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|
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON (Release Dalton2013 patch 0)
----------------------------------------------------------------------------
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. Aagren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2013. (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release DALTON2013.1 (2013), 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, KTH Stockholm, Sweden (DALTON installation and execution frameworks)
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)
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 (PE-MP2/SOPPA, TDA)
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)
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)
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)
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, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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 response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding, PE library, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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 (QM/MM, PE-CC)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu May 21 04:18:34 2015
Host name : wn709
* Work memory size : 207360000 = 1.545 gigabytes.
* Directories for basis set searches:
1) /home/langner
2) /usr/local/dalton/intel-13.1/2013/dalton/basis
Compilation information
-----------------------
Who compiled | root
Host | supernova.services.kdm.wcss.pl
System | Linux-2.6.18-348.3.1.el5
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | ON
Fortran compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpif90
C compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpicc
C++ compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpicxx
C++ compiler version | unknown
Static linking | OFF
Last Git revision | 653a3c9fdcde6b463c7e208ddf10abd66f7c54f6
Configuration time | 2014-01-15 11:00:36.908921
* Sequential calculation using 1 CPU
Content of the .dal input file
----------------------------------
BASIS
STO-3G
divinylbenzene
Generated by Open Babel
AtomTypes=6 Angstrom
Charge=6.0 Atoms=6
C -1.4152533224 0.2302217854 0.00
C 1.4152533224 -0.2302217854 0.00
C -0.4951331558 1.3144608674 0.00
C 0.4951331558 -1.3144608674 0.00
C 0.8894090436 1.0909493743 0.00
C -0.8894090436 -1.0909493743 0.00
Charge=1.0 Atoms=4
H -0.8795511985 2.3437343748 0.00
H 0.8795511985 -2.3437343748 0.00
H 1.5779041557 1.9450061275 0.00
H -1.5779041557 -1.9450061275 0.00
Charge=6.0 Atoms=2
C 2.8845844962 -0.5210893778 0.00
C -2.8845844962 0.5210893778 0.00
Charge=1.0 Atoms=2
H 3.1403356810 -1.5919605685 0.00
H -3.1403356810 1.5919605685 0.00
Charge=6.0 Atoms=2
C 3.8800428103 0.3822535424 0.00
C -3.8800428103 -0.3822535424 0.00
Charge=1.0 Atoms=4
H 3.6946765858 1.4624389570 0.00
H -3.6946765858 -1.4624389570 0.00
H 4.9316453546 0.0711049543 0.00
H -4.9316453546 -0.0711049543 0.00
**DALTON
.RUN WAVE FUNCTIONS
.RUN PROPERTIES
*MOLBAS
.PRINT
2
**WAVE FUNCTIONS
.HF
**END OF
*******************************************************************
*********** 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)
Static molecular property section will be executed (ABACUS module)
--------------------------------------------------------------------------------
Changes of defaults for *MOLBAS:
--------------------------------
Print level in molecule setup (READIN): 2
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
Basis set 1 is "STO-3G" from the basis set library.
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: divinylbenzene
2: Generated by Open Babel
------------------------------------------------------------------------
Coordinates are entered in Angstrom and converted to atomic units.
- Conversion factor : 1 bohr = 0.52917721 A
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 6
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 6 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 4
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 1 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
Atomic type no. 3
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 6 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
Atomic type no. 4
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 1 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
Atomic type no. 5
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 6 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
Atomic type no. 6
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 4
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
Trying file: "/home/langner/STO-3G"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/STO-3G"
Basis set file used for this atomic type with Z = 1 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
- molecule centered at center of mass and rotated so
