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- argument 1 = dcc-singlet.nw
- ============================== echo of input deck ==============================
- start dccsinglet
- echo
- print high
- memory stack 3000 mb heap 200 mb global 3600 mb
- charge 0
- geometry units angstroms
- C -0.13183 0.72345 -0.07866
- Cl -1.15973 -0.55669 -0.69209
- Cl 1.24554 0.01838 0.74329
- symmetry c1
- end
- basis spherical
- * library aug-cc-pvtz
- end
- scf
- singlet
- uhf
- end
- tce
- io sf
- ccsd
- end
- task tce energy
- ================================================================================
- Northwest Computational Chemistry Package (NWChem) 6.3
- ------------------------------------------------------
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
- Copyright (c) 1994-2013
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
- ACKNOWLEDGMENT
- --------------
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
- Job information
- ---------------
- hostname = mbe-laptop
- program = nwchem
- date = Wed Jul 23 03:00:59 2014
- compiled = Thu_Jul_10_17:38:10_2014
- source = /opt/science/nwchem/Nwchem-dev.revision25716-src.2014-06-09
- nwchem branch = Development
- nwchem revision = 25716
- ga revision = 10496
- input = dcc-singlet.nw
- prefix = dccsinglet.
- data base = ./dccsinglet.db
- status = startup
- nproc = 2
- time left = -1s
- Memory information
- ------------------
- heap = 26214398 doubles = 200.0 Mbytes
- stack = 393215995 doubles = 3000.0 Mbytes
- global = 471859200 doubles = 3600.0 Mbytes (distinct from heap & stack)
- total = 891289593 doubles = 6800.0 Mbytes
- verify = yes
- hardfail = no
- Directory information
- ---------------------
- 0 permanent = .
- 0 scratch = .
- NWChem Input Module
- -------------------
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
- MOLECULAR POINT GROUP NUMBER = 1 SCHOENFLIES SYMBOL = C1
- --------------- GROUP GENERATORS ---------------
- 1 GENERATORS USED TO FORM THE GROUP
- PT fold Rotoinversion Operator
- 1.000000 0.000000 0.000000 0.000000
- 0.000000 1.000000 0.000000 0.000000
- 0.000000 0.000000 1.000000 0.000000
- ---------- FULL LISTING OF GROUP ----------
- MATRIX REPRESENTATIONS OF THE GROUP OPERATORS
- EXCLUDING THE IDENTITY OPERATOR THERE ARE 1 OPERATORS IN THIS GROUP
- pt fold Rotoinversion Operator
- 1.000000 0.000000 0.000000 0.000000
- 0.000000 1.000000 0.000000 0.000000
- 0.000000 0.000000 1.000000 0.000000
- <<< SYMMETRY OPERATION/ATOM MAPPING BUILT >>>
- Symmetry information
- --------------------
- Group name C1
- Group number 1
- Group order 1
- No. of unique centers 3
- Character table for group C1
- 1e
- a 1.000
- Symmetry unique atoms
- 1 2 3
- Mapping of centers
- Group operations
- ------
- auto-z
- ------
- Imposing constraints: iter = 1 dqmax = 0.0D+00
- Geometry "geometry" -> ""
- -------------------------
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
- 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
- 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
- Atomic Mass
- -----------
- C 12.000000
- Cl 34.968850
- Effective nuclear repulsion energy (a.u.) 115.0874430866
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 -0.0000000000 0.0000000000
- Z-matrix (autoz)
- --------
- Units are Angstrom for bonds and degrees for angles
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.75261
- 2 Stretch 1 3 1.75211
- 3 Bend 2 1 3 109.34925
- XYZ format geometry
- -------------------
- 3
- geometry
- C -0.14852475 0.84371425 -0.08862100
- Cl -1.17642475 -0.43642575 -0.70205100
- Cl 1.22884525 0.13864425 0.73332900
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 Cl | 1 C | 3.31195 | 1.75261
- 3 Cl | 1 C | 3.31100 | 1.75211
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 Cl | 1 C | 3 Cl | 109.35
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
- library name resolved from: environment
- library file name is: </opt/science/nwchem/current/src/basis/libraries/>
- Summary of "ao basis" -> "" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- * aug-cc-pvtz on all atoms
- Basis "ao basis" -> "ao basis" (spherical)
- -----
- C (Carbon)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.23600000E+03 0.000531
- 1 S 1.23500000E+03 0.004108
- 1 S 2.80800000E+02 0.021087
- 1 S 7.92700000E+01 0.081853
- 1 S 2.55900000E+01 0.234817
- 1 S 8.99700000E+00 0.434401
- 1 S 3.31900000E+00 0.346129
- 1 S 3.64300000E-01 -0.008983
- 2 S 8.23600000E+03 -0.000113
- 2 S 1.23500000E+03 -0.000878
- 2 S 2.80800000E+02 -0.004540
- 2 S 7.92700000E+01 -0.018133
- 2 S 2.55900000E+01 -0.055760
- 2 S 8.99700000E+00 -0.126895
- 2 S 3.31900000E+00 -0.170352
- 2 S 3.64300000E-01 0.598684
- 3 S 9.05900000E-01 1.000000
- 4 S 1.28500000E-01 1.000000
- 5 S 4.40200000E-02 1.000000
- 6 P 1.87100000E+01 0.014031
- 6 P 4.13300000E+00 0.086866
- 6 P 1.20000000E+00 0.290216
- 7 P 3.82700000E-01 1.000000
- 8 P 1.20900000E-01 1.000000
- 9 P 3.56900000E-02 1.000000
- 10 D 1.09700000E+00 1.000000
- 11 D 3.18000000E-01 1.000000
- 12 D 1.00000000E-01 1.000000
- 13 F 7.61000000E-01 1.000000
