************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:38:33 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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 2 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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.34088991 0.86645568 2.89018505 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.05 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: 6 2 2 0 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 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:33 2019 Host name : nazare078.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -123.968780628 1.40D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997664 @ MULPOP B 0.35; F -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.094592632 3.29D-01 -1.26D-01 5 1 1 0 Virial theorem: -V/T = 2.003096 @ MULPOP B 0.16; F -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.104493980 1.38D-01 -9.90D-03 5 1 1 0 Virial theorem: -V/T = 2.000124 @ MULPOP B 0.19; F -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.105830496 5.33D-02 -1.34D-03 5 1 1 0 Virial theorem: -V/T = 2.002073 @ MULPOP B 0.17; F -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.106035760 1.25D-02 -2.05D-04 5 1 1 0 Virial theorem: -V/T = 2.001427 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 6 -124.106058368 2.10D-03 -2.26D-05 5 1 1 0 Virial theorem: -V/T = 2.001442 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 7 -124.106058880 2.02D-04 -5.12D-07 5 1 1 0 Virial theorem: -V/T = 2.001455 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 8 -124.106058888 3.12D-05 -7.93D-09 5 1 1 0 Virial theorem: -V/T = 2.001454 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 9 -124.106058888 3.44D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 2.001454 @ MULPOP B 0.17; F -0.17; ----------------------------------------------------------------------------- @ 10 -124.106058888 5.14D-07 -1.34D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.106058888231 5.14D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.36831746 -7.73143892 -1.67175594 -0.82720666 -0.41032175 0.23804022 0.44465992 0.67380070 0.87915210 1.13811468 1.66889137 1.67722399 2.29187032 3.92912723 4.41423623 8.07245225 2 B1 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013 4.09208227 3 B2 -0.71921256 0.09457949 0.46928871 1.00977008 1.53816013 4.09208227 4 A2 0.87915210 3.92912723 E(LUMO) : 0.09457949 au (symmetry 3) - E(HOMO) : -0.41032175 au (symmetry 1) ------------------------------------------ gap : 0.50490124 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.106058888231 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.106058888231 @ Final gradient norm: 0.000000513768 Date and time (Linux) : Wed Oct 9 15:38:33 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 1.0010 -0.0170 -0.0011 0.0069 0.0881 0.5818 2 B :s 0.0008 0.0071 0.1780 -0.4960 -0.7698 0.1669 2.5452 3 B :s -0.0000 -0.0007 -0.0801 0.2440 -0.1621 -0.8737 -3.4173 4 B :pz 0.0008 0.0088 0.1631 -0.3257 0.5173 -0.2033 -0.6479 5 B :pz 0.0000 -0.0044 -0.0749 0.1874 -0.1141 -1.0698 0.7083 6 B :dxx -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789 7 B :dyy -0.0000 -0.0015 -0.0108 0.0121 -0.0085 0.0160 0.1789 8 B :dzz 0.0001 0.0008 0.0212 -0.0358 0.0316 0.0011 0.1924 9 F :s 1.0006 0.0003 -0.0029 0.0003 0.0014 -0.0344 -0.0009 10 F :s 0.0039 0.0024 0.9407 0.2317 0.0900 0.1977 0.0347 11 F :s -0.0024 -0.0068 -0.0560 0.1297 0.0079 0.7535 0.0463 12 F :pz -0.0012 -0.0019 -0.1034 0.8540 -0.2428 -0.1188 0.0871 13 F :pz 0.0013 0.0040 0.0309 -0.0669 0.0071 -0.1029 0.0145 14 F :dxx -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022 15 F :dyy -0.0006 0.0002 -0.0009 0.0019 -0.0014 -0.0170 -0.0022 16 F :dzz -0.0006 0.0004 0.0082 -0.0158 0.0036 -0.0109 -0.0041 Orbital 8 9 10 11 12 13 14 1 B :s -0.2561 -0.0000 -0.4548 -0.2195 0.0836 0.3296 -0.0000 2 B :s -1.3265 0.0000 -2.2299 0.3758 1.8136 0.9408 -0.0000 3 B :s 1.4204 0.0000 1.0188 1.0625 0.2437 -0.2437 0.0000 4 B :pz -1.3661 0.0000 -1.7466 -0.4318 -0.7336 1.5099 -0.0000 5 B :pz 1.3528 -0.0000 0.7759 0.5000 0.1469 -0.1447 0.0000 6 B :dxx -0.1800 0.4992 0.3710 -0.5592 -0.4708 0.0288 0.0431 7 B :dyy -0.1800 -0.4992 0.3710 -0.5592 -0.4708 0.0288 -0.0431 8 B :dzz 0.2697 -0.0000 -0.5968 -0.2114 -1.1254 0.5138 -0.0000 9 F :s 0.0484 0.0000 0.0319 0.0896 0.0340 0.7410 -0.0000 10 F :s 0.2843 0.0000 0.4583 0.3808 0.2261 2.8974 -0.0000 11 F :s -0.5493 -0.0000 0.8887 -0.6065 0.6622 -5.1871 0.0000 12 F :pz -0.5699 -0.0000 0.1571 1.1118 -0.7032 -0.1349 -0.0000 13 F :pz 0.1152 0.0000 -1.4073 -1.6004 0.3003 1.1835 0.0000 14 F :dxx 0.0203 0.0111 0.0215 0.0264 -0.0026 0.1063 -0.5009 15 F :dyy 0.0203 -0.0111 0.0215 0.0264 -0.0026 0.1063 0.5009 16 F :dzz -0.0104 -0.0000 -0.0173 0.0171 0.0397 0.2402 0.0000 Orbital 15 1 B :s -0.3413 2 B :s -1.4910 3 B :s 0.8058 4 B :pz -1.2870 5 B :pz 0.5519 6 B :dxx 0.0918 7 B :dyy 0.0918 8 B :dzz -0.2596 9 F :s -0.2634 10 F :s -1.0410 11 F :s 1.9569 12 F :pz 0.1082 13 F :pz -0.8661 14 F :dxx -0.3022 15 F :dyy -0.3022 16 F :dzz 0.6013 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338 2 B :px 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713 3 B :dxz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095 4 F :px -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054 5 F :px -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068 6 F :dxz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1912 -0.6401 -1.6930 0.0297 0.2069 0.2338 2 B :py 0.0427 -0.4488 1.7700 0.1246 0.2097 -0.0713 3 B :dyz -0.0471 -0.0038 -0.0117 1.1060 0.4300 0.3095 4 F :py -0.9281 0.2990 0.0826 -0.3888 1.3073 0.1054 5 F :py -0.0085 0.1187 -0.0404 -0.1319 -1.9439 -0.3068 6 F :dyz 0.0165 0.0064 0.0191 -0.0282 -0.0455 1.0251 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9983 -0.0863 2 F :dxy -0.0222 1.0018 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:38:33 2019 Host name : nazare078.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 -26.3683 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7314 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3611653980667171 Iter. 1: Coupled cluster CC2 energy : -124.3607739107656869 Iter. 2: Coupled cluster CC2 energy : -124.3651079442555414 Iter. 3: Coupled cluster CC2 energy : -124.3669216806525668 Iter. 4: Coupled cluster CC2 energy : -124.3669574760139085 Iter. 5: Coupled cluster CC2 energy : -124.3669474354942821 Iter. 6: Coupled cluster CC2 energy : -124.3669504813901625 Iter. 7: Coupled cluster CC2 energy : -124.3669512957406198 Iter. 8: Coupled cluster CC2 energy : -124.3669508593471704 Iter. 9: Coupled cluster CC2 energy : -124.3669508431714519 Iter. 10: Coupled cluster CC2 energy : -124.3669508788850209 Iter. 11: Coupled cluster CC2 energy : -124.3669508745195316 CC2 energy converged to within 0.10D-07 is -124.366950874520 Final 2-norm of the CC vector function: 2.53725277D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total MP2 energy: -124.3611653981 Total CC2 energy: -124.3669508745 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3925148567 10.6808725749 2 0.4090559042 11.1309773717 3 0.4606193002 12.5340887529 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.974436017779169 @@ 1 2 -123.957894970349770 @@ 1 3 -123.906331574297582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7772 % Double Excitation Contribution : 3.2228 % ||T1||/||T2|| : 5.4799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.901802 | | 2 2 | 1 1 | 34 | | 0.263533 | | 3 3 | 1 1 | 39 | | 0.263533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.077986 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.040898 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.040898 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.057850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7840 % Double Excitation Contribution : 5.2160 % ||T1||/||T2|| : 4.2629 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 | 34 | | -0.673791 | | 3 3 | 1 1 | 39 | | 0.673791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | 0.049038 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | -0.049038 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.088589 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194714 Printed all double excitations greater than 0.045677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9387 % Double Excitation Contribution : 7.0613 % ||T1||/||T2|| : 3.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.331163 | | 2 2 | 1 1 | 34 | | 0.617118 | | 3 3 | 1 1 | 39 | | 0.617118 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.086626 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.144106 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.086626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192809 Printed all double excitations greater than 0.053146 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3421510753 9.3104043686 2 0.3844936944 10.4626056435 3 0.3978888069 10.8271051967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.024799799191499 @@ 1 2 -123.982457180159756 @@ 1 3 -123.969062067644003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4695 % Double Excitation Contribution (+/-): 0.1597 % / 0.3708 % ||T1||/||T2|| : 13.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.957136 | | 1 1 | 3 3 | 25 | | 0.232266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.026532 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.016155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2335 % Double Excitation Contribution (+/-): 0.9210 % / 0.8455 % ||T1||/||T2|| : 7.4572 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 | 34 | | 0.676643 | | 3 3 | 1 1 | 39 | | 0.676643 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.064292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0474 % Double Excitation Contribution (+/-): 0.5234 % / 1.4292 % ||T1||/||T2|| : 7.0861 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 | 34 | | 0.683645 | | 3 3 | 1 1 | 39 | | -0.683645 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.073524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027947 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417245753 6.5776602924 2 0.5218982998 14.2015751531 3 0.5464439664 14.8694967186 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.125226299185300 @@ 2 2 -123.845052574767223 @@ 2 3 -123.820506908132344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4440 % Double Excitation Contribution : 2.5560 % ||T1||/||T2|| : 6.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052874 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.034405 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.050646 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046450 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.036060 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.045333 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8993 % Double Excitation Contribution : 6.1007 % ||T1||/||T2|| : 3.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.885687 | | 2 1 | 2 3 | 12 | | -0.287192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.071836 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.087424 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.057140 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.096973 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.060021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.193803 Printed all double excitations greater than 0.049399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9428 % Double Excitation Contribution : 3.0572 % ||T1||/||T2|| : 5.