************************************************************************ *************** 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) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.06443056 Isotope 1 1 : 0.00000000 0.00000000 -2.23556944 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.451120 0.000000 1.000000 0.000000 IC 1.451120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 348268.19 MHz ( 11.616976 cm-1) @ Nuclear repulsion energy : 7.391304347826 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.14024993 -2.89822604 -9.66744146 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -104.884373 -10.689213 -8.073058 -2.504911 -0.694793 -0.278005 -0.222224 -0.110989 -0.018582 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) : Thu Jan 16 08:08:33 2020 Host name : nazare094.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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 ) @ 1 -459.993831472 1.18D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003186 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.080532280 2.43D-01 -8.67D-02 5 2 2 0 Virial theorem: -V/T = 1.999422 @ MULPOP H 0.09; Cl -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.086457366 6.71D-02 -5.93D-03 5 2 2 0 Virial theorem: -V/T = 2.000085 @ MULPOP H 0.11; Cl -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.087014035 1.56D-02 -5.57D-04 5 2 2 0 Virial theorem: -V/T = 1.999901 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.087057325 2.35D-03 -4.33D-05 5 2 2 0 Virial theorem: -V/T = 1.999918 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.087058111 5.87D-04 -7.86D-07 5 2 2 0 Virial theorem: -V/T = 1.999919 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.087058147 9.87D-05 -3.57D-08 5 2 2 0 Virial theorem: -V/T = 1.999921 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.087058148 1.27D-05 -1.41D-09 5 2 2 0 Virial theorem: -V/T = 1.999920 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.087058148 9.10D-07 -2.01D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.087058148086 9.10D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.84391769 -10.56826735 -8.03738404 -1.12550812 -0.63267944 0.16206367 0.48923908 0.72359688 0.92007708 0.97984485 1.38107421 2.52533447 3.24525659 2 B1 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796 3 B2 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796 4 A2 0.97984485 E(LUMO) : 0.16206367 au (symmetry 1) - E(HOMO) : -0.47309841 au (symmetry 3) ------------------------------------------ gap : 0.63516208 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.087058148086 @ Nuclear repulsion: 7.391304347826 @ Electronic energy: -467.478362495912 @ Final gradient norm: 0.000000910443 Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 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 0.0005 -0.0016 0.3501 0.6407 -0.2770 -1.6661 2 H :s -0.0001 -0.0013 0.0014 -0.1587 -0.2252 -1.5379 1.5680 3 H :pz 0.0000 0.0005 -0.0005 0.0336 0.0312 -0.0045 0.0687 4 Cl :s 1.0000 0.0000 0.0000 -0.0001 0.0027 -0.0195 -0.0152 5 Cl :s 0.0001 -1.0016 0.0051 -0.0056 0.0107 -0.1128 -0.0907 6 Cl :s 0.0008 -0.0096 -0.0030 0.9121 -0.2960 0.1041 -0.1023 7 Cl :s 0.0003 -0.0003 0.0007 -0.0418 -0.1599 1.0882 0.1992 8 Cl :pz -0.0000 0.0058 1.0000 0.0095 0.0124 0.0067 0.0340 9 Cl :pz 0.0001 0.0018 0.0000 -0.1074 -0.7639 -0.3933 0.0386 10 Cl :pz -0.0001 -0.0016 -0.0011 0.0431 0.1013 -0.6899 -0.5444 11 Cl :dxx -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874 12 Cl :dyy -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874 13 Cl :dzz -0.0003 0.0024 0.0003 0.0097 0.0375 -0.0421 -0.2536 Orbital 8 9 10 11 12 13 1 H :s 0.0774 0.4073 0.0000 1.6466 2.0254 -0.6325 2 H :s -0.1674 -1.8114 -0.0000 -0.8149 -0.4148 0.8068 3 H :pz -0.1481 -0.2216 0.0000 -0.2880 1.6268 -0.3096 4 Cl :s 0.1054 -0.1807 -0.0000 0.0645 0.0102 0.0119 5 Cl :s 0.6723 -1.1823 -0.0000 0.4129 0.0228 -0.5560 6 Cl :s 1.6071 -2.7353 -0.0000 0.8282 -0.2841 -3.5471 7 Cl :s -2.3029 4.6712 0.0000 -1.5315 -1.0045 -0.6025 8 Cl :pz 0.1301 0.1154 0.0000 -0.0657 0.2453 -0.0747 9 Cl :pz 1.3363 1.0824 -0.0000 -0.3563 1.6517 -0.4997 10 Cl :pz -1.5712 -1.8669 -0.0000 0.8927 -0.2988 0.4786 11 Cl :dxx 0.1165 -0.1815 -0.5000 0.3466 0.2837 1.0472 12 Cl :dyy 0.1165 -0.1815 0.5000 0.3466 0.2837 1.0472 13 Cl :dzz 0.2383 -0.1728 -0.0000 -0.4449 -0.6101 1.2000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0254 -0.0420 -0.3191 1.0583 2 Cl :px -0.9999 0.0012 -0.1914 0.0126 -0.0022 3 Cl :px 0.0024 -0.9686 -1.8064 0.1672 -0.1026 4 Cl :px -0.0006 -0.0283 2.0711 -0.0677 -0.1891 5 Cl :dxz 0.0002 0.0170 0.0439 0.8465 0.6497 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0254 -0.0420 -0.3191 1.0583 2 Cl :py -0.9999 0.0012 -0.1914 0.0126 -0.0022 3 Cl :py 0.0024 -0.9686 -1.8064 0.1672 -0.1026 4 Cl :py -0.0006 -0.0283 2.0711 -0.0677 -0.1891 5 Cl :dyz 0.0002 0.0170 0.0439 0.8465 0.6497 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Thu Jan 16 08:08:33 2020 Host name : nazare094.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 -104.8439 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5683 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0374 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0332 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0332 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 : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2340877673603927 Iter. 1: Coupled cluster CC2 energy : -460.2340833424146354 Iter. 2: Coupled cluster CC2 energy : -460.2344357231345953 Iter. 3: Coupled cluster CC2 energy : -460.2344569359557909 Iter. 4: Coupled cluster CC2 energy : -460.2344560674641230 Iter. 5: Coupled cluster CC2 energy : -460.2344558720486702 Iter. 6: Coupled cluster CC2 energy : -460.2344559008300848 Iter. 7: Coupled cluster CC2 energy : -460.2344559014974834 CC2 energy converged to within 0.10D-07 is -460.234455901497 Final 2-norm of the CC vector function: 8.69550805D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total MP2 energy: -460.2340877674 Total CC2 energy: -460.2344559015 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5125627030 13.9475406431 2 0.8056354439 21.9224555980 3 0.8575057117 23.3339173839 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.721893198495138 @@ 1 2 -459.428820457566019 @@ 1 3 -459.376950189774561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5673 % Double Excitation Contribution : 2.4327 % ||T1||/||T2|| : 6.3330 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 | 9 | | 0.978095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045953 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.052060 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.051241 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.039940 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.035145 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.039940 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.035145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7142 % Double Excitation Contribution : 2.2858 % ||T1||/||T2|| : 6.5382 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 | 10 | | 0.924545 | | 2 2 | 2 1 | 18 | | 0.234074 | | 3 3 | 2 1 | 21 | | 0.234083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.044562 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.033479 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.040502 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.040503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6876 % Double Excitation Contribution : 1.3124 % ||T1||/||T2|| : 8.6716 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 | 17 | | -0.702334 | | 3 3 | 1 1 | 20 | | 0.702332 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029058 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022912 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4205196976 11.4429230599 2 0.6975814630 18.9821572087 3 0.7523867846 20.4734858701 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.813936203873880 @@ 1 2 -459.536874438450695 @@ 1 3 -459.482069116902778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.1405 % / 0.3808 % ||T1||/||T2|| : 13.8134 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 | 9 | | 0.955159 | | 1 1 | 2 2 | 10 | | 0.233995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.016650 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020951 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018091 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4971 % Double Excitation Contribution (+/-): 0.1252 % / 0.3777 % ||T1||/||T2|| : 14.0657 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 | 9 | | -0.230909 | | 1 1 | 2 2 | 10 | | 0.947436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014369 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.016727 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017317 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014499 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017931 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7147 % Double Excitation Contribution (+/-): 0.0722 % / 0.2131 % ||T1||/||T2|| : 18.6949 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 | | 0.364164 | | 1 1 | 3 2 | 11 | | -0.204833 | | 2 2 | 1 1 | 17 | | 0.626544 | | 3 3 | 1 1 | 20 | | 0.626538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.012535 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.010740 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.010740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199714 Printed all double excitations greater than 0.010683 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284279770 8.9369798663 2 0.6190406374 16.8449526257 3 0.8269449920 22.5023178986 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.906027924541149 @@ 2 2 -459.615415264101955 @@ 2 3 -459.407510909467874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5506 % Double Excitation Contribution : 2.4494 % ||T1||/||T2|| : 6.3108 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 | 7 | | 0.975550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.061279 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.037072 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042921 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036312 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.041700 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.033000 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.033000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5510 % Double Excitation Contribution : 2.4490 % ||T1||/||T2|| : 6.3114 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 | 8 | | 0.973325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.033935 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.046894 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042750 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.044665 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.032641 | | 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.032583 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8856 % Double Excitation Contribution : 2.1144 % ||T1||/||T2|| : 6.8040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.984143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.034900 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030302 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.034819 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.034458 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.032132 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.032132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029082 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3037393467 8.2651680637 2 0.5873010972 15.9812758026 3 0.7979412859 21.7130869069 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.930716554761375 @@ 2 2 -459.647154804305956 @@ 2 3 -459.436514615624674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1726 % / 0.5087 % ||T1||/||T2|| : 12.0731 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 | 7 | | 0.973601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.027522 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.017535 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.017638 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017276 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1859 % / 0.5130 % ||T1||/||T2|| : 11.9195 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 | 8 | | 0.973248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.018628 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.016827 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.023875 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.020449 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4469 % Double Excitation Contribution (+/-): 0.1344 % / 0.4187 % ||T1||/||T2|| : 13.