- 14 F 2.68000000E-01 1.000000
- Cl (Chlorine)
- -------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 4.56100000E+05 0.000049
- 1 S 6.83300000E+04 0.000383
- 1 S 1.55500000E+04 0.002009
- 1 S 4.40500000E+03 0.008386
- 1 S 1.43900000E+03 0.029470
- 1 S 5.20400000E+02 0.087833
- 1 S 2.03100000E+02 0.211473
- 1 S 8.39600000E+01 0.365364
- 1 S 3.62000000E+01 0.340884
- 1 S 1.58300000E+01 0.102133
- 1 S 6.33400000E+00 0.003117
- 1 S 2.69400000E+00 0.001058
- 1 S 4.31300000E-01 0.000156
- 2 S 4.56100000E+05 -0.000014
- 2 S 6.83300000E+04 -0.000107
- 2 S 1.55500000E+04 -0.000565
- 2 S 4.40500000E+03 -0.002361
- 2 S 1.43900000E+03 -0.008459
- 2 S 5.20400000E+02 -0.025964
- 2 S 2.03100000E+02 -0.068636
- 2 S 8.39600000E+01 -0.141874
- 2 S 3.62000000E+01 -0.199319
- 2 S 1.58300000E+01 -0.019566
- 2 S 6.33400000E+00 0.499741
- 2 S 2.69400000E+00 0.563736
- 2 S 4.31300000E-01 -0.008351
- 3 S 4.56100000E+05 0.000004
- 3 S 6.83300000E+04 0.000032
- 3 S 1.55500000E+04 0.000171
- 3 S 4.40500000E+03 0.000714
- 3 S 1.43900000E+03 0.002567
- 3 S 5.20400000E+02 0.007886
- 3 S 2.03100000E+02 0.021087
- 3 S 8.39600000E+01 0.044226
- 3 S 3.62000000E+01 0.065167
- 3 S 1.58300000E+01 0.006030
- 3 S 6.33400000E+00 -0.206495
- 3 S 2.69400000E+00 -0.405871
- 3 S 4.31300000E-01 0.725661
- 4 S 9.76800000E-01 1.000000
- 5 S 1.62500000E-01 1.000000
- 6 S 5.91000000E-02 1.000000
- 7 P 6.63300000E+02 0.002404
- 7 P 1.56800000E+02 0.019215
- 7 P 4.99800000E+01 0.088510
- 7 P 1.84200000E+01 0.256020
- 7 P 7.24000000E+00 0.436927
- 7 P 2.92200000E+00 0.350334
- 7 P 3.81800000E-01 -0.004584
- 8 P 6.63300000E+02 -0.000652
- 8 P 1.56800000E+02 -0.005194
- 8 P 4.99800000E+01 -0.024694
- 8 P 1.84200000E+01 -0.072817
- 8 P 7.24000000E+00 -0.134030
- 8 P 2.92200000E+00 -0.094774
- 8 P 3.81800000E-01 0.564667
- 9 P 1.02200000E+00 1.000000
- 10 P 1.30100000E-01 1.000000
- 11 P 4.19000000E-02 1.000000
- 12 D 1.04600000E+00 1.000000
- 13 D 3.44000000E-01 1.000000
- 14 D 1.35000000E-01 1.000000
- 15 F 7.06000000E-01 1.000000
- 16 F 3.12000000E-01 1.000000
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- C aug-cc-pvtz 14 46 5s4p3d2f
- Cl aug-cc-pvtz 16 50 6s5p3d2f
- Setting fock-build task_bf : -1
- maxquartet: 10000
- maxeri : 129600
- maxscr : 0
- intacc : 0.0D+00
- denscreen : T
- dentol : 1.0D-06
- NWChem SCF Module
- -----------------
- ao basis = "ao basis"
- functions = 146
- atoms = 3
- alpha electrons = 20
- beta electrons = 20
- charge = 0.00
- wavefunction = UHF
- input vectors = atomic
- output vectors = ./dccsinglet.movecs
- use symmetry = F
- symmetry adapt = F
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- C aug-cc-pvtz 14 46 5s4p3d2f
- Cl aug-cc-pvtz 16 50 6s5p3d2f
- Geometry "geometry" -> "geometry"
- ---------------------------------
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
- 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
- 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
- Atomic Mass
- -----------
- C 12.000000
- Cl 34.968850
- Effective nuclear repulsion energy (a.u.) 115.0874430866
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 -0.0000000000 0.0000000000
- Z-matrix (autoz)
- --------
- Units are Angstrom for bonds and degrees for angles
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.75261
- 2 Stretch 1 3 1.75211
- 3 Bend 2 1 3 109.34925
- Basis "ao basis" -> "ao basis" (spherical)
- -----
- C (Carbon)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.23600000E+03 0.000531
- 1 S 1.23500000E+03 0.004108
- 1 S 2.80800000E+02 0.021087
- 1 S 7.92700000E+01 0.081853
- 1 S 2.55900000E+01 0.234817
- 1 S 8.99700000E+00 0.434401
- 1 S 3.31900000E+00 0.346129
- 1 S 3.64300000E-01 -0.008983
- 2 S 8.23600000E+03 -0.000113
- 2 S 1.23500000E+03 -0.000878
- 2 S 2.80800000E+02 -0.004540
- 2 S 7.92700000E+01 -0.018133
- 2 S 2.55900000E+01 -0.055760
- 2 S 8.99700000E+00 -0.126895
- 2 S 3.31900000E+00 -0.170352
- 2 S 3.64300000E-01 0.598684
- 3 S 9.05900000E-01 1.000000
- 4 S 1.28500000E-01 1.000000
- 5 S 4.40200000E-02 1.000000
- 6 P 1.87100000E+01 0.014031
- 6 P 4.13300000E+00 0.086866
- 6 P 1.20000000E+00 0.290216
- 7 P 3.82700000E-01 1.000000
- 8 P 1.20900000E-01 1.000000
- 9 P 3.56900000E-02 1.000000
- 10 D 1.09700000E+00 1.000000
- 11 D 3.18000000E-01 1.000000
- 12 D 1.00000000E-01 1.000000
- 13 F 7.61000000E-01 1.000000
- 14 F 2.68000000E-01 1.000000
- Cl (Chlorine)
- -------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 4.56100000E+05 0.000049
- 1 S 6.83300000E+04 0.000383
- 1 S 1.55500000E+04 0.002009
- 1 S 4.40500000E+03 0.008386
- 1 S 1.43900000E+03 0.029470
- 1 S 5.20400000E+02 0.087833
- 1 S 2.03100000E+02 0.211473
- 1 S 8.39600000E+01 0.365364
- 1 S 3.62000000E+01 0.340884
- 1 S 1.58300000E+01 0.102133
- 1 S 6.33400000E+00 0.003117
- 1 S 2.69400000E+00 0.001058
- 1 S 4.31300000E-01 0.000156
- 2 S 4.56100000E+05 -0.000014
- 2 S 6.83300000E+04 -0.000107
- 2 S 1.55500000E+04 -0.000565
- 2 S 4.40500000E+03 -0.002361
- 2 S 1.43900000E+03 -0.008459
- 2 S 5.20400000E+02 -0.025964
- 2 S 2.03100000E+02 -0.068636
- 2 S 8.39600000E+01 -0.141874