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.285725 | | 2 1 | 2 3 | 12 | | 0.922060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.119015 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.037060 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.036411 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.036602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242321245 3.3805280707 2 0.4917229422 13.3804619051 3 0.5226131468 14.2210271317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.242718750030718 @@ 2 2 -123.875227932317870 @@ 2 3 -123.844337727684206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7232 % Double Excitation Contribution (+/-): 0.0610 % / 0.2158 % ||T1||/||T2|| : 18.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.960750 | | 2 1 | 2 3 | 12 | | 0.264887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0882 % Double Excitation Contribution (+/-): 0.6080 % / 1.3038 % ||T1||/||T2|| : 7.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.922208 | | 2 1 | 2 2 | 7 | | 0.220926 | | 2 1 | 2 3 | 12 | | 0.258158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033924 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042820 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047338 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.046210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5048 % Double Excitation Contribution (+/-): 0.0968 % / 0.3984 % ||T1||/||T2|| : 14.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.240315 | | 2 1 | 1 3 | 11 | | -0.250191 | | 2 1 | 2 3 | 12 | | 0.929754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.015158 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018129 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.019595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014074 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417245753 6.5776602924 2 0.5218982998 14.2015751531 3 0.5464439664 14.8694967186 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.125226299185300 @@ 3 2 -123.845052574767237 @@ 3 3 -123.820506908132344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4440 % Double Excitation Contribution : 2.5560 % ||T1||/||T2|| : 6.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.036060 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052874 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.034405 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.050646 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046450 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.045333 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8993 % Double Excitation Contribution : 6.1007 % ||T1||/||T2|| : 3.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.885687 | | 3 1 | 2 3 | 12 | | -0.287192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.071836 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.096973 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.057140 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.087424 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.060021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.193803 Printed all double excitations greater than 0.049399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9428 % Double Excitation Contribution : 3.0572 % ||T1||/||T2|| : 5.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.285725 | | 3 1 | 2 3 | 12 | | 0.922060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.037060 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.119015 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.036411 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.036602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242321245 3.3805280707 2 0.4917229422 13.3804619051 3 0.5226131468 14.2210271317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.242718750030704 @@ 3 2 -123.875227932317870 @@ 3 3 -123.844337727684220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7232 % Double Excitation Contribution (+/-): 0.0610 % / 0.2158 % ||T1||/||T2|| : 18.9805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.960750 | | 3 1 | 2 3 | 12 | | 0.264887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.017318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0882 % Double Excitation Contribution (+/-): 0.6080 % / 1.3038 % ||T1||/||T2|| : 7.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.922208 | | 3 1 | 2 2 | 7 | | 0.220926 | | 3 1 | 2 3 | 12 | | 0.258158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.033924 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046210 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.047338 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5048 % Double Excitation Contribution (+/-): 0.0968 % / 0.3984 % ||T1||/||T2|| : 14.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.240315 | | 3 1 | 1 3 | 11 | | -0.250191 | | 3 1 | 2 3 | 12 | | 0.929754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.015158 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018129 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.019595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4090564403 11.1309919616 2 0.4091974558 11.1348291885 3 0.7762032534 21.1215649545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.957894434182748 @@ 4 2 -123.957753418683879 @@ 4 3 -123.590747621076744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2028 % Double Excitation Contribution : 6.7972 % ||T1||/||T2|| : 3.7030 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 | 12 | | 0.668147 | | 3 2 | 1 1 | 7 | | 0.668147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.091615 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084075 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.084075 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.193083 Printed all double excitations greater than 0.052143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8620 % Double Excitation Contribution : 6.1380 % ||T1||/||T2|| : 3.9105 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 | 12 | | -0.670201 | | 3 2 | 1 1 | 7 | | 0.670201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.080502 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.080502 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.080502 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.080502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193765 Printed all double excitations greater than 0.049550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3940 % Double Excitation Contribution : 7.6060 % ||T1||/||T2|| : 3.4853 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 | 13 | | -0.665292 | | 3 2 | 2 1 | 8 | | -0.665292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.084978 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.055772 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.091828 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.055772 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.084978 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.091828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055158 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3978928036 10.8272139518 2 0.4077992090 11.0967809579 3 0.7770590594 21.1448526190 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.969058070969439 @@ 4 2 -123.959151665470984 @@ 4 3 -123.589891815125355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0475 % Double Excitation Contribution (+/-): 0.5234 % / 1.4291 % ||T1||/||T2|| : 7.0864 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 | 12 | | 0.683647 | | 3 2 | 1 1 | 7 | | 0.683647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038685 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.034834 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.034834 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.038685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8144 % Double Excitation Contribution (+/-): 0.5468 % / 1.6388 % ||T1||/||T2|| : 6.6898 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 | 12 | | 0.684267 | | 3 2 | 1 1 | 7 | | -0.684267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.044907 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.037169 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037169 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.044907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3555 % Double Excitation Contribution (+/-): 0.7533 % / 1.8912 % ||T1||/||T2|| : 6.0675 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 | 13 | | -0.682419 | | 3 2 | 2 1 | 8 | | -0.682419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.042488 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.034776 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.046005 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.034776 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.042488 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.046005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032524 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3669508745195316 Iter. 1: Coupled cluster CCSD energy : -124.3671846383542317 Iter. 2: Coupled cluster CCSD energy : -124.3755279676235972 Iter. 3: Coupled cluster CCSD energy : -124.3772266838314522 Iter. 4: Coupled cluster CCSD energy : -124.3769528895002310 Iter. 5: Coupled cluster CCSD energy : -124.3769508049490184 Iter. 6: Coupled cluster CCSD energy : -124.3769095085277172 Iter. 7: Coupled cluster CCSD energy : -124.3769050850198568 Iter. 8: Coupled cluster CCSD energy : -124.3769041415861665 Iter. 9: Coupled cluster CCSD energy : -124.3769043082398724 Iter. 10: Coupled cluster CCSD energy : -124.3769040804025536 Iter. 11: Coupled cluster CCSD energy : -124.3769040964392474 Iter. 12: Coupled cluster CCSD energy : -124.3769040875807406 CCSD energy converged to within 0.10D-07 is -124.376904087581 Final 2-norm of the CC vector function: 3.16684528D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3669508745 Total CCSD energy: -124.3769040876 +--------------------------------------------+ ! 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: 1937 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 0.3980665218 10.8319410650 2 0.4050796112 11.0227769373 3 0.4623786060 12.5819618994 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.978837565812015 @@ 1 2 -123.971824476332898 @@ 1 3 -123.914525481542725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7820 % Double Excitation Contribution : 5.2180 % ||T1||/||T2|| : 4.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.930886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055816 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.113803 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066019 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052206 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052206 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.049964 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.049964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4815 % Double Excitation Contribution : 19.5185 % ||T1||/||T2|| : 2.0306 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 | 34 | | -0.616181 | | 3 3 | 1 1 | 39 | | 0.616181 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.233677 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.129134 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.233677 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.129134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.179423 Printed all double excitations greater than 0.088360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8670 % Double Excitation Contribution : 65.1330 % ||T1||/||T2|| : 0.