principal axes of inertia are along coordinate axes.
Symmetry class found: C(2h)
Symmetry Independent Centres
----------------------------
6 : 2.65435173 0.00000000 0.00000000 Isotope 1
6 : -1.33679823 2.29957212 0.00000000 Isotope 1
6 : 1.34987787 2.34941252 0.00000000 Isotope 1
6 : 2.84302643 4.75405952 0.00000000 Isotope 1
6 : 1.90863933 7.11620100 0.00000000 Isotope 1
1 : 4.73061964 -0.00581865 0.00000000 Isotope 1
1 : -2.38850486 4.08604068 0.00000000 Isotope 1
1 : 4.90714746 4.49299343 0.00000000 Isotope 1
1 : -0.12506744 7.50794221 0.00000000 Isotope 1
1 : 3.15939030 8.76861592 0.00000000 Isotope 1
The following elements were found: Z XY
SYMGRP: Point group information
-------------------------------
Full point group is: C(2h)
Represented as: C2h
* The point group was generated by:
Reflection in the xy-plane
Rotation about the z-axis
* Group multiplication table
| E C2z i Oxy
-----+--------------------
E | E C2z i Oxy
C2z | C2z E Oxy i
i | i Oxy E C2z
Oxy | Oxy i C2z E
* Character table
| E C2z i Oxy
-----+--------------------
Ag | 1 1 1 1
Au | 1 1 -1 -1
Bu | 1 -1 -1 1
Bg | 1 -1 1 -1
* Direct product table
| Ag Au Bu Bg
-----+--------------------
Ag | Ag Au Bu Bg
Au | Au Ag Bg Bu
Bu | Bu Bg Ag Au
Bg | Bg Bu Au Ag
Isotopic Masses
---------------
C _1 12.000000
C _2 12.000000
C _1 12.000000
C _2 12.000000
C _1 12.000000
C _2 12.000000
H _1 1.007825
H _2 1.007825
H _1 1.007825
H _2 1.007825
C _1 12.000000
C _2 12.000000
H _1 1.007825
H _2 1.007825
C _1 12.000000
C _2 12.000000
H _1 1.007825
H _2 1.007825
H _1 1.007825
H _2 1.007825
Total mass: 130.078250 amu
Natural abundance: 89.395 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 6
Total number of atoms: 20
Basis set used is "STO-3G" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 6 6.0000 15 5 [6s3p|2s1p]
H 4 1.0000 3 1 [3s|1s]
C 2 6.0000 15 5 [6s3p|2s1p]
H 2 1.0000 3 1 [3s|1s]
C 2 6.0000 15 5 [6s3p|2s1p]
H 4 1.0000 3 1 [3s|1s]
----------------------------------------------------------------------
total: 20 70.0000 180 60
----------------------------------------------------------------------
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 60
C / 1 : 1 x 1.3498778652 2 y 2.3494125195 3 z 0.0000000000
C / 2 : 4 x -1.3498778652 5 y -2.3494125195 6 z 0.0000000000
C / 1 : 7 x 2.6543517307 8 y 0.0000000000 9 z 0.0000000000
C / 2 : 10 x -2.6543517307 11 y 0.0000000000 12 z 0.0000000000
C / 1 : 13 x -1.3367982295 14 y 2.2995721175 15 z 0.0000000000
C / 2 : 16 x 1.3367982295 17 y -2.2995721175 18 z 0.0000000000
H / 1 : 19 x 4.7306196354 20 y -0.0058186464 21 z 0.0000000000
H / 2 : 22 x -4.7306196354 23 y 0.0058186464 24 z 0.0000000000
H / 1 : 25 x -2.3885048563 26 y 4.0860406779 27 z 0.0000000000
H / 2 : 28 x 2.3885048563 29 y -4.0860406779 30 z 0.0000000000
C / 1 : 31 x 2.8430264287 32 y 4.7540595214 33 z 0.0000000000
C / 2 : 34 x -2.8430264287 35 y -4.7540595214 36 z 0.0000000000
H / 1 : 37 x 4.9071474598 38 y 4.4929934306 39 z 0.0000000000
H / 2 : 40 x -4.9071474598 41 y -4.4929934306 42 z 0.0000000000
C / 1 : 43 x 1.9086393269 44 y 7.1162009972 45 z 0.0000000000
C / 2 : 46 x -1.9086393269 47 y -7.1162009972 48 z 0.0000000000
H / 1 : 49 x -0.1250674415 50 y 7.5079422078 51 z 0.0000000000
H / 2 : 52 x 0.1250674415 53 y -7.5079422078 54 z 0.0000000000
H / 1 : 55 x 3.1593903009 56 y 8.7686159229 57 z 0.0000000000
H / 2 : 58 x -3.1593903009 59 y -8.7686159229 60 z 0.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 20 10 20 10
Symmetry Ag ( 1)
1 C x [ 1 - 4 ]/2
2 C y [ 2 - 5 ]/2
3 C x [ 7 - 10 ]/2
4 C y [ 8 - 11 ]/2
5 C x [ 13 - 16 ]/2
6 C y [ 14 - 17 ]/2
7 H x [ 19 - 22 ]/2
8 H y [ 20 - 23 ]/2
9 H x [ 25 - 28 ]/2
10 H y [ 26 - 29 ]/2
11 C x [ 31 - 34 ]/2
12 C y [ 32 - 35 ]/2
13 H x [ 37 - 40 ]/2
14 H y [ 38 - 41 ]/2
15 C x [ 43 - 46 ]/2
16 C y [ 44 - 47 ]/2
17 H x [ 49 - 52 ]/2
18 H y [ 50 - 53 ]/2
19 H x [ 55 - 58 ]/2
20 H y [ 56 - 59 ]/2
Symmetry Au ( 2)
21 C z [ 3 + 6 ]/2
22 C z [ 9 + 12 ]/2
23 C z [ 15 + 18 ]/2
24 H z [ 21 + 24 ]/2
25 H z [ 27 + 30 ]/2
26 C z [ 33 + 36 ]/2
27 H z [ 39 + 42 ]/2
28 C z [ 45 + 48 ]/2
29 H z [ 51 + 54 ]/2
30 H z [ 57 + 60 ]/2
Symmetry Bu ( 3)
31 C x [ 1 + 4 ]/2
32 C y [ 2 + 5 ]/2
33 C x [ 7 + 10 ]/2
34 C y [ 8 + 11 ]/2
35 C x [ 13 + 16 ]/2
36 C y [ 14 + 17 ]/2
37 H x [ 19 + 22 ]/2
38 H y [ 20 + 23 ]/2
39 H x [ 25 + 28 ]/2
40 H y [ 26 + 29 ]/2
41 C x [ 31 + 34 ]/2
42 C y [ 32 + 35 ]/2
43 H x [ 37 + 40 ]/2
44 H y [ 38 + 41 ]/2
45 C x [ 43 + 46 ]/2
46 C y [ 44 + 47 ]/2
47 H x [ 49 + 52 ]/2
48 H y [ 50 + 53 ]/2
49 H x [ 55 + 58 ]/2
50 H y [ 56 + 59 ]/2
Symmetry Bg ( 4)
51 C z [ 3 - 6 ]/2
52 C z [ 9 - 12 ]/2
53 C z [ 15 - 18 ]/2
54 H z [ 21 - 24 ]/2
55 H z [ 27 - 30 ]/2
56 C z [ 33 - 36 ]/2
57 H z [ 39 - 42 ]/2
58 C z [ 45 - 48 ]/2
59 H z [ 51 - 54 ]/2
60 H z [ 57 - 60 ]/2
Max interatomic separation is 9.8643 Angstrom ( 18.6409 Bohr)
between atoms 20 and 19, "H _2" and "H _1".