- 2 S 3.62000000E+01 -0.199319
- 2 S 1.58300000E+01 -0.019566
- 2 S 6.33400000E+00 0.499741
- 2 S 2.69400000E+00 0.563736
- 2 S 4.31300000E-01 -0.008351
- 3 S 4.56100000E+05 0.000004
- 3 S 6.83300000E+04 0.000032
- 3 S 1.55500000E+04 0.000171
- 3 S 4.40500000E+03 0.000714
- 3 S 1.43900000E+03 0.002567
- 3 S 5.20400000E+02 0.007886
- 3 S 2.03100000E+02 0.021087
- 3 S 8.39600000E+01 0.044226
- 3 S 3.62000000E+01 0.065167
- 3 S 1.58300000E+01 0.006030
- 3 S 6.33400000E+00 -0.206495
- 3 S 2.69400000E+00 -0.405871
- 3 S 4.31300000E-01 0.725661
- 4 S 9.76800000E-01 1.000000
- 5 S 1.62500000E-01 1.000000
- 6 S 5.91000000E-02 1.000000
- 7 P 6.63300000E+02 0.002404
- 7 P 1.56800000E+02 0.019215
- 7 P 4.99800000E+01 0.088510
- 7 P 1.84200000E+01 0.256020
- 7 P 7.24000000E+00 0.436927
- 7 P 2.92200000E+00 0.350334
- 7 P 3.81800000E-01 -0.004584
- 8 P 6.63300000E+02 -0.000652
- 8 P 1.56800000E+02 -0.005194
- 8 P 4.99800000E+01 -0.024694
- 8 P 1.84200000E+01 -0.072817
- 8 P 7.24000000E+00 -0.134030
- 8 P 2.92200000E+00 -0.094774
- 8 P 3.81800000E-01 0.564667
- 9 P 1.02200000E+00 1.000000
- 10 P 1.30100000E-01 1.000000
- 11 P 4.19000000E-02 1.000000
- 12 D 1.04600000E+00 1.000000
- 13 D 3.44000000E-01 1.000000
- 14 D 1.35000000E-01 1.000000
- 15 F 7.06000000E-01 1.000000
- 16 F 3.12000000E-01 1.000000
- Basis function labels
- ---------------------
- No. Atm El Type
- --- --- -- ----
- 1 1 C s
- 2 1 C s
- 3 1 C s
- 4 1 C s
- 5 1 C s
- 6 1 C px
- 7 1 C py
- 8 1 C pz
- 9 1 C px
- 10 1 C py
- 11 1 C pz
- 12 1 C px
- 13 1 C py
- 14 1 C pz
- 15 1 C px
- 16 1 C py
- 17 1 C pz
- 18 1 C d -2
- 19 1 C d -1
- 20 1 C d 0
- 21 1 C d 1
- 22 1 C d 2
- 23 1 C d -2
- 24 1 C d -1
- 25 1 C d 0
- 26 1 C d 1
- 27 1 C d 2
- 28 1 C d -2
- 29 1 C d -1
- 30 1 C d 0
- 31 1 C d 1
- 32 1 C d 2
- 33 1 C f -3
- 34 1 C f -2
- 35 1 C f -1
- 36 1 C f 0
- 37 1 C f 1
- 38 1 C f 2
- 39 1 C f 3
- 40 1 C f -3
- 41 1 C f -2
- 42 1 C f -1
- 43 1 C f 0
- 44 1 C f 1
- 45 1 C f 2
- 46 1 C f 3
- 47 2 Cl s
- 48 2 Cl s
- 49 2 Cl s
- 50 2 Cl s
- 51 2 Cl s
- 52 2 Cl s
- 53 2 Cl px
- 54 2 Cl py
- 55 2 Cl pz
- 56 2 Cl px
- 57 2 Cl py
- 58 2 Cl pz
- 59 2 Cl px
- 60 2 Cl py
- 61 2 Cl pz
- 62 2 Cl px
- 63 2 Cl py
- 64 2 Cl pz
- 65 2 Cl px
- 66 2 Cl py
- 67 2 Cl pz
- 68 2 Cl d -2
- 69 2 Cl d -1
- 70 2 Cl d 0
- 71 2 Cl d 1
- 72 2 Cl d 2
- 73 2 Cl d -2
- 74 2 Cl d -1
- 75 2 Cl d 0
- 76 2 Cl d 1
- 77 2 Cl d 2
- 78 2 Cl d -2
- 79 2 Cl d -1
- 80 2 Cl d 0
- 81 2 Cl d 1
- 82 2 Cl d 2
- 83 2 Cl f -3
- 84 2 Cl f -2
- 85 2 Cl f -1
- 86 2 Cl f 0
- 87 2 Cl f 1
- 88 2 Cl f 2
- 89 2 Cl f 3
- 90 2 Cl f -3
- 91 2 Cl f -2
- 92 2 Cl f -1
- 93 2 Cl f 0
- 94 2 Cl f 1
- 95 2 Cl f 2
- 96 2 Cl f 3
- 97 3 Cl s
- 98 3 Cl s
- 99 3 Cl s
- 100 3 Cl s
- 101 3 Cl s
- 102 3 Cl s
- 103 3 Cl px
- 104 3 Cl py
- 105 3 Cl pz
- 106 3 Cl px
- 107 3 Cl py
- 108 3 Cl pz
- 109 3 Cl px
- 110 3 Cl py
- 111 3 Cl pz
- 112 3 Cl px
- 113 3 Cl py
- 114 3 Cl pz
- 115 3 Cl px
- 116 3 Cl py
- 117 3 Cl pz
- 118 3 Cl d -2
- 119 3 Cl d -1
- 120 3 Cl d 0
- 121 3 Cl d 1
- 122 3 Cl d 2
- 123 3 Cl d -2
- 124 3 Cl d -1
- 125 3 Cl d 0
- 126 3 Cl d 1
- 127 3 Cl d 2
- 128 3 Cl d -2
- 129 3 Cl d -1
- 130 3 Cl d 0
- 131 3 Cl d 1
- 132 3 Cl d 2
- 133 3 Cl f -3
- 134 3 Cl f -2
- 135 3 Cl f -1
- 136 3 Cl f 0
- 137 3 Cl f 1
- 138 3 Cl f 2
- 139 3 Cl f 3
- 140 3 Cl f -3
- 141 3 Cl f -2
- 142 3 Cl f -1
- 143 3 Cl f 0
- 144 3 Cl f 1
- 145 3 Cl f 2
- 146 3 Cl f 3
- Schwarz integral screening summary
- ----------------------------------
- No. of atom pairs = 6
- No. of shell pairs = 1081
- Atomic screening
- value no. value no. value no. value no.
- -------- ------ -------- ------ -------- ------ -------- ------
- 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
- 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
- 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
- 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
- Shell screening
- value no. value no. value no. value no.
- -------- ------ -------- ------ -------- ------ -------- ------
- 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
- 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
- 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
- 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
- Forming initial guess at 1.2s
- Superposition of Atomic Density Guess
- -------------------------------------
- Sum of atomic energies: -956.64388342
- Non-variational initial energy
- ------------------------------
- Total energy = -957.064241
- 1-e energy = -1549.909212
- 2-e energy = 477.757528
- HOMO = -0.255865
- LUMO = -0.062333
- Setting fock-build task_bf : -1
- maxquartet: 10000
- maxeri : 129600
- maxscr : 0
- intacc : 0.0D+00
- denscreen : T
- dentol : 1.0D-06
- Wrote molecular orbitals to ./dccsinglet.movecs
- Starting SCF solution at 6.1s
- ----------------------------------------------
- Quadratically convergent UHF
- Convergence threshold : 1.000E-04
- Maximum no. of iterations : 30
- Integral*density screening: 1.000E-07
- ----------------------------------------------
- 1: nuse= 2( 2.0) avail= 50000000Mb (out of 50000000Mb) on .
