************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:59:59 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 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 -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 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 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 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 -1.63601076 -4.15832431 -13.87067687 Time used in DERHAM is 0.14 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120115 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.90 seconds Total CPU time used in HERMIT: 2.24 seconds Total wall time used in HERMIT: 0.58 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 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 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 19:00:00 2020 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.975118520 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004273 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.035044036 2.64D-01 -5.99D-02 5 2 2 0 Virial theorem: -V/T = 1.999684 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.039168641 8.20D-02 -4.12D-03 5 2 2 0 Virial theorem: -V/T = 2.001151 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.039651884 2.03D-02 -4.83D-04 5 2 2 0 Virial theorem: -V/T = 2.000711 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.039733896 6.31D-03 -8.20D-05 5 2 2 0 Virial theorem: -V/T = 2.000746 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.039742891 1.64D-03 -8.99D-06 5 2 2 0 Virial theorem: -V/T = 2.000755 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.039743325 2.52D-04 -4.34D-07 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.039743334 6.22D-05 -8.91D-09 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.039743334 1.22D-05 -5.22D-10 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.039743334 1.37D-06 -1.94D-11 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 11 -460.039743334 3.19D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.039743334336 3.19D-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 -104.86054135 -10.58025168 -8.04676824 -1.06445354 -0.52990808 0.01119468 0.23411897 0.25208514 0.35632768 0.52569573 0.61742277 0.93354596 0.94190409 1.12965336 1.38910999 1.45812140 1.47900765 1.51783003 1.96107207 2.12580731 2.23759824 2.35061461 2.46814826 3.07977735 3.21111013 2 B1 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960 1.13961375 1.45077788 1.56720151 1.62837407 1.89517860 2.31250134 2.58662201 3.93040936 3.98368104 4.05324239 4.30265244 4.49903523 4.52931990 5.99024571 6.22899200 6.53872286 8.45242958 3 B2 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960 1.13961375 1.45077788 1.56720151 1.62837407 1.89517860 2.31250134 2.58662201 3.93040936 3.98368104 4.05324239 4.30265244 4.49903523 4.52931990 5.99024571 6.22899200 6.53872286 8.45242958 4 A2 0.52569573 1.47900765 1.51783003 2.12580731 3.92862908 3.94860187 4.01909592 4.30219904 6.10139483 8.08984984 8.71561018 E(LUMO) : 0.01119468 au (symmetry 1) - E(HOMO) : -0.46685582 au (symmetry 3) ------------------------------------------ gap : 0.47805050 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.427 0.387 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.039743334336 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.191258485851 @ Final gradient norm: 0.000000318687 Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0004 -0.0002 0.1516 0.5852 0.6705 0.1093 2 H :s 0.0000 0.0000 -0.0001 -0.0049 -0.0199 0.0106 -0.2285 3 H :s -0.0000 0.0003 -0.0001 -0.0343 -0.0334 -0.3071 2.1451 4 H :s -0.0000 0.0002 -0.0000 -0.0347 -0.0591 0.9496 -1.7476 5 H :pz -0.0000 -0.0000 -0.0000 -0.0018 0.0024 0.0155 -0.0649 6 H :pz 0.0000 -0.0001 -0.0000 0.0155 0.0060 -0.0742 0.2378 7 H :pz -0.0000 0.0001 -0.0001 0.0082 0.0287 0.0118 -0.1305 8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106 9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106 10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0008 0.0024 -0.0101 11 H :dxx 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299 12 H :dyy 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299 13 H :dzz 0.0000 0.0000 -0.0000 0.0030 0.0033 0.0236 -0.1261 14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262 15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0067 -0.0240 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0008 -0.0067 -0.0071 -0.0999 19 Cl :s 0.0065 -0.0088 -0.0076 0.9720 -0.1804 -0.2167 -0.1876 20 Cl :s 0.0011 0.0093 -0.0009 0.0164 0.0106 0.0565 1.8734 21 Cl :s -0.0034 -0.0167 0.0011 -0.0333 0.0002 0.2521 -1.4885 22 Cl :s -0.0015 0.0007 0.0021 -0.0048 -0.0979 -1.0070 -3.3441 23 Cl :pz -0.0022 -0.0046 0.9877 -0.0001 0.0105 -0.0920 0.0332 24 Cl :pz -0.0070 -0.0257 -0.0389 -0.0147 -0.7019 0.2430 0.3470 25 Cl :pz 0.0041 0.0163 0.0253 0.0121 0.0080 0.4261 -0.1509 26 Cl :pz 0.0043 0.0162 0.0254 -0.0182 -0.0421 -0.6991 0.2987 27 Cl :pz 0.0016 0.0059 0.0081 0.0035 0.0204 0.6194 -0.2067 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406 30 Cl :dzz -0.0006 -0.0002 -0.0011 0.0020 0.0159 0.0180 0.0843 31 Cl :dxx -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519 32 Cl :dyy -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519 33 Cl :dzz -0.0000 0.0050 0.0056 -0.0004 -0.0106 -0.0104 0.2383 34 Cl :dxx -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576 35 Cl :dyy -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576 36 Cl :dzz -0.0001 0.0009 0.0002 0.0040 0.0298 0.0964 0.7919 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360 42 Cl :fzzz -0.0001 -0.0004 -0.0010 0.0013 0.0007 0.0952 -0.0334 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140 44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0024 -0.0032 0.0281 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0032 0.0046 0.0170 Orbital 8 9 10 11 12 13 14 1 H :s -0.0351 -0.1911 0.0000 -0.1753 0.7143 -0.6637 -2.3751 2 H :s -0.1311 -0.0472 -0.0000 -0.1737 -0.0298 0.0326 -1.4654 3 H :s 1.1459 0.1160 -0.0000 1.5350 0.3740 -0.1519 6.9790 4 H :s -1.2131 2.1026 -0.0000 -0.6179 0.5185 -1.7020 -0.0402 5 H :pz 0.0019 0.1591 0.0000 -0.4549 0.4380 -0.6122 0.2552 6 H :pz 0.0059 -0.5710 -0.0000 1.6449 -1.6355 2.2751 -0.9808 7 H :pz 0.1258 0.5545 0.0000 -0.9583 1.7830 -2.2131 1.2600 8 H :dxx -0.0038 0.0017 0.0013 -0.0052 0.0100 -0.0078 -0.0256 9 H :dyy -0.0038 0.0017 -0.0013 -0.0052 0.0100 -0.0078 -0.0256 10 H :dzz -0.0062 0.0015 0.0000 -0.0077 -0.0007 -0.0016 -0.0341 11 H :dxx -0.0690 -0.0107 -0.0078 -0.0911 0.0259 -0.0261 -0.5571 12 H :dyy -0.0690 -0.0107 0.0078 -0.0911 0.0259 -0.0261 -0.5571 13 H :dzz -0.0511 0.0428 -0.0000 -0.0447 0.1124 -0.1082 -0.4631 14 H :fxxz 0.0009 0.0597 0.0003 -0.1668 0.1629 -0.2214 0.0878 15 H :fyyz 0.0009 0.0597 -0.0003 -0.1668 0.1629 -0.2214 0.0878 16 H :fzzz -0.0002 0.0605 0.0000 -0.1676 0.1643 -0.2313 0.0983 17 Cl :s 0.0114 -0.0060 -0.0000 -0.0026 0.0239 0.0208 -0.0025 18 Cl :s 0.1912 -0.1031 0.0000 -0.0462 0.4556 0.4003 -0.0469 19 Cl :s 0.2316 -0.1199 -0.0000 -0.0900 1.7054 1.5515 -0.1576 20 Cl :s -3.8839 2.3738 -0.0000 0.9412 -8.7173 -8.4670 1.2183 21 Cl :s 1.7640 0.0764 0.0000 -0.8198 10.9950 7.6931 -1.3737 22 Cl :s 10.3393 -9.1799 0.0000 -1.4081 8.2649 15.7542 -2.2197 23 Cl :pz -0.3930 -1.0013 -0.0000 -0.5277 -0.4292 0.0132 -0.9444 24 Cl :pz -1.5251 -3.9099 -0.0000 -1.9269 -1.0869 -0.1782 -2.9626 25 Cl :pz 1.9127 4.4108 0.0000 2.3334 3.0956 -0.6139 5.2931 26 Cl :pz -3.3656 -7.1264 0.0000 -3.8405 -6.4112 1.5641 -9.4678 27 Cl :pz 1.0503 3.9097 0.0000 1.2213 1.5852 -1.6131 2.2223 28 Cl :dxx -0.1146 0.0489 -0.0684 0.0748 -0.2182 -0.2372 0.0513 29 Cl :dyy -0.1146 0.0489 0.0684 0.0748 -0.2182 -0.2372 0.0513 30 Cl :dzz -0.1015 0.0891 0.0000 -0.0705 -0.2421 -0.1350 -0.0252 31 Cl :dxx -0.5157 0.3381 -0.0532 0.1130 -1.1645 -1.1431 0.1112 32 Cl :dyy -0.5157 0.3381 0.0532 0.1130 -1.1645 -1.1431 0.1112 33 Cl :dzz -0.5229 0.2913 -0.0000 0.1718 -1.2046 -1.2000 0.2844 34 Cl :dxx -1.7681 1.3800 -0.4864 0.5523 -2.3087 -3.3693 0.4196 35 Cl :dyy -1.7681 1.3800 0.4864 0.5523 -2.3087 -3.3693 0.4196 36 Cl :dzz -1.8038 1.1712 -0.0000 -0.1230 -3.2138 -2.3260 -0.0886 37 Cl :fxxz 0.0137 0.0213 -0.0001 0.0070 0.0381 -0.0179 0.0456 38 Cl :fyyz 0.0137 0.0213 0.0001 0.0070 0.0381 -0.0179 0.0456 39 Cl :fzzz 0.0076 0.0074 -0.0000 0.0059 0.0208 -0.0007 0.0255 40 Cl :fxxz 0.4382 0.9216 0.0035 0.5029 0.8506 -0.2016 1.2335 41 Cl :fyyz 0.4382 0.9216 -0.0035 0.5029 0.8506 -0.2016 1.2335 42 Cl :fzzz 0.4605 0.9792 -0.0000 0.5155 0.9189 -0.2701 1.4444 43 Cl :g500 -0.0304 0.0135 0.0084 0.0086 -0.0668 -0.0587 0.0171 44 Cl :g500 -0.0608 0.0270 -0.0000 0.0172 -0.1336 -0.1175 0.0342 45 Cl :g500 -0.0588 0.0419 0.0071 0.0182 -0.1134 -0.1187 0.0094 46 Cl :g500 -0.0304 0.0135 -0.0084 0.0086 -0.0668 -0.0587 0.0171 47 Cl :g500 -0.0588 0.0419 -0.0071 0.0182 -0.1134 -0.1187 0.0094 48 Cl :g500 -0.0289 0.0252 0.0000 -0.0007 -0.0524 -0.0556 -0.0123 Orbital 15 1 H :s -0.6474 2 H :s -0.7014 3 H :s 3.5143 4 H :s -0.6678 5 H :pz 0.6187 6 H :pz -2.4191 7 H :pz 1.6721 10 H :dzz -0.0143 11 H :dxx -0.2035 12 H :dyy -0.2035 13 H :dzz -0.3313 14 H :fxxz 0.2191 15 H :fyyz 0.2191 16 H :fzzz 0.2307 18 Cl :s 0.1254 19 Cl :s 0.5057 20 Cl :s -3.2467 21 Cl :s 3.2216 22 Cl :s 4.6617 23 Cl :pz 3.2657 24 Cl :pz 10.6815 25 Cl :pz -15.3376 26 Cl :pz 25.1185 27 Cl :pz -4.6904 28 Cl :dxx 0.0401 29 Cl :dyy 0.0401 30 Cl :dzz -0.2780 31 Cl :dxx -0.6039 32 Cl :dyy -0.6039 33 Cl :dzz -0.1783 34 Cl :dxx -1.1908 35 Cl :dyy -1.1908 36 Cl :dzz -1.3006 37 Cl :fxxz -0.0698 38 Cl :fyyz -0.0698 39 Cl :fzzz -0.0454 40 Cl :fxxz -3.2980 41 Cl :fyyz -3.2980 42 Cl :fzzz -3.4610 43 Cl :g500 0.0109 44 Cl :g500 0.0217 45 Cl :g500 -0.0772 46 Cl :g500 0.0109 47 Cl :g500 -0.0772 48 Cl :g500 -0.0760 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955 2 H :px 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676 3 H :px 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759 4 H :dxz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178 5 H :dxz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549 6 H :fxxx -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 7 H :fxyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 8 H :fxzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860 9 Cl :px 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654 10 Cl :px 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984 11 Cl :px -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590 12 Cl :px -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194 13 Cl :px -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921 14 Cl :dxz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325 15 Cl :dxz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043 16 Cl :dxz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955 17 Cl :fxxx 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 18 Cl :fxyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 19 Cl :fxzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193 20 Cl :fxxx 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 21 Cl :fxyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 22 Cl :fxzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511 23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.5857 -2.1694 -0.0387 0.3248 2 H :px -0.0000 2.2484 8.2624 0.1303 -1.2459 3 H :px -0.0000 -0.9160 -1.6497 -0.0943 0.8598 4 H :dxz 0.0000 -0.0231 0.0090 0.0086 -0.1335 5 H :dxz -0.0000 0.1752 -0.0904 -0.0879 1.2251 6 H :fxxx -0.0008 -0.2166 -0.8253 -0.0160 0.1227 7 H :fxyy 0.0023 -0.2166 -0.8253 -0.0160 0.1227 8 H :fxzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105 9 Cl :px 0.0000 -0.2017 -0.3013 1.0234 -0.3581 10 Cl :px 0.0000 -0.7097 -0.9848 4.7233 -1.0824 11 Cl :px -0.0000 1.0293 1.4095 -11.4803 0.7550 12 Cl :px -0.0000 -1.8462 -2.2311 30.8963 0.4820 13 Cl :px -0.0000 0.5309 0.6349 -2.7444 0.1567 14 Cl :dxz -0.0000 0.5857 0.0897 0.0144 -0.0310 15 Cl :dxz 0.0000 -1.0000 -0.1119 -0.0474 0.1909 16 Cl :dxz -0.0000 -0.8181 -0.1693 -0.0800 0.7193 17 Cl :fxxx 0.0216 0.0156 -0.0000 -0.1834 -0.0212 18 Cl :fxyy -0.0649 0.0156 -0.0000 -0.1834 -0.0212 19 Cl :fxzz 0.0000 -0.0317 0.0271 -0.1836 0.0155 20 Cl :fxxx -0.2167 0.1290 0.3656 -4.2237 0.0556 21 Cl :fxyy 0.6501 0.1290 0.3656 -4.2237 0.0556 22 Cl :fxzz -0.0000 0.7468 0.0813 -4.1538 -0.5375 23 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128 24 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128 25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955 2 H :py 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676 3 H :py 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759 4 H :dyz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178 5 H :dyz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549 6 H :fxxy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 7 H :fyyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 8 H :fyzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860 9 Cl :py 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654 10 Cl :py 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984 11 Cl :py -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590 12 Cl :py -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194 13 Cl :py -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921 14 Cl :dyz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325 15 Cl :dyz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043 16 Cl :dyz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955 17 Cl :fxxy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 18 Cl :fyyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 19 Cl :fyzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193 20 Cl :fxxy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 21 Cl :fyyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 22 Cl :fyzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511 23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5857 -2.1694 -0.0387 0.3248 2 H :py -0.0000 2.2484 8.2624 0.1303 -1.2459 3 H :py -0.0000 -0.9160 -1.6497 -0.0943 0.8598 4 H :dyz 0.0000 -0.0231 0.0090 0.0086 -0.1335 5 H :dyz -0.0000 0.1752 -0.0904 -0.0879 1.2251 6 H :fxxy 0.0023 -0.2166 -0.8253 -0.0160 0.1227 7 H :fyyy -0.0008 -0.2166 -0.8253 -0.0160 0.1227 8 H :fyzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105 9 Cl :py 0.0000 -0.2017 -0.3013 1.0234 -0.3581 10 Cl :py 0.0000 -0.7097 -0.9848 4.7233 -1.0824 11 Cl :py -0.0000 1.0293 1.4095 -11.4803 0.7550 12 Cl :py 0.0000 -1.8462 -2.2311 30.8963 0.4820 13 Cl :py -0.0000 0.5309 0.6349 -2.7444 0.1567 14 Cl :dyz -0.0000 0.5857 0.0897 0.0144 -0.0310 15 Cl :dyz 0.0000 -1.0000 -0.1119 -0.0474 0.1909 16 Cl :dyz -0.0000 -0.8181 -0.1693 -0.0800 0.7193 17 Cl :fxxy -0.0649 0.0156 -0.0000 -0.1834 -0.0212 18 Cl :fyyy 0.0216 0.0156 -0.0000 -0.1834 -0.0212 19 Cl :fyzz 0.0000 -0.0317 0.0271 -0.1836 0.0155 20 Cl :fxxy 0.6501 0.1290 0.3656 -4.2237 0.0556 21 Cl :fyyy -0.2167 0.1290 0.3656 -4.2237 0.0556 22 Cl :fyzz -0.0000 0.7468 0.0813 -4.1538 -0.5375 23 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128 24 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128 25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0025 -0.0161 0.0357 -0.1376 0.0007 -0.0000 0.0003 2 H :dxy 0.0155 0.1051 -0.2384 1.0547 -0.1349 0.0000 0.0473 3 H :fxyz -0.0006 -0.0027 -0.0067 -0.0093 0.1061 0.0000 -0.0053 4 Cl :dxy 0.1369 -0.9004 -0.2055 0.0858 -0.0730 0.0000 -0.3755 5 Cl :dxy 0.1063 1.5674 0.3723 -0.1567 -0.4015 -0.0000 -2.4391 6 Cl :dxy 0.9729 0.9795 0.2633 -0.2055 -0.0856 0.0000 -0.6139 7 Cl :fxyz 0.0003 0.0231 -0.0982 -0.0089 -0.0760 0.0000 0.0565 8 Cl :fxyz -0.0070 -0.1946 0.9746 0.3913 0.0281 -0.0000 -0.0216 9 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 -0.2887 0.4417 10 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 0.2887 0.4417 11 Cl :g500 -0.0142 -0.2913 -0.0750 0.0685 0.7054 0.0000 0.3143 Orbital 8 9 10 1 H :dxy -0.0013 0.0282 -1.2308 2 H :dxy -0.1053 0.0420 0.6276 3 H :fxyz 0.0501 1.0005 0.0369 4 Cl :dxy 0.0188 0.0426 0.0144 5 Cl :dxy 0.0715 -0.0989 -0.0629 6 Cl :dxy 0.0352 -0.0468 -0.0625 7 Cl :fxyz 1.2614 -0.1154 -0.0505 8 Cl :fxyz -0.7086 0.1656 0.0929 9 Cl :g500 -0.0208 0.0299 0.0169 10 Cl :g500 -0.0208 0.0299 0.0169 11 Cl :g500 0.0244 -0.1054 -0.0267 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.40 seconds Date and time (Linux) : Wed Jan 22 19:00:00 2020 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8605 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5803 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0468 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0454 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0454 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2708765619179303 Iter. 1: Coupled cluster CC2 energy : -460.2708395131874113 Iter. 2: Coupled cluster CC2 energy : -460.2720089876391398 Iter. 3: Coupled cluster CC2 energy : -460.2721944239542609 Iter. 4: Coupled cluster CC2 energy : -460.2721903471490350 Iter. 5: Coupled cluster CC2 energy : -460.2721889827698192 Iter. 6: Coupled cluster CC2 energy : -460.2721896209239389 Iter. 7: Coupled cluster CC2 energy : -460.2721896818715095 Iter. 8: Coupled cluster CC2 energy : -460.2721896682202214 Iter. 9: Coupled cluster CC2 energy : -460.2721896685916931 CC2 energy converged to within 0.10D-07 is -460.272189668592 Final 2-norm of the CC vector function: 3.27422574D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total MP2 energy: -460.2708765619 Total CC2 energy: -460.2721896686 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3348594031 9.1119878730 2 0.4946533916 13.4602034890 3 0.5185711462 14.1110386991 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.937330265530932 @@ 1 2 -459.777536277014519 @@ 1 3 -459.753618522404850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7986 % Double Excitation Contribution : 3.2014 % ||T1||/||T2|| : 5.4987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.946140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.065820 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.049088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6029 % Double Excitation Contribution : 3.3971 % ||T1||/||T2|| : 5.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.673333 | | 3 3 | 1 1 | 110 | | -0.673326 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.055584 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055578 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.046983 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2415 % Double Excitation Contribution : 3.7585 % ||T1||/||T2|| : 5.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | 0.761260 | | 1 1 | 3 2 | 46 | | -0.311401 | | 2 2 | 1 1 | 87 | | 0.308313 | | 3 3 | 1 1 | 110 | | 0.308312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.042212 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.050771 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.045165 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.045167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038774 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703311008 4.6349450265 2 0.4619301708 12.5697593571 3 0.4810597355 13.0903012914 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.101858567802878 @@ 1 2 -459.810259497744426 @@ 1 3 -459.791129933062052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5157 % Double Excitation Contribution (+/-): 0.1282 % / 0.3561 % ||T1||/||T2|| : 14.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.946877 | | 1 1 | 2 2 | 45 | | 0.249415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0135 % Double Excitation Contribution (+/-): 0.3785 % / 0.6080 % ||T1||/||T2|| : 10.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662483 | | 3 3 | 1 1 | 110 | | 0.662473 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.020073 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027363 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.020072 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.027362 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.3394 % / 0.8131 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668892 | | 2 2 | 2 1 | 88 | | 0.199772 | | 3 3 | 1 1 | 110 | | -0.668938 | | 3 3 | 2 1 | 111 | | -0.199775 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.022058 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.027139 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.022080 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.027138 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649414890 4.4882862302 2 0.4235394173 11.5250938127 3 0.4615341848 12.5589840285 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.107248179560713 @@ 2 2 -459.848650251273170 @@ 2 3 -459.810655483796722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8031 % Double Excitation Contribution : 5.1969 % ||T1||/||T2|| : 4.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.950414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.138685 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.056355 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.045618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1790 % Double Excitation Contribution : 4.8210 % ||T1||/||T2|| : 4.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.921933 | | 1 2 | 3 1 | 49 | | -0.242345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055661 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.112030 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5387 % Double Excitation Contribution : 4.4613 % ||T1||/||T2|| : 4.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.209694 | | 1 2 | 3 1 | 49 | | 0.943906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072879 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056256 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.063346 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.074884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042243 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471233065 4.0034288198 2 0.4088347662 11.1249599016 3 0.4530418986 12.3278971668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.125066362078030 @@ 2 2 -459.863354902384913 @@ 2 3 -459.819147769963422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7390 % Double Excitation Contribution (+/-): 0.2228 % / 1.0382 % ||T1||/||T2|| : 8.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.963699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.057604 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.026368 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6159 % Double Excitation Contribution (+/-): 0.4238 % / 0.9603 % ||T1||/||T2|| : 8.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.894071 | | 1 2 | 3 1 | 49 | | -0.349285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026033 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.042437 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.050340 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.5142 % / 1.0878 % ||T1||/||T2|| : 7.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.305467 | | 1 2 | 3 1 | 49 | | 0.921964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031461 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.027281 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.036596 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.036089 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.031343 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.037634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649414890 4.4882862302 2 0.4235394173 11.5250938127 3 0.4615341848 12.5589840285 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.107248179560770 @@ 3 2 -459.848650251273227 @@ 3 3 -459.810655483796779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8031 % Double Excitation Contribution : 5.1969 % ||T1||/||T2|| : 4.