Min HX interatomic separation is 1.0960 Angstrom ( 2.0711 Bohr)
Min YX interatomic separation is 1.3442 Angstrom ( 2.5402 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: C _1 C _1 1.422039
bond distance: C _2 C _2 1.422039
bond distance: C _1 C _1 1.421972
bond distance: C _1 C _2 1.402467
bond distance: C _2 C _2 1.421972
bond distance: C _2 C _1 1.402467
bond distance: H _1 C _1 1.098718
bond distance: H _2 C _2 1.098718
bond distance: H _1 C _1 1.097013
bond distance: H _2 C _2 1.097013
bond distance: C _1 C _1 1.497844
bond distance: C _2 C _2 1.497844
bond distance: H _1 C _1 1.100988
bond distance: H _2 C _2 1.100988
bond distance: C _1 C _1 1.344234
bond distance: C _2 C _2 1.344234
bond distance: H _1 C _1 1.095975
bond distance: H _2 C _2 1.095975
bond distance: H _1 C _1 1.096668
bond distance: H _2 C _2 1.096668
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: C _1 C _1 C _1 117.978
bond angle: C _1 C _1 C _1 119.122
bond angle: C _1 C _1 C _1 122.901
bond angle: C _2 C _2 C _2 117.978
bond angle: C _2 C _2 C _2 119.122
bond angle: C _2 C _2 C _2 122.901
bond angle: C _1 C _1 C _2 121.149
bond angle: C _1 C _1 H _1 119.201
bond angle: C _2 C _1 H _1 119.650
bond angle: C _2 C _2 C _1 121.149
bond angle: C _2 C _2 H _2 119.201
bond angle: C _1 C _2 H _2 119.650
bond angle: C _1 C _1 C _2 120.874
bond angle: C _1 C _1 H _1 119.423
bond angle: C _2 C _1 H _1 119.704
bond angle: C _2 C _2 C _1 120.874
bond angle: C _2 C _2 H _2 119.423
bond angle: C _1 C _2 H _2 119.704
bond angle: C _1 C _1 H _1 114.630
bond angle: C _1 C _1 C _1 126.580
bond angle: H _1 C _1 C _1 118.791
bond angle: C _2 C _2 H _2 114.630
bond angle: C _2 C _2 C _2 126.580
bond angle: H _2 C _2 C _2 118.791
bond angle: C _1 C _1 H _1 122.485
bond angle: C _1 C _1 H _1 121.295
bond angle: H _1 C _1 H _1 116.220
bond angle: C _2 C _2 H _2 122.485
bond angle: C _2 C _2 H _2 121.295
bond angle: H _2 C _2 H _2 116.220
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 109.440483 0.348144 0.937441 0.000000
IB 736.959951 0.937441 -0.348144 0.000000
IC 846.400433 0.000000 0.000000 1.000000
Rotational constants
--------------------
The molecule is planar.
A B C
4617.8434 685.7618 597.0921 MHz
0.154035 0.022875 0.019917 cm-1
@ Nuclear repulsion energy : 445.936979976608 Hartree
Orbital exponents and contraction coefficients
----------------------------------------------
C #1 1s 1 71.616837 0.1543 0.0000
seg. cont. 2 13.045096 0.5353 0.0000
3 3.530512 0.4446 0.0000
4 2.941249 0.0000 -0.1000
5 0.683483 0.0000 0.3995
6 0.222290 0.0000 0.7001
C #2 1s 7 71.616837 0.1543 0.0000
seg. cont. 8 13.045096 0.5353 0.0000
9 3.530512 0.4446 0.0000
10 2.941249 0.0000 -0.1000
11 0.683483 0.0000 0.3995
12 0.222290 0.0000 0.7001
C #1 2px 13 2.941249 0.1559
seg. cont. 14 0.683483 0.6077
15 0.222290 0.3920
C #2 2px 16 2.941249 0.1559
seg. cont. 17 0.683483 0.6077
18 0.222290 0.3920
C #1 2py 19 2.941249 0.1559
seg. cont. 20 0.683483 0.6077
21 0.222290 0.3920
C #2 2py 22 2.941249 0.1559
seg. cont. 23 0.683483 0.6077
24 0.222290 0.3920
C #1 2pz 25 2.941249 0.1559
seg. cont. 26 0.683483 0.6077
27 0.222290 0.3920
C #2 2pz 28 2.941249 0.1559
seg. cont. 29 0.683483 0.6077
30 0.222290 0.3920
C #1 1s 31 71.616837 0.1543 0.0000
seg. cont. 32 13.045096 0.5353 0.0000
33 3.530512 0.4446 0.0000
34 2.941249 0.0000 -0.1000
35 0.683483 0.0000 0.3995
36 0.222290 0.0000 0.7001
C #2 1s 37 71.616837 0.1543 0.0000
seg. cont. 38 13.045096 0.5353 0.0000
39 3.530512 0.4446 0.0000
40 2.941249 0.0000 -0.1000
41 0.683483 0.0000 0.3995
42 0.222290 0.0000 0.7001
C #1 2px 43 2.941249 0.1559
seg. cont. 44 0.683483 0.6077
45 0.222290 0.3920
C #2 2px 46 2.941249 0.1559
seg. cont. 47 0.683483 0.6077
48 0.222290 0.3920
C #1 2py 49 2.941249 0.1559
seg. cont. 50 0.683483 0.6077
51 0.222290 0.3920
C #2 2py 52 2.941249 0.1559
seg. cont. 53 0.683483 0.6077
54 0.222290 0.3920
C #1 2pz 55 2.941249 0.1559
seg. cont. 56 0.683483 0.6077
57 0.222290 0.3920
C #2 2pz 58 2.941249 0.1559
seg. cont. 59 0.683483 0.6077
60 0.222290 0.3920
C #1 1s 61 71.616837 0.1543 0.0000
seg. cont. 62 13.045096 0.5353 0.0000
63 3.530512 0.4446 0.0000
64 2.941249 0.0000 -0.1000