- 0: nuse= 2( 2.0) avail= 50000000Mb (out of 50000000Mb) on .
- Integral file = ./dccsinglet.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 892 Max. records in file = 94999998
- No. of bits per label = 8 No. of bits per value = 64
- #quartets = 5.767D+05 #integrals = 5.688D+07 #direct = 0.0% #cached =100.0%
- File balance: exchanges= 1 moved= 48 time= 0.1
- iter energy gnorm gmax time
- ----- ------------------- --------- --------- --------
- 1 -956.7274369131 6.71D-01 1.14D-01 18.9
- ----- linear solve (tol: 1.0E-02 prod-acc: 9.5E-10) -----
- iter nbas rnorm rnorm-scal ratio time
- ---- ---- ----------- ----------- --------- -------
- uhf.F: in g_x = 1 0.67102284
- uhf.F: out g_x = 1 0.37990640
- uhf_hessv.F: g_x = 1 0.37990639650466862
- uhf_hessv.F: g_ax = 1 0.67102283848962863
- 1 1 6.8226E-14 1.0168E-13 0.0000 18.9
- ----- Line search ------
- step energy lsg num-lsg num-lsh lsrat time
- ------- ---------------- --------- --------- --------- ------- --------
- 0.0000 -956.72743691 -2.26D-01 0.00D+00 0.00D+00 0.0D+00 18.9
- 1.0000 -956.76102871 1.67D-01 1.63D-01 3.93D-01 7.4D-01 19.5
- 0.5746 -956.79514360 -6.03D-03 -6.46D-03 4.07D-01 2.7D-02 20.0
- iter energy gnorm gmax time
- ----- ------------------- --------- --------- --------
- 2 -956.7951435958 1.68D-01 3.14D-02 20.0
- ----- linear solve (tol: 1.0E-01 prod-acc: 2.4E-09) -----
- iter nbas rnorm rnorm-scal ratio time
- ---- ---- ----------- ----------- --------- -------
- uhf.F: in g_x = 1 0.16839561
- uhf.F: out g_x = 1 0.08466862
- uhf_hessv.F: g_x = 1 8.4668615952479473E-002
- uhf_hessv.F: g_ax = 1 0.13796720744795329
- 1 1 7.2557E-02 4.3087E-01 0.0000 20.7
- uhf.F: in g_x = 1 0.07255680
- uhf.F: out g_x = 1 0.04763511
- uhf_hessv.F: g_x = 1 3.1743544680553841E-002
- uhf_hessv.F: g_ax = 1 0.11101513304766981
- 2 2 3.2924E-02 1.9552E-01 0.4538 21.2
- uhf.F: in g_x = 1 0.03292402
- uhf.F: out g_x = 1 0.02108905
- uhf_hessv.F: g_x = 1 1.2816356313760709E-002
- uhf_hessv.F: g_ax = 1 3.6847439678371084E-002
- 3 3 1.1431E-02 6.7881E-02 0.3472 21.8
- ----- Line search ------
- step energy lsg num-lsg num-lsh lsrat time
- ------- ---------------- --------- --------- --------- ------- --------
- 0.0000 -956.79514360 -2.26D-02 0.00D+00 0.00D+00 0.0D+00 21.8
- 1.0000 -956.80645287 2.75D-04 1.19D-04 2.29D-02 1.2D-02 22.4
- iter energy gnorm gmax time
- ----- ------------------- --------- --------- --------
- 3 -956.8064528722 1.25D-02 2.01D-03 22.4
- ----- linear solve (tol: 1.2E-02 prod-acc: 2.2E-11) -----
- iter nbas rnorm rnorm-scal ratio time
- ---- ---- ----------- ----------- --------- -------
- uhf.F: in g_x = 1 0.01248862
- uhf.F: out g_x = 1 0.00487512
- uhf_hessv.F: g_x = 1 4.8751180663155428E-003
- uhf_hessv.F: g_ax = 1 1.0597490252009879E-002
- 1 1 3.7999E-03 3.0427E-01 0.0000 23.0
- uhf.F: in g_x = 1 0.00379995
- uhf.F: out g_x = 1 0.00185129
- uhf_hessv.F: g_x = 1 1.3422761558397670E-003
- uhf_hessv.F: g_ax = 1 5.0504597032725593E-003
- 2 2 1.2303E-03 9.8515E-02 0.3238 23.6
- uhf.F: in g_x = 1 0.00123032
- uhf.F: out g_x = 1 0.00069137
- uhf_hessv.F: g_x = 1 5.2658754744452614E-004
- uhf_hessv.F: g_ax = 1 1.4622510942069232E-003
- 3 3 5.2501E-04 4.2039E-02 0.4267 24.2
- uhf.F: in g_x = 1 0.00052501
- uhf.F: out g_x = 1 0.00034288
- uhf_hessv.F: g_x = 1 2.0630589352823602E-004
- uhf_hessv.F: g_ax = 1 9.0343746825597305E-004
- 4 4 1.9057E-04 1.5260E-02 0.3630 24.7
- uhf.F: in g_x = 1 0.00019057
- uhf.F: out g_x = 1 0.00010856
- uhf_hessv.F: g_x = 1 7.2171663717151237E-005
- uhf_hessv.F: g_ax = 1 2.2301317638025189E-004
- 5 5 6.3238E-05 5.0636E-03 0.3318 25.3
- ----- Line search ------
- step energy lsg num-lsg num-lsh lsrat time
- ------- ---------------- --------- --------- --------- ------- --------
- 0.0000 -956.80645287 -7.83D-05 0.00D+00 0.00D+00 0.0D+00 25.3
- 1.0000 -956.80649204 -7.95D-08 -7.48D-08 7.82D-05 1.0D-03 25.9
- iter energy gnorm gmax time
- ----- ------------------- --------- --------- --------
- 4 -956.8064920446 6.80D-05 1.13D-05 25.9
- Wrote molecular orbitals to ./dccsinglet.movecs
- Final UHF results
- ------------------
- Total SCF energy = -956.806492044583
- One electron energy = -1549.551335701061
- Two electron energy = 477.657400569892
- Nuclear repulsion energy = 115.087443086586
- Sz = 0.0000
- Sz(Sz+1) = 0.0000
- S^2 = -0.0000
- Time for solution = 20.9s
- Integral screening statistics
- -----------------------------
- Direct Fock builds = 2
- Atom quartets computed = 0 ( 0.00%)
- Shell quartets rejected = 0 ( 0.00%)
- Shell quartets computed = 0 ( 0.00%)
- Final alpha eigenvalues
- -----------------------
- 1
- 1 -104.8856
- 2 -104.8855
- 3 -11.4258
- 4 -10.6096
- 5 -10.6095
- 6 -8.0760
- 7 -8.0759
- 8 -8.0746
- 9 -8.0745
- 10 -8.0740
- 11 -8.0739
- 12 -1.2150
- 13 -1.1251
- 14 -0.8090
- 15 -0.6108
- 16 -0.5775
- 17 -0.5496
- 18 -0.4866
- 19 -0.4715
- 20 -0.4082
- 21 0.0203
- 22 0.0591
- 23 0.0656
- 24 0.0899
- 25 0.0987
- 26 0.1091
- 27 0.1195
- 28 0.1302
- 29 0.1306
- 30 0.1398
- 31 0.1587
- 32 0.1920
- 33 0.2093
- 34 0.2409
- 35 0.2584
- 36 0.2907
- 37 0.3132
- 38 0.3284
- 39 0.3547
- 40 0.3895
- 41 0.4005
- 42 0.4055
- 43 0.4170
- 44 0.4456
- 45 0.4529
- 46 0.4662
- 47 0.4813
- 48 0.4817
- 49 0.5186
- 50 0.5471
- 51 0.5592
- 52 0.5959
- 53 0.6887
- 54 0.6975
- 55 0.7176
- 56 0.7193
- 57 0.7496
- 58 0.7791
- 59 0.8221
- 60 0.8315
- 61 0.8546
- 62 0.8628
- 63 0.8807
- 64 0.8857
- 65 0.9158
- 66 0.9165
- 67 0.9261
- 68 0.9477
- 69 1.0254
- 70 1.0461
- 71 1.0784
- 72 1.1198
- 73 1.1239
- 74 1.1319
- 75 1.1485
- 76 1.1630
- 77 1.2137
- 78 1.2227
- 79 1.2251
- 80 1.2408
- 81 1.3116
- 82 1.4338
- 83 1.4352
- 84 1.4749
- 85 1.5054
- 86 1.5097
- 87 1.5123
- 88 1.6142
- 89 1.6202
- 90 1.6385
- 91 1.6621
- 92 1.7189
- 93 1.7340
- 94 1.8232
- 95 1.8399
- 96 1.8887
- 97 1.8978
- 98 1.9764
- 99 2.3987
- 100 2.5161
- 101 2.5320
- 102 2.5346
- 103 2.5357
- 104 2.5361
- 105 2.5794
- 106 2.5895
- 107 2.5957
- 108 2.6061
- 109 2.6894
- 110 2.6960
- 111 2.7519
- 112 2.8378
- 113 2.8456
- 114 2.9149
- 115 2.9581
- 116 2.9689
- 117 2.9762
- 118 2.9825
- 119 3.0143
- 120 3.0310
- 121 3.0347
- 122 3.0688
- 123 3.0860
- 124 3.0883
- 125 3.1037
- 126 3.1221
- 127 3.1784
- 128 3.2763
- 129 3.3506
- 130 3.5749
- 131 3.5919
- 132 3.5997
- 133 3.6086
- 134 3.6236
- 135 3.7130
- 136 3.7270
- 137 3.8319
- 138 3.8600
- 139 3.9528
- 140 4.0657
