************************************************************************ *************** 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 19:40:23 2020 Host name : nazare076.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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.09804650 Isotope 1 1 : 0.00000000 0.00000000 -3.40195350 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 -3.4019534961 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 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 3.360345 0.000000 1.000000 0.000000 IC 3.360345 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 150395.00 MHz ( 5.016637 cm-1) @ Nuclear repulsion energy : 4.857142857143 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 -1.73516293 -4.41034397 -14.71132396 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120098 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.72 seconds Total CPU time used in HERMIT: 2.02 seconds Total wall time used in HERMIT: 0.52 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 -104.884251 -10.683411 -8.072280 -2.396790 -0.650071 -0.347397 -0.222224 -0.197849 -0.021874 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 19:40:24 2020 Host name : nazare076.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 0.78 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -459.953416071 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004270 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.013898372 2.68D-01 -6.05D-02 5 2 2 0 Virial theorem: -V/T = 1.999656 @ MULPOP H 0.21; Cl -0.21; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.017986156 8.51D-02 -4.09D-03 5 2 2 0 Virial theorem: -V/T = 2.001220 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.018455741 1.90D-02 -4.70D-04 5 2 2 0 Virial theorem: -V/T = 2.000746 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -460.018524956 5.97D-03 -6.92D-05 5 2 2 0 Virial theorem: -V/T = 2.000778 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.018533104 1.66D-03 -8.15D-06 5 2 2 0 Virial theorem: -V/T = 2.000788 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.018533583 2.45D-04 -4.79D-07 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.018533590 5.62D-05 -7.74D-09 5 2 2 0 Virial theorem: -V/T = 2.000789 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.018533591 1.17D-05 -3.83D-10 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 10 -460.018533591 1.52D-06 -1.81D-11 5 2 2 0 Virial theorem: -V/T = 2.000790 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 11 -460.018533591 3.77D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.018533590864 3.77D-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 -104.86104394 -10.58042178 -8.04689984 -1.05897521 -0.51186476 -0.01069539 0.23273053 0.25134595 0.35323668 0.52750182 0.59642267 0.91619581 0.93434991 1.13608272 1.35206867 1.44756508 1.48019295 1.52547295 1.89199083 2.09453145 2.23261028 2.28988393 2.43204281 3.06093248 3.14755197 2 B1 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996 1.13997539 1.46030897 1.56909579 1.59738183 1.86926381 2.31426264 2.50553066 3.93289480 3.94230343 4.04366882 4.30422078 4.46905013 4.50056416 5.98092765 6.19711128 6.38813685 8.36317835 3 B2 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996 1.13997539 1.46030897 1.56909579 1.59738183 1.86926381 2.31426264 2.50553066 3.93289480 3.94230343 4.04366882 4.30422078 4.46905013 4.50056416 5.98092765 6.19711128 6.38813685 8.36317835 4 A2 0.52750182 1.48019295 1.52547295 2.09453145 3.92664259 3.95036378 4.01991755 4.29648837 6.04529696 8.06373973 8.71692385 E(LUMO) : -0.01069539 au (symmetry 1) - E(HOMO) : -0.46520672 au (symmetry 2) ------------------------------------------ gap : 0.45451133 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.305 0.330 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.018533590864 @ Nuclear repulsion: 4.857142857143 @ Electronic energy: -464.875676448007 @ Final gradient norm: 0.000000377017 Date and time (Linux) : Wed Jan 22 19:40:24 2020 Host name : nazare076.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 -0.0002 -0.0002 0.1245 0.5708 0.6958 0.0917 2 H :s 0.0000 -0.0000 0.0000 -0.0044 -0.0197 0.0062 -0.2288 3 H :s -0.0000 0.0001 -0.0001 -0.0248 -0.0257 -0.2719 2.1747 4 H :s -0.0000 0.0001 -0.0000 -0.0271 -0.0419 0.7810 -1.8171 5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0090 -0.0545 6 H :pz -0.0000 -0.0000 -0.0003 0.0140 0.0037 -0.0504 0.1975 7 H :pz -0.0000 0.0000 -0.0002 0.0077 0.0301 -0.0031 -0.1077 8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108 9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108 10 H :dzz -0.0000 -0.0000 -0.0000 0.0003 0.0006 0.0021 -0.0103 11 H :dxx 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302 12 H :dyy 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302 13 H :dzz -0.0000 0.0000 -0.0001 0.0026 0.0031 0.0204 -0.1311 14 H :fxxz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223 15 H :fyyz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0045 -0.0202 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0003 -0.0061 -0.0066 -0.1000 19 Cl :s 0.0065 -0.0086 -0.0073 0.9779 -0.1605 -0.1984 -0.1698 20 Cl :s 0.0011 0.0093 -0.0009 0.0148 0.0030 0.0472 1.9057 21 Cl :s -0.0034 -0.0167 0.0011 -0.0319 0.0054 0.1882 -1.5177 22 Cl :s -0.0015 0.0008 0.0020 0.0006 -0.0717 -0.7731 -3.3933 23 Cl :pz -0.0020 -0.0042 0.9876 -0.0015 0.0080 -0.0815 0.0816 24 Cl :pz -0.0066 -0.0242 -0.0393 -0.0108 -0.7024 0.2998 0.5024 25 Cl :pz 0.0038 0.0154 0.0257 0.0139 0.0120 0.3751 -0.3713 26 Cl :pz 0.0040 0.0153 0.0256 -0.0167 -0.0417 -0.6152 0.6529 27 Cl :pz 0.0015 0.0055 0.0082 0.0025 0.0113 0.5230 -0.3934 28 Cl :dxx -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445 29 Cl :dyy -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445 30 Cl :dzz -0.0006 -0.0003 -0.0010 0.0013 0.0143 0.0161 0.0776 31 Cl :dxx -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515 32 Cl :dyy -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515 33 Cl :dzz -0.0000 0.0051 0.0054 -0.0004 -0.0113 -0.0110 0.2549 34 Cl :dxx -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699 35 Cl :dyy -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699 36 Cl :dzz -0.0001 0.0009 0.0002 0.0031 0.0270 0.0804 0.7996 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850 42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0005 0.0832 -0.0808 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150 44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0023 -0.0028 0.0299 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285 48 Cl :g500 -0.0000 -0.0002 -0.0005 0.0006 0.0029 0.0042 0.0151 Orbital 8 9 10 11 12 13 14 1 H :s 0.0369 -0.1844 0.0000 -0.1293 -0.9188 0.1392 2.4453 2 H :s 0.1405 -0.0422 -0.0000 -0.1525 -0.0112 0.0030 1.4599 3 H :s -1.1961 0.1198 -0.0000 1.3512 0.1730 0.0545 -6.8503 4 H :s 1.2787 1.8153 -0.0000 -0.6510 -1.5287 -0.6516 0.1253 5 H :pz -0.0055 0.1474 0.0000 -0.4379 -0.7615 -0.0545 -0.2476 6 H :pz 0.0096 -0.5516 -0.0000 1.5709 2.8397 0.2022 0.9653 7 H :pz -0.1068 0.4839 0.0000 -0.9692 -2.5701 -0.1079 -1.0692 8 H :dxx 0.0044 0.0006 0.0013 -0.0050 -0.0110 0.0029 0.0271 9 H :dyy 0.0044 0.0006 -0.0013 -0.0050 -0.0110 0.0029 0.0271 10 H :dzz 0.0066 -0.0009 0.0000 -0.0084 -0.0016 -0.0006 0.0345 11 H :dxx 0.0741 -0.0140 -0.0079 -0.0836 -0.0522 0.0049 0.5560 12 H :dyy 0.0741 -0.0140 0.0079 -0.0836 -0.0522 0.0049 0.5560 13 H :dzz 0.0563 0.0363 0.0000 -0.0409 -0.1341 0.0241 0.4893 14 H :fxxz -0.0017 0.0535 0.0000 -0.1620 -0.2770 -0.0162 -0.0829 15 H :fyyz -0.0017 0.0535 -0.0000 -0.1620 -0.2770 -0.0162 -0.0829 16 H :fzzz -0.0015 0.0590 0.0000 -0.1601 -0.2873 -0.0216 -0.0965 17 Cl :s -0.0115 -0.0059 -0.0000 -0.0018 0.0002 0.0319 0.0020 18 Cl :s -0.1927 -0.1020 -0.0000 -0.0293 0.0081 0.6104 0.0380 19 Cl :s -0.2328 -0.1346 -0.0000 -0.0305 0.0393 2.3188 0.1340 20 Cl :s 3.9017 2.2674 -0.0000 0.6899 -0.3593 -12.1236 -0.8730 21 Cl :s -1.7862 -0.0539 0.0000 -0.7071 -1.8969 13.4037 0.8178 22 Cl :s -10.3747 -8.3649 0.0000 -0.7808 5.9194 16.3842 1.8139 23 Cl :pz 0.3630 -1.0584 -0.0000 -0.5047 0.3483 -0.2969 0.9967 24 Cl :pz 1.3992 -4.0978 -0.0000 -1.8771 0.8284 -0.8907 3.1142 25 Cl :pz -1.7641 4.6454 0.0000 2.2642 -2.5380 1.8033 -5.4744 26 Cl :pz 3.1109 -7.4979 0.0000 -3.7631 5.3627 -3.5316 9.8370 27 Cl :pz -0.9213 3.8818 0.0000 1.1042 -2.2097 0.1180 -2.2232 28 Cl :dxx 0.1146 0.0457 -0.0685 0.0663 -0.0362 -0.3215 -0.0402 29 Cl :dyy 0.1146 0.0457 0.0685 0.0663 -0.0362 -0.3215 -0.0402 30 Cl :dzz 0.1040 0.0932 0.0000 -0.0806 0.0435 -0.2747 0.0166 31 Cl :dxx 0.5201 0.3246 -0.0532 0.0744 -0.0708 -1.6302 -0.0797 32 Cl :dyy 0.5201 0.3246 0.0532 0.0744 -0.0708 -1.6302 -0.0797 33 Cl :dzz 0.5199 0.2657 -0.0000 0.1507 0.0071 -1.6832 -0.1977 34 Cl :dxx 1.7778 1.2767 -0.4865 0.4204 -0.9435 -3.9401 -0.3627 35 Cl :dyy 1.7778 1.2767 0.4865 0.4204 -0.9435 -3.9401 -0.3627 36 Cl :dzz 1.7902 1.1342 0.0000 -0.1867 0.2776 -3.9024 0.1395 37 Cl :fxxz -0.0125 0.0215 -0.0001 0.0070 -0.0339 0.0155 -0.0453 38 Cl :fyyz -0.0125 0.0215 0.0001 0.0070 -0.0339 0.0155 -0.0453 39 Cl :fzzz -0.0069 0.0086 -0.0000 0.0055 -0.0169 0.0137 -0.0256 40 Cl :fxxz -0.4036 0.9712 0.0030 0.4975 -0.6935 0.4735 -1.2679 41 Cl :fyyz -0.4036 0.9712 -0.0030 0.4975 -0.6935 0.4735 -1.2679 42 Cl :fzzz -0.4239 1.0215 -0.0000 0.4956 -0.7577 0.4773 -1.4633 43 Cl :g500 0.0302 0.0128 0.0084 0.0073 0.0019 -0.0886 -0.0120 44 Cl :g500 0.0605 0.0257 -0.0000 0.0146 0.0037 -0.1772 -0.0239 45 Cl :g500 0.0594 0.0413 0.0071 0.0118 -0.0176 -0.1652 -0.0122 46 Cl :g500 0.0302 0.0128 -0.0084 0.0073 0.0019 -0.0886 -0.0120 47 Cl :g500 0.0594 0.0413 -0.0071 0.0118 -0.0176 -0.1652 -0.0122 48 Cl :g500 0.0299 0.0257 0.0000 -0.0032 -0.0144 -0.0776 0.0080 Orbital 15 1 H :s -0.6995 2 H :s -0.6954 3 H :s 3.3953 4 H :s -0.6690 5 H :pz 0.5648 6 H :pz -2.1357 7 H :pz 1.4591 11 H :dxx -0.2012 12 H :dyy -0.2012 13 H :dzz -0.3542 14 H :fxxz 0.2068 15 H :fyyz 0.2068 16 H :fzzz 0.2007 18 Cl :s 0.1151 19 Cl :s 0.4716 20 Cl :s -3.1579 21 Cl :s 3.3803 22 Cl :s 4.2590 23 Cl :pz 3.2848 24 Cl :pz 10.7085 25 Cl :pz -15.6016 26 Cl :pz 25.6458 27 Cl :pz -4.7287 28 Cl :dxx 0.0185 29 Cl :dyy 0.0185 30 Cl :dzz -0.2199 31 Cl :dxx -0.5441 32 Cl :dyy -0.5441 33 Cl :dzz -0.2593 34 Cl :dxx -1.0721 35 Cl :dyy -1.0721 36 Cl :dzz -1.2382 37 Cl :fxxz -0.0726 38 Cl :fyyz -0.0726 39 Cl :fzzz -0.0480 40 Cl :fxxz -3.3989 41 Cl :fyyz -3.3989 42 Cl :fzzz -3.5323 45 Cl :g500 -0.0644 47 Cl :g500 -0.0644 48 Cl :g500 -0.0605 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434 2 H :px -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628 3 H :px -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505 4 H :dxz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205 5 H :dxz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607 6 H :fxxx 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 7 H :fxyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 8 H :fxzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629 9 Cl :px -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538 10 Cl :px -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554 11 Cl :px 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348 12 Cl :px 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304 13 Cl :px 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745 14 Cl :dxz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329 15 Cl :dxz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164 16 Cl :dxz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740 17 Cl :fxxx -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 18 Cl :fxyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 19 Cl :fxzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244 20 Cl :fxxx -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 21 Cl :fxyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 22 Cl :fxzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826 23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.4958 -2.1937 0.0048 0.3671 2 H :px -0.0000 1.8956 8.3560 -0.0332 -1.4108 3 H :px -0.0000 -0.7666 -1.6795 -0.0502 0.7722 4 H :dxz 0.0000 -0.0297 0.0041 0.0090 -0.1304 5 H :dxz -0.0000 0.2332 -0.0541 -0.1037 1.1557 6 H :fxxx -0.0006 -0.1833 -0.8346 0.0009 0.1386 7 H :fxyy 0.0018 -0.1833 -0.8346 0.0009 0.1386 8 H :fxzz 0.0000 -0.1988 -0.8325 0.0022 0.1243 9 Cl :px 0.0000 -0.2824 -0.3035 1.0322 -0.3228 10 Cl :px 0.0000 -0.9693 -0.9698 4.7505 -0.9447 11 Cl :px -0.0000 1.3673 1.3340 -11.5211 0.7020 12 Cl :px 0.0000 -2.3170 -1.9680 30.9589 0.4137 13 Cl :px -0.0000 0.5984 0.6182 -2.7626 0.1302 14 Cl :dxz -0.0000 0.5833 0.0748 0.0162 -0.1039 15 Cl :dxz 0.0000 -0.9833 -0.0871 -0.0548 0.3158 16 Cl :dxz -0.0000 -0.7548 -0.1773 -0.0743 0.6495 17 Cl :fxxx 0.0216 0.0157 -0.0008 -0.1837 -0.0173 18 Cl :fxyy -0.0648 0.0157 -0.0008 -0.1837 -0.0173 19 Cl :fxzz -0.0000 -0.0309 0.0181 -0.1831 -0.0006 20 Cl :fxxx -0.2167 0.2008 0.3163 -4.2332 0.0563 21 Cl :fxyy 0.6501 0.2008 0.3163 -4.2332 0.0563 22 Cl :fxzz -0.0000 0.7919 0.0938 -4.1613 -0.4755 23 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300 24 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300 25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434 2 H :py -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628 3 H :py -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505 4 H :dyz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205 5 H :dyz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607 6 H :fxxy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 7 H :fyyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711 8 H :fyzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629 9 Cl :py -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538 10 Cl :py -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554 11 Cl :py 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348 12 Cl :py 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304 13 Cl :py 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745 14 Cl :dyz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329 15 Cl :dyz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164 16 Cl :dyz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740 17 Cl :fxxy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 18 Cl :fyyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101 19 Cl :fyzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244 20 Cl :fxxy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 21 Cl :fyyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622 22 Cl :fyzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826 23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418 25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.4958 -2.1937 0.0048 0.3671 2 H :py -0.0000 1.8956 8.3560 -0.0332 -1.4108 3 H :py -0.0000 -0.7666 -1.6795 -0.0502 0.7722 4 H :dyz 0.0000 -0.0297 0.0041 0.0090 -0.1304 5 H :dyz -0.0000 0.2332 -0.0541 -0.1037 1.1557 6 H :fxxy 0.0018 -0.1833 -0.8346 0.0009 0.1386 7 H :fyyy -0.0006 -0.1833 -0.8346 0.0009 0.1386 8 H :fyzz 0.0000 -0.1988 -0.8325 0.0022 0.1243 9 Cl :py 0.0000 -0.2824 -0.3035 1.0322 -0.3228 10 Cl :py 0.0000 -0.9693 -0.9698 4.7505 -0.9447 11 Cl :py -0.0000 1.3673 1.3340 -11.5211 0.7020 12 Cl :py -0.0000 -2.3170 -1.9680 30.9589 0.4137 13 Cl :py -0.0000 0.5984 0.6182 -2.7626 0.1302 14 Cl :dyz -0.0000 0.5833 0.0748 0.0162 -0.1039 15 Cl :dyz 0.0000 -0.9833 -0.0871 -0.0548 0.3158 16 Cl :dyz -0.0000 -0.7548 -0.1773 -0.0743 0.6495 17 Cl :fxxy -0.0648 0.0157 -0.0008 -0.1837 -0.0173 18 Cl :fyyy 0.0216 0.0157 -0.0008 -0.1837 -0.0173 19 Cl :fyzz 0.0000 -0.0309 0.0181 -0.1831 -0.0006 20 Cl :fxxy 0.6501 0.2008 0.3163 -4.2332 0.0563 21 Cl :fyyy -0.2167 0.2008 0.3163 -4.2332 0.0563 22 Cl :fyzz -0.0000 0.7919 0.0938 -4.1613 -0.4755 23 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300 24 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300 25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0027 -0.0159 0.0343 -0.1384 -0.0038 -0.0000 0.0004 2 H :dxy 0.0159 0.1040 -0.2254 1.0530 -0.1011 0.0000 0.0395 3 H :fxyz -0.0001 -0.0005 -0.0084 -0.0090 0.0782 0.0000 -0.0059 4 Cl :dxy 0.1370 -0.9051 -0.1810 0.0902 -0.0566 0.0000 -0.3791 5 Cl :dxy 0.1064 1.5763 0.3264 -0.1570 -0.2932 -0.0000 -2.4522 6 Cl :dxy 0.9730 0.9877 0.2284 -0.1862 -0.0661 0.0000 -0.6158 7 Cl :fxyz 0.0002 0.0209 -0.1010 -0.0037 -0.0490 0.0000 0.0444 8 Cl :fxyz -0.0061 -0.1718 0.9939 0.3380 0.0195 -0.0000 -0.0182 9 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 -0.2887 0.4394 10 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 0.2887 0.4394 11 Cl :g500 -0.0142 -0.2930 -0.0661 0.0623 0.6957 0.0000 0.3447 Orbital 8 9 10 1 H :dxy -0.0035 0.0161 -1.2284 2 H :dxy -0.0860 0.0277 0.6167 3 H :fxyz 0.0522 0.9995 0.0210 4 Cl :dxy 0.0167 0.0050 0.0046 5 Cl :dxy 0.0602 -0.0125 -0.0328 6 Cl :dxy 0.0269 -0.0503 -0.0537 7 Cl :fxyz 1.2613 -0.1120 -0.0461 8 Cl :fxyz -0.7021 0.1393 0.0764 9 Cl :g500 -0.0160 0.0176 0.0124 10 Cl :g500 -0.0160 0.0176 0.0124 11 Cl :g500 0.0116 -0.0751 -0.0216 Total CPU time used in SIRIUS : 1.38 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Wed Jan 22 19:40:24 2020 Host name : nazare076.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 : -460.3815907873660080 Iter. 1: Coupled cluster CC2 energy : -460.3815420840462025 Iter. 2: Coupled cluster CC2 energy : -460.3835331138046740 Iter. 3: Coupled cluster CC2 energy : -460.3838275848662533 Iter. 4: Coupled cluster CC2 energy : -460.3837842125811335 Iter. 5: Coupled cluster CC2 energy : -460.3837798006524622 Iter. 6: Coupled cluster CC2 energy : -460.3837838683344899 Iter. 7: Coupled cluster CC2 energy : -460.3837841557692059 Iter. 8: Coupled cluster CC2 energy : -460.3837839889280303 Iter. 9: Coupled cluster CC2 energy : -460.3837840117063251 Iter. 10: Coupled cluster CC2 energy : -460.3837840054650314 CC2 energy converged to within 0.10D-07 is -460.383784005465 Final 2-norm of the CC vector function: 4.47448063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total MP2 energy: -460.3815907874 Total CC2 energy: -460.3837840055 +--------------------------------------------+ ! 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.175 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3118482937 8.4858237345 2 0.5090699905 13.8524991024 3 0.5448539942 14.8262313738 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.071935711785898 @@ 1 2 -459.874714014922290 @@ 1 3 -459.838930011291950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6305 % Double Excitation Contribution : 3.3695 % ||T1||/||T2|| : 5.3552 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 | | 0.949486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.075159 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.053674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.196602 Printed all double excitations greater than 0.036712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1190 % Double Excitation Contribution : 3.8810 % ||T1||/||T2|| : 4.9766 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 | | 0.791769 | | 1 1 | 3 5 | 175 | | 0.326166 | | 2 2 | 1 2 | 239 | | 0.278252 | | 3 3 | 1 2 | 285 | | 0.278252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.048900 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.059152 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044325 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0508 % Double Excitation Contribution : 3.9492 % ||T1||/||T2|| : 4.9317 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 | | -0.429342 | | 1 1 | 3 5 | 175 | | 0.525640 | | 1 1 | 4 5 | 176 | | -0.222464 | | 2 2 | 1 2 | 239 | | 0.414763 | | 2 2 | 2 2 | 240 | | 0.200571 | | 3 3 | 1 2 | 285 | | 0.414763 | | 3 3 | 2 2 | 286 | | 0.200571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.071456 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.049285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039745 -------------------------- 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.175 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1349629687 3.6725291968 2 0.4590642606 12.4917739723 3 0.4876989875 13.2709645289 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.248821036715242 @@ 1 2 -459.924719744862671 @@ 1 3 -459.896085017919916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5266 % Double Excitation Contribution (+/-): 0.1241 % / 0.3493 % ||T1||/||T2|| : 14.4999 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 | | 0.957814 | | 1 1 | 2 5 | 174 | | 0.220801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.4243 % / 0.6813 % ||T1||/||T2|| : 9.4576 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 | | 0.665875 | | 3 3 | 1 2 | 285 | | 0.665875 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023733 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031650 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.023733 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031650 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1871 % Double Excitation Contribution (+/-): 0.2217 % / 0.5912 % ||T1||/||T2|| : 11.0461 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 | | 0.926393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.019914 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.020668 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.019330 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.019330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018032 ******************************************************************************* -------------------------- 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 0.1403639138 3.8194963878 2 0.4214374917 11.4678975075 3 0.4571308260 12.4391625394 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.243420091659232 @@ 2 2 -459.962346513753232 @@ 2 3 -459.926653179507070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1479 % Double Excitation Contribution : 5.8521 % ||T1||/||T2|| : 4.0110 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 | | 0.952238 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.160240 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.058579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7324 % Double Excitation Contribution : 5.2676 % ||T1||/||T2|| : 4.2408 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 | | 0.919614 | | 1 2 | 3 2 | 161 | | 0.251142 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.057122 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.129495 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.079450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9416 % Double Excitation Contribution : 5.0584 % ||T1||/||T2|| : 4.3323 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 | | -0.214384 | | 1 2 | 3 2 | 161 | | 0.940367 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.094223 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073257 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.079293 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044982 ******************************************************************************* -------------------------- 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 0.1244435418 3.3862810295 2 0.4075986933 11.0913246455 3 0.4494453178 12.2300292233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.259340463625165 @@ 2 2 -459.976185312214227 @@ 2 3 -459.934338687692502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.2281 % / 1.1699 % ||T1||/||T2|| : 8.3980 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 | | 0.969850 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066887 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027654 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4880 % Double Excitation Contribution (+/-): 