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.212487 | | 2 2 | 1 1 | 34 | | -0.380578 | | 3 3 | 1 1 | 39 | | 0.380578 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.486974 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.265250 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.486974 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.265250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.118097 Printed all double excitations greater than 0.161410 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3497579334 9.5173975068 2 0.3890297808 10.5860388341 3 0.4047343831 11.0133828014 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.027146154160874 @@ 1 2 -123.987874306795703 @@ 1 3 -123.972169704486660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0676 % Double Excitation Contribution (+/-): 0.1844 % / 0.7480 % ||T1||/||T2|| : 10.3079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.960150 | | 1 1 | 3 3 | 25 | | 0.230765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.037495 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.028434 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020072 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1312 % Double Excitation Contribution (+/-): 0.7629 % / 1.1059 % ||T1||/||T2|| : 7.2463 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 | 34 | | 0.677579 | | 3 3 | 1 1 | 39 | | 0.677579 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.028308 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.028308 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198122 Printed all double excitations greater than 0.027341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0126 % Double Excitation Contribution (+/-): 0.4992 % / 1.4882 % ||T1||/||T2|| : 7.0227 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 | 34 | | 0.682164 | | 3 3 | 1 1 | 39 | | -0.682164 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028529 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.028529 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.057714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2423467668 6.5945909832 2 0.5234089294 14.2426814768 3 0.5407463177 14.7144558100 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.134557320788858 @@ 2 2 -123.853495158180493 @@ 2 3 -123.836157769920661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9986 % Double Excitation Contribution : 5.0014 % ||T1||/||T2|| : 4.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.949154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.100114 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.090412 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064455 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.059897 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194934 Printed all double excitations greater than 0.044727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4248 % Double Excitation Contribution : 11.5752 % ||T1||/||T2|| : 2.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.680798 | | 2 1 | 2 3 | 12 | | -0.598403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.211465 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.133673 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.070826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.188069 Printed all double excitations greater than 0.068045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1888 % Double Excitation Contribution : 10.8112 % ||T1||/||T2|| : 2.8722 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 | 16 | | -0.196320 | | 2 1 | 1 2 | 6 | | 0.614337 | | 2 1 | 2 3 | 12 | | 0.676924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.121777 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.196044 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.073541 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.102377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.188880 Printed all double excitations greater than 0.065761 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1325312967 3.6063600333 2 0.4999861918 13.6053163640 3 0.5274810619 14.3534898397 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.244372790920167 @@ 2 2 -123.876917895809413 @@ 2 3 -123.849423025647937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.0633 % / 0.4255 % ||T1||/||T2|| : 14.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.959662 | | 2 1 | 2 3 | 12 | | 0.265242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021698 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024796 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020206 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7973 % Double Excitation Contribution (+/-): 0.5234 % / 1.6793 % ||T1||/||T2|| : 6.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.927527 | | 2 1 | 2 2 | 7 | | 0.231697 | | 2 1 | 2 3 | 12 | | 0.215757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034148 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.033867 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.030908 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035453 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.035376 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034601 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.031225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8548 % Double Excitation Contribution (+/-): 0.1069 % / 1.0383 % ||T1||/||T2|| : 9.2910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.205917 | | 2 1 | 1 3 | 11 | | -0.247848 | | 2 1 | 2 3 | 12 | | 0.935743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.030012 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.033379 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.030257 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023512 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.031252 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.033048 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.024551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021403 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2423467668 6.5945909832 2 0.5234089294 14.2426814768 3 0.5407463177 14.7144558100 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.134557320788858 @@ 3 2 -123.853495158180507 @@ 3 3 -123.836157769920661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9986 % Double Excitation Contribution : 5.0014 % ||T1||/||T2|| : 4.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.949154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.100114 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.090412 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064455 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.059897 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194934 Printed all double excitations greater than 0.044727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4248 % Double Excitation Contribution : 11.5752 % ||T1||/||T2|| : 2.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.680798 | | 3 1 | 2 3 | 12 | | -0.598403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.211465 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.070826 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.133673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.188069 Printed all double excitations greater than 0.068045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1888 % Double Excitation Contribution : 10.8112 % ||T1||/||T2|| : 2.8722 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 | 18 | | -0.196320 | | 3 1 | 1 2 | 6 | | 0.614337 | | 3 1 | 2 3 | 12 | | 0.676924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.121777 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.196044 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.073541 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.102377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.188880 Printed all double excitations greater than 0.065761 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1325312967 3.6063600333 2 0.4999861918 13.6053163640 3 0.5274810619 14.3534898397 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.244372790920167 @@ 3 2 -123.876917895809413 @@ 3 3 -123.849423025647951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.0633 % / 0.4255 % ||T1||/||T2|| : 14.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.959662 | | 3 1 | 2 3 | 12 | | 0.265242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021698 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024796 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020206 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7973 % Double Excitation Contribution (+/-): 0.5234 % / 1.6793 % ||T1||/||T2|| : 6.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.927527 | | 3 1 | 2 2 | 7 | | 0.231697 | | 3 1 | 2 3 | 12 | | 0.215757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034148 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035453 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.030908 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034601 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.033867 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.035376 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.031225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8548 % Double Excitation Contribution (+/-): 0.1069 % / 1.0383 % ||T1||/||T2|| : 9.2910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.205917 | | 3 1 | 1 3 | 11 | | -0.247848 | | 3 1 | 2 3 | 12 | | 0.935743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.030012 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.030257 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023512 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.033379 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.031252 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.033048 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.024551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021403 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.4050802056 11.0227931112 2 0.4178001112 11.3689193496 3 0.4623784257 12.5819569931 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.971823881952147 @@ 4 2 -123.959103976352409 @@ 4 3 -123.914525661844863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9064 % Double Excitation Contribution : 28.0936 % ||T1||/||T2|| : 1.5999 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 | 12 | | 0.582428 | | 3 2 | 1 1 | 7 | | 0.582428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.441757 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.122061 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.122061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.169595 Printed all double excitations greater than 0.106007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8233 % Double Excitation Contribution : 6.1767 % ||T1||/||T2|| : 3.8974 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 | 12 | | -0.668897 | | 3 2 | 1 1 | 7 | | 0.668897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066086 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.050339 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066086 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.066086 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.050339 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.066086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193725 Printed all double excitations greater than 0.049706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5804 % Double Excitation Contribution : 76.4196 % ||T1||/||T2|| : 0.5555 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 | 12 | | 0.312976 | | 3 2 | 1 1 | 7 | | 0.312976 | | 4 1 | 1 3 | 5 | | 0.174761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.801003 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.218152 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.218152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.097119 Printed all double excitations greater than 0.174837 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.3969488166 10.8015267598 2 0.4047325156 11.0133319837 3 0.4443942439 12.0925825122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.979955270995916 @@ 4 2 -123.972171572001102 @@ 4 3 -123.932509843652440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2902 % Double Excitation Contribution (+/-): 0.6925 % / 16.0173 % ||T1||/||T2|| : 2.2326 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 | 12 | | 0.630260 | | 3 2 | 1 1 | 7 | | -0.630260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.350922 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.100921 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.100921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.182527 Printed all double excitations greater than 0.081755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0125 % Double Excitation Contribution (+/-): 0.4992 % / 1.4883 % ||T1||/||T2|| : 7.0225 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 | 12 | | 0.682167 | | 3 2 | 1 1 | 7 | | 0.682167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031872 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.028531 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.028531 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7809 % Double Excitation Contribution (+/-): 0.7033 % / 28.5158 % ||T1||/||T2|| : 1.5564 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 | 12 | | 0.580932 | | 3 2 | 1 1 | 7 | | -0.580932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.478355 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.137138 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.137138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.168263 Printed all double excitations greater than 0.108109 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3769040875807406 Iter. 1: Coupled cluster CC3 energy : -124.3843041716919373 Iter. 2: Coupled cluster CC3 energy : -124.3838140463970632 Iter. 3: Coupled cluster CC3 energy : -124.3843229763461693 Iter. 4: Coupled cluster CC3 energy : -124.3844263267326369 Iter. 5: Coupled cluster CC3 energy : -124.3844285325961607 Iter. 6: Coupled cluster CC3 energy : -124.3844261028623777 Iter. 7: Coupled cluster CC3 energy : -124.3844263486876400 Iter. 8: Coupled cluster CC3 energy : -124.3844262238700509 Iter. 9: Coupled cluster CC3 energy : -124.3844262268331420 CC3 energy converged to within 0.10D-07 is -124.384426226833 Final 2-norm of the CC vector function: 1.14999801D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3769040876 Total CC3 energy: -124.3844262268 +--------------------------------------------+ ! 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: 1937 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= 0.462379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3895555127 10.6003447272 2 0.3949431241 10.7469490921 3 0.4400308459 11.9738484120 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.994870714133498 @@ 1 2 -123.989483102693285 @@ 1 3 -123.944395380934182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3250 % Double Excitation Contribution : 6.6750 % ||T1||/||T2|| : 3.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.927654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059975 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116128 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066983 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.068415 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.068415 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063386 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3042 % Double Excitation Contribution : 36.6958 % ||T1||/||T2|| : 1.3134 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 | 34 | | -0.541125 | | 3 3 | 1 1 | 39 | | 0.541125 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.344141 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.183220 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.344141 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.183220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.159128 Printed all double excitations greater than 0.121154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8513 % Double Excitation Contribution : 45.1487 % ||T1||/||T2|| : 1.1022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.150986 | | 2 2 | 1 1 | 34 | | -0.499750 | | 3 3 | 1 1 | 39 | | 0.499750 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.386330 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.202089 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.386330 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.202089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.148123 Printed all double excitations greater than 0.134386 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= 0.440031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389682 10.603785 2 0.395102 10.751262 3 0.440202 11.978516 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= 0.440202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389681 10.603764 2 0.395101 10.751242 3 0.440201 11.978488 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.944224871062815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3379 % Double Excitation Contribution : 6.6621 % ||T1||/||T2|| : 3.7430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.927670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059951 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116101 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.066986 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.068272 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.068272 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063356 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4976 % Double Excitation Contribution : 36.5024 % ||T1||/||T2|| : 1.3189 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 | 34 | | -0.542013 | | 3 3 | 1 1 | 39 | | 0.542013 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.343068 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.182735 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.343068 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.182735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.159371 Printed all double excitations greater than 0.120834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6934 % Double Excitation Contribution : 45.3066 % ||T1||/||T2|| : 1.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.151515 | | 2 2 | 1 1 | 34 | | -0.498935 | | 3 3 | 1 1 | 39 | | 0.498935 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.387318 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.202712 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.387318 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.202712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.147910 Printed all double excitations greater than 0.134620 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= 0.395101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389936 10.610710 2 0.395407 10.759564 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= 0.395407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389935 10.610675 2 0.395406 10.759541 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.989020374871458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3688 % Double Excitation Contribution : 6.6312 % ||T1||/||T2|| : 3.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.927766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059912 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116105 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.067011 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067839 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067839 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063245 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8729 % Double Excitation Contribution : 36.1271 % ||T1||/||T2|| : 1.3297 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 | 34 | | -0.543744 | | 3 3 | 1 1 | 39 | | 0.543744 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.341015 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.181788 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.341015 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.181788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.159841 Printed all double excitations greater than 0.120212 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389962 10.611419 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.994463754684602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3709 % Double Excitation Contribution : 6.6291 % ||T1||/||T2|| : 3.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.927769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059907 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116098 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.067011 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067826 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.067826 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.063239 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051494 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.404734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426244278 9.3232849450 2 0.3898397175 10.6080783334 3 0.4040322154 10.9942758472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.041801799017819 @@ 1 2 -123.994586509325842 @@ 1 3 -123.980394011404556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7963 % Double Excitation Contribution (+/-): 0.2454 % / 0.9582 % ||T1||/||T2|| : 9.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962666 | | 1 1 | 3 3 | 25 | | 0.225847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022905 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027110 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022905 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027110 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024661 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1789 % Double Excitation Contribution (+/-): 1.3527 % / 1.4684 % ||T1||/||T2|| : 5.8692 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 | 34 | | 0.674472 | | 3 3 | 1 1 | 39 | | 0.674472 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034382 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037235 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034382 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037235 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.074054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.033592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9538 % Double Excitation Contribution (+/-): 0.7129 % / 2.3334 % ||T1||/||T2|| : 5.6416 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 | 34 | | 0.677355 | | 3 3 | 1 1 | 39 | | -0.677355 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036337 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035630 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036337 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035630 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034907 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= 0.404032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342627 9.323350 2 0.389836 10.607984 3 0.404029 10.994184 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.980397383007073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7963 % Double Excitation Contribution (+/-): 0.2454 % / 0.9582 % ||T1||/||T2|| : 9.