- 141 4.0816
- 142 4.3466
- 143 4.6729
- 144 6.6122
- 145 7.0733
- 146 7.8291
- Final beta eigenvalues
- ----------------------
- 1
- 1 -104.8856
- 2 -104.8855
- 3 -11.4258
- 4 -10.6096
- 5 -10.6095
- 6 -8.0760
- 7 -8.0759
- 8 -8.0746
- 9 -8.0745
- 10 -8.0740
- 11 -8.0739
- 12 -1.2150
- 13 -1.1251
- 14 -0.8090
- 15 -0.6108
- 16 -0.5775
- 17 -0.5496
- 18 -0.4866
- 19 -0.4715
- 20 -0.4082
- 21 0.0203
- 22 0.0591
- 23 0.0656
- 24 0.0899
- 25 0.0987
- 26 0.1091
- 27 0.1195
- 28 0.1302
- 29 0.1306
- 30 0.1398
- 31 0.1587
- 32 0.1920
- 33 0.2093
- 34 0.2409
- 35 0.2584
- 36 0.2907
- 37 0.3132
- 38 0.3284
- 39 0.3547
- 40 0.3895
- 41 0.4005
- 42 0.4055
- 43 0.4170
- 44 0.4456
- 45 0.4529
- 46 0.4662
- 47 0.4813
- 48 0.4817
- 49 0.5186
- 50 0.5471
- 51 0.5592
- 52 0.5959
- 53 0.6887
- 54 0.6975
- 55 0.7176
- 56 0.7193
- 57 0.7496
- 58 0.7791
- 59 0.8221
- 60 0.8315
- 61 0.8546
- 62 0.8628
- 63 0.8807
- 64 0.8857
- 65 0.9158
- 66 0.9165
- 67 0.9261
- 68 0.9477
- 69 1.0254
- 70 1.0461
- 71 1.0784
- 72 1.1198
- 73 1.1239
- 74 1.1319
- 75 1.1485
- 76 1.1630
- 77 1.2137
- 78 1.2227
- 79 1.2251
- 80 1.2408
- 81 1.3116
- 82 1.4338
- 83 1.4352
- 84 1.4749
- 85 1.5054
- 86 1.5097
- 87 1.5123
- 88 1.6142
- 89 1.6202
- 90 1.6385
- 91 1.6621
- 92 1.7189
- 93 1.7340
- 94 1.8232
- 95 1.8399
- 96 1.8887
- 97 1.8978
- 98 1.9764
- 99 2.3987
- 100 2.5161
- 101 2.5320
- 102 2.5346
- 103 2.5357
- 104 2.5361
- 105 2.5794
- 106 2.5895
- 107 2.5957
- 108 2.6061
- 109 2.6894
- 110 2.6960
- 111 2.7519
- 112 2.8378
- 113 2.8456
- 114 2.9149
- 115 2.9581
- 116 2.9689
- 117 2.9762
- 118 2.9825
- 119 3.0143
- 120 3.0310
- 121 3.0347
- 122 3.0688
- 123 3.0860
- 124 3.0883
- 125 3.1037
- 126 3.1221
- 127 3.1784
- 128 3.2763
- 129 3.3506
- 130 3.5749
- 131 3.5919
- 132 3.5997
- 133 3.6086
- 134 3.6236
- 135 3.7130
- 136 3.7270
- 137 3.8319
- 138 3.8600
- 139 3.9528
- 140 4.0657
- 141 4.0816
- 142 4.3466
- 143 4.6729
- 144 6.6122
- 145 7.0733
- 146 7.8291
- UHF Final Alpha Molecular Orbital Analysis
- ------------------------------------------
- Vector 11 Occ=1.000000D+00 E=-8.073932D+00
- MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
- 55 0.364453 2 Cl pz
- Vector 12 Occ=1.000000D+00 E=-1.214973D+00
- MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 49 0.367170 2 Cl s 99 0.368161 3 Cl s
- 2 0.244108 1 C s 51 0.200479 2 Cl s
- 101 0.200982 3 Cl s
- Vector 13 Occ=1.000000D+00 E=-1.125095D+00
- MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
- 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
- Vector 14 Occ=1.000000D+00 E=-8.089762D-01
- MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.404119 1 C s 4 0.274134 1 C s
- 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
- 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
- 106 -0.164551 3 Cl px
- Vector 15 Occ=1.000000D+00 E=-6.108046D-01
- MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
- 106 0.215173 3 Cl px 9 -0.207802 1 C px
- Vector 16 Occ=1.000000D+00 E=-5.774670D-01
- MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
- 4 -0.185040 1 C s 10 -0.182296 1 C py
- 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
- 58 0.151946 2 Cl pz
- Vector 17 Occ=1.000000D+00 E=-5.496067D-01
- MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
- 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
- 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
- Vector 18 Occ=1.000000D+00 E=-4.866170D-01
- MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
- 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
- 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
- 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
- Vector 19 Occ=1.000000D+00 E=-4.715084D-01
- MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 107 0.331180 3 Cl py 56 0.320782 2 Cl px
- 106 0.226766 3 Cl px 113 0.206394 3 Cl py
- 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
- 58 0.191426 2 Cl pz
- Vector 20 Occ=1.000000D+00 E=-4.081852D-01
- MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.379160 1 C s 57 -0.304116 2 Cl py
- 107 -0.288823 3 Cl py 10 0.284254 1 C py
- 2 0.250703 1 C s 63 -0.221681 2 Cl py
- 113 -0.217266 3 Cl py 7 0.211064 1 C py
- 13 0.181111 1 C py
- Vector 21 Occ=0.000000D+00 E= 2.032986D-02
- MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.499357 1 C pz 14 0.404465 1 C pz
- 11 0.314613 1 C pz 15 -0.298013 1 C px
- 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
- 12 -0.241409 1 C px 8 0.215992 1 C pz
- 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
- Vector 22 Occ=0.000000D+00 E= 5.905743D-02
- MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 7.048303 1 C s 52 -3.920143 2 Cl s
- 102 -3.934430 3 Cl s 4 2.205674 1 C s
- 16 -1.609213 1 C py 115 1.144000 3 Cl px
- 13 -1.111921 1 C py 66 -0.981798 2 Cl py
- 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
- Vector 23 Occ=0.000000D+00 E= 6.556339D-02
- MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
- 15 1.859834 1 C px 12 1.434361 1 C px
- 17 1.109878 1 C pz 66 1.001258 2 Cl py
- 115 0.998438 3 Cl px 14 0.855966 1 C pz
- 112 0.755194 3 Cl px 65 0.721979 2 Cl px
- Vector 24 Occ=0.000000D+00 E= 8.991328D-02
- MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 16 1.319901 1 C py 5 1.204156 1 C s
- 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
- 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
- 101 -0.292967 3 Cl s 13 -0.232917 1 C py
- 15 -0.232894 1 C px 113 -0.217913 3 Cl py
- Vector 25 Occ=0.000000D+00 E= 9.874076D-02
- MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.903550 1 C pz 15 -0.539197 1 C px
- 14 -0.297109 1 C pz 12 0.177321 1 C px
- 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
- Vector 26 Occ=0.000000D+00 E= 1.091216D-01
- MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 3.155906 1 C s 52 -2.103104 2 Cl s
- 102 -2.102796 3 Cl s 16 -1.449641 1 C py
- 4 0.472990 1 C s 13 -0.421234 1 C py
- 112 0.378129 3 Cl px 65 0.369835 2 Cl px
- 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
- Vector 27 Occ=0.000000D+00 E= 1.194992D-01
- MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 15 1.634605 1 C px 52 1.275610 2 Cl s
- 102 -1.280720 3 Cl s 17 0.975404 1 C pz
- 66 -0.782724 2 Cl py 12 0.760796 1 C px
- 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
- 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