65 0.683483 0.0000 0.3995
66 0.222290 0.0000 0.7001
C #2 1s 67 71.616837 0.1543 0.0000
seg. cont. 68 13.045096 0.5353 0.0000
69 3.530512 0.4446 0.0000
70 2.941249 0.0000 -0.1000
71 0.683483 0.0000 0.3995
72 0.222290 0.0000 0.7001
C #1 2px 73 2.941249 0.1559
seg. cont. 74 0.683483 0.6077
75 0.222290 0.3920
C #2 2px 76 2.941249 0.1559
seg. cont. 77 0.683483 0.6077
78 0.222290 0.3920
C #1 2py 79 2.941249 0.1559
seg. cont. 80 0.683483 0.6077
81 0.222290 0.3920
C #2 2py 82 2.941249 0.1559
seg. cont. 83 0.683483 0.6077
84 0.222290 0.3920
C #1 2pz 85 2.941249 0.1559
seg. cont. 86 0.683483 0.6077
87 0.222290 0.3920
C #2 2pz 88 2.941249 0.1559
seg. cont. 89 0.683483 0.6077
90 0.222290 0.3920
H #1 1s 91 3.425251 0.1543
seg. cont. 92 0.623914 0.5353
93 0.168855 0.4446
H #2 1s 94 3.425251 0.1543
seg. cont. 95 0.623914 0.5353
96 0.168855 0.4446
H #1 1s 97 3.425251 0.1543
seg. cont. 98 0.623914 0.5353
99 0.168855 0.4446
H #2 1s 100 3.425251 0.1543
seg. cont. 101 0.623914 0.5353
102 0.168855 0.4446
C #1 1s 103 71.616837 0.1543 0.0000
seg. cont. 104 13.045096 0.5353 0.0000
105 3.530512 0.4446 0.0000
106 2.941249 0.0000 -0.1000
107 0.683483 0.0000 0.3995
108 0.222290 0.0000 0.7001
C #2 1s 109 71.616837 0.1543 0.0000
seg. cont. 110 13.045096 0.5353 0.0000
111 3.530512 0.4446 0.0000
112 2.941249 0.0000 -0.1000
113 0.683483 0.0000 0.3995
114 0.222290 0.0000 0.7001
C #1 2px 115 2.941249 0.1559
seg. cont. 116 0.683483 0.6077
117 0.222290 0.3920
C #2 2px 118 2.941249 0.1559
seg. cont. 119 0.683483 0.6077
120 0.222290 0.3920
C #1 2py 121 2.941249 0.1559
seg. cont. 122 0.683483 0.6077
123 0.222290 0.3920
C #2 2py 124 2.941249 0.1559
seg. cont. 125 0.683483 0.6077
126 0.222290 0.3920
C #1 2pz 127 2.941249 0.1559
seg. cont. 128 0.683483 0.6077
129 0.222290 0.3920
C #2 2pz 130 2.941249 0.1559
seg. cont. 131 0.683483 0.6077
132 0.222290 0.3920
H #1 1s 133 3.425251 0.1543
seg. cont. 134 0.623914 0.5353
135 0.168855 0.4446
H #2 1s 136 3.425251 0.1543
seg. cont. 137 0.623914 0.5353
138 0.168855 0.4446
C #1 1s 139 71.616837 0.1543 0.0000
seg. cont. 140 13.045096 0.5353 0.0000
141 3.530512 0.4446 0.0000
142 2.941249 0.0000 -0.1000
143 0.683483 0.0000 0.3995
144 0.222290 0.0000 0.7001
C #2 1s 145 71.616837 0.1543 0.0000
seg. cont. 146 13.045096 0.5353 0.0000
147 3.530512 0.4446 0.0000
148 2.941249 0.0000 -0.1000
149 0.683483 0.0000 0.3995
150 0.222290 0.0000 0.7001
C #1 2px 151 2.941249 0.1559
seg. cont. 152 0.683483 0.6077
153 0.222290 0.3920
C #2 2px 154 2.941249 0.1559
seg. cont. 155 0.683483 0.6077
156 0.222290 0.3920
C #1 2py 157 2.941249 0.1559
seg. cont. 158 0.683483 0.6077
159 0.222290 0.3920
C #2 2py 160 2.941249 0.1559
seg. cont. 161 0.683483 0.6077
162 0.222290 0.3920
C #1 2pz 163 2.941249 0.1559
seg. cont. 164 0.683483 0.6077
165 0.222290 0.3920
C #2 2pz 166 2.941249 0.1559
seg. cont. 167 0.683483 0.6077
168 0.222290 0.3920
H #1 1s 169 3.425251 0.1543
seg. cont. 170 0.623914 0.5353
171 0.168855 0.4446
H #2 1s 172 3.425251 0.1543
seg. cont. 173 0.623914 0.5353
174 0.168855 0.4446
H #1 1s 175 3.425251 0.1543
seg. cont. 176 0.623914 0.5353
177 0.168855 0.4446
H #2 1s 178 3.425251 0.1543
seg. cont. 179 0.623914 0.5353
180 0.168855 0.4446
Contracted Orbitals
-------------------
1 C #1 1s 1 2 3
2 C #2 1s 7 8 9
3 C #1 1s 4 5 6
4 C #2 1s 10 11 12
5 C #1 2px 13 14 15
6 C #2 2px 16 17 18
7 C #1 2py 19 20 21
8 C #2 2py 22 23 24
9 C #1 2pz 25 26 27
10 C #2 2pz 28 29 30
11 C #1 1s 31 32 33
12 C #2 1s 37 38 39
13 C #1 1s 34 35 36
14 C #2 1s 40 41 42
15 C #1 2px 43 44 45
16 C #2 2px 46 47 48
17 C #1 2py 49 50 51
18 C #2 2py 52 53 54
19 C #1 2pz 55 56 57
20 C #2 2pz 58 59 60
21 C #1 1s 61 62 63
22 C #2 1s 67 68 69
23 C #1 1s 64 65 66
24 C #2 1s 70 71 72
25 C #1 2px 73 74 75
26 C #2 2px 76 77 78
27 C #1 2py 79 80 81
28 C #2 2py 82 83 84
29 C #1 2pz 85 86 87
30 C #2 2pz 88 89 90
31 H #1 1s 91 92 93
32 H #2 1s 94 95 96
33 H #1 1s 97 98 99
34 H #2 1s 100 101 102
35 C #1 1s 103 104 105
36 C #2 1s 109 110 111
37 C #1 1s 106 107 108
38 C #2 1s 112 113 114
39 C #1 2px 115 116 117
40 C #2 2px 118 119 120
41 C #1 2py 121 122 123
42 C #2 2py 124 125 126
43 C #1 2pz 127 128 129
44 C #2 2pz 130 131 132