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962666 | | 1 1 | 3 3 | 25 | | 0.225847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022905 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027110 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022905 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027110 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024661 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1789 % Double Excitation Contribution (+/-): 1.3527 % / 1.4684 % ||T1||/||T2|| : 5.8692 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 | 34 | | 0.674472 | | 3 3 | 1 1 | 39 | | 0.674472 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034382 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037235 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034382 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037235 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.074054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.033592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9538 % Double Excitation Contribution (+/-): 0.7129 % / 2.3334 % ||T1||/||T2|| : 5.6416 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 | 34 | | 0.677355 | | 3 3 | 1 1 | 39 | | -0.677355 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036337 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035630 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.036337 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035630 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034907 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= 0.389836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342675 9.324652 2 0.389847 10.608269 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.994579518060945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7964 % Double Excitation Contribution (+/-): 0.2455 % / 0.9582 % ||T1||/||T2|| : 9.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962659 | | 1 1 | 3 3 | 25 | | 0.225846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038268 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029086 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022906 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027108 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022906 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027108 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024660 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1866 % Double Excitation Contribution (+/-): 1.3471 % / 1.4663 % ||T1||/||T2|| : 5.8774 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 | 34 | | 0.674496 | | 3 3 | 1 1 | 39 | | 0.674496 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.034326 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037183 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.034326 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037183 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.073814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033546 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342908 9.331008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342907 9.330988 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.041518728269537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8039 % Double Excitation Contribution (+/-): 0.2433 % / 0.9528 % ||T1||/||T2|| : 9.0886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962656 | | 1 1 | 3 3 | 25 | | 0.225975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.038255 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.029080 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.022761 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026931 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.022761 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026931 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024545 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021874 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.540746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2395902458 6.5195822327 2 0.5109793581 13.9044556372 3 0.5365919832 14.6014106180 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.144835980987509 @@ 2 2 -123.873446868710928 @@ 2 3 -123.847834243662689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3712 % Double Excitation Contribution : 5.6288 % ||T1||/||T2|| : 4.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094094 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064522 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060106 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9032 % Double Excitation Contribution : 23.0968 % ||T1||/||T2|| : 1.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.707546 | | 2 1 | 2 3 | 12 | | -0.466677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172075 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283438 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.158163 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.151707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175389 Printed all double excitations greater than 0.096118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5667 % Double Excitation Contribution : 15.4333 % ||T1||/||T2|| : 2.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.442346 | | 2 1 | 2 3 | 12 | | 0.778737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252694 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104399 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.122549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183920 Printed all double excitations greater than 0.078571 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= 0.536592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239601 6.519878 2 0.511020 13.905574 3 0.536605 14.601757 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.847821531517198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3714 % Double Excitation Contribution : 5.6286 % ||T1||/||T2|| : 4.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094093 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064522 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060106 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9189 % Double Excitation Contribution : 23.0811 % ||T1||/||T2|| : 1.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.707426 | | 2 1 | 2 3 | 12 | | -0.467011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172173 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.283314 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.158078 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.151655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175407 Printed all double excitations greater than 0.096086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5676 % Double Excitation Contribution : 15.4324 % ||T1||/||T2|| : 2.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.442708 | | 2 1 | 2 3 | 12 | | 0.778529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252608 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104496 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.122537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183921 Printed all double excitations greater than 0.078568 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= 0.511020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239677 6.521938 2 0.511252 13.911864 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= 0.511252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239676 6.521921 2 0.511250 13.911812 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.873176528892145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3798 % Double Excitation Contribution : 5.6202 % ||T1||/||T2|| : 4.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107056 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094071 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064519 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060096 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194299 Printed all double excitations greater than 0.047414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1853 % Double Excitation Contribution : 22.8147 % ||T1||/||T2|| : 1.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.708210 | | 2 1 | 2 3 | 12 | | -0.468323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172770 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.280727 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.156394 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175710 Printed all double excitations greater than 0.095529 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240370 6.540794 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240368 6.540757 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.144057839051641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4485 % Double Excitation Contribution : 5.5515 % ||T1||/||T2|| : 4.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.106448 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093861 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064514 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.060036 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047123 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.527481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1320263484 3.5926196919 2 0.4903546873 13.3432297939 3 0.5149625232 14.0128430727 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.252399878441750 @@ 2 2 -123.894071539582313 @@ 2 3 -123.869463703627147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4044 % Double Excitation Contribution (+/-): 0.0806 % / 0.5150 % ||T1||/||T2|| : 12.9188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961005 | | 2 1 | 2 3 | 12 | | 0.258744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024415 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025711 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021572 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015544 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8867 % Double Excitation Contribution (+/-): 3.2687 % / 9.8446 % ||T1||/||T2|| : 2.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.896105 | | 2 1 | 2 2 | 7 | | 0.226278 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.151400 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163882 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.205375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186426 Printed all double excitations greater than 0.072425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4505 % Double Excitation Contribution (+/-): 6.0983 % / 17.4512 % ||T1||/||T2|| : 1.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.453562 | | 2 1 | 2 3 | 12 | | 0.711017 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.103173 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.221901 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.177220 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.308228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.174872 Printed all double excitations greater than 0.097056 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= 0.514963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132046 3.593141 2 0.490546 13.348426 3 0.515239 14.020372 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= 0.515239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132045 3.593131 2 0.490545 13.348398 3 0.515236 14.020273 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.869190652625235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.0806 % / 0.5147 % ||T1||/||T2|| : 12.