- Vector 28 Occ=0.000000D+00 E= 1.302269D-01
- MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
- 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
- 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
- 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
- 114 0.152124 3 Cl pz
- Vector 29 Occ=0.000000D+00 E= 1.306368D-01
- MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 16 -2.454050 1 C py 5 2.248907 1 C s
- 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
- 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
- 13 -0.852689 1 C py 65 -0.620522 2 Cl px
- 32 -0.502397 1 C d 2 15 0.430482 1 C px
- Vector 30 Occ=0.000000D+00 E= 1.397697D-01
- MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
- 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
- 65 0.901182 2 Cl px 115 0.900609 3 Cl px
- 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
- 114 0.215563 3 Cl pz
- Vector 31 Occ=0.000000D+00 E= 1.587317D-01
- MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 15 2.934219 1 C px 65 -2.123529 2 Cl px
- 116 -2.006902 3 Cl py 17 1.751202 1 C pz
- 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
- 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
- 16 0.701441 1 C py 113 0.250612 3 Cl py
- Vector 32 Occ=0.000000D+00 E= 1.919590D-01
- MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
- 51 0.652970 2 Cl s 101 0.654480 3 Cl s
- 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
- 13 0.468057 1 C py 117 0.455891 3 Cl pz
- 4 0.452503 1 C s 66 -0.422075 2 Cl py
- Vector 33 Occ=0.000000D+00 E= 2.093086D-01
- MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
- 15 2.271355 1 C px 12 1.756902 1 C px
- 66 1.407123 2 Cl py 17 1.355479 1 C pz
- 116 -1.283904 3 Cl py 14 1.048464 1 C pz
- 112 1.004769 3 Cl px 62 0.861509 2 Cl px
- Vector 34 Occ=0.000000D+00 E= 2.408665D-01
- MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 11.949567 1 C s 52 -8.837955 2 Cl s
- 102 -8.851250 3 Cl s 4 5.772639 1 C s
- 13 -2.542881 1 C py 16 -2.421988 1 C py
- 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
- 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
- Vector 35 Occ=0.000000D+00 E= 2.583791D-01
- MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
- 12 3.383859 1 C px 15 2.301270 1 C px
- 112 2.059842 3 Cl px 14 2.019349 1 C pz
- 63 1.881987 2 Cl py 62 1.550381 2 Cl px
- 17 1.373328 1 C pz 114 1.229266 3 Cl pz
- Vector 36 Occ=0.000000D+00 E= 2.907498D-01
- MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.885800 1 C pz 29 -0.678232 1 C d -1
- 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
- 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
- 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
- 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
- Vector 37 Occ=0.000000D+00 E= 3.131831D-01
- MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 5.522202 1 C s 52 -3.417775 2 Cl s
- 102 -3.414752 3 Cl s 16 -2.100016 1 C py
- 4 2.017168 1 C s 13 -1.775569 1 C py
- 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
- 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
- Vector 38 Occ=0.000000D+00 E= 3.284162D-01
- MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
- 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
- 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
- 112 0.415687 3 Cl px 29 0.236982 1 C d -1
- 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
- Vector 39 Occ=0.000000D+00 E= 3.546949D-01
- MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
- 12 1.869913 1 C px 28 -1.750109 1 C d -2
- 15 1.392374 1 C px 14 1.115826 1 C pz
- 29 -1.044367 1 C d -1 17 0.830911 1 C pz
- 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
- Vector 40 Occ=0.000000D+00 E= 3.895014D-01
- MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
- 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
- 62 0.671256 2 Cl px 5 0.657379 1 C s
- 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
- 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
- Vector 41 Occ=0.000000D+00 E= 4.004800D-01
- MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 2.023870 1 C s 32 1.735538 1 C d 2
- 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
- 5 1.288189 1 C s 113 -1.222221 3 Cl py
- 13 1.166754 1 C py 63 -1.095902 2 Cl py
- 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
- Vector 42 Occ=0.000000D+00 E= 4.055206D-01
- MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
- 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
- 14 -0.788032 1 C pz 17 -0.672188 1 C pz
- 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
- 112 -0.492983 3 Cl px 12 0.470302 1 C px
- Vector 43 Occ=0.000000D+00 E= 4.170275D-01
- MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
- 12 1.803190 1 C px 115 1.295149 3 Cl px
- 65 1.272694 2 Cl px 112 1.144947 3 Cl px
- 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
- 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
- Vector 44 Occ=0.000000D+00 E= 4.455810D-01
- MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
- 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
- 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
- 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
- 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
- Vector 45 Occ=0.000000D+00 E= 4.528897D-01
- MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 5.294033 1 C s 5 5.170728 1 C s
- 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
- 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
- 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
- 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
- Vector 46 Occ=0.000000D+00 E= 4.661662D-01
- MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
- 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
- 102 -1.923344 3 Cl s 12 1.817921 1 C px
- 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
- 62 1.121608 2 Cl px 14 1.084613 1 C pz
- Vector 47 Occ=0.000000D+00 E= 4.812885D-01
- MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
- 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
- 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
- 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
- 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
- Vector 48 Occ=0.000000D+00 E= 4.816803D-01
- MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 14 2.151007 1 C pz 12 -1.283789 1 C px