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.950414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.045618 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.138685 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.056355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194734 Printed all double excitations greater than 0.045593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1790 % Double Excitation Contribution : 4.8210 % ||T1||/||T2|| : 4.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.921933 | | 1 3 | 3 1 | 60 | | -0.242345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055661 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.112030 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5387 % Double Excitation Contribution : 4.4613 % ||T1||/||T2|| : 4.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.209694 | | 1 3 | 3 1 | 60 | | 0.943906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.074884 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.063346 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056256 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042243 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471233065 4.0034288198 2 0.4088347662 11.1249599016 3 0.4530418986 12.3278971668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.125066362078087 @@ 3 2 -459.863354902384913 @@ 3 3 -459.819147769963422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7390 % Double Excitation Contribution (+/-): 0.2228 % / 1.0382 % ||T1||/||T2|| : 8.8488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.963699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025506 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.057604 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6159 % Double Excitation Contribution (+/-): 0.4238 % / 0.9603 % ||T1||/||T2|| : 8.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.894071 | | 1 3 | 3 1 | 60 | | -0.349285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026033 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.042437 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.050340 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.5142 % / 1.0878 % ||T1||/||T2|| : 7.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.305467 | | 1 3 | 3 1 | 60 | | 0.921964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.031343 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.037634 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.036596 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.036089 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.027281 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4946534864 13.4602060693 2 0.4967741653 13.5179126766 3 0.5491685996 14.9436377601 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.777536182190261 @@ 4 2 -459.775415503328190 @@ 4 3 -459.723021068980813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1101 % Double Excitation Contribution : 3.8899 % ||T1||/||T2|| : 4.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671628 | | 3 2 | 1 1 | 23 | | 0.671593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043503 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.055431 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050225 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043504 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.055436 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2363 % Double Excitation Contribution : 3.7637 % ||T1||/||T2|| : 5.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.664629 | | 3 2 | 1 1 | 23 | | 0.664649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041032 | | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.055457 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041032 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041030 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.055456 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5472 % Double Excitation Contribution : 3.4528 % ||T1||/||T2|| : 5.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.656465 | | 3 2 | 2 1 | 24 | | -0.656586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.047526 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.047513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037163 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4810590071 13.0902814710 2 0.4983187334 13.5599425146 3 0.5284553825 14.3800024514 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.791130661448790 @@ 4 2 -459.773870935152672 @@ 4 3 -459.743734286078109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8475 % Double Excitation Contribution (+/-): 0.3394 % / 0.8131 % ||T1||/||T2|| : 9.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668920 | | 2 3 | 2 1 | 47 | | 0.199753 | | 3 2 | 1 1 | 23 | | 0.668921 | | 3 2 | 2 1 | 24 | | 0.199756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.022071 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.027141 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.022072 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.027142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6949 % Double Excitation Contribution (+/-): 0.3623 % / 0.9429 % ||T1||/||T2|| : 8.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675963 | | 3 2 | 1 1 | 23 | | -0.675962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.022884 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.028177 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024309 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.022884 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.028177 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0098 % Double Excitation Contribution (+/-): 0.2842 % / 0.7060 % ||T1||/||T2|| : 9.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.199805 | | 2 3 | 2 1 | 47 | | 0.653743 | | 3 2 | 1 1 | 23 | | -0.199813 | | 3 2 | 2 1 | 24 | | 0.653763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.022145 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021883 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.022145 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019901 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2721896685916931 Iter. 1: Coupled cluster CCSD energy : -460.2851705995935276 Iter. 2: Coupled cluster CCSD energy : -460.2918972124033985 Iter. 3: Coupled cluster CCSD energy : -460.2918489462269918 Iter. 4: Coupled cluster CCSD energy : -460.2918896114383074 Iter. 5: Coupled cluster CCSD energy : -460.2919002301489968 Iter. 6: Coupled cluster CCSD energy : -460.2919004034171735 Iter. 7: Coupled cluster CCSD energy : -460.2919011208070970 Iter. 8: Coupled cluster CCSD energy : -460.2919015976903552 Iter. 9: Coupled cluster CCSD energy : -460.2919014119327130 Iter. 10: Coupled cluster CCSD energy : -460.2919013494391720 Iter. 11: Coupled cluster CCSD energy : -460.2919013515529514 CCSD energy converged to within 0.10D-07 is -460.291901351553 Final 2-norm of the CC vector function: 8.68960692D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total RSTAR energy: -460.2721896686 Total CCSD energy: -460.2919013516 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3324403578 9.0461623038 2 0.4922542499 13.3949195226 3 0.5147223590 14.0063078719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.959460993724178 @@ 1 2 -459.799647101669223 @@ 1 3 -459.777178992565723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8804 % Double Excitation Contribution : 6.1196 % ||T1||/||T2|| : 3.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.134540 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.065267 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.058064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3674 % Double Excitation Contribution : 4.6326 % ||T1||/||T2|| : 4.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.669734 | | 3 3 | 1 1 | 110 | | -0.669734 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.061369 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.061369 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050216 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0024 % Double Excitation Contribution : 7.9976 % ||T1||/||T2|| : 3.3917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | 0.785977 | | 1 1 | 3 2 | 46 | | -0.302335 | | 2 2 | 1 1 | 87 | | 0.233310 | | 3 3 | 1 1 | 110 | | 0.233310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.112833 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.110393 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.088052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.056560 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704483633 4.6381359009 2 0.4604689194 12.5299966835 3 0.4793465306 13.0436826150 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.121452988284545 @@ 1 2 -459.831432432118106 @@ 1 3 -459.812554820911885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.1378 % / 0.5222 % ||T1||/||T2|| : 12.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.945545 | | 1 1 | 2 2 | 45 | | 0.251050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.016541 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8129 % Double Excitation Contribution (+/-): 0.3481 % / 0.8390 % ||T1||/||T2|| : 9.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.659393 | | 2 2 | 2 1 | 88 | | 0.203061 | | 3 3 | 1 1 | 110 | | 0.659392 | | 3 3 | 2 1 | 111 | | 0.203064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.032004 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.032003 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.2621 % / 1.0996 % ||T1||/||T2|| : 8.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668775 | | 3 3 | 1 1 | 110 | | -0.668774 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.031927 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.031926 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571334599 4.2758189486 2 0.4232287289 11.5166395503 3 0.4633303314 12.6078596642 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.134767891687602 @@ 2 2 -459.868672622669919 @@ 2 3 -459.828571020141339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7398 % Double Excitation Contribution : 10.2602 % ||T1||/||T2|| : 2.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.921264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.226628 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.083581 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.065609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189462 Printed all double excitations greater than 0.064063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6803 % Double Excitation Contribution : 6.3197 % ||T1||/||T2|| : 3.8501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.884377 | | 1 2 | 3 1 | 49 | | -0.321059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.120966 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.074644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193577 Printed all double excitations greater than 0.050278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7007 % Double Excitation Contribution : 5.2993 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.274128 | | 1 2 | 3 1 | 49 | | 0.915600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.072104 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050783 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.075584 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.072897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046041 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426430016 3.8815135226 2 0.4074968382 11.0885530275 3 0.4556954424 12.4001037672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.149258349909758 @@ 2 2 -459.884404513394486 @@ 2 3 -459.836205909105331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6780 % Double Excitation Contribution (+/-): 0.1581 % / 2.1639 % ||T1||/||T2|| : 6.