45 H #1 1s 133 134 135
46 H #2 1s 136 137 138
47 C #1 1s 139 140 141
48 C #2 1s 145 146 147
49 C #1 1s 142 143 144
50 C #2 1s 148 149 150
51 C #1 2px 151 152 153
52 C #2 2px 154 155 156
53 C #1 2py 157 158 159
54 C #2 2py 160 161 162
55 C #1 2pz 163 164 165
56 C #2 2pz 166 167 168
57 H #1 1s 169 170 171
58 H #2 1s 172 173 174
59 H #1 1s 175 176 177
60 H #2 1s 178 179 180
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 25 5 25 5
Symmetry Ag ( 1)
1 C 1s 1 + 2
2 C 1s 3 + 4
3 C 2px 5 - 6
4 C 2py 7 - 8
5 C 1s 11 + 12
6 C 1s 13 + 14
7 C 2px 15 - 16
8 C 2py 17 - 18
9 C 1s 21 + 22
10 C 1s 23 + 24
11 C 2px 25 - 26
12 C 2py 27 - 28
13 H 1s 31 + 32
14 H 1s 33 + 34
15 C 1s 35 + 36
16 C 1s 37 + 38
17 C 2px 39 - 40
18 C 2py 41 - 42
19 H 1s 45 + 46
20 C 1s 47 + 48
21 C 1s 49 + 50
22 C 2px 51 - 52
23 C 2py 53 - 54
24 H 1s 57 + 58
25 H 1s 59 + 60
Symmetry Au ( 2)
26 C 2pz 9 + 10
27 C 2pz 19 + 20
28 C 2pz 29 + 30
29 C 2pz 43 + 44
30 C 2pz 55 + 56
Symmetry Bu ( 3)
31 C 1s 1 - 2
32 C 1s 3 - 4
33 C 2px 5 + 6
34 C 2py 7 + 8
35 C 1s 11 - 12
36 C 1s 13 - 14
37 C 2px 15 + 16
38 C 2py 17 + 18
39 C 1s 21 - 22
40 C 1s 23 - 24
41 C 2px 25 + 26
42 C 2py 27 + 28
43 H 1s 31 - 32
44 H 1s 33 - 34
45 C 1s 35 - 36
46 C 1s 37 - 38
47 C 2px 39 + 40
48 C 2py 41 + 42
49 H 1s 45 - 46
50 C 1s 47 - 48
51 C 1s 49 - 50
52 C 2px 51 + 52
53 C 2py 53 + 54
54 H 1s 57 - 58
55 H 1s 59 - 60
Symmetry Bg ( 4)
56 C 2pz 9 - 10
57 C 2pz 19 - 20
58 C 2pz 29 - 30
59 C 2pz 43 - 44
60 C 2pz 55 - 56
Symmetries of electric field: Bu (3) Bu (3) Au (2)
Symmetries of magnetic field: Bg (4) Bg (4) Ag (1)
Copy of .mol input
------------------
- as modified by symmetry addition module
--------------------------------------------------------------------------------
BASIS
STO-3G
divinylbenzene
Generated by Open Babel
ATOMTYPES=6 GENERATORS=2 Z XY
Charge= 6.00000 Atoms=3
C 1.349877865210908 2.349412519535571 0.000000000000000
C 2.654351730674722 0.000000000000000 0.000000000000000
C -1.336798229463051 2.299572117470633 0.000000000000000
Charge= 1.00000 Atoms=2
H 4.730619635363026 -0.005818646397872 0.000000000000000
H -2.388504856260325 4.086040677854972 0.000000000000000
Charge= 6.00000 Atoms=1
C 2.843026428670058 4.754059521358201 0.000000000000000
Charge= 1.00000 Atoms=1
H 4.907147459786318 4.492993430609888 0.000000000000000
Charge= 6.00000 Atoms=1
C 1.908639326929594 7.116200997209828 0.000000000000000
Charge= 1.00000 Atoms=2
H -0.125067441493340 7.507942207756005 0.000000000000000
H 3.159390300928344 8.768615922931430 0.000000000000000
--------------------------------------------------------------------------------
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Threshold for neglecting two-electron integrals: 1.00D-12
Number of two-electron integrals written: 491917 ( 29.4% )
Megabytes written: 5.634
>>> Time used in TWOINT is 1.08 seconds
>>>> Total CPU time used in HERMIT: 1.17 seconds
>>>> Total wall time used in HERMIT: 1.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 25 5 25 5
Huckel EHT eigenvalues for symmetry : 1
-11.412667 -11.394444 -11.380082 -11.373930 -11.366652
-1.590572 -1.271262 -1.005483 -0.873302 -0.806759
-0.700274 -0.549017 -0.505801 -0.412120 -0.396237
-0.236269 -0.222264 -0.218170 -0.210043 -0.202957
-0.184659 -0.179254 -0.174633 -0.168871 -0.162771
Huckel EHT eigenvalues for symmetry : 2
-0.739871 -0.491895 -0.316005 -0.289880 -0.257531
Huckel EHT eigenvalues for symmetry : 3
-11.404364 -11.393031 -11.385456 -11.370506 -11.360644
-1.419628 -1.246250 -1.068443 -0.839873 -0.667467
-0.602988 -0.536545 -0.523208 -0.446556 -0.440004
-0.245140 -0.227990 -0.211513 -0.204377 -0.203207
-0.182591 -0.175467 -0.166167 -0.162339 -0.160749
Huckel EHT eigenvalues for symmetry : 4
-0.583648 -0.460396 -0.409222 -0.286360 -0.234191
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
Title lines from ".mol" input file:
divinylbenzene
Generated by Open Babel
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
@ For the wave function of type : >>> HF <<<
@ Number of closed shell electrons 70
@ 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
@ Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species All | 1 2 3 4