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.015260 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.016913 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015396 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014874 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284279770 8.9369798663 2 0.6190406374 16.8449526257 3 0.8269449920 22.5023178986 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.906027924541206 @@ 3 2 -459.615415264101955 @@ 3 3 -459.407510909467874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5506 % Double Excitation Contribution : 2.4494 % ||T1||/||T2|| : 6.3108 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 | 8 | | 0.975550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042921 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.037072 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.033000 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.061279 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036312 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.041700 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.033000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5510 % Double Excitation Contribution : 2.4490 % ||T1||/||T2|| : 6.3114 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 | 9 | | 0.973325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.044665 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032641 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042750 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032583 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.033935 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.046894 | | 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.032583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8856 % Double Excitation Contribution : 2.1144 % ||T1||/||T2|| : 6.8040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.984143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030302 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.032132 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | -0.034900 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.034819 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.034458 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.032132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029082 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3037393467 8.2651680637 2 0.5873010972 15.9812758026 3 0.7979412859 21.7130869069 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.930716554761375 @@ 3 2 -459.647154804305956 @@ 3 3 -459.436514615624674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1726 % / 0.5087 % ||T1||/||T2|| : 12.0731 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 | 8 | | 0.973601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017638 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.027522 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017276 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023806 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.017535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1859 % / 0.5130 % ||T1||/||T2|| : 11.9195 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 | 9 | | 0.973248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.023875 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.020449 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019274 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.016827 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.018628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4469 % Double Excitation Contribution (+/-): 0.1344 % / 0.4187 % ||T1||/||T2|| : 13.4095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978895 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015396 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.015260 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | 0.016913 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.120 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8566194485 23.3098009335 2 0.8575058543 23.3339212629 3 0.9204754478 25.0474110664 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.377836453046939 @@ 4 2 -459.376950047224682 @@ 4 3 -459.313980453681665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5355 % Double Excitation Contribution : 1.4645 % ||T1||/||T2|| : 8.2026 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 | 6 | | -0.701806 | | 3 2 | 1 1 | 3 | | 0.701806 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029034 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029034 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029034 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5253 % Double Excitation Contribution : 1.4747 % ||T1||/||T2|| : 8.1738 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 | 6 | | 0.701756 | | 3 2 | 1 1 | 3 | | 0.701756 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029032 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.029032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5353 % Double Excitation Contribution : 1.4647 % ||T1||/||T2|| : 8.2020 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 | 7 | | -0.701583 | | 3 2 | 2 1 | 4 | | 0.701583 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.030726 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.030726 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.030726 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.030726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024205 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.521 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8181481452 22.2629435205 2 0.8595631075 23.3899019719 3 0.8828416710 24.0233439062 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.416307756267031 @@ 4 2 -459.374892793959589 @@ 4 3 -459.351614230495443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6260 % Double Excitation Contribution (+/-): 0.0909 % / 0.2831 % ||T1||/||T2|| : 16.3218 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 | 6 | | 0.704346 | | 3 2 | 1 1 | 3 | | 0.704346 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013566 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5662 % Double Excitation Contribution (+/-): 0.0861 % / 0.3477 % ||T1||/||T2|| : 15.1497 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 | 6 | | 0.705445 | | 3 2 | 1 1 | 3 | | -0.705445 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009968 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.003008 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010155 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004594 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.003008 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005557 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004594 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003172 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003908 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002667 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005557 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010155 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003908 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002667 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006515 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005630 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008201 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008626 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005016 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005942 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008626 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | 0.003691 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003177 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.003691 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006061 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005688 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.003084 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003084 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005942 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008626 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.003691 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003084 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006515 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.005630 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008201 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006061 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005688 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008626 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | -0.003691 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.003084 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005016 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003177 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003812 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.008541 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.008884 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007116 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003433 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.006517 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003356 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003812 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.002985 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005356 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005581 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006132 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011210 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007116 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003356 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003812 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.002985 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003812 