0.4705 % / 1.0416 % ||T1||/||T2|| : 8.0707 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 | | 0.884586 | | 1 2 | 3 2 | 161 | | 0.378112 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026428 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.046801 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.057137 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0935 % Double Excitation Contribution (+/-): 0.6360 % / 1.2706 % ||T1||/||T2|| : 7.1729 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 | | -0.331214 | | 1 2 | 3 2 | 161 | | 0.911276 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.039260 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.047433 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031684 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.043680 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.046425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027616 ******************************************************************************* -------------------------- 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 0.1403639138 3.8194963878 2 0.4214374917 11.4678975075 3 0.4571308260 12.4391625394 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.243420091659232 @@ 3 2 -459.962346513753232 @@ 3 3 -459.926653179507014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1479 % Double Excitation Contribution : 5.8521 % ||T1||/||T2|| : 4.0110 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 | | 0.952238 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.160240 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.058579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7324 % Double Excitation Contribution : 5.2676 % ||T1||/||T2|| : 4.2408 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 | | 0.919614 | | 1 3 | 3 2 | 183 | | 0.251142 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.057122 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.079450 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.129495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9416 % Double Excitation Contribution : 5.0584 % ||T1||/||T2|| : 4.3323 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 | | -0.214384 | | 1 3 | 3 2 | 183 | | 0.940367 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.094223 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.079293 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056769 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044982 ******************************************************************************* -------------------------- 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 0.1244435418 3.3862810295 2 0.4075986933 11.0913246455 3 0.4494453178 12.2300292233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.259340463625165 @@ 3 2 -459.976185312214227 @@ 3 3 -459.934338687692502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.2281 % / 1.1699 % ||T1||/||T2|| : 8.3980 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 | | 0.969850 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025838 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066887 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4880 % Double Excitation Contribution (+/-): 0.4705 % / 1.0416 % ||T1||/||T2|| : 8.0707 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 | | 0.884586 | | 1 3 | 3 2 | 183 | | 0.378112 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026428 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026635 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.046801 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.057137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0935 % Double Excitation Contribution (+/-): 0.6360 % / 1.2706 % ||T1||/||T2|| : 7.1729 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 | | -0.331214 | | 1 3 | 3 2 | 183 | | 0.911276 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.039260 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.047433 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.043680 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.046425 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027616 ******************************************************************************* -------------------------- 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 0.4906396500 13.3509840236 2 0.4927041137 13.4071609392 3 0.5491613657 14.9434409166 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.893144355508468 @@ 4 2 -459.891079891782965 @@ 4 3 -459.834622639719953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7893 % Double Excitation Contribution : 4.2107 % ||T1||/||T2|| : 4.7696 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 | | 0.670657 | | 3 2 | 1 2 | 79 | | 0.670631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064695 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050320 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043562 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064698 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043563 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9056 % Double Excitation Contribution : 4.0944 % ||T1||/||T2|| : 4.8398 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 | | -0.664231 | | 3 2 | 1 2 | 79 | | 0.664237 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064746 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041175 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041175 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.064746 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041174 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3116 % Double Excitation Contribution : 3.6884 % ||T1||/||T2|| : 5.1100 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 | | 0.654341 | | 3 2 | 2 2 | 80 | | -0.654462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.055418 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.055406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038411 ******************************************************************************* -------------------------- 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 0.4776253549 12.9968470417 2 0.4942900714 13.4503170453 3 0.5290192925 14.3953472221 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.906158650524674 @@ 4 2 -459.889493934017821 @@ 4 3 -459.854764712987333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7171 % Double Excitation Contribution (+/-): 0.3905 % / 0.8923 % ||T1||/||T2|| : 8.7721 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 | | 0.671205 | | 3 2 | 1 2 | 79 | | 0.671209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.025829 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031724 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.025830 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5543 % Double Excitation Contribution (+/-): 0.4183 % / 1.0274 % ||T1||/||T2|| : 8.2564 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 | | 0.676115 | | 3 2 | 1 2 | 79 | | -0.676110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.026766 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.032926 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024421 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.026766 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.032926 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9182 % Double Excitation Contribution (+/-): 0.3214 % / 0.7604 % ||T1||/||T2|| : 9.5624 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 | | 0.652813 | | 3 2 | 2 2 | 80 | | 0.652910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.025289 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.025552 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.025288 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.025551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 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 : -460.3837840054650314 Iter. 1: Coupled cluster CCSD energy : -460.3924993786454252 Iter. 2: Coupled cluster CCSD energy : -460.4001404327858609 Iter. 3: Coupled cluster CCSD energy : -460.3999558253470354 Iter. 4: Coupled cluster CCSD energy : -460.3999868036960379 Iter. 5: Coupled cluster CCSD energy : -460.4000220403030426 Iter. 6: Coupled cluster CCSD energy : -460.4000292544567401 Iter. 7: Coupled cluster CCSD energy : -460.4000277073562870 Iter. 8: Coupled cluster CCSD energy : -460.4000290286275003 Iter. 9: Coupled cluster CCSD energy : -460.4000288876728746 Iter. 10: Coupled cluster CCSD energy : -460.4000288176911795 Iter. 11: Coupled cluster CCSD energy : -460.4000288197846089 CCSD energy converged to within 0.10D-07 is -460.400028819785 Final 2-norm of the CC vector function: 1.47914292D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total RSTAR energy: -460.3837840055 Total CCSD energy: -460.4000288198 +--------------------------------------------+ ! 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 0.3094520036 8.4206173639 2 0.5017405186 13.6530540262 3 0.5273212340 14.3491406995 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.090576816206294 @@ 1 2 -459.898288301154025 @@ 1 3 -459.872707585820422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0118 % Double Excitation Contribution : 6.9882 % ||T1||/||T2|| : 3.6483 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 | | 0.925564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.164312 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076075 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.065011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192885 Printed all double excitations greater than 0.052870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9511 % Double Excitation Contribution : 15.0489 % ||T1||/||T2|| : 2.3759 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 | | 0.792930 | | 1 1 | 3 5 | 175 | | 0.268429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.242998 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.161472 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.114463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8939 Printed all single excitations greater than 0.184338 Printed all double excitations greater than 0.077586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2653 % Double Excitation Contribution : 27.7347 % ||T1||/||T2|| : 1.6142 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 | | 0.521627 | | 1 1 | 3 5 | 175 | | 0.316233 | | 2 2 | 1 2 | 239 | | 0.375157 | | 3 3 | 1 2 | 285 | | 0.375157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.135371 | | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.282120 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.169794 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.118909 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.118909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8992 Printed all single excitations greater than 0.170018 Printed all double excitations greater than 0.105327 -------------------------- 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 0.1357887143 3.6949988773 2 0.4583827279 12.4732285239 3 0.4876814115 13.2704862615 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.264240105445367 @@ 1 2 -459.941646091890902 @@ 1 3 -459.912347408245012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3891 % Double Excitation Contribution (+/-): 0.1281 % / 0.4828 % ||T1||/||T2|| : 12.7554 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 | | 0.956756 | | 1 1 | 2 5 | 174 | | 0.222303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.016192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7585 % Double Excitation Contribution (+/-): 0.3532 % / 0.8883 % ||T1||/||T2|| : 8.9188 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 | | 0.664590 | | 3 3 | 1 2 | 285 | | 0.664590 