--- | --- --- --- ---
Total number of orbitals 60 | 25 5 25 5
Number of basis functions 60 | 25 5 25 5
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 35 | 15 2 15 3
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-05
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 5
Automatic occupation of symmetries with 70 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
(Precalculated two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -379.400405099 3.72D+00 -3.79D+02 15 2 15 3
Virial theorem: -V/T = 2.003057
@ MULPOP C _1 0.15; C _2 0.15; C _1 0.12; C _2 0.12; C _1 0.11; C _2 0.11; H _1 -0.15; H _2 -0.15; H _1 -0.14; H _2 -0.14;
@ C _1 0.23; C _2 0.23; H _1 -0.15; H _2 -0.15; C _1 0.08; C _2 0.08; H _1 -0.12; H _2 -0.12; H _1 -0.13; H _2 -0.13;
-----------------------------------------------------------------------------
@ 2 -379.761571217 3.32D-01 -3.61D-01 15 2 15 3
Virial theorem: -V/T = 2.008685
@ MULPOP C _1 -0.04; C _2 -0.04; C _1 -0.05; C _2 -0.05; C _1 -0.05; C _2 -0.05; H _1 0.06; H _2 0.06; H _1 0.07; H _2 0.07;
@ C _1 -0.12; C _2 -0.12; H _1 0.07; H _2 0.07; C _1 -0.03; C _2 -0.03; H _1 0.05; H _2 0.05; H _1 0.05; H _2 0.05;
-----------------------------------------------------------------------------
@ 3 -379.767331696 1.40D-01 -5.76D-03 15 2 15 3
Virial theorem: -V/T = 2.009162
@ MULPOP C _1 0.03; C _2 0.03; C _1 -0.07; C _2 -0.07; C _1 -0.07; C _2 -0.07; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.01; C _2 -0.01; H _1 0.05; H _2 0.05; C _1 -0.18; C _2 -0.18; H _1 0.06; H _2 0.06; H _1 0.07; H _2 0.07;
-----------------------------------------------------------------------------
@ 4 -379.768889387 2.30D-02 -1.56D-03 15 2 15 3
Virial theorem: -V/T = 2.009159
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 5 -379.768957399 4.82D-03 -6.80D-05 15 2 15 3
Virial theorem: -V/T = 2.009140
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 6 -379.768962507 1.55D-03 -5.11D-06 15 2 15 3
Virial theorem: -V/T = 2.009138
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 7 -379.768962885 5.16D-04 -3.78D-07 15 2 15 3
Virial theorem: -V/T = 2.009138
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 8 -379.768962927 1.69D-04 -4.15D-08 15 2 15 3
Virial theorem: -V/T = 2.009138
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 9 -379.768962931 4.18D-05 -3.95D-09 15 2 15 3
Virial theorem: -V/T = 2.009138
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 10 -379.768962931 1.44D-05 -4.04D-10 15 2 15 3
Virial theorem: -V/T = 2.009138
@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06;
-----------------------------------------------------------------------------
@ 11 -379.768962931 3.14D-06 -3.13D-11 15 2 15 3
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -379.768962931202 3.14D-06
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 70
Orbital occupations : 15 2 15 3
Sym Hartree-Fock orbital energies
1 -11.04052518 -11.03158921 -11.02882211 -11.02858563 -11.01747921
-1.09029777 -0.97492511 -0.79988247 -0.76282547 -0.69677619
-0.62805163 -0.55316599 -0.49252743 -0.42165379 -0.41562066
0.56501686 0.62156087 0.65823313 0.69418737 0.74013668
2 -0.46372930 -0.31512651 0.19899339 0.26851592 0.39707715
3 -11.04058772 -11.03158954 -11.02895248 -11.02860867 -11.01747938
-1.02025349 -0.95030095 -0.90963421 -0.72763155 -0.60567751
-0.57294135 -0.55360296 -0.52535850 -0.49669808 -0.44643057
0.57556176 0.62580037 0.65939598 0.67717826 0.70670860
4 -0.37696296 -0.27836280 -0.22218921 0.30882527 0.52175792
E(LUMO) : 0.19899339 au (symmetry 2)
- E(HOMO) : -0.22218921 au (symmetry 4)
------------------------------------------
gap : 0.42118260 au
>>> Writing SIRIFC interface file <<<
>>>> CPU and wall time for SCF : 0.153 0.164
.-----------------------------------.
| >>> Final results from SIRIUS <<< |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1
@ Total charge of molecule: 0
@ Final HF energy: -379.768962931202
@ Nuclear repulsion: 445.936979976608
@ Electronic energy: -825.705942907810
@ Final gradient norm: 0.000003136169
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
(Only coefficients >0.0100 are printed.)