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.955770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.100500 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.041701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2062 % Double Excitation Contribution (+/-): 0.3349 % / 1.4589 % ||T1||/||T2|| : 7.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.861886 | | 1 2 | 3 1 | 49 | | -0.410394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.038626 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.033851 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.060736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3694 % Double Excitation Contribution (+/-): 0.3529 % / 1.2778 % ||T1||/||T2|| : 7.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.352895 | | 1 2 | 3 1 | 49 | | 0.893925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031304 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.029672 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.042130 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.036587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025539 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1571334599 4.2758189486 2 0.4232287289 11.5166395503 3 0.4633303314 12.6078596642 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.134767891687602 @@ 3 2 -459.868672622669976 @@ 3 3 -459.828571020141396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7398 % Double Excitation Contribution : 10.2602 % ||T1||/||T2|| : 2.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.921264 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.226628 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.083581 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.065609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189462 Printed all double excitations greater than 0.064063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6803 % Double Excitation Contribution : 6.3197 % ||T1||/||T2|| : 3.8501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.884377 | | 1 3 | 3 1 | 60 | | -0.321059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.120966 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.074644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193577 Printed all double excitations greater than 0.050278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7007 % Double Excitation Contribution : 5.2993 % ||T1||/||T2|| : 4.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.274128 | | 1 3 | 3 1 | 60 | | 0.915600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.072897 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.075584 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050783 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.072104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194629 Printed all double excitations greater than 0.046041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426430016 3.8815135226 2 0.4074968382 11.0885530275 3 0.4556954424 12.4001037672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.149258349909815 @@ 3 2 -459.884404513394543 @@ 3 3 -459.836205909105388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6780 % Double Excitation Contribution (+/-): 0.1581 % / 2.1639 % ||T1||/||T2|| : 6.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.955770 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.100500 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.041701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2062 % Double Excitation Contribution (+/-): 0.3349 % / 1.4589 % ||T1||/||T2|| : 7.3991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.861886 | | 1 3 | 3 1 | 60 | | -0.410394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.038626 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.033851 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.060736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3694 % Double Excitation Contribution (+/-): 0.3529 % / 1.2778 % ||T1||/||T2|| : 7.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.352895 | | 1 3 | 3 1 | 60 | | 0.893925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.036587 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.029672 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.042130 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025539 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4922527080 13.3948775651 2 0.4941686133 13.4470119997 3 0.5451860307 14.8352665485 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.799648643576575 @@ 4 2 -459.797732738300795 @@ 4 3 -459.746715320808391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8157 % Double Excitation Contribution : 5.1843 % ||T1||/||T2|| : 4.2766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667803 | | 3 2 | 1 1 | 23 | | 0.667803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.061195 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.055465 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.061195 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.055465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9804 % Double Excitation Contribution : 5.0196 % ||T1||/||T2|| : 4.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.660801 | | 3 2 | 1 1 | 23 | | 0.660801 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.061526 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.061525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1600 % Double Excitation Contribution : 4.8400 % ||T1||/||T2|| : 4.4341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.649263 | | 3 2 | 2 1 | 24 | | -0.649312 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.044308 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.044304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.044000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4793483128 13.0437311092 2 0.4955675974 13.4850802946 3 0.5254303294 14.2976865678 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.812553038782312 @@ 4 2 -459.796333754164152 @@ 4 3 -459.766471022191013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6384 % Double Excitation Contribution (+/-): 0.2620 % / 1.0995 % ||T1||/||T2|| : 8.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.668791 | | 3 2 | 1 1 | 23 | | 0.668791 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.031928 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4502 % Double Excitation Contribution (+/-): 0.2695 % / 1.2803 % ||T1||/||T2|| : 7.9703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677066 | | 3 2 | 1 1 | 23 | | -0.677066 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.031880 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.026814 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031880 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.026814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7062 % Double Excitation Contribution (+/-): 0.2062 % / 1.0876 % ||T1||/||T2|| : 8.7346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.651165 | | 3 2 | 2 1 | 24 | | 0.651165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005202 | | 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.005763 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004973 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005202 | | 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.005763 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004973 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.004803 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.005573 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009887 | | 4 2 2 1 | 1 1 1 2 | 47 24 | (-) 2347 | -0.006687 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.017259 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004764 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.014313 | | 1 2 3 1 | 1 2 1 1 | 58 2 | (-) 158 | 0.006760 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006034 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016693 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008109 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.005618 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007605 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006034 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016693 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.005618 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008109 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007605 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.004803 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.005573 | | 3 1 1 2 | 1 12 2 1 | 24 58 | (-) 5724 | 0.006687 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.017259 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.014313 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004764 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009887 | | 3 1 1 2 | 2 23 1 1 | 2 69 | (-) 6802 | 0.006760 | | 4 1 2 2 | 1 1 1 1 | 47 47 | (-) 4647 | -0.004643 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.019293 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005791 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005739 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004716 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.019293 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006390 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005791 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005739 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.005351 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.005351 | | 4 1 2 2 | 1 23 1 1 | 47 69 | (-) 6847 | -0.006408 | | 1 1 3 2 | 2 1 1 1 | 59 47 | (-) 4659 | 0.005139 | | 1 1 3 2 | 1 12 1 1 | 58 58 | (-) 5758 | -0.006408 | | 1 1 3 2 | 33 12 1 1 | 90 58 | (-) 5790 | 0.004643 | | 1 1 3 2 | 33 24 1 1 | 90 70 | (-) 6990 | 0.005139 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.006111 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.017244 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.021614 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.005588 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.008701 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011343 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.006805 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004865 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.013889 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004821 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005561 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005761 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.007730 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006233 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008965 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005520 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.005045 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.007805 | | 3 1 2 1 | 23 4 1 2 | 45 47 | (-) 13173 | -0.004643 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.007200 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | 0.006275 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006347 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010972 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.005746 | | 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.004620 | | 2 1 3 1 | 11 2 1 2 | 56 45 | (-) 13048 | 0.005697 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017644 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.008279 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005573 | | 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.005613 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005561 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.007730 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005520 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.005045 | | 4 2 1 2 | 10 6 2 1 | 21 92 | (-) 16209 | 0.004643 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.006111 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | 0.006275 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006347 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010973 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.005746 | | 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.004620 | | 3 2 2 2 | 10 4 1 1 | 32 90 | (-) 16084 | -0.005697 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005761 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011343 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.006805 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.007805 | | 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.005613 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.007200 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.017245 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.021614 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.005588 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.008701 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006233 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008965 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017644 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.008279 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005573 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004865 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.013889 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.004550 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2919013515529514 Iter. 1: Coupled cluster CC3 energy : -460.3027194365188279 Iter. 2: Coupled cluster CC3 energy : -460.3032061595707773 Iter. 3: Coupled cluster CC3 energy : -460.3035354597454329 Iter. 4: Coupled cluster CC3 energy : -460.3035665800137508 Iter. 5: Coupled cluster CC3 energy : -460.3035611202070072 Iter. 6: Coupled cluster CC3 energy : -460.3035617722101733 Iter. 7: Coupled cluster CC3 energy : -460.3035621147757297 Iter. 8: Coupled cluster CC3 energy : -460.3035618691067725 Iter. 9: Coupled cluster CC3 energy : -460.3035618215420186 Iter. 10: Coupled cluster CC3 energy : -460.3035617985852355 Iter. 11: Coupled cluster CC3 energy : -460.3035617946927687 CC3 energy converged to within 0.10D-07 is -460.303561794693 Final 2-norm of the CC vector function: 2.77628815D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total RSTAR energy: -460.2919013516 Total CC3 energy: -460.3035617947 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.514722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3267051190 8.8900985161 2 0.4900881398 13.3359766677 3 0.5031203266 13.6906005115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.976856675704596 @@ 1 2 -459.813473654933716 @@ 1 3 -459.800441468074041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4901 % Double Excitation Contribution : 7.5099 % ||T1||/||T2|| : 3.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159619 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077553 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8091 % Double Excitation Contribution : 6.1909 % ||T1||/||T2|| : 3.8926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663927 | | 3 3 | 1 1 | 110 | | -0.663927 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078755 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078755 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056995 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8913 % Double Excitation Contribution : 37.1087 % ||T1||/||T2|| : 1.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.306033 | | 1 1 | 1 2 | 44 | | -0.191908 | | 1 1 | 2 2 | 45 | | 0.614818 | | 1 1 | 3 2 | 46 | | -0.187911 | | 2 2 | 2 1 | 88 | | 0.174649 | | 3 3 | 2 1 | 111 | | 0.174649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.328318 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.214245 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.218655 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.218655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.158608 Printed all double excitations greater than 0.121834 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= 0.503120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326755 8.891443 2 0.490102 13.336361 3 0.503323 13.696122 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= 0.503323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326754 8.891424 2 0.490102 13.336364 3 0.503321 13.696056 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.800240981858565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4960 % Double Excitation Contribution : 7.5040 % ||T1||/||T2|| : 3.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159529 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077512 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8176 % Double Excitation Contribution : 6.1824 % ||T1||/||T2|| : 3.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663955 | | 3 3 | 1 1 | 110 | | -0.663955 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078668 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078668 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056942 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3568 % Double Excitation Contribution : 36.6432 % ||T1||/||T2|| : 1.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.303554 | | 1 1 | 1 2 | 44 | | -0.191829 | | 1 1 | 2 2 | 45 | | 0.618953 | | 1 1 | 3 2 | 46 | | -0.189186 | | 2 2 | 2 1 | 88 | | 0.175469 | | 3 3 | 2 1 | 111 | | 0.175469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.326532 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.213816 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.216198 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.216198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.159194 Printed all double excitations greater than 0.121067 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= 0.490102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326810 8.892947 2 0.490116 13.336740 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.813445609475195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5016 % Double Excitation Contribution : 7.4984 % ||T1||/||T2|| : 3.5123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.159456 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.077490 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8435 % Double Excitation Contribution : 6.1565 % ||T1||/||T2|| : 3.9042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.664067 | | 3 3 | 1 1 | 110 | | -0.664067 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.078525 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.078525 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056882 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.056882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049625 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327462 8.910687 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327460 8.910633 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.976102058238268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5962 % Double Excitation Contribution : 7.4038 % ||T1||/||T2|| : 3.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.922694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.157818 | | 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.076709 | | 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192454 Printed all double excitations greater than 0.054420 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1722683168 4.6876593563 2 0.4595849994 12.5059439956 3 0.4778574162 13.0031617501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.131293477868951 @@ 1 2 -459.843976795300534 @@ 1 3 -459.825704378482612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1619 % / 0.6000 % ||T1||/||T2|| : 11.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.945611 | | 1 1 | 2 2 | 45 | | 0.249996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018741 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4258 % Double Excitation Contribution (+/-): 0.4780 % / 1.0962 % ||T1||/||T2|| : 7.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.657695 | | 2 2 | 2 1 | 88 | | 0.205014 | | 3 3 | 1 1 | 110 | | 0.657695 | | 3 3 | 2 1 | 111 | | 0.205014 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040086 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040086 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1835 % Double Excitation Contribution (+/-): 0.3611 % / 1.4554 % ||T1||/||T2|| : 7.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667196 | | 3 3 | 1 1 | 110 | | -0.667196 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040633 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.040633 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.041978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026955 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= 0.477857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172268 4.687658 2 0.459582 12.505861 3 0.477854 13.003071 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.825707702664431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1619 % / 0.6000 % ||T1||/||T2|| : 11.4129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.945611 | | 1 1 | 2 2 | 45 | | 0.249996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018741 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4258 % Double Excitation Contribution (+/-): 0.4780 % / 1.0962 % ||T1||/||T2|| : 7.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.657695 | | 2 2 | 2 1 | 88 | | 0.205014 | | 3 3 | 1 1 | 110 | | 0.657695 | | 3 3 | 2 1 | 111 | | 0.205014 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040086 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040086 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1835 % Double Excitation Contribution (+/-): 0.3611 % / 1.4554 % ||T1||/||T2|| : 7.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667196 | | 3 3 | 1 1 | 110 | | -0.667196 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040633 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.040633 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.041978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026955 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= 0.459582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172282 4.688026 2 0.459588 12.506018 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.843974093973543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.1617 % / 0.5995 % ||T1||/||T2|| : 11.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.945615 | | 1 1 | 2 2 | 45 | | 0.250005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018724 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.019023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4293 % Double Excitation Contribution (+/-): 0.4767 % / 1.0941 % ||T1||/||T2|| : 7.9162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.657697 | | 2 2 | 2 1 | 88 | | 0.205056 | | 3 3 | 1 1 | 110 | | 0.657697 | | 3 3 | 2 1 | 111 | | 0.205056 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.040020 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.040020 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.033121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025066 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172481 4.693447 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172481 4.693447 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 -460.131080798278219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2495 % Double Excitation Contribution (+/-): 0.1589 % / 0.5916 % ||T1||/||T2|| : 11.