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.035748 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.035748 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2070 % / 1.0043 % ||T1||/||T2|| : 9.0308 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 | | 0.854346 | | 2 2 | 2 2 | 240 | | 0.233165 | | 3 3 | 2 2 | 286 | | 0.233165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.024211 | | 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.024248 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.023763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 ******************************************************************************* -------------------------- 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 0.1322654444 3.5991258252 2 0.4224602281 11.4957275809 3 0.4616964445 12.5633993404 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.267763375387915 @@ 2 2 -459.977568591659804 @@ 2 3 -459.938332375258369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2352 % Double Excitation Contribution : 11.7648 % ||T1||/||T2|| : 2.7386 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 | | 0.918982 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.262508 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.084480 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.069209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187867 Printed all double excitations greater than 0.068600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0649 % Double Excitation Contribution : 6.9351 % ||T1||/||T2|| : 3.6632 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 | | 0.868886 | | 1 2 | 3 2 | 161 | | 0.357706 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084867 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056046 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.130903 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1375 % Double Excitation Contribution : 5.8625 % ||T1||/||T2|| : 4.0072 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 | | -0.301694 | | 1 2 | 3 2 | 161 | | 0.901330 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.090203 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069052 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.094833 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.048799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048425 ******************************************************************************* -------------------------- 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 0.1196090870 3.2547288222 2 0.4065384028 11.0624726751 3 0.4549375565 12.3794806413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.280419732754865 @@ 2 2 -459.993490416968655 @@ 2 3 -459.945091263290578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3045 % Double Excitation Contribution (+/-): 0.1469 % / 2.5486 % ||T1||/||T2|| : 6.0082 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 | | 0.961040 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.118963 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.3583 % / 1.8313 % ||T1||/||T2|| : 6.6837 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 | | 0.841204 | | 1 2 | 3 2 | 161 | | 0.451404 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.066862 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036535 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.066088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.4027 % / 1.4713 % ||T1||/||T2|| : 7.2362 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 | | -0.381910 | | 1 2 | 3 2 | 161 | | 0.875639 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.045856 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029984 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.035391 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.054610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 ******************************************************************************* -------------------------- 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 0.1322654444 3.5991258252 2 0.4224602281 11.4957275809 3 0.4616964445 12.5633993404 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.267763375388370 @@ 3 2 -459.977568591660372 @@ 3 3 -459.938332375258938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2352 % Double Excitation Contribution : 11.7648 % ||T1||/||T2|| : 2.7386 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 | | 0.918982 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.262508 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.084480 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.069209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187867 Printed all double excitations greater than 0.068600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0649 % Double Excitation Contribution : 6.9351 % ||T1||/||T2|| : 3.6632 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 | | 0.868886 | | 1 3 | 3 2 | 183 | | 0.357706 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072235 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084867 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056046 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.130903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1375 % Double Excitation Contribution : 5.8625 % ||T1||/||T2|| : 4.0072 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 | | -0.301694 | | 1 3 | 3 2 | 183 | | 0.901330 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.090203 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.094833 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.048799 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048425 ******************************************************************************* -------------------------- 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 0.1196090870 3.2547288222 2 0.4065384028 11.0624726751 3 0.4549375565 12.3794806413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.280419732755320 @@ 3 2 -459.993490416969166 @@ 3 3 -459.945091263291090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3045 % Double Excitation Contribution (+/-): 0.1469 % / 2.5486 % ||T1||/||T2|| : 6.0082 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 | | 0.961040 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.118963 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.3583 % / 1.8313 % ||T1||/||T2|| : 6.6837 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 | | 0.841204 | | 1 3 | 3 2 | 183 | | 0.451404 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.066862 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036535 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.066088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1260 % Double Excitation Contribution (+/-): 0.4027 % / 1.4713 % ||T1||/||T2|| : 7.2362 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 | | -0.381910 | | 1 3 | 3 2 | 183 | | 0.875639 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.045856 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.035391 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.054610 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027379 ******************************************************************************* -------------------------- 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 0.4894987394 13.3199382670 2 0.4913936891 13.3715024734 3 0.5463363786 14.8665691057 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.910530080425929 @@ 4 2 -459.908635130648634 @@ 4 3 -459.853692441194084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6332 % Double Excitation Contribution : 5.3668 % ||T1||/||T2|| : 4.1992 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 | | 0.668740 | | 3 2 | 1 2 | 79 | | 0.668740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069497 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054229 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.069497 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194559 Printed all double excitations greater than 0.046333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7965 % Double Excitation Contribution : 5.2035 % ||T1||/||T2|| : 4.2682 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 | | -0.662721 | | 3 2 | 1 2 | 79 | | 0.662722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.069619 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.069619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1012 % Double Excitation Contribution : 4.8988 % ||T1||/||T2|| : 4.4060 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 | | 0.648426 | | 3 2 | 2 2 | 80 | | -0.648379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.048967 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.048972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044266 ******************************************************************************* -------------------------- 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 0.4769312429 12.9779592934 2 0.4928812226 13.4119803185 3 0.5265596955 14.3284181831 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.923097576845066 @@ 4 2 -459.907147597167693 @@ 4 3 -459.873469124306837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5836 % Double Excitation Contribution (+/-): 0.2685 % / 1.1479 % ||T1||/||T2|| : 8.3429 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 | | 0.672825 | | 3 2 | 1 2 | 79 | | 0.672825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.036210 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.2740 % / 1.3245 % ||T1||/||T2|| : 7.8461 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 | | 0.679115 | | 3 2 | 1 2 | 79 | | -0.679115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.036304 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026217 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.036304 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6457 % Double Excitation Contribution (+/-): 0.2098 % / 1.1446 % ||T1||/||T2|| : 8.5345 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 | | 0.650368 | | 3 2 | 2 2 | 80 | | 0.650372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023880 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023275 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 : -460.4000288197846089 Iter. 1: Coupled cluster CC3 energy : -460.4131018723274451 Iter. 2: Coupled cluster CC3 energy : -460.4135529802607039 Iter. 3: Coupled cluster CC3 energy : -460.4141050479723845 Iter. 4: Coupled cluster CC3 energy : -460.4141598557907855 Iter. 5: Coupled cluster CC3 energy : -460.4141460075504710 Iter. 6: Coupled cluster CC3 energy : -460.4141471196135740 Iter. 7: Coupled cluster CC3 energy : -460.4141483315243022 Iter. 8: Coupled cluster CC3 energy : -460.4141478914916661 Iter. 9: Coupled cluster CC3 energy : -460.4141477993803164 Iter. 10: Coupled cluster CC3 energy : -460.4141477691824207 Iter. 11: Coupled cluster CC3 energy : -460.4141477626250207 CC3 energy converged to within 0.10D-07 is -460.414147762625 Final 2-norm of the CC vector function: 5.35063277D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0185335909 Total RSTAR energy: -460.4000288198 Total CC3 energy: -460.4141477626 +--------------------------------------------+ ! 