- 29 -1.277188 1 C d -1 17 1.232701 1 C pz
- 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
- 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
- 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
- Vector 49 Occ=0.000000D+00 E= 5.186413D-01
- MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 6.678129 1 C s 13 -4.329350 1 C py
- 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
- 5 3.482299 1 C s 112 1.996579 3 Cl px
- 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
- 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
- UHF Final Beta Molecular Orbital Analysis
- -----------------------------------------
- Vector 11 Occ=1.000000D+00 E=-8.073932D+00
- MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
- 55 0.364453 2 Cl pz
- Vector 12 Occ=1.000000D+00 E=-1.214973D+00
- MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 49 0.367170 2 Cl s 99 0.368161 3 Cl s
- 2 0.244108 1 C s 51 0.200479 2 Cl s
- 101 0.200982 3 Cl s
- Vector 13 Occ=1.000000D+00 E=-1.125095D+00
- MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
- 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
- Vector 14 Occ=1.000000D+00 E=-8.089762D-01
- MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.404119 1 C s 4 0.274134 1 C s
- 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
- 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
- 106 -0.164551 3 Cl px
- Vector 15 Occ=1.000000D+00 E=-6.108046D-01
- MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
- 106 0.215173 3 Cl px 9 -0.207802 1 C px
- Vector 16 Occ=1.000000D+00 E=-5.774670D-01
- MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
- 4 -0.185040 1 C s 10 -0.182296 1 C py
- 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
- 58 0.151946 2 Cl pz
- Vector 17 Occ=1.000000D+00 E=-5.496067D-01
- MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
- 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
- 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
- Vector 18 Occ=1.000000D+00 E=-4.866170D-01
- MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
- 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
- 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
- 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
- Vector 19 Occ=1.000000D+00 E=-4.715084D-01
- MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 107 0.331180 3 Cl py 56 0.320782 2 Cl px
- 106 0.226766 3 Cl px 113 0.206394 3 Cl py
- 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
- 58 0.191426 2 Cl pz
- Vector 20 Occ=1.000000D+00 E=-4.081852D-01
- MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.379160 1 C s 57 -0.304116 2 Cl py
- 107 -0.288823 3 Cl py 10 0.284254 1 C py
- 2 0.250703 1 C s 63 -0.221681 2 Cl py
- 113 -0.217266 3 Cl py 7 0.211064 1 C py
- 13 0.181111 1 C py
- Vector 21 Occ=0.000000D+00 E= 2.032986D-02
- MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.499357 1 C pz 14 0.404465 1 C pz
- 11 0.314613 1 C pz 15 -0.298013 1 C px
- 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
- 12 -0.241409 1 C px 8 0.215992 1 C pz
- 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
- Vector 22 Occ=0.000000D+00 E= 5.905743D-02
- MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 7.048303 1 C s 52 -3.920143 2 Cl s
- 102 -3.934430 3 Cl s 4 2.205674 1 C s
- 16 -1.609213 1 C py 115 1.144000 3 Cl px
- 13 -1.111921 1 C py 66 -0.981798 2 Cl py
- 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
- Vector 23 Occ=0.000000D+00 E= 6.556339D-02
- MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
- 15 1.859834 1 C px 12 1.434361 1 C px
- 17 1.109878 1 C pz 66 1.001258 2 Cl py
- 115 0.998438 3 Cl px 14 0.855966 1 C pz
- 112 0.755194 3 Cl px 65 0.721979 2 Cl px
- Vector 24 Occ=0.000000D+00 E= 8.991328D-02
- MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 16 1.319901 1 C py 5 1.204156 1 C s
- 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
- 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
- 101 -0.292967 3 Cl s 13 -0.232917 1 C py
- 15 -0.232894 1 C px 113 -0.217913 3 Cl py
- Vector 25 Occ=0.000000D+00 E= 9.874076D-02
- MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.903550 1 C pz 15 -0.539197 1 C px
- 14 -0.297109 1 C pz 12 0.177321 1 C px
- 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
- Vector 26 Occ=0.000000D+00 E= 1.091216D-01
- MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 3.155906 1 C s 52 -2.103104 2 Cl s
- 102 -2.102796 3 Cl s 16 -1.449641 1 C py
- 4 0.472990 1 C s 13 -0.421234 1 C py
- 112 0.378129 3 Cl px 65 0.369835 2 Cl px
- 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
- Vector 27 Occ=0.000000D+00 E= 1.194992D-01
- MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 15 1.634605 1 C px 52 1.275610 2 Cl s
- 102 -1.280720 3 Cl s 17 0.975404 1 C pz
- 66 -0.782724 2 Cl py 12 0.760796 1 C px
- 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
- 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
- Vector 28 Occ=0.000000D+00 E= 1.302269D-01
- MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
- 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
- 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
- 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
- 114 0.152124 3 Cl pz
- Vector 29 Occ=0.000000D+00 E= 1.306368D-01
- MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 16 -2.454050 1 C py 5 2.248907 1 C s
- 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
- 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
- 13 -0.852689 1 C py 65 -0.620522 2 Cl px
- 32 -0.502397 1 C d 2 15 0.430482 1 C px
- Vector 30 Occ=0.000000D+00 E= 1.397697D-01
- MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
- 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
- 65 0.901182 2 Cl px 115 0.900609 3 Cl px
- 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
- 114 0.215563 3 Cl pz
- Vector 31 Occ=0.000000D+00 E= 1.587317D-01
- MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 15 2.934219 1 C px 65 -2.123529 2 Cl px
- 116 -2.006902 3 Cl py 17 1.751202 1 C pz
- 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
- 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
- 16 0.701441 1 C py 113 0.250612 3 Cl py
- Vector 32 Occ=0.000000D+00 E= 1.919590D-01
- MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
- 51 0.652970 2 Cl s 101 0.654480 3 Cl s