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.945617 | | 1 1 | 2 2 | 45 | | 0.250114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.018448 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.018836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017326 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.463330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489373101 4.0527903675 2 0.4195812217 11.4173858302 3 0.4601469393 12.5212351582 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.154624484623355 @@ 2 2 -459.883980573021290 @@ 2 3 -459.843414855397839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5129 % Double Excitation Contribution : 13.4871 % ||T1||/||T2|| : 2.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.272436 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094993 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.186025 Printed all double excitations greater than 0.073450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3087 % Double Excitation Contribution : 8.6913 % ||T1||/||T2|| : 3.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.877768 | | 1 2 | 3 1 | 49 | | -0.294414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066619 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.159566 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9015 % Double Excitation Contribution : 7.0985 % ||T1||/||T2|| : 3.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.247279 | | 1 2 | 3 1 | 49 | | 0.916440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084530 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062384 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.096116 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.095271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053286 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= 0.460147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148951 4.053171 2 0.419581 11.417384 3 0.460151 12.521342 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.843410935026952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5132 % Double Excitation Contribution : 13.4868 % ||T1||/||T2|| : 2.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.272428 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094992 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.186025 Printed all double excitations greater than 0.073449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3096 % Double Excitation Contribution : 8.6904 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.877766 | | 1 2 | 3 1 | 49 | | -0.294451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066643 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.159541 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9050 % Double Excitation Contribution : 7.0950 % ||T1||/||T2|| : 3.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.247289 | | 1 2 | 3 1 | 49 | | 0.916458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084508 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.062364 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.096077 | | 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.095236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192775 Printed all double excitations greater than 0.053273 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= 0.419581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149142 4.058356 2 0.419641 11.419000 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.883921246225725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5870 % Double Excitation Contribution : 13.4130 % ||T1||/||T2|| : 2.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.271414 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094782 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186104 Printed all double excitations greater than 0.073247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3699 % Double Excitation Contribution : 8.6301 % ||T1||/||T2|| : 3.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.878097 | | 1 2 | 3 1 | 49 | | -0.294643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.066345 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.158535 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.088288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058754 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150291 4.089638 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150287 4.089528 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.153274391479499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9759 % Double Excitation Contribution : 13.0241 % ||T1||/||T2|| : 2.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.905868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.266022 | | 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.093675 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.073172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186522 Printed all double excitations greater than 0.072178 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.455695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368281453 3.7232832316 2 0.4043868759 11.0039266489 3 0.4528011243 12.3213453642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.166733649424486 @@ 2 2 -459.899174918819540 @@ 2 3 -459.850760670385796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9127 % Double Excitation Contribution (+/-): 0.1957 % / 2.8916 % ||T1||/||T2|| : 5.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.950969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122673 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1068 % Double Excitation Contribution (+/-): 0.5411 % / 2.3520 % ||T1||/||T2|| : 5.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.860020 | | 1 2 | 3 1 | 49 | | -0.395797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.067804 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049775 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.082372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5934 % Double Excitation Contribution (+/-): 0.5410 % / 1.8656 % ||T1||/||T2|| : 6.3681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.348445 | | 1 2 | 3 1 | 49 | | 0.894208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.042376 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036998 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040457 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052028 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031026 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= 0.452801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136829 3.723299 2 0.404380 11.003744 3 0.452805 12.321459 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.850756484083149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9128 % Double Excitation Contribution (+/-): 0.1957 % / 2.8916 % ||T1||/||T2|| : 5.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.950972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122670 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1069 % Double Excitation Contribution (+/-): 0.5411 % / 2.3520 % ||T1||/||T2|| : 5.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.860039 | | 1 2 | 3 1 | 49 | | -0.395764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.067809 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049771 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.082369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5948 % Double Excitation Contribution (+/-): 0.5406 % / 1.8646 % ||T1||/||T2|| : 6.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.348452 | | 1 2 | 3 1 | 49 | | 0.894216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.042353 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.036987 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.040432 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.052005 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031017 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= 0.404380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137010 3.728238 2 0.404459 11.005891 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.899102733984364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9349 % Double Excitation Contribution (+/-): 0.1945 % / 2.8706 % ||T1||/||T2|| : 5.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.122050 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1481 % Double Excitation Contribution (+/-): 0.5330 % / 2.3189 % ||T1||/||T2|| : 5.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.860339 | | 1 2 | 3 1 | 49 | | -0.395828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.066783 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.049183 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.081698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033775 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137882 3.751953 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137881 3.751945 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.165680361240504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0310 % Double Excitation Contribution (+/-): 0.1896 % / 2.7794 % ||T1||/||T2|| : 5.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.119348 | | 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.047039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034461 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.463330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489373101 4.0527903675 2 0.4195812217 11.4173858302 3 0.4601469393 12.5212351582 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.154624484623355 @@ 3 2 -459.883980573021290 @@ 3 3 -459.843414855397782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5129 % Double Excitation Contribution : 13.4871 % ||T1||/||T2|| : 2.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903189 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.272436 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094993 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.186025 Printed all double excitations greater than 0.073450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3087 % Double Excitation Contribution : 8.6913 % ||T1||/||T2|| : 3.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.877768 | | 1 3 | 3 1 | 60 | | -0.294414 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066619 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.159566 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191111 Printed all double excitations greater than 0.058962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9015 % Double Excitation Contribution : 7.0985 % ||T1||/||T2|| : 3.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.247279 | | 1 3 | 3 1 | 60 | | 0.916440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.095271 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.096116 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062384 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053286 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= 0.460147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148951 4.053171 2 0.419581 11.417384 3 0.460151 12.521342 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.843410935026895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5132 % Double Excitation Contribution : 13.4868 % ||T1||/||T2|| : 2.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903196 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.272428 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094992 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.186025 Printed all double excitations greater than 0.073449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3096 % Double Excitation Contribution : 8.6904 % ||T1||/||T2|| : 3.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.877766 | | 1 3 | 3 1 | 60 | | -0.294451 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066643 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.159541 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9050 % Double Excitation Contribution : 7.0950 % ||T1||/||T2|| : 3.