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.960997 | | 2 1 | 2 3 | 12 | | 0.258777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024418 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025712 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021575 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015522 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2125 % Double Excitation Contribution (+/-): 3.1811 % / 9.6063 % ||T1||/||T2|| : 2.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.897684 | | 2 1 | 2 2 | 7 | | 0.226719 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.148790 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.161611 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.202060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186775 Printed all double excitations greater than 0.071519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7818 % Double Excitation Contribution (+/-): 6.0150 % / 17.2032 % ||T1||/||T2|| : 1.8185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.438712 | | 2 1 | 2 3 | 12 | | 0.723054 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.101190 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.220513 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.177348 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.305981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.175250 Printed all double excitations greater than 0.096371 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= 0.490545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132090 3.594350 2 0.490897 13.357997 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= 0.490897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132090 3.594339 2 0.490897 13.357999 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 -123.893528782562043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4060 % Double Excitation Contribution (+/-): 0.0803 % / 0.5137 % ||T1||/||T2|| : 12.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.960984 | | 2 1 | 2 3 | 12 | | 0.258844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024399 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025706 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021566 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015465 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8164 % Double Excitation Contribution (+/-): 3.0207 % / 9.1629 % ||T1||/||T2|| : 2.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.900549 | | 2 1 | 2 2 | 7 | | 0.227523 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.143891 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157215 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.195779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.187421 Printed all double excitations greater than 0.069810 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132604 3.608327 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132603 3.608315 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 -124.251823076638260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4197 % Double Excitation Contribution (+/-): 0.0780 % / 0.5023 % ||T1||/||T2|| : 13.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.960781 | | 2 1 | 2 3 | 12 | | 0.259794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024194 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025628 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021465 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.540746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2395902458 6.5195822327 2 0.5109793581 13.9044556372 3 0.5365919832 14.6014106180 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.144835980987509 @@ 3 2 -123.873446868710943 @@ 3 3 -123.847834243662703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3712 % Double Excitation Contribution : 5.6288 % ||T1||/||T2|| : 4.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094094 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064522 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060106 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9032 % Double Excitation Contribution : 23.0968 % ||T1||/||T2|| : 1.8247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.707546 | | 3 1 | 2 3 | 12 | | -0.466677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172075 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158163 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.283438 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.151707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175389 Printed all double excitations greater than 0.096118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5667 % Double Excitation Contribution : 15.4333 % ||T1||/||T2|| : 2.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.442346 | | 3 1 | 2 3 | 12 | | 0.778737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252694 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104399 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.122549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183920 Printed all double excitations greater than 0.078571 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= 0.536592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239601 6.519878 2 0.511020 13.905574 3 0.536605 14.601757 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.847821531517198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3714 % Double Excitation Contribution : 5.6286 % ||T1||/||T2|| : 4.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107130 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094093 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064522 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060106 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194290 Printed all double excitations greater than 0.047450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9189 % Double Excitation Contribution : 23.0811 % ||T1||/||T2|| : 1.8255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.707426 | | 3 1 | 2 3 | 12 | | -0.467011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172173 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158078 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.283314 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.151655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175407 Printed all double excitations greater than 0.096086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5676 % Double Excitation Contribution : 15.4324 % ||T1||/||T2|| : 2.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.442708 | | 3 1 | 2 3 | 12 | | 0.778529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.144812 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.252608 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.104496 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.122537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.183921 Printed all double excitations greater than 0.078568 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= 0.511020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239677 6.521938 2 0.511252 13.911864 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= 0.511252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239676 6.521921 2 0.511250 13.911812 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.873176528892159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3798 % Double Excitation Contribution : 5.6202 % ||T1||/||T2|| : 4.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.107056 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094071 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064519 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060096 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194299 Printed all double excitations greater than 0.047414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1853 % Double Excitation Contribution : 22.8147 % ||T1||/||T2|| : 1.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.708210 | | 3 1 | 2 3 | 12 | | -0.468323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.172770 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156394 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.280727 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.175710 Printed all double excitations greater than 0.095529 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240370 6.540794 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240368 6.540757 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.144057839051641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4485 % Double Excitation Contribution : 5.5515 % ||T1||/||T2|| : 4.1247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.106448 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093861 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064514 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.060036 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047123 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.527481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1320263484 3.5926196919 2 0.4903546873 13.3432297939 3 0.5149625232 14.0128430727 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.252399878441750 @@ 3 2 -123.894071539582313 @@ 3 3 -123.869463703627147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4044 % Double Excitation Contribution (+/-): 0.0806 % / 0.5150 % ||T1||/||T2|| : 12.9188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961005 | | 3 1 | 2 3 | 12 | | 0.258744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024415 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025711 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021572 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015544 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8867 % Double Excitation Contribution (+/-): 3.2687 % / 9.8446 % ||T1||/||T2|| : 2.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.896105 | | 3 1 | 2 2 | 7 | | 0.226278 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163882 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.151400 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.205375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186426 Printed all double excitations greater than 0.072425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4505 % Double Excitation Contribution (+/-): 6.0983 % / 17.4512 % ||T1||/||T2|| : 1.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.453562 | | 3 1 | 2 3 | 12 | | 0.711017 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.177220 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.103173 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.221901 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.308228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.174872 Printed all double excitations greater than 0.097056 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= 0.514963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132046 3.593141 2 0.490546 13.348426 3 0.515239 14.020372 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= 0.515239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132045 3.593131 2 0.490545 13.348398 3 0.515236 14.020273 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.869190652625235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.0806 % / 0.5147 % ||T1||/||T2|| : 12.