Molecular orbitals for symmetry species 1
------------------------------------------
Orbital 11 12 13 14 15 16 17
1 C :1s 0.0287 -0.0199 -0.0233 0.0021 -0.0063 0.0635 -0.0201
2 C :1s -0.0958 0.0652 0.0835 -0.0163 0.0317 -0.3801 0.1234
3 C :2px -0.0941 0.0156 -0.0801 0.0627 0.3066 -0.1762 0.0787
4 C :2py -0.1105 0.0029 0.0253 -0.3009 0.0245 -0.2205 -0.1125
5 C :1s 0.0117 0.0231 -0.0042 -0.0041 -0.0115 0.0291 0.0641
6 C :1s -0.0448 -0.0769 0.0215 0.0132 0.0351 -0.1829 -0.3979
7 C :2px -0.1819 0.0341 0.1646 -0.0556 -0.2269 -0.3126 -0.0436
8 C :2py -0.0786 0.0734 0.0797 0.3068 -0.0066 0.0465 -0.1046
9 C :1s -0.0169 -0.0162 0.0071 0.0097 0.0067 0.0484 0.0148
10 C :1s 0.0480 0.0594 -0.0241 -0.0284 -0.0203 -0.2983 -0.0971
11 C :2px 0.0386 0.0103 0.1060 -0.0324 -0.2952 0.1476 0.0901
12 C :2py -0.1623 0.1395 0.1065 0.2504 -0.0222 -0.1999 -0.2478
13 H :1s -0.1469 -0.0035 0.1568 -0.0528 -0.2516 0.4209 0.2865
14 H :1s -0.1036 0.1166 0.0001 0.2539 0.1232 0.4348 0.2746
15 C :1s -0.0350 0.0255 0.0151 0.0175 -0.0131 -0.0483 -0.0646
16 C :1s 0.1105 -0.0745 -0.0631 -0.0739 0.0473 0.2767 0.3946
17 C :2px 0.1669 0.2034 -0.1683 0.1054 -0.1822 -0.3377 0.3545
18 C :2py 0.1334 -0.1676 0.1481 0.2093 -0.0851 -0.2201 -0.0528
19 H :1s 0.1527 0.1514 -0.2030 0.0464 -0.1838 0.1404 -0.5896
20 C :1s 0.0142 0.0036 -0.0099 -0.0087 -0.0030 0.0411 0.0178
21 C :1s -0.0537 0.0009 0.0260 0.0235 0.0138 -0.2426 -0.0988
22 C :2px 0.1962 0.1029 0.2951 -0.0138 0.1143 -0.1821 0.3658
23 C :2py -0.0597 0.3205 -0.0559 -0.1422 0.0170 -0.0926 0.1245
24 H :1s -0.1789 -0.0258 -0.2732 0.0321 -0.1173 -0.0988 0.3814
25 H :1s 0.0292 0.2684 0.1459 -0.1215 0.1024 0.3538 -0.2620
Molecular orbitals for symmetry species 2
------------------------------------------
Orbital 1 2 3 4
1 C :2pz 0.3315 -0.0397 -0.4715 0.0223
2 C :2pz 0.3028 -0.1645 0.2500 -0.5786
3 C :2pz 0.3019 -0.1649 0.2786 0.5581
4 C :2pz 0.1656 0.4152 -0.2469 -0.0033
5 C :2pz 0.0991 0.4263 0.4149 -0.0041
Molecular orbitals for symmetry species 3
------------------------------------------
Orbital 11 12 13 14 15 16 17
1 C :1s 0.0660 0.0197 -0.0026 0.0026 0.0098 0.0296 -0.0552
2 C :1s -0.2235 -0.0668 0.0086 -0.0095 -0.0430 -0.1769 0.3251
3 C :2px -0.0836 0.2566 0.0526 0.1035 -0.1728 -0.3047 0.0820
4 C :2py 0.0637 0.0533 -0.0983 -0.2272 -0.1958 -0.0061 0.4534
5 C :1s -0.0451 0.0018 -0.0257 -0.0170 -0.0074 -0.0043 0.0233
6 C :1s 0.1540 -0.0034 0.0825 0.0611 0.0235 0.0204 -0.1449
7 C :2px 0.1833 0.0387 -0.3342 -0.0267 -0.0745 -0.3338 -0.0330
8 C :2py -0.1407 0.1110 -0.0399 0.2478 -0.0094 0.1224 0.2474
9 C :1s -0.0408 0.0114 0.0185 -0.0061 -0.0138 -0.0144 0.0010
10 C :1s 0.1410 -0.0359 -0.0593 0.0170 0.0475 0.0893 0.0008
11 C :2px -0.0457 -0.2547 -0.0868 -0.1374 0.1387 -0.2708 -0.1302
12 C :2py 0.2084 0.0291 0.2806 -0.1462 -0.0402 0.1076 0.3982
13 H :1s 0.2258 0.0314 -0.2585 -0.0025 -0.0489 0.3189 0.1013
14 H :1s 0.2349 0.1291 0.2236 -0.0400 -0.0594 -0.2765 -0.4089
15 C :1s -0.0156 -0.0025 -0.0016 -0.0009 0.0035 0.0137 0.0893
16 C :1s 0.0440 0.0148 0.0036 -0.0123 -0.0112 -0.0835 -0.5298
17 C :2px -0.0026 -0.0184 0.0428 -0.1236 0.2635 -0.3983 0.1839
18 C :2py 0.1281 -0.1840 0.0472 0.2473 0.0933 -0.0645 0.2715
19 H :1s 0.0175 0.0142 0.0224 -0.1484 0.2573 0.4487 0.1308
20 C :1s 0.0117 0.0012 0.0043 -0.0189 0.0027 0.0014 -0.0564
21 C :1s -0.0474 0.0061 -0.0169 0.0520 -0.0123 -0.0136 0.3376
22 C :2px 0.0123 -0.2494 0.0717 0.0348 -0.2316 -0.3431 0.1627
23 C :2py -0.1584 0.0546 -0.0116 -0.2678 -0.0648 -0.0562 0.1168
24 H :1s -0.0391 0.2228 -0.0565 -0.0585 0.2263 -0.3216 0.0020
25 H :1s -0.1180 -0.0903 0.0223 -0.1535 -0.2120 0.2791 -0.3895
Molecular orbitals for symmetry species 4
------------------------------------------
Orbital 1 2 3 4 5
1 C :2pz 0.3187 0.0023 0.4180 0.0379 -0.5387
2 C :2pz 0.1243 -0.4598 0.2319 -0.2255 0.4695
3 C :2pz 0.1194 0.4615 0.2320 -0.2204 0.4715
4 C :2pz 0.3832 0.0002 -0.2184 0.5244 0.2787
5 C :2pz 0.3067 0.0026 -0.3582 -0.5312 -0.1585
>>>> Total CPU time used in SIRIUS : 0.21 seconds
>>>> Total wall time used in SIRIUS : 0.23 seconds
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
Center of mass dipole origin : 0.000000 0.000000 0.000000
Center of mass gauge origin : 0.000000 0.000000 0.000000
.------------------------------------------------.