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.002876 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.004239 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.007808 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004570 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004626 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.004239 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.002875 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003568 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005356 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005356 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.006685 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.007808 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003568 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005581 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005581 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005356 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005581 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011210 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006132 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.003637 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004570 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.003976 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.003740 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003213 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008669 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004066 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005942 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008669 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004066 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003022 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003219 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004348 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004179 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004367 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008669 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003192 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.002852 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010726 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005360 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.003737 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.002654 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003250 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005942 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008669 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004066 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004066 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004728 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003219 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004348 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004179 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004367 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003077 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.004602 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.003968 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005582 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003192 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004728 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.002852 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003077 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010726 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.003968 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005360 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.003737 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.004602 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005582 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.002654 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003022 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.002635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6617 % Double Excitation Contribution (+/-): 0.0777 % / 0.2606 % ||T1||/||T2|| : 17.1641 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 | 7 | | 0.701960 | | 3 2 | 2 1 | 4 | | 0.701960 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014587 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011633 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2344559014974834 Iter. 1: Coupled cluster CCSD energy : -460.2472116894375631 Iter. 2: Coupled cluster CCSD energy : -460.2499930262366661 Iter. 3: Coupled cluster CCSD energy : -460.2501405131495176 Iter. 4: Coupled cluster CCSD energy : -460.2501426050953910 Iter. 5: Coupled cluster CCSD energy : -460.2501381107648513 Iter. 6: Coupled cluster CCSD energy : -460.2501388163011029 Iter. 7: Coupled cluster CCSD energy : -460.2501388073843032 CCSD energy converged to within 0.10D-07 is -460.250138807384 Final 2-norm of the CC vector function: 4.87884185D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2344559015 Total CCSD energy: -460.2501388074 +--------------------------------------------+ ! 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: 551 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 0.5080528733 13.8248219356 2 0.7941449236 21.6097826340 3 0.8114763667 22.0813951908 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.742085934037732 @@ 1 2 -459.455993883802023 @@ 1 3 -459.438662440713529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1580 % Double Excitation Contribution : 3.8420 % ||T1||/||T2|| : 5.0028 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 | 9 | | 0.970177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.054865 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.070579 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.066259 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044748 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9784 % Double Excitation Contribution : 11.0216 % ||T1||/||T2|| : 2.8413 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 | | -0.388542 | | 1 1 | 2 2 | 10 | | 0.773403 | | 2 2 | 2 1 | 18 | | 0.221529 | | 3 3 | 2 1 | 21 | | 0.221529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.118973 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.103584 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.089985 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.103584 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.089985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.188657 Printed all double excitations greater than 0.066398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9411 % Double Excitation Contribution : 22.0589 % ||T1||/||T2|| : 1.8797 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 | | 0.678213 | | 1 1 | 2 2 | 10 | | 0.501438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.109429 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.111424 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.174311 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.150206 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.174311 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.150206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9174 Printed all single excitations greater than 0.176568 Printed all double excitations greater than 0.093934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.4181541652 11.3785536475 2 0.6939834964 18.8842515567 3 0.7471397446 20.3307066486 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.831984642211751 @@ 1 2 -459.556155310955489 @@ 1 3 -459.502999062794458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2438 % Double Excitation Contribution (+/-): 0.1448 % / 0.6114 % ||T1||/||T2|| : 11.4564 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 | 9 | | 0.954166 | | 1 1 | 2 2 | 10 | | 0.235122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.019762 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026587 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021307 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2185 % Double Excitation Contribution (+/-): 0.1312 % / 0.6503 % ||T1||/||T2|| : 11.2679 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 | 9 | | -0.233379 | | 1 1 | 2 2 | 10 | | 0.945884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.024065 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022511 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018202 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022034 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1033 % / 0.7167 % ||T1||/||T2|| : 10.9977 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 | | 0.470372 | | 2 2 | 1 1 | 17 | | 0.585578 | | 3 3 | 1 1 | 20 | | 0.585576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.026398 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022773 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022773 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.021823 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.021823 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.021823 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.021823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3244591932 8.8289837660 2 0.6131069001 16.6834874197 3 0.8165601520 22.2197320263 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.925679614206672 @@ 2 2 -459.637031907310700 @@ 2 3 -459.433578655394570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1188 % Double Excitation Contribution : 3.8812 % ||T1||/||T2|| : 4.9765 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 | 7 | | 0.967558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085854 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.063608 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.040494 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.047813 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039542 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0612 % Double Excitation Contribution : 3.9388 % ||T1||/||T2|| : 4.9385 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 | 8 | | 0.965128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064898 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052557 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.059744 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8971 % Double Excitation Contribution : 5.1029 % ||T1||/||T2|| : 4.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.098460 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.053043 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.049007 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.049409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3013074665 8.1989932351 2 0.5832599686 15.8713111011 3 0.7891147048 21.4729034194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.948831340927086 @@ 2 2 -459.666878838738796 @@ 2 3 -459.461024102535816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1602 % / 0.7917 % ||T1||/||T2|| : 10.2009 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 | 7 | | 0.971787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.037703 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019766 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027820 | | 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | -0.019649 | | 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | 0.019649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1690 % / 0.8129 % ||T1||/||T2|| : 10.0424 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 | 8 | | 0.971805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.022569 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.022101 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.028651 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.026121 | | 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020352 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5649 % Double Excitation Contribution (+/-): 0.1371 % / 1.2980 % ||T1||/||T2|| : 8.