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= 0.527321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3017846542 8.2119781751 2 0.4694871854 12.7753961832 3 0.5054507693 13.7540150814 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.112363108387115 @@ 1 2 -459.944660577240427 @@ 1 3 -459.908696993369119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8693 % Double Excitation Contribution : 9.1307 % ||T1||/||T2|| : 3.1547 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 | | 0.918717 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.203124 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092572 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7037 % Double Excitation Contribution : 58.2963 % ||T1||/||T2|| : 0.8458 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 | | -0.361457 | | 1 1 | 1 5 | 173 | | -0.231457 | | 1 1 | 2 5 | 174 | | 0.403733 | | 1 1 | 6 5 | 178 | | 0.148709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.478069 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.216469 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.281824 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.281824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8964 Printed all single excitations greater than 0.129157 Printed all double excitations greater than 0.152704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8291 % Double Excitation Contribution : 17.1709 % ||T1||/||T2|| : 2.1963 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 | | 0.284954 | | 1 1 | 2 5 | 174 | | 0.672453 | | 1 1 | 3 5 | 175 | | 0.309306 | | 2 2 | 1 2 | 239 | | 0.287306 | | 3 3 | 1 2 | 285 | | 0.287306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.118899 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.087751 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146964 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.182021 Printed all double excitations greater than 0.082876 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= 0.505451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301912 8.215450 2 0.470089 12.791767 3 0.505609 13.758310 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= 0.505609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301911 8.215429 2 0.470086 12.791678 3 0.505608 13.758290 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.908539904787403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8875 % Double Excitation Contribution : 9.1125 % ||T1||/||T2|| : 3.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.918758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202815 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092457 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0903 % Double Excitation Contribution : 57.9097 % ||T1||/||T2|| : 0.8525 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 | | -0.361566 | | 1 1 | 1 5 | 173 | | -0.231276 | | 1 1 | 2 5 | 174 | | 0.407817 | | 1 1 | 6 5 | 178 | | 0.148752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477857 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.217256 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.278853 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.278853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8965 Printed all single excitations greater than 0.129754 Printed all double excitations greater than 0.152197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7925 % Double Excitation Contribution : 17.2075 % ||T1||/||T2|| : 2.1935 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 | | 0.287585 | | 1 1 | 2 5 | 174 | | 0.669739 | | 1 1 | 3 5 | 175 | | 0.309239 | | 2 2 | 1 2 | 239 | | 0.289069 | | 3 3 | 1 2 | 285 | | 0.289069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.119196 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.086756 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.146853 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | -0.146853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.181981 Printed all double excitations greater than 0.082964 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= 0.470086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302112 8.220877 2 0.471025 12.817246 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= 0.471025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302107 8.220753 2 0.471007 12.816755 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.943140668343233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9157 % Double Excitation Contribution : 9.0843 % ||T1||/||T2|| : 3.1635 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 | | 0.918824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.202349 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.092250 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.062926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7064 % Double Excitation Contribution : 57.2936 % ||T1||/||T2|| : 0.8634 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 | | -0.361611 | | 1 1 | 1 5 | 173 | | -0.230940 | | 1 1 | 2 5 | 174 | | 0.414460 | | 1 1 | 6 5 | 178 | | 0.148685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.477326 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.218479 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.274221 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.274221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8966 Printed all single excitations greater than 0.130700 Printed all double excitations greater than 0.151385 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302983 8.244580 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302979 8.244484 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.111168542262703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0417 % Double Excitation Contribution : 8.9583 % ||T1||/||T2|| : 3.1879 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 | | 0.919123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.200210 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.091356 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.063243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059861 -------------------------- 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= 0.487681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1386470007 3.7727768047 2 0.4570810083 12.4378069307 3 0.4861214248 13.2280368630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.275500761956835 @@ 1 2 -459.957066754369691 @@ 1 3 -459.928026337821166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2882 % Double Excitation Contribution (+/-): 0.1515 % / 0.5603 % ||T1||/||T2|| : 11.8109 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 | | 0.956800 | | 1 1 | 2 5 | 174 | | 0.221248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2529 % Double Excitation Contribution (+/-): 0.5093 % / 1.2378 % ||T1||/||T2|| : 7.4992 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 | | 0.662289 | | 3 3 | 1 2 | 285 | | 0.662289 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2556 % Double Excitation Contribution (+/-): 0.2830 % / 1.4614 % ||T1||/||T2|| : 7.5051 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 | | -0.254455 | | 1 1 | 2 5 | 174 | | 0.797029 | | 2 2 | 2 2 | 240 | | 0.279084 | | 3 3 | 2 2 | 286 | | 0.279084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 | | 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026415 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= 0.486121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138647 3.772775 2 0.457077 12.437688 3 0.486122 13.228058 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.928025570114528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2882 % Double Excitation Contribution (+/-): 0.1515 % / 0.5603 % ||T1||/||T2|| : 11.8109 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 | | 0.956800 | | 1 1 | 2 5 | 174 | | 0.221249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017716 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2529 % Double Excitation Contribution (+/-): 0.5093 % / 1.2378 % ||T1||/||T2|| : 7.4992 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 | | 0.662288 | | 3 3 | 1 2 | 285 | | 0.662288 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026974 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046442 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026974 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046442 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2556 % Double Excitation Contribution (+/-): 0.2830 % / 1.4614 % ||T1||/||T2|| : 7.5051 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 | | -0.254455 | | 1 1 | 2 5 | 174 | | 0.797029 | | 2 2 | 2 2 | 240 | | 0.279086 | | 3 3 | 2 2 | 286 | | 0.279086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.038129 | | 1 1 1 1 | 1 2 5 4 | 173 131 | (-) 15009 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.026415 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= 0.457077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138667 3.773332 2 0.457091 12.438074 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.957056955773226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2893 % Double Excitation Contribution (+/-): 0.1512 % / 0.5595 % ||T1||/||T2|| : 11.8194 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 | | 0.956804 | | 1 1 | 2 5 | 174 | | 0.221254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017690 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2627 % Double Excitation Contribution (+/-): 0.5057 % / 1.2315 % ||T1||/||T2|| : 7.5208 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 | | 0.662324 | | 3 3 | 1 2 | 285 | | 0.662324 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.026818 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.046239 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.026818 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.046239 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.032963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026361 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138877 3.779044 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138877 3.779044 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 -460.275270452397820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3002 % Double Excitation Contribution (+/-): 0.1483 % / 0.5515 % ||T1||/||T2|| : 11.9125 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 | | 0.956801 | | 1 1 | 2 5 | 174 | | 0.221385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.017381 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016730 ******************************************************************************* -------------------------- 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= 0.461696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1216881448 3.3113028621 2 0.4171785075 11.3520046504 3 0.4569926710 12.4354031524 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.292459617817883 @@ 2 2 -459.996969255173042 @@ 2 3 -459.957155091599361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7954 % Double Excitation Contribution : 16.2046 % ||T1||/||T2|| : 2.2740 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 | | 0.894303 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322262 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183080 Printed all double excitations greater than 0.080510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6987 % Double Excitation Contribution : 11.3013 % ||T1||/||T2|| : 2.8015 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 | | -0.190824 | | 1 2 | 2 2 | 160 | | 0.855645 | | 1 2 | 3 2 | 161 | | 0.309696 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149971 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182758 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188360 Printed all double excitations greater than 0.067235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3670 % Double Excitation Contribution : 8.6330 % ||T1||/||T2|| : 3.2532 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 | | -0.239153 | | 1 2 | 3 2 | 161 | | 0.909039 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125708 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083980 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123600 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058764 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= 0.456993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121718 