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.247289 | | 1 3 | 3 1 | 60 | | 0.916458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.095236 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.096077 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.062364 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192775 Printed all double excitations greater than 0.053273 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= 0.419581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149142 4.058356 2 0.419641 11.419000 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.883921246225668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5870 % Double Excitation Contribution : 13.4130 % ||T1||/||T2|| : 2.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903623 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.271414 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094782 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186104 Printed all double excitations greater than 0.073247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3699 % Double Excitation Contribution : 8.6301 % ||T1||/||T2|| : 3.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.878097 | | 1 3 | 3 1 | 60 | | -0.294643 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.066345 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.158535 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.088288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058754 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150291 4.089638 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150287 4.089528 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.153274391479499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9759 % Double Excitation Contribution : 13.0241 % ||T1||/||T2|| : 2.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.905868 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.266022 | | 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.093675 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.073172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186522 Printed all double excitations greater than 0.072178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.455695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368281453 3.7232832316 2 0.4043868759 11.0039266489 3 0.4528011243 12.3213453642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.166733649424486 @@ 3 2 -459.899174918819540 @@ 3 3 -459.850760670385739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9127 % Double Excitation Contribution (+/-): 0.1957 % / 2.8916 % ||T1||/||T2|| : 5.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.950969 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122673 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1068 % Double Excitation Contribution (+/-): 0.5411 % / 2.3520 % ||T1||/||T2|| : 5.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.860020 | | 1 3 | 3 1 | 60 | | -0.395797 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.067804 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049775 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.082372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5934 % Double Excitation Contribution (+/-): 0.5410 % / 1.8656 % ||T1||/||T2|| : 6.3681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.348445 | | 1 3 | 3 1 | 60 | | 0.894208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046367 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.042376 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040457 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052028 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197579 Printed all double excitations greater than 0.031026 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= 0.452801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136829 3.723299 2 0.404380 11.003744 3 0.452805 12.321459 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.850756484083092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9128 % Double Excitation Contribution (+/-): 0.1957 % / 2.8916 % ||T1||/||T2|| : 5.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.950972 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122670 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1069 % Double Excitation Contribution (+/-): 0.5411 % / 2.3520 % ||T1||/||T2|| : 5.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.860039 | | 1 3 | 3 1 | 60 | | -0.395764 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.067809 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049771 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.082369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5948 % Double Excitation Contribution (+/-): 0.5406 % / 1.8646 % ||T1||/||T2|| : 6.3700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.348452 | | 1 3 | 3 1 | 60 | | 0.894216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046348 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.042353 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.040432 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.052005 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.036987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031017 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= 0.404380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137010 3.728238 2 0.404459 11.005891 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.899102733984364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9349 % Double Excitation Contribution (+/-): 0.1945 % / 2.8706 % ||T1||/||T2|| : 5.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951127 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.122050 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1481 % Double Excitation Contribution (+/-): 0.5330 % / 2.3189 % ||T1||/||T2|| : 5.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.860339 | | 1 3 | 3 1 | 60 | | -0.395828 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.066783 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.049183 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.081698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033775 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137882 3.751953 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137881 3.751945 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.165680361240447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0310 % Double Excitation Contribution (+/-): 0.1896 % / 2.7794 % ||T1||/||T2|| : 5.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951788 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.119348 | | 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.047039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034461 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4900528672 13.3350168524 2 0.4920012568 13.3880352316 3 0.5177665835 14.0891454350 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.813508927499413 @@ 4 2 -459.811560537853097 @@ 4 3 -459.785795211181437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9439 % Double Excitation Contribution : 7.0561 % ||T1||/||T2|| : 3.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.660897 | | 3 2 | 1 1 | 23 | | 0.660897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078711 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061241 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078711 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3798 % Double Excitation Contribution : 6.6202 % ||T1||/||T2|| : 3.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.653845 | | 3 2 | 1 1 | 23 | | 0.653845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.079361 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.079361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0924 % Double Excitation Contribution : 94.9076 % ||T1||/||T2|| : 0.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.156430 | | 3 2 | 2 1 | 24 | | 0.156430 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.897207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.045133 Printed all double excitations greater than 0.194841 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= 0.517767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490085 13.335885 2 0.492023 13.388621 3 0.519298 14.130807 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= 0.519298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490085 13.335885 2 0.492023 13.388635 3 0.519214 14.128535 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.784347666132589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0027 % Double Excitation Contribution : 6.9973 % ||T1||/||T2|| : 3.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661077 | | 3 2 | 1 1 | 23 | | 0.661077 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078448 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061133 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078448 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4054 % Double Excitation Contribution : 6.5946 % ||T1||/||T2|| : 3.7635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.653940 | | 3 2 | 1 1 | 23 | | 0.653940 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.079064 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.079064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.193293 Printed all double excitations greater than 0.051360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6107 % Double Excitation Contribution : 94.3893 % ||T1||/||T2|| : 0.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.164222 | | 3 2 | 2 1 | 24 | | 0.164223 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.894023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.047374 Printed all double excitations greater than 0.194308 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= 0.492023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490114 13.336678 2 0.492046 13.389240 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.811516264883039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0557 % Double Excitation Contribution : 6.9443 % ||T1||/||T2|| : 3.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661276 | | 3 2 | 1 1 | 23 | | 0.661276 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078212 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061039 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078212 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4281 % Double Excitation Contribution : 6.5719 % ||T1||/||T2|| : 3.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.654028 | | 3 2 | 1 1 | 23 | | 0.654028 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078806 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.078806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193316 Printed all double excitations greater than 0.051271 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490114 13.336680 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.813447821141835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0557 % Double Excitation Contribution : 6.9443 % ||T1||/||T2|| : 3.