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.960997 | | 3 1 | 2 3 | 12 | | 0.258777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024418 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025712 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021575 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015522 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2125 % Double Excitation Contribution (+/-): 3.1811 % / 9.6063 % ||T1||/||T2|| : 2.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.897684 | | 3 1 | 2 2 | 7 | | 0.226719 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.161611 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.148790 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.202060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186775 Printed all double excitations greater than 0.071519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7818 % Double Excitation Contribution (+/-): 6.0150 % / 17.2032 % ||T1||/||T2|| : 1.8185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.438712 | | 3 1 | 2 3 | 12 | | 0.723054 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.177348 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.101190 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.220513 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.305981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.175250 Printed all double excitations greater than 0.096371 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= 0.490545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132090 3.594350 2 0.490897 13.357997 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= 0.490897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132090 3.594339 2 0.490897 13.357999 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 -123.893528782562043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4060 % Double Excitation Contribution (+/-): 0.0803 % / 0.5137 % ||T1||/||T2|| : 12.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.960984 | | 3 1 | 2 3 | 12 | | 0.258844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024399 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025706 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021566 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015465 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8164 % Double Excitation Contribution (+/-): 3.0207 % / 9.1629 % ||T1||/||T2|| : 2.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.900549 | | 3 1 | 2 2 | 7 | | 0.227523 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157215 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.143891 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.195779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.187421 Printed all double excitations greater than 0.069810 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132604 3.608327 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132603 3.608315 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 -124.251823076638260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4197 % Double Excitation Contribution (+/-): 0.0780 % / 0.5023 % ||T1||/||T2|| : 13.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.960781 | | 3 1 | 2 3 | 12 | | 0.259794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024194 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.025628 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021465 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.462378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3949435990 10.7469620141 2 0.4151643821 11.2971975128 3 0.4400313500 11.9738621282 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.989482627818305 @@ 4 2 -123.969261844689640 @@ 4 3 -123.944394876872380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5603 % Double Excitation Contribution : 49.4397 % ||T1||/||T2|| : 1.0113 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 | 12 | | 0.483600 | | 3 2 | 1 1 | 7 | | 0.483600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.615102 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163739 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.142211 Printed all double excitations greater than 0.140627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4018 % Double Excitation Contribution : 9.5982 % ||T1||/||T2|| : 3.0690 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 | 12 | | -0.655344 | | 3 2 | 1 1 | 7 | | 0.655344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094499 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068544 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094499 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094499 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068544 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.8456 % Double Excitation Contribution : 58.1544 % ||T1||/||T2|| : 0.8483 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 | 12 | | 0.436500 | | 3 2 | 1 1 | 7 | | 0.436500 | | 4 1 | 1 3 | 5 | | 0.131878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.674876 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.176514 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.176514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.129376 Printed all double excitations greater than 0.152518 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= 0.440031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395100 10.751220 2 0.415221 11.298730 3 0.440201 11.978486 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= 0.440201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395099 10.751190 2 0.415220 11.298720 3 0.440200 11.978451 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.944226243549593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7751 % Double Excitation Contribution : 49.2249 % ||T1||/||T2|| : 1.0156 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 | 12 | | 0.484682 | | 3 2 | 1 1 | 7 | | 0.484682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.613574 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163410 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.142513 Printed all double excitations greater than 0.140321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4432 % Double Excitation Contribution : 9.5568 % ||T1||/||T2|| : 3.0763 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 | 12 | | -0.655503 | | 3 2 | 1 1 | 7 | | 0.655503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094144 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068405 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094144 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094144 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068405 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6800 % Double Excitation Contribution : 58.3200 % ||T1||/||T2|| : 0.8454 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 | 12 | | 0.435552 | | 3 2 | 1 1 | 7 | | 0.435552 | | 4 1 | 1 3 | 5 | | 0.132269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.676239 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.176964 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.176964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.129120 Printed all double excitations greater than 0.152735 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= 0.415220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395273 10.755917 2 0.415289 11.300598 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.969136863722113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0056 % Double Excitation Contribution : 48.9944 % ||T1||/||T2|| : 1.0203 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 | 12 | | 0.485847 | | 3 2 | 1 1 | 7 | | 0.485847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.611960 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.163050 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.163050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.142836 Printed all double excitations greater than 0.139992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4922 % Double Excitation Contribution : 9.5078 % ||T1||/||T2|| : 3.0851 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 | 12 | | -0.655699 | | 3 2 | 1 1 | 7 | | 0.655699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.093763 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.068145 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.093763 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.093763 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.068145 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.093763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.190255 Printed all double excitations greater than 0.061669 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395407 10.759577 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.395407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395406 10.759555 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.989019853204638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1929 % Double Excitation Contribution : 48.8071 % ||T1||/||T2|| : 1.0241 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 | 12 | | 0.486790 | | 3 2 | 1 1 | 7 | | 0.486790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.610633 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.162756 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.162756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.143098 Printed all double excitations greater than 0.139724 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.444394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3784336944 10.2977046565 2 0.4039678588 10.9925246153 3 0.4260297061 11.5928580189 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.005992532425580 @@ 4 2 -123.980458367995098 @@ 4 3 -123.958396520684644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2343 % Double Excitation Contribution (+/-): 1.6124 % / 43.1533 % ||T1||/||T2|| : 1.1108 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 | 12 | | 0.512645 | | 3 2 | 1 1 | 7 | | -0.512645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.592567 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.166071 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.166071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.148640 Printed all double excitations greater than 0.133814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9296 % Double Excitation Contribution (+/-): 0.7170 % / 2.3534 % ||T1||/||T2|| : 5.6187 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 | 12 | | 0.677251 | | 3 2 | 1 1 | 7 | | 0.677251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046582 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036488 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035818 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040055 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040055 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036488 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035818 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5690 % Double Excitation Contribution (+/-): 0.8711 % / 10.5599 % ||T1||/||T2|| : 2.7835 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 | 12 | | 0.648585 | | 3 2 | 1 1 | 7 | | -0.648585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.253569 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.070600 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.070600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.188222 Printed all double