3.312116 2 0.417187 11.352234 3 0.457001 12.435619 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.957147173412977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8040 % Double Excitation Contribution : 16.1960 % ||T1||/||T2|| : 2.2747 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 | | 0.894356 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.322162 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183089 Printed all double excitations greater than 0.080489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7061 % Double Excitation Contribution : 11.2939 % ||T1||/||T2|| : 2.8026 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 | | -0.190759 | | 1 2 | 2 2 | 160 | | 0.855672 | | 1 2 | 3 2 | 161 | | 0.309793 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149966 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.182647 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188368 Printed all double excitations greater than 0.067213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3736 % Double Excitation Contribution : 8.6264 % ||T1||/||T2|| : 3.2546 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 | | -0.239247 | | 1 2 | 3 2 | 161 | | 0.909052 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.125631 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.083936 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.123523 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.061719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191179 Printed all double excitations greater than 0.058742 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= 0.417187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121955 3.318556 2 0.417268 11.354426 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.996880260711919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8951 % Double Excitation Contribution : 16.1049 % ||T1||/||T2|| : 2.2824 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 | | 0.894878 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.320982 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.096059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183189 Printed all double excitations greater than 0.080262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8293 % Double Excitation Contribution : 11.1707 % ||T1||/||T2|| : 2.8199 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 | | -0.189691 | | 1 2 | 2 2 | 160 | | 0.856290 | | 1 2 | 3 2 | 161 | | 0.310546 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148265 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.181309 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.086294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188499 Printed all double excitations greater than 0.066845 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123533 3.361509 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123526 3.361317 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.290621648805825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4434 % Double Excitation Contribution : 15.5566 % ||T1||/||T2|| : 2.3298 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 | | 0.898018 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.313914 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.183786 Printed all double excitations greater than 0.078884 ******************************************************************************* -------------------------- 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= 0.454938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1120123295 3.0480105349 2 0.3997493596 10.8777334112 3 0.4411360505 12.0039225602 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.302135433103786 @@ 2 2 -460.014398403044709 @@ 2 3 -459.973011712082894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2003 % Double Excitation Contribution (+/-): 0.1813 % / 3.6184 % ||T1||/||T2|| : 5.0317 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 | | 0.954578 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149376 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3912 % Double Excitation Contribution (+/-): 0.7784 % / 5.8303 % ||T1||/||T2|| : 3.7592 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 | | -0.223001 | | 1 2 | 2 2 | 160 | | 0.822196 | | 1 2 | 3 2 | 161 | | 0.411217 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.181265 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065488 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6573 % Double Excitation Contribution (+/-): 1.4066 % / 41.9361 % ||T1||/||T2|| : 1.1433 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 | | 0.315073 | | 1 2 | 2 2 | 160 | | 0.375912 | | 1 2 | 3 2 | 161 | | 0.457320 | | 1 2 | 6 2 | 164 | | -0.289738 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.150542 Printed all double excitations greater than 0.131670 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= 0.441136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112078 3.049791 2 0.399817 10.879573 3 0.441460 12.012751 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= 0.441460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112077 3.049774 2 0.399817 10.879573 3 0.441454 12.012586 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.972693354822979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2087 % Double Excitation Contribution (+/-): 0.1810 % / 3.6103 % ||T1||/||T2|| : 5.0375 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 | | 0.954633 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.149155 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4649 % Double Excitation Contribution (+/-): 0.7724 % / 5.7627 % ||T1||/||T2|| : 3.7818 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 | | -0.221948 | | 1 2 | 2 2 | 160 | | 0.822674 | | 1 2 | 3 2 | 161 | | 0.411637 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.179777 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.065153 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.100265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193354 Printed all double excitations greater than 0.051128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6521 % Double Excitation Contribution (+/-): 1.4216 % / 41.9262 % ||T1||/||T2|| : 1.1432 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 | | 0.316369 | | 1 2 | 2 2 | 160 | | 0.367329 | | 1 2 | 3 2 | 161 | | 0.464703 | | 1 2 | 6 2 | 164 | | -0.288342 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.597137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.150535 Printed all double excitations greater than 0.131678 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= 0.399817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112268 3.054972 2 0.400007 10.884743 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= 0.400007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112268 3.054969 2 0.400007 10.884752 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 -460.014140479000844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2338 % Double Excitation Contribution (+/-): 0.1801 % / 3.5861 % ||T1||/||T2|| : 5.0549 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 | | 0.954795 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.148508 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.049518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6720 % Double Excitation Contribution (+/-): 0.7549 % / 5.5731 % ||T1||/||T2|| : 3.8474 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 | | -0.219055 | | 1 2 | 2 2 | 160 | | 0.824162 | | 1 2 | 3 2 | 161 | | 0.412378 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.175606 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.064140 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.099339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193569 Printed all double excitations greater than 0.050311 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113467 3.087583 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113466 3.087561 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 -460.300681972132452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3755 % Double Excitation Contribution (+/-): 0.1750 % / 3.4495 % ||T1||/||T2|| : 5.1566 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 | | 0.955694 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.144816 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 ******************************************************************************* -------------------------- 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= 0.461696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1216881448 3.3113028621 2 0.4171785075 11.3520046504 3 0.4569926710 12.4354031524 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.292459617818395 @@ 3 2 -459.996969255173497 @@ 3 3 -459.957155091599759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7954 % Double Excitation Contribution : 16.2046 % ||T1||/||T2|| : 2.2740 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 | | 0.894303 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322262 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183080 Printed all double excitations greater than 0.080510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6987 % Double Excitation Contribution : 11.3013 % ||T1||/||T2|| : 2.8015 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 | | -0.190824 | | 1 3 | 2 2 | 182 | | 0.855645 | | 1 3 | 3 2 | 183 | | 0.309696 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086693 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149971 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188360 Printed all double excitations greater than 0.067235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3670 % Double Excitation Contribution : 8.6330 % ||T1||/||T2|| : 3.2532 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 | | -0.239153 | | 1 3 | 3 2 | 183 | | 0.909039 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125708 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123600 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061757 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058764 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= 0.456993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121718 3.312116 2 0.417187 11.352234 3 0.457001 12.435619 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.957147173413489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8040 % Double Excitation Contribution : 16.1960 % ||T1||/||T2|| : 2.2747 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 | | 0.894356 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.322162 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183089 Printed all double excitations greater than 0.080489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7061 % Double Excitation Contribution : 11.2939 % ||T1||/||T2|| : 2.8026 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 | | -0.190759 | | 1 3 | 2 2 | 182 | | 0.855672 | | 1 3 | 3 2 | 183 | | 0.309793 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086638 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149966 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.182647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188368 Printed all double excitations greater than 0.067213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3736 % Double Excitation Contribution : 8.6264 % ||T1||/||T2|| : 3.2546 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 | | -0.239247 | | 1 3 | 3 2 | 183 | | 0.909052 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.125631 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.123523 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.061719 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.083936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191179 