| Starting in Static Property Section (ABACUS) - |
`------------------------------------------------'
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
***************************************************************************
************************ FINAL RESULTS from ABACUS ************************
***************************************************************************
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
Molecular geometry (au)
-----------------------
C _1 1.3498778652 2.3494125195 0.0000000000
C _2 -1.3498778652 -2.3494125195 0.0000000000
C _1 2.6543517307 0.0000000000 0.0000000000
C _2 -2.6543517307 0.0000000000 0.0000000000
C _1 -1.3367982295 2.2995721175 0.0000000000
C _2 1.3367982295 -2.2995721175 0.0000000000
H _1 4.7306196354 -0.0058186464 0.0000000000
H _2 -4.7306196354 0.0058186464 0.0000000000
H _1 -2.3885048563 4.0860406779 0.0000000000
H _2 2.3885048563 -4.0860406779 0.0000000000
C _1 2.8430264287 4.7540595214 0.0000000000
C _2 -2.8430264287 -4.7540595214 0.0000000000
H _1 4.9071474598 4.4929934306 0.0000000000
H _2 -4.9071474598 -4.4929934306 0.0000000000
C _1 1.9086393269 7.1162009972 0.0000000000
C _2 -1.9086393269 -7.1162009972 0.0000000000
H _1 -0.1250674415 7.5079422078 0.0000000000
H _2 0.1250674415 -7.5079422078 0.0000000000
H _1 3.1593903009 8.7686159229 0.0000000000
H _2 -3.1593903009 -8.7686159229 0.0000000000
Molecular wave function and energy
----------------------------------
Spin multiplicity 1 State number 1 Total charge 0
Total energy -379.7689629312 au (Hartrees)
-10334.03916134 eV
-997083.2585 kJ/mol
Relativistic corrections
------------------------
Darwin correction: 0.3883924700 au
Mass-velocity correction: -0.4900974758 au
Total relativistic correction: -0.1017050058 au (0.0268%)
Non-relativistic + relativistic energy: -379.8706679370 au
Dipole moment
-------------
au Debye C m (/(10**-30)
0.000000 0.000000 0.000000
Dipole moment components
------------------------
All dipole components are zero by symmetry
Units: 1 a.u. = 2.54175 Debye
1 a.u. = 8.47835 (10**-30) C m (SI)
Max interatomic separation is 9.8643 Angstrom ( 18.6409 Bohr)
between atoms 20 and 19, "H _2" and "H _1".
Min HX interatomic separation is 1.0960 Angstrom ( 2.0711 Bohr)
Min YX interatomic separation is 1.3442 Angstrom ( 2.5402 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: C _1 C _1 1.422039
bond distance: C _2 C _2 1.422039
bond distance: C _1 C _1 1.421972
bond distance: C _1 C _2 1.402467
bond distance: C _2 C _2 1.421972
bond distance: C _2 C _1 1.402467
bond distance: H _1 C _1 1.098718
bond distance: H _2 C _2 1.098718
bond distance: H _1 C _1 1.097013
bond distance: H _2 C _2 1.097013
bond distance: C _1 C _1 1.497844
bond distance: C _2 C _2 1.497844
bond distance: H _1 C _1 1.100988
bond distance: H _2 C _2 1.100988
bond distance: C _1 C _1 1.344234
bond distance: C _2 C _2 1.344234
bond distance: H _1 C _1 1.095975
bond distance: H _2 C _2 1.095975
bond distance: H _1 C _1 1.096668
bond distance: H _2 C _2 1.096668
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: C _1 C _1 C _1 117.978
bond angle: C _1 C _1 C _1 119.122
bond angle: C _1 C _1 C _1 122.901
bond angle: C _2 C _2 C _2 117.978
bond angle: C _2 C _2 C _2 119.122
bond angle: C _2 C _2 C _2 122.901
bond angle: C _1 C _1 C _2 121.149
bond angle: C _1 C _1 H _1 119.201
bond angle: C _2 C _1 H _1 119.650
bond angle: C _2 C _2 C _1 121.149
bond angle: C _2 C _2 H _2 119.201
bond angle: C _1 C _2 H _2 119.650
bond angle: C _1 C _1 C _2 120.874
bond angle: C _1 C _1 H _1 119.423
bond angle: C _2 C _1 H _1 119.704
bond angle: C _2 C _2 C _1 120.874
bond angle: C _2 C _2 H _2 119.423
bond angle: C _1 C _2 H _2 119.704
bond angle: C _1 C _1 H _1 114.630
bond angle: C _1 C _1 C _1 126.580
bond angle: H _1 C _1 C _1 118.791
bond angle: C _2 C _2 H _2 114.630
bond angle: C _2 C _2 C _2 126.580
bond angle: H _2 C _2 C _2 118.791
bond angle: C _1 C _1 H _1 122.485
bond angle: C _1 C _1 H _1 121.295
bond angle: H _1 C _1 H _1 116.220
bond angle: C _2 C _2 H _2 122.485
bond angle: C _2 C _2 H _2 121.295
bond angle: H _2 C _2 H _2 116.220
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.03 seconds
>>>> Total wall time used in ABACUS: 0.03 seconds
.-------------------------------------------.
| End of Static Property Section (ABACUS) - |
`-------------------------------------------'
>>>> Total CPU time used in DALTON: 1.47 seconds
>>>> Total wall time used in DALTON: 1.54 seconds
Date and time (Linux) : Thu May 21 04:18:35 2015
Host name : wn709
|