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661276 | | 3 2 | 1 1 | 23 | | 0.661276 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.078212 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.061039 | | 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.078212 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.061039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052704 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.525430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690673174 12.7639709944 2 0.4778293394 13.0023977404 3 0.4939431524 13.4408768983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.834494477282760 @@ 4 2 -459.825732455322395 @@ 4 3 -459.809618642276178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1874 % Double Excitation Contribution (+/-): 0.2748 % / 95.5378 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.123018 | | 2 3 | 2 1 | 47 | | 0.067902 | | 3 2 | 1 1 | 23 | | 0.123018 | | 3 2 | 2 1 | 24 | | -0.067902 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.903290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.040926 Printed all double excitations greater than 0.195768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1708 % Double Excitation Contribution (+/-): 0.3646 % / 1.4646 % ||T1||/||T2|| : 7.3259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667098 | | 3 2 | 1 1 | 23 | | 0.667098 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040849 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8049 % Double Excitation Contribution (+/-): 0.3901 % / 1.8050 % ||T1||/||T2|| : 6.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.672026 | | 3 2 | 1 1 | 23 | | -0.672026 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.031406 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.041890 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.029925 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.041890 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.029925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029632 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= 0.493943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470918 12.814321 2 0.477847 13.002873 3 0.493983 13.441964 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.809578687143471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7384 % Double Excitation Contribution (+/-): 0.2761 % / 94.9855 % ||T1||/||T2|| : 0.2230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.133723 | | 2 3 | 2 1 | 47 | | 0.067608 | | 3 2 | 1 1 | 23 | | 0.133723 | | 3 2 | 2 1 | 24 | | -0.067608 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.900013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.043536 Printed all double excitations greater than 0.195204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1793 % Double Excitation Contribution (+/-): 0.3623 % / 1.4585 % ||T1||/||T2|| : 7.3432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667125 | | 3 2 | 1 1 | 23 | | 0.667125 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040705 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7992 % Double Excitation Contribution (+/-): 0.3877 % / 1.8132 % ||T1||/||T2|| : 6.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671924 | | 3 2 | 1 1 | 23 | | -0.671924 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.033541 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.041744 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.029841 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.041744 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.029841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029670 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= 0.477847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471836 12.839318 2 0.477853 13.003032 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.825709136602143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0586 % Double Excitation Contribution (+/-): 0.2765 % / 94.6649 % ||T1||/||T2|| : 0.2308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.139557 | | 2 3 | 2 1 | 47 | | 0.067468 | | 3 2 | 1 1 | 23 | | 0.139557 | | 3 2 | 2 1 | 24 | | -0.067468 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.898144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.044983 Printed all double excitations greater than 0.194876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1827 % Double Excitation Contribution (+/-): 0.3614 % / 1.4560 % ||T1||/||T2|| : 7.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.667135 | | 3 2 | 1 1 | 23 | | 0.667135 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.040649 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.040649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026962 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472175 12.848536 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472157 12.848047 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.831404751846947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1826 % Double Excitation Contribution (+/-): 0.2767 % / 94.5407 % ||T1||/||T2|| : 0.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.141702 | | 2 3 | 2 1 | 47 | | 0.067511 | | 3 2 | 1 1 | 23 | | 0.141702 | | 3 2 | 2 1 | 24 | | -0.067511 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.897444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.045530 Printed all double excitations greater than 0.194748 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0397433343 Total MP2 energy: -460.2708765619 Total CC2 energy: -460.2721896686 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3348594 | 9.11199 | 73493.143 | 96.80 | | ^1A1 | 2 | 0.4946534 | 13.46020 | 108563.870 | 96.60 | | ^1A1 | 3 | 0.5185711 | 14.11104 | 113813.210 | 96.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1703311 | 4.63495 | 37383.355 | 99.52 | | ^3A1 | 2 | 0.4619302 | 12.56976 | 101381.953 | 99.01 | | ^3A1 | 3 | 0.4810597 | 13.09030 | 105580.407 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1649415 | 4.48829 | 36200.472 | 94.80 | | ^1B1 | 2 | 0.4235394 | 11.52509 | 92956.157 | 95.18 | | ^1B1 | 3 | 0.4615342 | 12.55898 | 101295.044 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1471233 | 4.00343 | 32289.833 | 98.74 | | ^3B1 | 2 | 0.4088348 | 11.12496 | 89728.859 | 98.62 | | ^3B1 | 3 | 0.4530419 | 12.32790 | 99431.203 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1649415 | 4.48829 | 36200.472 | 94.80 | | ^1B2 | 2 | 0.4235394 | 11.52509 | 92956.157 | 95.18 | | ^1B2 | 3 | 0.4615342 | 12.55898 | 101295.044 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1471233 | 4.00343 | 32289.833 | 98.74 | | ^3B2 | 2 | 0.4088348 | 11.12496 | 89728.859 | 98.62 | | ^3B2 | 3 | 0.4530419 | 12.32790 | 99431.203 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4946535 | 13.46021 | 108563.891 | 96.11 | | ^1A2 | 2 | 0.4967742 | 13.51791 | 109029.326 | 96.24 | | ^1A2 | 3 | 0.5491686 | 14.94364 | 120528.575 | 96.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4810590 | 13.09028 | 105580.247 | 98.85 | | ^3A2 | 2 | 0.4983187 | 13.55994 | 109368.319 | 98.69 | | ^3A2 | 3 | 0.5284554 | 14.38000 | 115982.549 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9373302655 2 ^1A1 -459.7775362770 3 ^1A1 -459.7536185224 1 ^3A1 -460.1018585678 2 ^3A1 -459.8102594977 3 ^3A1 -459.7911299331 1 ^1B1 -460.1072481796 2 ^1B1 -459.8486502513 3 ^1B1 -459.8106554838 1 ^3B1 -460.1250663621 2 ^3B1 -459.8633549024 3 ^3B1 -459.8191477700 1 ^1B2 -460.1072481796 2 ^1B2 -459.8486502513 3 ^1B2 -459.8106554838 1 ^3B2 -460.1250663621 2 ^3B2 -459.8633549024 3 ^3B2 -459.8191477700 1 ^1A2 -459.7775361822 2 ^1A2 -459.7754155033 3 ^1A2 -459.7230210690 1 ^3A2 -459.7911306614 2 ^3A2 -459.7738709352 3 ^3A2 -459.7437342861 Total SCF energy: -460.0397433343 Total RSTAR energy: -460.2721896686 Total CCSD energy: -460.2919013516 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3324404 | 9.04616 | 72962.224 | 93.88 | | ^1A1 | 2 | 0.4922542 | 13.39492 | 108037.319 | 95.37 | | ^1A1 | 3 | 0.5147224 | 14.00631 | 112968.499 | 92.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1704484 | 4.63814 | 37409.091 | 99.34 | | ^3A1 | 2 | 0.4604689 | 12.53000 | 101061.245 | 98.81 | | ^3A1 | 3 | 0.4793465 | 13.04368 | 105204.402 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1571335 | 4.27582 | 34486.808 | 89.74 | | ^1B1 | 2 | 0.4232287 | 11.51664 | 92887.968 | 93.68 | | ^1B1 | 3 | 0.4633303 | 12.60786 | 101689.253 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1426430 | 3.88151 | 31306.520 | 97.68 | | ^3B1 | 2 | 0.4074968 | 11.08855 | 89435.218 | 98.21 | | ^3B1 | 3 | 0.4556954 | 12.40010 | 100013.588 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1571335 | 4.27582 | 34486.808 | 89.74 | | ^1B2 | 2 | 0.4232287 | 11.51664 | 92887.968 | 93.68 | | ^1B2 | 3 | 0.4633303 | 12.60786 | 101689.253 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1426430 | 3.88151 | 31306.520 | 97.68 | | ^3B2 | 2 | 0.4074968 | 11.08855 | 89435.218 | 98.21 | | ^3B2 | 3 | 0.4556954 | 12.40010 | 100013.588 | 98.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4922527 | 13.39488 | 108036.981 | 94.82 | | ^1A2 | 2 | 0.4941686 | 13.44701 | 108457.473 | 94.98 | | ^1A2 | 3 | 0.5451860 | 14.83527 | 119654.502 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4793483 | 13.04373 | 105204.793 | 98.64 | | ^3A2 | 2 | 0.4955676 | 13.48508 | 108764.515 | 98.45 | | ^3A2 | 3 | 0.5254303 | 14.29769 | 115318.627 | 98.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9594609937 2 ^1A1 -459.7996471017 3 ^1A1 -459.7771789926 1 ^3A1 -460.1214529883 2 ^3A1 -459.8314324321 3 ^3A1 -459.8125548209 1 ^1B1 -460.1347678917 2 ^1B1 -459.8686726227 3 ^1B1 -459.8285710201 1 ^3B1 -460.1492583499 2 ^3B1 -459.8844045134 3 ^3B1 -459.8362059091 1 ^1B2 -460.1347678917 2 ^1B2 -459.8686726227 3 ^1B2 -459.8285710201 1 ^3B2 -460.1492583499 2 ^3B2 -459.8844045134 3 ^3B2 -459.8362059091 1 ^1A2 -459.7996486436 2 ^1A2 -459.7977327383 3 ^1A2 -459.7467153208 1 ^3A2 -459.8125530388 2 ^3A2 -459.7963337542 3 ^3A2 -459.7664710222 Total SCF energy: -460.0397433343 Total RSTAR energy: -460.2919013516 Total CC3 energy: -460.3035617947 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3274597 | 8.91063 | 71869.104 | 92.60 | | ^1A1 | 2 | 0.4901162 | 13.33674 | 107568.068 | 93.84 | | ^1A1 | 3 | 0.5033208 | 13.69606 | 110466.149 | 63.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1724810 | 4.69345 | 37855.203 | 99.25 | | ^3A1 | 2 | 0.4595877 | 12.50602 | 100867.840 | 98.43 | | ^3A1 | 3 | 0.4778541 | 13.00307 | 104876.850 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1502874 | 4.08953 | 32984.272 | 86.98 | | ^1B1 | 2 | 0.4196405 | 11.41900 | 92100.454 | 91.37 | | ^1B1 | 3 | 0.4601509 | 12.52134 | 100991.439 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1378814 | 3.75194 | 30261.477 | 97.03 | | ^3B1 | 2 | 0.4044591 | 11.00589 | 88768.502 | 97.15 | | ^3B1 | 3 | 0.4528053 | 12.32146 | 99379.278 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1502874 | 4.08953 | 32984.272 | 86.98 | | ^1B2 | 2 | 0.4196405 | 11.41900 | 92100.454 | 91.37 | | ^1B2 | 3 | 0.4601509 | 12.52134 | 100991.439 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1378814 | 3.75194 | 30261.477 | 97.03 | | ^3B2 | 2 | 0.4044591 | 11.00589 | 88768.502 | 97.15 | | ^3B2 | 3 | 0.4528053 | 12.32146 | 99379.278 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4901140 | 13.33668 | 107567.583 | 93.06 | | ^1A2 | 2 | 0.4920455 | 13.38924 | 107991.510 | 93.43 | | ^1A2 | 3 | 0.5192141 | 14.12854 | 113954.328 | 5.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4721570 | 12.84805 | 103626.492 | 5.18 | | ^3A2 | 2 | 0.4778527 | 13.00303 | 104876.535 | 98.18 | | ^3A2 | 3 | 0.4939831 | 13.44196 | 108416.759 | 97.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9761020582 2 ^1A1 -459.8134456095 3 ^1A1 -459.8002409819 1 ^3A1 -460.1310807983 2 ^3A1 -459.8439740940 3 ^3A1 -459.8257077027 1 ^1B1 -460.1532743915 2 ^1B1 -459.8839212462 3 ^1B1 -459.8434109350 1 ^3B1 -460.1656803612 2 ^3B1 -459.8991027340 3 ^3B1 -459.8507564841 1 ^1B2 -460.1532743915 2 ^1B2 -459.8839212462 3 ^1B2 -459.8434109350 1 ^3B2 -460.1656803612 2 ^3B2 -459.8991027340 3 ^3B2 -459.8507564841 1 ^1A2 -459.8134478211 2 ^1A2 -459.8115162649 3 ^1A2 -459.7843476661 1 ^3A2 -459.8314047518 2 ^3A2 -459.8257091366 3 ^3A2 -459.8095786871 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12526.221 3644.689 Date and time (Linux) : Wed Jan 22 20:00:45 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 28 minutes 50 seconds Total wall time used in DALTON: 1 hour 0 minutes 46 seconds Date and time (Linux) : Wed Jan 22 20:00:45 2020 Host name : nazare065.cluster