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.063551 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.031214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023959 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3244591932 8.8289837660 2 0.6131069001 16.6834874197 3 0.8165601520 22.2197320263 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.925679614206672 @@ 3 2 -459.637031907310700 @@ 3 3 -459.433578655394570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1188 % Double Excitation Contribution : 3.8812 % ||T1||/||T2|| : 4.9765 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 | 8 | | 0.967558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.063608 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039542 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085854 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.040494 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.047813 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0612 % Double Excitation Contribution : 3.9388 % ||T1||/||T2|| : 4.9385 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 | 9 | | 0.965128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.059744 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048512 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052557 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8971 % Double Excitation Contribution : 5.1029 % ||T1||/||T2|| : 4.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967904 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.098460 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.053043 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.049007 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.049409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3013074665 8.1989932351 2 0.5832599686 15.8713111011 3 0.7891147048 21.4729034194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.948831340927086 @@ 3 2 -459.666878838738796 @@ 3 3 -459.461024102535816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1602 % / 0.7917 % ||T1||/||T2|| : 10.2009 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 | 8 | | 0.971787 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | 0.019649 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.037703 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019766 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027820 | | 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | 0.019649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1690 % / 0.8129 % ||T1||/||T2|| : 10.0424 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 | 9 | | 0.971805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.022101 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.028651 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026121 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020352 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.022569 | | 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5649 % Double Excitation Contribution (+/-): 0.1371 % / 1.2980 % ||T1||/||T2|| : 8.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975445 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.063551 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.031214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023959 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8486252173 23.0922668370 2 0.8490883673 23.1048697912 3 0.8871486365 24.1405423994 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.401513590129639 @@ 4 2 -459.401050440068843 @@ 4 3 -459.362990170875094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2512 % Double Excitation Contribution : 9.7488 % ||T1||/||T2|| : 3.0426 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 | 6 | | 0.671616 | | 3 2 | 1 1 | 3 | | 0.671616 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.223162 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.089775 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.089775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190001 Printed all double excitations greater than 0.062446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9376 % Double Excitation Contribution : 3.0624 % ||T1||/||T2|| : 5.6262 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 | 6 | | -0.696105 | | 3 2 | 1 1 | 3 | | 0.696105 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.036567 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.036567 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.036567 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.036567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.035000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9897 % Double Excitation Contribution : 84.0103 % ||T1||/||T2|| : 0.4363 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 | 6 | | 0.225970 | | 2 3 | 2 1 | 7 | | -0.169751 | | 3 2 | 1 1 | 3 | | 0.225970 | | 3 2 | 2 1 | 4 | | -0.169751 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.805132 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.254965 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.254965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.079974 Printed all double excitations greater than 0.183314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8136145780 22.1395788820 2 0.8253684989 22.4594193392 3 0.8556025232 23.2821289895 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.436524229341273 @@ 4 2 -459.424770308454924 @@ 4 3 -459.394536284195169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.0996 % / 0.5694 % ||T1||/||T2|| : 12.1847 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 | 6 | | 0.703535 | | 3 2 | 1 1 | 3 | | 0.703535 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017517 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017517 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017184 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5558 % Double Excitation Contribution (+/-): 0.3695 % / 52.0747 % ||T1||/||T2|| : 0.9523 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 | 6 | | 0.480168 | | 3 2 | 1 1 | 3 | | -0.480168 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.626717 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.209282 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.209282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.137921 Printed all double excitations greater than 0.144837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0912 % Double Excitation Contribution (+/-): 0.2308 % / 3.6781 % ||T1||/||T2|| : 4.9581 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 | 6 | | 0.691656 | | 3 2 | 1 1 | 3 | | -0.691656 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.156883 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040495 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039541 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2501388073843032 Iter. 1: Coupled cluster CC3 energy : -460.2522635760612388 Iter. 2: Coupled cluster CC3 energy : -460.2524194137727704 Iter. 3: Coupled cluster CC3 energy : -460.2524574792725502 Iter. 4: Coupled cluster CC3 energy : -460.2524576703095249 Iter. 5: Coupled cluster CC3 energy : -460.2524567300856688 Iter. 6: Coupled cluster CC3 energy : -460.2524565036106310 Iter. 7: Coupled cluster CC3 energy : -460.2524564343753468 Iter. 8: Coupled cluster CC3 energy : -460.2524564397946847 CC3 energy converged to within 0.10D-07 is -460.252456439795 Final 2-norm of the CC vector function: 2.25879294D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2501388074 Total CC3 energy: -460.2524564398 +--------------------------------------------+ ! 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: 551 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= 0.811476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5059017219 13.7662861268 2 0.7772913333 21.1511731146 3 0.7988496637 21.7378051242 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.746554717906463 @@ 1 2 -459.475165106454142 @@ 1 3 -459.453606776121887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6475 % Double Excitation Contribution : 4.3525 % ||T1||/||T2|| : 4.6878 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 | 9 | | 0.967484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057960 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080619 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069767 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046976 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0001 % Double Excitation Contribution : 40.9999 % ||T1||/||T2|| : 1.1996 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 | | -0.622975 | | 1 1 | 2 2 | 10 | | 0.319429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174838 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.292179 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.213094 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.292179 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.213094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8845 Printed all single excitations greater than 0.153623 Printed all double excitations greater than 0.128062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9940 % Double Excitation Contribution : 9.0060 % ||T1||/||T2|| : 3.