excitations greater than 0.067619 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= 0.426030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378631 10.303063 2 0.403993 10.993199 3 0.426133 11.595667 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= 0.426133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378630 10.303038 2 0.403993 10.993213 3 0.426133 11.595666 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.958293334983722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4732 % Double Excitation Contribution (+/-): 1.6024 % / 42.9244 % ||T1||/||T2|| : 1.1162 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 | 12 | | 0.513753 | | 3 2 | 1 1 | 7 | | -0.513753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.590954 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.165674 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.165674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.148961 Printed all double excitations greater than 0.133457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9404 % Double Excitation Contribution (+/-): 0.7149 % / 2.3446 % ||T1||/||T2|| : 5.6289 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 | 12 | | 0.677295 | | 3 2 | 1 1 | 7 | | 0.677295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046422 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036415 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035759 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039904 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039904 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036415 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035759 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5172 % Double Excitation Contribution (+/-): 0.8693 % / 10.6135 % ||T1||/||T2|| : 2.7764 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 | 12 | | 0.648403 | | 3 2 | 1 1 | 7 | | -0.648403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.254663 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.070943 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.070943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.188167 Printed all double excitations greater than 0.067773 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= 0.403993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378861 10.309342 2 0.404027 10.994130 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.980399371223328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7539 % Double Excitation Contribution (+/-): 1.5892 % / 42.6569 % ||T1||/||T2|| : 1.1225 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 | 12 | | 0.515054 | | 3 2 | 1 1 | 7 | | -0.515054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.589085 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.165195 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.165195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.149337 Printed all double excitations greater than 0.133035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9535 % Double Excitation Contribution (+/-): 0.7126 % / 2.3339 % ||T1||/||T2|| : 5.6413 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 | 12 | | 0.677350 | | 3 2 | 1 1 | 7 | | 0.677350 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046238 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.036331 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.035672 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039719 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039719 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.036331 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.035672 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034908 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379121 10.316394 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379120 10.316376 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.005306372557399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0696 % Double Excitation Contribution (+/-): 1.5756 % / 42.3548 % ||T1||/||T2|| : 1.1297 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 | 12 | | 0.516515 | | 3 2 | 1 1 | 7 | | -0.516515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.586956 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.164653 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.164653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.149759 Printed all double excitations greater than 0.132560 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1060588882 Total MP2 energy: -124.3611653981 Total CC2 energy: -124.3669508745 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3925149 | 10.68087 | 86147.053 | 96.78 | | ^1A1 | 2 | 0.4090559 | 11.13098 | 89777.393 | 94.78 | | ^1A1 | 3 | 0.4606193 | 12.53409 | 101094.250 | 92.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3421511 | 9.31040 | 75093.480 | 99.47 | | ^3A1 | 2 | 0.3844937 | 10.46261 | 84386.611 | 98.23 | | ^3A1 | 3 | 0.3978888 | 10.82711 | 87326.498 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2417246 | 6.57766 | 53052.412 | 97.44 | | ^1B1 | 2 | 0.5218983 | 14.20158 | 114543.436 | 93.90 | | ^1B1 | 3 | 0.5464440 | 14.86950 | 119930.587 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1242321 | 3.38053 | 27265.799 | 99.72 | | ^3B1 | 2 | 0.4917229 | 13.38046 | 107920.710 | 98.09 | | ^3B1 | 3 | 0.5226131 | 14.22103 | 114700.327 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2417246 | 6.57766 | 53052.412 | 97.44 | | ^1B2 | 2 | 0.5218983 | 14.20158 | 114543.436 | 93.90 | | ^1B2 | 3 | 0.5464440 | 14.86950 | 119930.587 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1242321 | 3.38053 | 27265.799 | 99.72 | | ^3B2 | 2 | 0.4917229 | 13.38046 | 107920.710 | 98.09 | | ^3B2 | 3 | 0.5226131 | 14.22103 | 114700.327 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4090564 | 11.13099 | 89777.511 | 93.20 | | ^1A2 | 2 | 0.4091975 | 11.13483 | 89808.460 | 93.86 | | ^1A2 | 3 | 0.7762033 | 21.12156 | 170356.921 | 92.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3978928 | 10.82721 | 87327.376 | 98.05 | | ^3A2 | 2 | 0.4077992 | 11.09678 | 89501.580 | 97.81 | | ^3A2 | 3 | 0.7770591 | 21.14485 | 170544.749 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9744360178 2 ^1A1 -123.9578949703 3 ^1A1 -123.9063315743 1 ^3A1 -124.0247997992 2 ^3A1 -123.9824571802 3 ^3A1 -123.9690620676 1 ^1B1 -124.1252262992 2 ^1B1 -123.8450525748 3 ^1B1 -123.8205069081 1 ^3B1 -124.2427187500 2 ^3B1 -123.8752279323 3 ^3B1 -123.8443377277 1 ^1B2 -124.1252262992 2 ^1B2 -123.8450525748 3 ^1B2 -123.8205069081 1 ^3B2 -124.2427187500 2 ^3B2 -123.8752279323 3 ^3B2 -123.8443377277 1 ^1A2 -123.9578944342 2 ^1A2 -123.9577534187 3 ^1A2 -123.5907476211 1 ^3A2 -123.9690580710 2 ^3A2 -123.9591516655 3 ^3A2 -123.5898918151 Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3669508745 Total CCSD energy: -124.3769040876 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3980665 | 10.83194 | 87365.502 | 94.78 | | ^1A1 | 2 | 0.4050796 | 11.02278 | 88904.698 | 80.48 | | ^1A1 | 3 | 0.4623786 | 12.58196 | 101480.373 | 34.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3497579 | 9.51740 | 76762.993 | 99.07 | | ^3A1 | 2 | 0.3890298 | 10.58604 | 85382.167 | 98.13 | | ^3A1 | 3 | 0.4047344 | 11.01338 | 88828.929 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2423468 | 6.59459 | 53188.967 | 95.00 | | ^1B1 | 2 | 0.5234089 | 14.24268 | 114874.981 | 88.42 | | ^1B1 | 3 | 0.5407463 | 14.71446 | 118680.098 | 89.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1325313 | 3.60636 | 29087.257 | 99.51 | | ^3B1 | 2 | 0.4999862 | 13.60532 | 109734.284 | 97.80 | | ^3B1 | 3 | 0.5274811 | 14.35349 | 115768.711 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2423468 | 6.59459 | 53188.967 | 95.00 | | ^1B2 | 2 | 0.5234089 | 14.24268 | 114874.981 | 88.42 | | ^1B2 | 3 | 0.5407463 | 14.71446 | 118680.098 | 89.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1325313 | 3.60636 | 29087.257 | 99.51 | | ^3B2 | 2 | 0.4999862 | 13.60532 | 109734.284 | 97.80 | | ^3B2 | 3 | 0.5274811 | 14.35349 | 115768.711 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4050802 | 11.02279 | 88904.828 | 71.91 | | ^1A2 | 2 | 0.4178001 | 11.36892 | 91696.525 | 93.82 | | ^1A2 | 3 | 0.4623784 | 12.58196 | 101480.334 | 23.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3969488 | 10.80153 | 87120.194 | 83.29 | | ^3A2 | 2 | 0.4047325 | 11.01333 | 88828.519 | 98.01 | | ^3A2 | 3 | 0.4443942 | 12.09258 | 97533.262 | 70.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9788375658 2 ^1A1 -123.9718244763 3 ^1A1 -123.9145254815 1 ^3A1 -124.0271461542 2 ^3A1 -123.9878743068 3 ^3A1 -123.9721697045 1 ^1B1 -124.1345573208 2 ^1B1 -123.8534951582 3 ^1B1 -123.8361577699 1 ^3B1 -124.2443727909 2 ^3B1 -123.8769178958 3 ^3B1 -123.8494230256 1 ^1B2 -124.1345573208 2 ^1B2 -123.8534951582 3 ^1B2 -123.8361577699 1 ^3B2 -124.2443727909 2 ^3B2 -123.8769178958 3 ^3B2 -123.8494230256 1 ^1A2 -123.9718238820 2 ^1A2 -123.9591039764 3 ^1A2 -123.9145256618 1 ^3A2 -123.9799552710 2 ^3A2 -123.9721715720 3 ^3A2 -123.9325098437 Total SCF energy: -124.1060588882 Total RSTAR energy: -124.3769040876 Total CC3 energy: -124.3844262268 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3899625 | 10.61142 | 85586.869 | 93.37 | | ^1A1 | 2 | 0.3954059 | 10.75954 | 86781.553 | 63.87 | | ^1A1 | 3 | 0.4402014 | 11.97849 | 96613.029 | 54.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3429075 | 9.33099 | 75259.496 | 98.80 | | ^3A1 | 2 | 0.3898467 | 10.60827 | 85561.462 | 97.19 | | ^3A1 | 3 | 0.4040288 | 10.99418 | 88674.081 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2403684 | 6.54076 | 52754.763 | 94.45 | | ^1B1 | 2 | 0.5112497 | 13.91181 | 112206.338 | 77.19 | | ^1B1 | 3 | 0.5366047 | 14.60176 | 117771.117 | 84.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1326032 | 3.60832 | 29103.027 | 99.42 | | ^3B1 | 2 | 0.4908974 | 13.35800 | 107739.535 | 87.82 | | ^3B1 | 3 | 0.5152356 | 14.02027 | 113081.137 | 76.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2403684 | 6.54076 | 52754.763 | 94.45 | | ^1B2 | 2 | 0.5112497 | 13.91181 | 112206.338 | 77.19 | | ^1B2 | 3 | 0.5366047 | 14.60176 | 117771.117 | 84.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1326032 | 3.60832 | 29103.027 | 99.42 | | ^3B2 | 2 | 0.4908974 | 13.35800 | 107739.535 | 87.82 | | ^3B2 | 3 | 0.5152356 | 14.02027 | 113081.137 | 76.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3954064 | 10.75955 | 86781.667 | 51.19 | | ^1A2 | 2 | 0.4152894 | 11.30060 | 91145.479 | 90.49 | | ^1A2 | 3 | 0.4402000 | 11.97845 | 96612.728 | 41.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3791199 | 10.31638 | 83207.189 | 56.07 | | ^3A2 | 2 | 0.4040269 | 10.99413 | 88673.644 | 96.95 | | ^3A2 | 3 | 0.4261329 | 11.59567 | 93525.358 | 88.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9944637547 2 ^1A1 -123.9890203749 3 ^1A1 -123.9442248711 1 ^3A1 -124.0415187283 2 ^3A1 -123.9945795181 3 ^3A1 -123.9803973830 1 ^1B1 -124.1440578391 2 ^1B1 -123.8731765289 3 ^1B1 -123.8478215315 1 ^3B1 -124.2518230766 2 ^3B1 -123.8935287826 3 ^3B1 -123.8691906526 1 ^1B2 -124.1440578391 2 ^1B2 -123.8731765289 3 ^1B2 -123.8478215315 1 ^3B2 -124.2518230766 2 ^3B2 -123.8935287826 3 ^3B2 -123.8691906526 1 ^1A2 -123.9890198532 2 ^1A2 -123.9691368637 3 ^1A2 -123.9442262435 1 ^3A2 -124.0053063726 2 ^3A2 -123.9803993712 3 ^3A2 -123.9582933350 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 984.318 146.311 Date and time (Linux) : Wed Oct 9 15:40:59 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 24 seconds Total wall time used in DALTON: 2 minutes 26 seconds Date and time (Linux) : Wed Oct 9 15:40:59 2019 Host name : nazare078.cluster