Printed all double excitations greater than 0.058742 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= 0.417187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121955 3.318556 2 0.417268 11.354426 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.996880260712430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8951 % Double Excitation Contribution : 16.1049 % ||T1||/||T2|| : 2.2824 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 | | 0.894878 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.320982 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.096059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.183189 Printed all double excitations greater than 0.080262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8293 % Double Excitation Contribution : 11.1707 % ||T1||/||T2|| : 2.8199 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 | | -0.189691 | | 1 3 | 2 2 | 182 | | 0.856290 | | 1 3 | 3 2 | 183 | | 0.310546 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.086294 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148265 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.181309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188499 Printed all double excitations greater than 0.066845 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123533 3.361509 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123526 3.361317 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.290621648806109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4434 % Double Excitation Contribution : 15.5566 % ||T1||/||T2|| : 2.3298 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 | | 0.898018 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.313914 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.183786 Printed all double excitations greater than 0.078884 ******************************************************************************* -------------------------- 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= 0.454938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1120123295 3.0480105348 2 0.3997493596 10.8777334112 3 0.4411360505 12.0039225602 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.302135433104240 @@ 3 2 -460.014398403045107 @@ 3 3 -459.973011712083405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2003 % Double Excitation Contribution (+/-): 0.1813 % / 3.6184 % ||T1||/||T2|| : 5.0317 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 | | 0.954578 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149376 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3912 % Double Excitation Contribution (+/-): 0.7784 % / 5.8303 % ||T1||/||T2|| : 3.7592 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 | | -0.223001 | | 1 3 | 2 2 | 182 | | 0.822196 | | 1 3 | 3 2 | 183 | | 0.411217 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.181265 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065488 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6573 % Double Excitation Contribution (+/-): 1.4066 % / 41.9361 % ||T1||/||T2|| : 1.1433 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 | | 0.315073 | | 1 3 | 2 2 | 182 | | 0.375912 | | 1 3 | 3 2 | 183 | | 0.457320 | | 1 3 | 6 2 | 186 | | -0.289738 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.150542 Printed all double excitations greater than 0.131670 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= 0.441136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112078 3.049791 2 0.399817 10.879573 3 0.441460 12.012751 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= 0.441460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112077 3.049774 2 0.399817 10.879573 3 0.441454 12.012586 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.972693354823548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2087 % Double Excitation Contribution (+/-): 0.1810 % / 3.6103 % ||T1||/||T2|| : 5.0375 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 | | 0.954633 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.149155 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4649 % Double Excitation Contribution (+/-): 0.7724 % / 5.7627 % ||T1||/||T2|| : 3.7818 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 | | -0.221948 | | 1 3 | 2 2 | 182 | | 0.822674 | | 1 3 | 3 2 | 183 | | 0.411637 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.179777 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.065153 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.100265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193354 Printed all double excitations greater than 0.051128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6521 % Double Excitation Contribution (+/-): 1.4216 % / 41.9262 % ||T1||/||T2|| : 1.1432 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 | | 0.316369 | | 1 3 | 2 2 | 182 | | 0.367329 | | 1 3 | 3 2 | 183 | | 0.464703 | | 1 3 | 6 2 | 186 | | -0.288342 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.597137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.150535 Printed all double excitations greater than 0.131678 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= 0.399817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112268 3.054972 2 0.400007 10.884743 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= 0.400007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112268 3.054969 2 0.400007 10.884752 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 -460.014140479001128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2338 % Double Excitation Contribution (+/-): 0.1801 % / 3.5861 % ||T1||/||T2|| : 5.0549 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 | | 0.954795 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.148508 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.049518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6720 % Double Excitation Contribution (+/-): 0.7549 % / 5.5731 % ||T1||/||T2|| : 3.8474 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 | | -0.219055 | | 1 3 | 2 2 | 182 | | 0.824162 | | 1 3 | 3 2 | 183 | | 0.412378 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.175606 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.064140 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.099339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.193569 Printed all double excitations greater than 0.050311 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113467 3.087583 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113466 3.087561 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 -460.300681972132850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3755 % Double Excitation Contribution (+/-): 0.1750 % / 3.4495 % ||T1||/||T2|| : 5.1566 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 | | 0.955694 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.144816 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 ******************************************************************************* -------------------------- 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= 0.546336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4815072234 13.1024780549 2 0.4870118629 13.2522669159 3 0.4885356965 13.2937325385 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.932640539259125 @@ 4 2 -459.927135899734026 @@ 4 3 -459.925612066097926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5121 % Double Excitation Contribution : 93.4879 % ||T1||/||T2|| : 0.2639 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 | | -0.177526 | | 3 2 | 1 2 | 79 | | -0.177526 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.901814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.051037 Printed all double excitations greater than 0.193378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2534 % Double Excitation Contribution : 13.7466 % ||T1||/||T2|| : 2.5049 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 | | 0.632591 | | 3 2 | 1 2 | 79 | | 0.632591 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.240400 | | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.094068 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.094069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.185745 Printed all double excitations greater than 0.074153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7044 % Double Excitation Contribution : 7.2956 % ||T1||/||T2|| : 3.5647 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 | | -0.653496 | | 3 2 | 1 2 | 79 | | 0.653497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.093439 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.093439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.192566 Printed all double excitations greater than 0.054021 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= 0.488536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484630 13.187459 2 0.487601 13.268302 3 0.488589 13.295192 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.925558439492704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5838 % Double Excitation Contribution : 71.4162 % ||T1||/||T2|| : 0.6326 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 | | -0.374852 | | 3 2 | 1 2 | 79 | | -0.374852 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.777746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.106928 Printed all double excitations greater than 0.169016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6703 % Double Excitation Contribution : 34.3297 % ||T1||/||T2|| : 1.3831 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 | | 0.545977 | | 2 3 | 2 2 | 126 | | -0.166552 | | 3 2 | 1 2 | 79 | | 0.545977 | | 3 2 | 2 2 | 80 | | -0.166552 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.501029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.162074 Printed all double excitations greater than 0.117183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7776 % Double Excitation Contribution : 7.2224 % ||T1||/||T2|| : 3.5841 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 | | -0.653801 | | 3 2 | 1 2 | 79 | | 0.653801 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.092567 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.092567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.192642 Printed all double excitations greater than 0.053749 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= 0.487601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484670 13.188537 2 0.487618 13.268762 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.926529713522996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3606 % Double Excitation Contribution : 70.6394 % ||T1||/||T2|| : 0.6447 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 | | -0.379834 | | 3 2 | 1 2 | 79 | | -0.379834 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.773042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.108371 Printed all double excitations greater than 0.168095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9551 % Double Excitation Contribution : 35.0449 % ||T1||/||T2|| : 1.3614 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 | | 0.542795 | | 2 3 | 2 2 | 126 | | -0.166296 | | 3 2 | 1 2 | 79 | | 0.542795 | | 3 2 | 2 2 | 80 | | -0.166296 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.507687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.161189 Printed all double excitations greater than 0.118397 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484793 13.191880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484788 13.191745 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.929360022690162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7875 % Double Excitation Contribution : 68.2125 % ||T1||/||T2|| : 0.6826 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 | | -0.394989 | | 3 2 | 1 2 | 79 | | -0.394989 