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.213423 | | 1 1 | 2 2 | 10 | | 0.881684 | | 2 2 | 2 1 | 18 | | 0.201103 | | 3 3 | 2 1 | 21 | | 0.201103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.082076 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.113065 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.075682 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.113065 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.075682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060020 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= 0.798850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505912 13.766572 2 0.777458 21.155704 3 0.798892 21.738959 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.453564358046208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6489 % Double Excitation Contribution : 4.3511 % ||T1||/||T2|| : 4.6886 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 | 9 | | 0.967492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057959 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080585 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069763 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046972 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195600 Printed all double excitations greater than 0.041719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1884 % Double Excitation Contribution : 40.8116 % ||T1||/||T2|| : 1.2043 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 | | -0.622886 | | 1 1 | 2 2 | 10 | | 0.321966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174766 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.291128 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.212611 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.291128 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.212611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8844 Printed all single excitations greater than 0.153868 Printed all double excitations greater than 0.127768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9333 % Double Excitation Contribution : 9.0667 % ||T1||/||T2|| : 3.1669 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 | | 0.215720 | | 1 1 | 2 2 | 10 | | 0.880914 | | 2 2 | 2 1 | 18 | | 0.200761 | | 3 3 | 2 1 | 21 | | 0.200761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.082335 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.113663 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.076252 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.113663 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.076252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.190718 Printed all double excitations greater than 0.060222 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= 0.777458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505937 13.767242 2 0.777733 21.163194 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= 0.777733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505937 13.767238 2 0.777731 21.163132 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.474725609175152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6545 % Double Excitation Contribution : 4.3455 % ||T1||/||T2|| : 4.6917 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 | 9 | | 0.967523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057921 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.080491 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069730 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046950 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5061 % Double Excitation Contribution : 40.4939 % ||T1||/||T2|| : 1.2122 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 | | -0.622751 | | 1 1 | 2 2 | 10 | | 0.326119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.174737 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.289323 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.211766 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.289323 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.211766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8842 Printed all single excitations greater than 0.154280 Printed all double excitations greater than 0.127270 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506196 13.774280 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506195 13.774277 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.746261065812973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7063 % Double Excitation Contribution : 4.2937 % ||T1||/||T2|| : 4.7212 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 | 9 | | 0.967803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057636 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.079392 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.069461 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.046757 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.046757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041443 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.747140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4173841272 11.3575998496 2 0.6926224341 18.8472151675 3 0.7452630104 20.2796381142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.835072312549016 @@ 1 2 -459.559834005667597 @@ 1 3 -459.507193429368726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1550 % / 0.6701 % ||T1||/||T2|| : 10.9635 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 | 9 | | 0.954090 | | 1 1 | 2 2 | 10 | | 0.234213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021693 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028172 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022163 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1451 % Double Excitation Contribution (+/-): 0.1435 % / 0.7114 % ||T1||/||T2|| : 10.7689 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 | 9 | | -0.231496 | | 1 1 | 2 2 | 10 | | 0.945060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026112 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023489 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018901 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022735 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0285 % Double Excitation Contribution (+/-): 0.1134 % / 0.8582 % ||T1||/||T2|| : 10.0961 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 | | 0.472434 | | 2 2 | 1 1 | 17 | | 0.584060 | | 3 3 | 1 1 | 20 | | 0.584060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.030404 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024807 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024807 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.023780 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.023780 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.023780 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.023780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019713 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= 0.745263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417384 11.357600 2 0.692623 18.847226 3 0.745263 20.279647 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.507193086225811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1749 % Double Excitation Contribution (+/-): 0.1550 % / 0.6701 % ||T1||/||T2|| : 10.9635 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 | 9 | | 0.954090 | | 1 1 | 2 2 | 10 | | 0.234213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021693 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028172 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022163 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1451 % Double Excitation Contribution (+/-): 0.1435 % / 0.7114 % ||T1||/||T2|| : 10.7689 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 | 9 | | -0.231495 | | 1 1 | 2 2 | 10 | | 0.945061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026112 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023489 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018901 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022736 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0285 % Double Excitation Contribution (+/-): 0.1134 % / 0.8582 % ||T1||/||T2|| : 10.0961 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 | | 0.472436 | | 2 2 | 1 1 | 17 | | 0.584061 | | 3 3 | 1 1 | 20 | | 0.584060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.030403 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024807 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024807 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.023780 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.023780 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.023780 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.023780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019713 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= 0.692623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417411 11.358330 2 0.692662 18.848288 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.559794576561444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1761 % Double Excitation Contribution (+/-): 0.1547 % / 0.6692 % ||T1||/||T2|| : 10.9712 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 | 9 | | 0.954097 | | 1 1 | 2 2 | 10 | | 0.234220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021659 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028147 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022148 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1464 % Double Excitation Contribution (+/-): 0.1432 % / 0.7103 % ||T1||/||T2|| : 10.7775 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 | 9 | | -0.231521 | | 1 1 | 2 2 | 10 | | 0.945064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.026078 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023473 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018888 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.022720 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.022720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018478 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417550 11.362119 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417550 11.362119 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 -459.834906237121231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1538 % / 0.6638 % ||T1||/||T2|| : 11.0139 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 | 9 | | 0.954117 | | 1 1 | 2 2 | 10 | | 0.234258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.021462 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.028002 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.022076 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018085 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.816560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221637222 8.7665208222 2 0.6108698442 16.6226140323 3 0.8132639393 22.1300375175 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.930292717633392 @@ 2 2 -459.641586595614513 @@ 2 3 -459.439192500453828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5463 % Double Excitation Contribution : 4.4537 % ||T1||/||T2|| : 4.6317 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 | 7 | | 0.964170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099730 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.068012 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043227 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5375 % Double Excitation Contribution : 4.4625 % ||T1||/||T2|| : 4.6270 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 | 8 | | 0.962347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068231 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055536 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069105 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1082 % Double Excitation Contribution : 7.8918 % ||T1||/||T2|| : 3.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.952717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172447 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073611 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.057437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191946 Printed all double excitations greater than 0.056185 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= 0.813264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322166 8.766580 2 0.610871 16.622652 3 0.813270 22.130199 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.439186559125972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5463 % Double Excitation Contribution : 4.4537 % ||T1||/||T2|| : 4.6318 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 | 7 | | 0.964171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.099729 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.068012 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043228 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5375 % Double Excitation Contribution : 4.4625 % ||T1||/||T2|| : 4.6270 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 | 8 | | 0.962348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068232 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055536 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069105 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1082 % Double Excitation Contribution : 7.8918 % ||T1||/||T2|| : 3.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.952717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.172448 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073611 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.057437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191946 Printed all double excitations greater than 0.056185 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= 0.610871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322342 8.771361 2 0.611025 16.626846 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= 0.611025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322341 8.771358 2 0.611025 16.626845 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.641431128301804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5923 % Double Excitation Contribution : 4.4077 % ||T1||/||T2|| : 4.6570 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 | 7 | | 0.964446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.098533 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067708 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.043064 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5793 % Double Excitation Contribution : 4.4207 % ||T1||/||T2|| : 4.6498 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 | 8 | | 0.962578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.068036 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055308 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.068340 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.052980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042051 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322570 8.777572 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322570 8.777568 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.929886738457469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6454 % Double Excitation Contribution : 4.3546 % ||T1||/||T2|| : 4.6866 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 | 7 | | 0.964763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.097173 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067344 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.042866 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.049837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.789115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995691613 8.1516915449 2 0.5814875027 15.8230798483 3 0.7845447939 21.3485498167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.952887278521644 @@ 2 2 -459.670968937131533 @@ 2 3 -459.467911645895867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.1777 % / 0.9024 % ||T1||/||T2|| : 9.5703 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 | 7 | | 0.970626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043936 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021156 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.2042 % / 0.9394 % ||T1||/||T2|| : 9.2971 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 | 8 | | 0.970981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026983 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024096 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026610 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032514 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6657 % Double Excitation Contribution (+/-): 0.1461 % / 3.1883 % ||T1||/||T2|| : 5.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.964626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.135995 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.051837 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.042737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036520 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= 0.784545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299569 8.151677 2 0.581486 15.823035 3 0.784550 21.348686 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.467906624794239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.1777 % / 0.9024 % ||T1||/||T2|| : 9.5703 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 | 7 | | 0.970628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043936 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021157 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.2042 % / 0.9394 % ||T1||/||T2|| : 9.2972 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 | 8 | | 0.970984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026982 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024096 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026609 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032514 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6657 % Double Excitation Contribution (+/-): 0.1461 % / 3.1883 % ||T1||/||T2|| : 5.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.964626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.135995 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.051837 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.042737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036520 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= 0.581486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299715 8.155673 2 0.581614 15.826521 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= 0.581614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299715 8.155674 2 0.581614 15.826522 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.670842447763334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1763 % / 0.8934 % ||T1||/||T2|| : 9.6171 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 | 7 | | 0.970728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.043390 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.021073 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8702 % Double Excitation Contribution (+/-): 0.2011 % / 0.9286 % ||T1||/||T2|| : 9.3549 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 | 8 | | 0.971073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.026223 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.024000 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.026210 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032211 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021258 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299897 8.160610 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299897 8.160610 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 -459.952559527396033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution (+/-): 0.1747 % / 0.8835 % ||T1||/||T2|| : 9.6699 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 | 7 | | 0.970843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.042800 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.020973 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.029175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.816560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221637222 8.7665208222 2 0.6108698442 16.6226140323 3 0.8132639393 22.1300375175 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.930292717633392 @@ 3 2 -459.641586595614513 @@ 3 3 -459.439192500453885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5463 % Double Excitation Contribution : 4.4537 % ||T1||/||T2|| : 4.6317 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 | 8 | | 0.964170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.068012 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099730 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043227 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5375 % Double Excitation Contribution : 4.4625 % ||T1||/||T2|| : 4.6270 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 | 9 | | 0.962347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069105 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053270 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055536 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1082 % Double Excitation Contribution : 7.8918 % ||T1||/||T2|| : 3.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.952717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.057437 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172447 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191946 Printed all double excitations greater than 0.056185 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= 0.813264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322166 8.766580 2 0.610871 16.622652 3 0.813270 22.130199 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.439186559125972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5463 % Double Excitation Contribution : 4.4537 % ||T1||/||T2|| : 4.6318 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 | 8 | | 0.964171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.068012 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.099729 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043228 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5375 % Double Excitation Contribution : 4.4625 % ||T1||/||T2|| : 4.6270 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 | 9 | | 0.962348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069105 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053270 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055536 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1082 % Double Excitation Contribution : 7.8918 % ||T1||/||T2|| : 3.