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.758110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.112761 Printed all double excitations greater than 0.165182 ******************************************************************************* -------------------------- 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= 0.526560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4328257798 11.7777885905 2 0.4748803614 12.9221519669 3 0.4904937694 13.3470144114 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.981321982811039 @@ 4 2 -459.939267401260395 @@ 4 3 -459.923653993238645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2080 % Double Excitation Contribution (+/-): 0.2430 % / 98.5490 % ||T1||/||T2|| : 0.1106 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 | | -0.051982 | | 2 3 | 2 2 | 126 | | -0.050621 | | 3 2 | 1 2 | 79 | | 0.051982 | | 3 2 | 2 2 | 80 | | 0.050621 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.928799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.021982 Printed all double excitations greater than 0.198788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9778 % Double Excitation Contribution (+/-): 0.3905 % / 1.6317 % ||T1||/||T2|| : 6.9607 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 | | 0.670208 | | 3 2 | 1 2 | 79 | | 0.670208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048322 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6903 % Double Excitation Contribution (+/-): 0.4136 % / 1.8961 % ||T1||/||T2|| : 6.5035 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 | | 0.674413 | | 3 2 | 1 2 | 79 | | -0.674413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049575 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030395 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= 0.490494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435165 11.841436 2 0.474900 12.922696 3 0.490531 13.348026 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 -459.923616801470757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2959 % Double Excitation Contribution (+/-): 0.2450 % / 98.4591 % ||T1||/||T2|| : 0.1146 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 | | -0.055124 | | 2 3 | 2 2 | 126 | | -0.051472 | | 3 2 | 1 2 | 79 | | 0.055124 | | 3 2 | 2 2 | 80 | | 0.051472 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.022767 Printed all double excitations greater than 0.198700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9918 % Double Excitation Contribution (+/-): 0.3868 % / 1.6214 % ||T1||/||T2|| : 6.9854 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 | | 0.670259 | | 3 2 | 1 2 | 79 | | 0.670259 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048067 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7061 % Double Excitation Contribution (+/-): 0.4093 % / 1.8846 % ||T1||/||T2|| : 6.5264 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 | | 0.674473 | | 3 2 | 1 2 | 79 | | -0.674473 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.049287 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.049287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030291 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= 0.474900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436144 11.868077 2 0.474905 12.922833 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.939242371537148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3372 % Double Excitation Contribution (+/-): 0.2458 % / 98.4170 % ||T1||/||T2|| : 0.1164 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 | | -0.056378 | | 2 3 | 2 2 | 126 | | -0.052039 | | 3 2 | 1 2 | 79 | | 0.056378 | | 3 2 | 2 2 | 80 | | 0.052039 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.927279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.023127 Printed all double excitations greater than 0.198658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9961 % Double Excitation Contribution (+/-): 0.3857 % / 1.6182 % ||T1||/||T2|| : 6.9931 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 | | 0.670274 | | 3 2 | 1 2 | 79 | | 0.670274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.048003 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.048003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028312 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438494 11.932021 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438355 11.928247 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438363 11.928468 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.975784615809403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4412 % Double Excitation Contribution (+/-): 0.2476 % / 98.3112 % ||T1||/||T2|| : 0.1209 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 | | -0.059913 | | 2 3 | 2 2 | 126 | | -0.052906 | | 3 2 | 1 2 | 79 | | 0.059913 | | 3 2 | 2 2 | 80 | | 0.052906 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.926179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.024010 Printed all double excitations greater than 0.198554 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0185335909 Total MP2 energy: -460.3815907874 Total CC2 energy: -460.3837840055 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3118483 | 8.48582 | 68442.789 | 96.63 | | ^1A1 | 2 | 0.5090700 | 13.85250 | 111727.947 | 96.12 | | ^1A1 | 3 | 0.5448540 | 14.82623 | 119581.628 | 96.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1349630 | 3.67253 | 29620.948 | 99.53 | | ^3A1 | 2 | 0.4590643 | 12.49177 | 100752.958 | 98.89 | | ^3A1 | 3 | 0.4876990 | 13.27096 | 107037.555 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 | | ^1B1 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 | | ^1B1 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 | | ^3B1 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 | | ^3B1 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1403639 | 3.81950 | 30806.318 | 94.15 | | ^1B2 | 2 | 0.4214375 | 11.46790 | 92494.837 | 94.73 | | ^1B2 | 3 | 0.4571308 | 12.43916 | 100328.619 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1244435 | 3.38628 | 27312.200 | 98.60 | | ^3B2 | 2 | 0.4075987 | 11.09132 | 89457.572 | 98.49 | | ^3B2 | 3 | 0.4494453 | 12.23003 | 98641.845 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4906396 | 13.35098 | 107682.955 | 95.79 | | ^1A2 | 2 | 0.4927041 | 13.40716 | 108136.053 | 95.91 | | ^1A2 | 3 | 0.5491614 | 14.94344 | 120526.987 | 96.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4776254 | 12.99685 | 104826.648 | 98.72 | | ^3A2 | 2 | 0.4942901 | 13.45032 | 108484.130 | 98.55 | | ^3A2 | 3 | 0.5290193 | 14.39535 | 116106.313 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0719357118 2 ^1A1 -459.8747140149 3 ^1A1 -459.8389300113 1 ^3A1 -460.2488210367 2 ^3A1 -459.9247197449 3 ^3A1 -459.8960850179 1 ^1B1 -460.2434200917 2 ^1B1 -459.9623465138 3 ^1B1 -459.9266531795 1 ^3B1 -460.2593404636 2 ^3B1 -459.9761853122 3 ^3B1 -459.9343386877 1 ^1B2 -460.2434200917 2 ^1B2 -459.9623465138 3 ^1B2 -459.9266531795 1 ^3B2 -460.2593404636 2 ^3B2 -459.9761853122 3 ^3B2 -459.9343386877 1 ^1A2 -459.8931443555 2 ^1A2 -459.8910798918 3 ^1A2 -459.8346226397 1 ^3A2 -459.9061586505 2 ^3A2 -459.8894939340 3 ^3A2 -459.8547647130 Total SCF energy: -460.0185335909 Total RSTAR energy: -460.3837840055 Total CCSD energy: -460.4000288198 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3094520 | 8.42062 | 67916.864 | 93.01 | | ^1A1 | 2 | 0.5017405 | 13.65305 | 110119.314 | 84.95 | | ^1A1 | 3 | 0.5273212 | 14.34914 | 115733.632 | 72.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1357887 | 3.69500 | 29802.178 | 99.39 | | ^3A1 | 2 | 0.4583827 | 12.47323 | 100603.379 | 98.76 | | ^3A1 | 3 | 0.4876814 | 13.27049 | 107033.697 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 | | ^1B1 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 | | ^1B1 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 | | ^3B1 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 | | ^3B1 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1322654 | 3.59913 | 29028.909 | 88.24 | | ^1B2 | 2 | 0.4224602 | 11.49573 | 92719.302 | 93.06 | | ^1B2 | 3 | 0.4616964 | 12.56340 | 101330.656 | 94.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196091 | 3.25473 | 26251.160 | 97.30 | | ^3B2 | 2 | 0.4065384 | 11.06247 | 89224.865 | 97.81 | | ^3B2 | 3 | 0.4549376 | 12.37948 | 99847.252 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4894987 | 13.31994 | 107432.554 | 94.63 | | ^1A2 | 2 | 0.4913937 | 13.37150 | 107848.448 | 94.80 | | ^1A2 | 3 | 0.5463364 | 14.86657 | 119906.974 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4769312 | 12.97796 | 104674.308 | 98.58 | | ^3A2 | 2 | 0.4928812 | 13.41198 | 108174.924 | 98.40 | | ^3A2 | 3 | 0.5265597 | 14.32842 | 115566.494 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0905768162 2 ^1A1 -459.8982883012 3 ^1A1 -459.8727075858 1 ^3A1 -460.2642401054 2 ^3A1 -459.9416460919 3 ^3A1 -459.9123474082 1 ^1B1 -460.2677633754 2 ^1B1 -459.9775685917 3 ^1B1 -459.9383323753 1 ^3B1 -460.2804197328 2 ^3B1 -459.9934904170 3 ^3B1 -459.9450912633 1 ^1B2 -460.2677633754 2 ^1B2 -459.9775685917 3 ^1B2 -459.9383323753 1 ^3B2 -460.2804197328 2 ^3B2 -459.9934904170 3 ^3B2 -459.9450912633 1 ^1A2 -459.9105300804 2 ^1A2 -459.9086351306 3 ^1A2 -459.8536924412 1 ^3A2 -459.9230975768 2 ^3A2 -459.9071475972 3 ^3A2 -459.8734691243 Total SCF energy: -460.0185335909 Total RSTAR energy: -460.4000288198 Total CC3 energy: -460.4141477626 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3029792 | 8.24448 | 66496.252 | 91.04 | | ^1A1 | 2 | 0.4710071 | 12.81676 | 103374.107 | 42.71 | | ^1A1 | 3 | 0.5056079 | 13.75829 | 110968.097 | 82.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1388773 | 3.77904 | 30480.046 | 99.30 | | ^3A1 | 2 | 0.4570908 | 12.43807 | 100319.835 | 98.26 | | ^3A1 | 3 | 0.4861222 | 13.22806 | 106691.488 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 | | ^1B1 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 | | ^1B1 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 | | ^3B1 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 | | ^3B1 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1235261 | 3.36132 | 27110.848 | 84.44 | | ^1B2 | 2 | 0.4172675 | 11.35443 | 91579.630 | 88.83 | | ^1B2 | 3 | 0.4570006 | 12.43562 | 100300.035 | 91.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1134658 | 3.08756 | 24902.862 | 96.38 | | ^3B2 | 2 | 0.4000073 | 10.88475 | 87791.450 | 93.67 | | ^3B2 | 3 | 0.4414544 | 12.01259 | 96888.043 | 56.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4847877 | 13.19175 | 106398.610 | 31.79 | | ^1A2 | 2 | 0.4876180 | 13.26876 | 107019.791 | 64.96 | | ^1A2 | 3 | 0.4885893 | 13.29519 | 107232.961 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4383631 | 11.92847 | 96209.589 | 1.44 | | ^3A2 | 2 | 0.4749054 | 12.92283 | 104229.685 | 98.00 | | ^3A2 | 3 | 0.4905310 | 13.34803 | 107659.101 | 97.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.1111685423 2 ^1A1 -459.9431406683 3 ^1A1 -459.9085399048 1 ^3A1 -460.2752704524 2 ^3A1 -459.9570569558 3 ^3A1 -459.9280255701 1 ^1B1 -460.2906216488 2 ^1B1 -459.9968802607 3 ^1B1 -459.9571471734 1 ^3B1 -460.3006819721 2 ^3B1 -460.0141404790 3 ^3B1 -459.9726933548 1 ^1B2 -460.2906216488 2 ^1B2 -459.9968802607 3 ^1B2 -459.9571471734 1 ^3B2 -460.3006819721 2 ^3B2 -460.0141404790 3 ^3B2 -459.9726933548 1 ^1A2 -459.9293600227 2 ^1A2 -459.9265297135 3 ^1A2 -459.9255584395 1 ^3A2 -459.9757846158 2 ^3A2 -459.9392423715 3 ^3A2 -459.9236168015 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 77200.349 59314.341 Date and time (Linux) : Thu Jan 23 12:08:59 2020 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 hours 26 minutes 44 seconds Total wall time used in DALTON: 16 hours 28 minutes 35 seconds Date and time (Linux) : Thu Jan 23 12:08:59 2020 Host name : nazare076.cluster