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.952717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.057437 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.172448 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191946 Printed all double excitations greater than 0.056185 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= 0.610871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322342 8.771361 2 0.611025 16.626846 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= 0.611025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322341 8.771358 2 0.611025 16.626845 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.641431128301804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5923 % Double Excitation Contribution : 4.4077 % ||T1||/||T2|| : 4.6570 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 | 8 | | 0.964446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067708 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.098533 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.043064 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5793 % Double Excitation Contribution : 4.4207 % ||T1||/||T2|| : 4.6498 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 | 9 | | 0.962578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.068340 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052980 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055308 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.068036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042051 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322570 8.777572 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322570 8.777568 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.929886738457469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6454 % Double Excitation Contribution : 4.3546 % ||T1||/||T2|| : 4.6866 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 | 8 | | 0.964763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067344 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.097173 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.042866 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.049837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.789115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995691613 8.1516915449 2 0.5814875027 15.8230798483 3 0.7845447939 21.3485498167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.952887278521644 @@ 3 2 -459.670968937131533 @@ 3 3 -459.467911645895867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.1777 % / 0.9024 % ||T1||/||T2|| : 9.5703 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 | 8 | | 0.970626 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043936 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021156 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.2042 % / 0.9394 % ||T1||/||T2|| : 9.2971 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 | 9 | | 0.970981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026610 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032514 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028839 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026983 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6657 % Double Excitation Contribution (+/-): 0.1461 % / 3.1883 % ||T1||/||T2|| : 5.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.964626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.042737 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.135995 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.051837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036520 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= 0.784545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299569 8.151677 2 0.581486 15.823035 3 0.784550 21.348686 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.467906624794239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9200 % Double Excitation Contribution (+/-): 0.1777 % / 0.9024 % ||T1||/||T2|| : 9.5703 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 | 8 | | 0.970628 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043936 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021157 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.2042 % / 0.9394 % ||T1||/||T2|| : 9.2972 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 | 9 | | 0.970984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026609 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032514 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028840 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026982 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6657 % Double Excitation Contribution (+/-): 0.1461 % / 3.1883 % ||T1||/||T2|| : 5.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.964626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.042737 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.135995 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.051837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036520 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= 0.581486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299715 8.155673 2 0.581614 15.826521 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= 0.581614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299715 8.155674 2 0.581614 15.826522 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.670842447763334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1763 % / 0.8934 % ||T1||/||T2|| : 9.6171 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 | 8 | | 0.970728 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.043390 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.021073 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8702 % Double Excitation Contribution (+/-): 0.2011 % / 0.9286 % ||T1||/||T2|| : 9.3549 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 | 9 | | 0.971073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.026210 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032211 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028654 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.026223 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.024000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021258 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299897 8.160610 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299897 8.160610 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 -459.952559527396033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution (+/-): 0.1747 % / 0.8835 % ||T1||/||T2|| : 9.6699 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 | 8 | | 0.970843 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.042800 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.020973 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.029175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020573 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.887149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7940607681 21.6074926461 2 0.8468462524 23.0438587418 3 0.8515997237 23.1732072735 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.458395671720496 @@ 4 2 -459.405610187359287 @@ 4 3 -459.400856716137298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7852 % Double Excitation Contribution : 96.2148 % ||T1||/||T2|| : 0.1983 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 | 6 | | -0.127957 | | 2 3 | 2 1 | 7 | | -0.050241 | | 3 2 | 1 1 | 3 | | -0.127957 | | 3 2 | 2 1 | 4 | | -0.050241 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.882749 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251060 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.038911 Printed all double excitations greater than 0.196178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7496 % Double Excitation Contribution : 3.2504 % ||T1||/||T2|| : 5.4558 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 | 6 | | -0.695427 | | 3 2 | 1 1 | 3 | | 0.695427 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037108 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037108 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037108 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2486 % Double Excitation Contribution : 5.7514 % ||T1||/||T2|| : 4.0481 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 | 6 | | 0.685786 | | 3 2 | 1 1 | 3 | | 0.685786 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.167226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194163 Printed all double excitations greater than 0.047964 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= 0.851600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795432 21.644806 2 0.846878 23.044718 3 0.851690 23.175665 Converged root to diff. -0.000090 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.400766408467746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9772 % Double Excitation Contribution : 96.0228 % ||T1||/||T2|| : 0.2035 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 | 6 | | -0.131569 | | 2 3 | 2 1 | 7 | | -0.050458 | | 3 2 | 1 1 | 3 | | -0.131569 | | 3 2 | 2 1 | 4 | | -0.050458 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.881171 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251734 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.039886 Printed all double excitations greater than 0.195982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7517 % Double Excitation Contribution : 3.2483 % ||T1||/||T2|| : 5.4576 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 | 6 | | -0.695434 | | 3 2 | 1 1 | 3 | | 0.695434 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037097 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037097 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037097 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1123 % Double Excitation Contribution : 5.8877 % ||T1||/||T2|| : 3.9981 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 | 6 | | 0.685275 | | 3 2 | 1 1 | 3 | | 0.685275 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.170889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048529 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= 0.846878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795611 21.649668 2 0.846882 23.044819 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.405574909238794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9977 % Double Excitation Contribution : 96.0023 % ||T1||/||T2|| : 0.2041 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 | 6 | | -0.131867 | | 2 3 | 2 1 | 7 | | -0.050698 | | 3 2 | 1 1 | 3 | | -0.131867 | | 3 2 | 2 1 | 4 | | -0.050698 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.880974 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251857 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.039989 Printed all double excitations greater than 0.195961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7517 % Double Excitation Contribution : 3.2483 % ||T1||/||T2|| : 5.4576 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 | 6 | | -0.695434 | | 3 2 | 1 1 | 3 | | 0.695434 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037097 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037097 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037097 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.797495 21.700940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.797495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.797427 21.699102 Converged root to diff. 0.000068 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.455029075418111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3040 % Double Excitation Contribution : 95.6960 % ||T1||/||T2|| : 0.2121 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 | 6 | | -0.137290 | | 2 3 | 2 1 | 7 | | -0.051388 | | 3 2 | 1 1 | 3 | | -0.137290 | | 3 2 | 2 1 | 4 | | -0.051388 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.878647 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.252633 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.252633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.041492 Printed all double excitations greater than 0.195649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.855603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7399255944 20.1343996362 2 0.8112784139 22.0760086225 3 0.8499258794 23.1276596533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.512530845387289 @@ 4 2 -459.441178025871920 @@ 4 3 -459.402530560433433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6836 % Double Excitation Contribution (+/-): 0.5755 % / 95.7409 % ||T1||/||T2|| : 0.1956 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 | 6 | | 0.118902 | | 2 3 | 2 1 | 7 | | 0.065002 | | 3 2 | 1 1 | 3 | | -0.118902 | | 3 2 | 2 1 | 4 | | -0.065002 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.883971 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246064 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038385 Printed all double excitations greater than 0.196282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2787 % Double Excitation Contribution (+/-): 0.1023 % / 0.6191 % ||T1||/||T2|| : 11.7317 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 | 6 | | 0.703379 | | 3 2 | 1 1 | 3 | | 0.703379 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.2401 % / 0.9321 % ||T1||/||T2|| : 9.1819 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 | 6 | | 0.702691 | | 3 2 | 1 1 | 3 | | -0.702691 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.041894 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.034753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021654 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= 0.849926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740157 20.140686 2 0.811282 22.076107 3 0.849932 23.127820 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.402524676713824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7005 % Double Excitation Contribution (+/-): 0.5755 % / 95.7240 % ||T1||/||T2|| : 0.1960 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 | 6 | | 0.119245 | | 2 3 | 2 1 | 7 | | 0.065020 | | 3 2 | 1 1 | 3 | | -0.119245 | | 3 2 | 2 1 | 4 | | -0.065020 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.883815 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246132 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038473 Printed all double excitations greater than 0.196265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2787 % Double Excitation Contribution (+/-): 0.1023 % / 0.6191 % ||T1||/||T2|| : 11.7317 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 | 6 | | 0.703379 | | 3 2 | 1 1 | 3 | | 0.703379 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8271 % Double Excitation Contribution (+/-): 0.2402 % / 0.9327 % ||T1||/||T2|| : 9.1792 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 | 6 | | 0.702688 | | 3 2 | 1 1 | 3 | | -0.702688 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.041969 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.034763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021660 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= 0.811282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741701 20.182704 2 0.811306 22.076767 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.441150157006689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8280 % Double Excitation Contribution (+/-): 0.5778 % / 95.5942 % ||T1||/||T2|| : 0.1995 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 | 6 | | 0.121606 | | 2 3 | 2 1 | 7 | | 0.065542 | | 3 2 | 1 1 | 3 | | -0.121606 | | 3 2 | 2 1 | 4 | | -0.065542 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.882517 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.246986 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.246986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.039131 Printed all double excitations greater than 0.196135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2787 % Double Excitation Contribution (+/-): 0.1023 % / 0.6191 % ||T1||/||T2|| : 11.7317 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 | 6 | | 0.703379 | | 3 2 | 1 1 | 3 | | 0.703379 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017787 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017787 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.018706 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.018706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016986 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744339 20.254482 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744246 20.251952 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.508210890170517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0587 % Double Excitation Contribution (+/-): 0.5808 % / 95.3604 % ||T1||/||T2|| : 0.2057 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 | 6 | | 0.125848 | | 2 3 | 2 1 | 7 | | 0.066319 | | 3 2 | 1 1 | 3 | | -0.125848 | | 3 2 | 2 1 | 4 | | -0.066319 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.880310 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.248253 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.248253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.040293 Printed all double excitations greater than 0.195899 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0870581481 Total MP2 energy: -460.2340877674 Total CC2 energy: -460.2344559015 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5125627 | 13.94754 | 112494.509 | 97.57 | | ^1A1 | 2 | 0.8056354 | 21.92246 | 176816.540 | 97.71 | | ^1A1 | 3 | 0.8575057 | 23.33392 | 188200.748 | 98.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4205197 | 11.44292 | 92293.405 | 99.48 | | ^3A1 | 2 | 0.6975815 | 18.98216 | 153101.433 | 99.50 | | ^3A1 | 3 | 0.7523868 | 20.47349 | 165129.811 | 99.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3284280 | 8.93698 | 72081.609 | 97.55 | | ^1B1 | 2 | 0.6190406 | 16.84495 | 135863.714 | 97.55 | | ^1B1 | 3 | 0.8269450 | 22.50232 | 181493.446 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3037393 | 8.26517 | 66663.081 | 99.32 | | ^3B1 | 2 | 0.5873011 | 15.98128 | 128897.691 | 99.30 | | ^3B1 | 3 | 0.7979413 | 21.71309 | 175127.868 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3284280 | 8.93698 | 72081.609 | 97.55 | | ^1B2 | 2 | 0.6190406 | 16.84495 | 135863.714 | 97.55 | | ^1B2 | 3 | 0.8269450 | 22.50232 | 181493.446 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3037393 | 8.26517 | 66663.081 | 99.32 | | ^3B2 | 2 | 0.5873011 | 15.98128 | 128897.691 | 99.30 | | ^3B2 | 3 | 0.7979413 | 21.71309 | 175127.868 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8566194 | 23.30980 | 188006.236 | 98.54 | | ^1A2 | 2 | 0.8575059 | 23.33392 | 188200.780 | 98.53 | | ^1A2 | 3 | 0.9204754 | 25.04741 | 202021.008 | 98.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8181481 | 22.26294 | 179562.761 | 99.63 | | ^3A2 | 2 | 0.8595631 | 23.38990 | 188652.294 | 99.57 | | ^3A2 | 3 | 0.8828417 | 24.02334 | 193761.349 | 99.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7218931985 2 ^1A1 -459.4288204576 3 ^1A1 -459.3769501898 1 ^3A1 -459.8139362039 2 ^3A1 -459.5368744385 3 ^3A1 -459.4820691169 1 ^1B1 -459.9060279245 2 ^1B1 -459.6154152641 3 ^1B1 -459.4075109095 1 ^3B1 -459.9307165548 2 ^3B1 -459.6471548043 3 ^3B1 -459.4365146156 1 ^1B2 -459.9060279245 2 ^1B2 -459.6154152641 3 ^1B2 -459.4075109095 1 ^3B2 -459.9307165548 2 ^3B2 -459.6471548043 3 ^3B2 -459.4365146156 1 ^1A2 -459.3778364530 2 ^1A2 -459.3769500472 3 ^1A2 -459.3139804537 1 ^3A2 -459.4163077563 2 ^3A2 -459.3748927940 3 ^3A2 -459.3516142305 Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2344559015 Total CCSD energy: -460.2501388074 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5080529 | 13.82482 | 111504.716 | 96.16 | | ^1A1 | 2 | 0.7941449 | 21.60978 | 174294.663 | 88.98 | | ^1A1 | 3 | 0.8114764 | 22.08140 | 178098.475 | 77.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4181542 | 11.37855 | 91774.230 | 99.24 | | ^3A1 | 2 | 0.6939835 | 18.88425 | 152311.771 | 99.22 | | ^3A1 | 3 | 0.7471397 | 20.33071 | 163978.219 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3244592 | 8.82898 | 71210.561 | 96.12 | | ^1B1 | 2 | 0.6131069 | 16.68349 | 134561.410 | 96.06 | | ^1B1 | 3 | 0.8165602 | 22.21973 | 179214.237 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3013075 | 8.19899 | 66129.345 | 99.05 | | ^3B1 | 2 | 0.5832600 | 15.87131 | 128010.765 | 99.02 | | ^3B1 | 3 | 0.7891147 | 21.47290 | 173190.657 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3244592 | 8.82898 | 71210.561 | 96.12 | | ^1B2 | 2 | 0.6131069 | 16.68349 | 134561.410 | 96.06 | | ^1B2 | 3 | 0.8165602 | 22.21973 | 179214.237 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3013075 | 8.19899 | 66129.345 | 99.05 | | ^3B2 | 2 | 0.5832600 | 15.87131 | 128010.765 | 99.02 | | ^3B2 | 3 | 0.7891147 | 21.47290 | 173190.657 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8486252 | 23.09227 | 186251.705 | 90.25 | | ^1A2 | 2 | 0.8490884 | 23.10487 | 186353.355 | 96.94 | | ^1A2 | 3 | 0.8871486 | 24.14054 | 194706.618 | 15.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8136146 | 22.13958 | 178567.758 | 99.33 | | ^3A2 | 2 | 0.8253685 | 22.45942 | 181147.445 | 47.56 | | ^3A2 | 3 | 0.8556025 | 23.28213 | 187783.047 | 96.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7420859340 2 ^1A1 -459.4559938838 3 ^1A1 -459.4386624407 1 ^3A1 -459.8319846422 2 ^3A1 -459.5561553110 3 ^3A1 -459.5029990628 1 ^1B1 -459.9256796142 2 ^1B1 -459.6370319073 3 ^1B1 -459.4335786554 1 ^3B1 -459.9488313409 2 ^3B1 -459.6668788387 3 ^3B1 -459.4610241025 1 ^1B2 -459.9256796142 2 ^1B2 -459.6370319073 3 ^1B2 -459.4335786554 1 ^3B2 -459.9488313409 2 ^3B2 -459.6668788387 3 ^3B2 -459.4610241025 1 ^1A2 -459.4015135901 2 ^1A2 -459.4010504401 3 ^1A2 -459.3629901709 1 ^3A2 -459.4365242293 2 ^3A2 -459.4247703085 3 ^3A2 -459.3945362842 Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2501388074 Total CC3 energy: -460.2524564398 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5061954 | 13.77428 | 111097.042 | 95.71 | | ^1A1 | 2 | 0.7777308 | 21.16313 | 170692.186 | 59.51 | | ^1A1 | 3 | 0.7988921 | 21.73896 | 175336.544 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4175502 | 11.36212 | 91641.676 | 99.18 | | ^3A1 | 2 | 0.6926619 | 18.84829 | 152021.706 | 99.15 | | ^3A1 | 3 | 0.7452634 | 20.27965 | 163566.398 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3225697 | 8.77757 | 70795.866 | 95.65 | | ^1B1 | 2 | 0.6110253 | 16.62684 | 134104.554 | 95.58 | | ^1B1 | 3 | 0.8132699 | 22.13020 | 178492.106 | 92.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2998969 | 8.16061 | 65819.764 | 98.94 | | ^3B1 | 2 | 0.5816140 | 15.82652 | 127649.515 | 98.87 | | ^3B1 | 3 | 0.7845498 | 21.34869 | 172188.780 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3225697 | 8.77757 | 70795.866 | 95.65 | | ^1B2 | 2 | 0.6110253 | 16.62684 | 134104.554 | 95.58 | | ^1B2 | 3 | 0.8132699 | 22.13020 | 178492.106 | 92.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2998969 | 8.16061 | 65819.764 | 98.94 | | ^3B2 | 2 | 0.5816140 | 15.82652 | 127649.515 | 98.87 | | ^3B2 | 3 | 0.7845498 | 21.34869 | 172188.780 | 96.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7974274 | 21.69910 | 175015.075 | 4.30 | | ^1A2 | 2 | 0.8468815 | 23.04482 | 185869.010 | 96.75 | | ^1A2 | 3 | 0.8516900 | 23.17566 | 186924.354 | 94.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7442455 | 20.25195 | 163343.016 | 4.06 | | ^3A2 | 2 | 0.8113063 | 22.07677 | 178061.146 | 99.28 | | ^3A2 | 3 | 0.8499318 | 23.12782 | 186538.459 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7462610658 2 ^1A1 -459.4747256092 3 ^1A1 -459.4535643580 1 ^3A1 -459.8349062371 2 ^3A1 -459.5597945766 3 ^3A1 -459.5071930862 1 ^1B1 -459.9298867385 2 ^1B1 -459.6414311283 3 ^1B1 -459.4391865591 1 ^3B1 -459.9525595274 2 ^3B1 -459.6708424478 3 ^3B1 -459.4679066248 1 ^1B2 -459.9298867385 2 ^1B2 -459.6414311283 3 ^1B2 -459.4391865591 1 ^3B2 -459.9525595274 2 ^3B2 -459.6708424478 3 ^3B2 -459.4679066248 1 ^1A2 -459.4550290754 2 ^1A2 -459.4055749092 3 ^1A2 -459.4007664085 1 ^3A2 -459.5082108902 2 ^3A2 -459.4411501570 3 ^3A2 -459.4025246767 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 154.854 64.029 Date and time (Linux) : Thu Jan 16 08:09:37 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 35 seconds Total wall time used in DALTON: 1 minute 4 seconds Date and time (Linux) : Thu Jan 16 08:09:37 2020 Host name : nazare094.cluster