- 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
- 13 0.468057 1 C py 117 0.455891 3 Cl pz
- 4 0.452503 1 C s 66 -0.422075 2 Cl py
- Vector 33 Occ=0.000000D+00 E= 2.093086D-01
- MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
- 15 2.271355 1 C px 12 1.756902 1 C px
- 66 1.407123 2 Cl py 17 1.355479 1 C pz
- 116 -1.283904 3 Cl py 14 1.048464 1 C pz
- 112 1.004769 3 Cl px 62 0.861509 2 Cl px
- Vector 34 Occ=0.000000D+00 E= 2.408665D-01
- MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 11.949567 1 C s 52 -8.837955 2 Cl s
- 102 -8.851250 3 Cl s 4 5.772639 1 C s
- 13 -2.542881 1 C py 16 -2.421988 1 C py
- 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
- 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
- Vector 35 Occ=0.000000D+00 E= 2.583791D-01
- MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
- 12 3.383859 1 C px 15 2.301270 1 C px
- 112 2.059842 3 Cl px 14 2.019349 1 C pz
- 63 1.881987 2 Cl py 62 1.550381 2 Cl px
- 17 1.373328 1 C pz 114 1.229266 3 Cl pz
- Vector 36 Occ=0.000000D+00 E= 2.907498D-01
- MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 0.885800 1 C pz 29 -0.678232 1 C d -1
- 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
- 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
- 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
- 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
- Vector 37 Occ=0.000000D+00 E= 3.131831D-01
- MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 5.522202 1 C s 52 -3.417775 2 Cl s
- 102 -3.414752 3 Cl s 16 -2.100016 1 C py
- 4 2.017168 1 C s 13 -1.775569 1 C py
- 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
- 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
- Vector 38 Occ=0.000000D+00 E= 3.284162D-01
- MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
- 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
- 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
- 112 0.415687 3 Cl px 29 0.236982 1 C d -1
- 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
- Vector 39 Occ=0.000000D+00 E= 3.546949D-01
- MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
- 12 1.869913 1 C px 28 -1.750109 1 C d -2
- 15 1.392374 1 C px 14 1.115826 1 C pz
- 29 -1.044367 1 C d -1 17 0.830911 1 C pz
- 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
- Vector 40 Occ=0.000000D+00 E= 3.895014D-01
- MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
- 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
- 62 0.671256 2 Cl px 5 0.657379 1 C s
- 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
- 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
- Vector 41 Occ=0.000000D+00 E= 4.004800D-01
- MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 2.023870 1 C s 32 1.735538 1 C d 2
- 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
- 5 1.288189 1 C s 113 -1.222221 3 Cl py
- 13 1.166754 1 C py 63 -1.095902 2 Cl py
- 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
- Vector 42 Occ=0.000000D+00 E= 4.055206D-01
- MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
- 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
- 14 -0.788032 1 C pz 17 -0.672188 1 C pz
- 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
- 112 -0.492983 3 Cl px 12 0.470302 1 C px
- Vector 43 Occ=0.000000D+00 E= 4.170275D-01
- MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
- 12 1.803190 1 C px 115 1.295149 3 Cl px
- 65 1.272694 2 Cl px 112 1.144947 3 Cl px
- 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
- 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
- Vector 44 Occ=0.000000D+00 E= 4.455810D-01
- MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
- 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
- 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
- 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
- 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
- Vector 45 Occ=0.000000D+00 E= 4.528897D-01
- MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 5.294033 1 C s 5 5.170728 1 C s
- 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
- 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
- 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
- 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
- Vector 46 Occ=0.000000D+00 E= 4.661662D-01
- MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
- 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
- 102 -1.923344 3 Cl s 12 1.817921 1 C px
- 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
- 62 1.121608 2 Cl px 14 1.084613 1 C pz
- Vector 47 Occ=0.000000D+00 E= 4.812885D-01
- MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
- 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
- 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
- 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
- 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
- Vector 48 Occ=0.000000D+00 E= 4.816803D-01
- MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 14 2.151007 1 C pz 12 -1.283789 1 C px
- 29 -1.277188 1 C d -1 17 1.232701 1 C pz
- 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
- 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
- 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
- Vector 49 Occ=0.000000D+00 E= 5.186413D-01
- MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 6.678129 1 C s 13 -4.329350 1 C py
- 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
- 5 3.482299 1 C s 112 1.996579 3 Cl px
- 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
- 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
- center of mass
- --------------
- x = 0.00117131 y = -0.00665379 z = 0.00069889
- moments of inertia (a.u.)
- ------------------
- 185.726090008888 -80.020168481252 -216.232098552218
- -80.020168481252 491.380460817807 -47.753772859107
- -216.232098552218 -47.753772859107 419.027344791988
- Mulliken analysis of the total density
- --------------------------------------
- Bfn. Population Atom+Function
- ---------------------------------
- 1 1.955487 1 C s
- 2 1.006802 1 C s
- 3 0.215166 1 C s
- 4 0.652980 1 C s
- 5 0.081304 1 C s
- 6 0.153108 1 C px
- 7 0.300317 1 C py
- 8 0.083054 1 C pz
- 9 0.352199 1 C px
- 10 0.595821 1 C py
- 11 0.206961 1 C pz
- 12 0.078097 1 C px
- 13 0.196560 1 C py
- 14 0.082282 1 C pz
- 15 0.004688 1 C px
- 16 0.002060 1 C py
- 17 0.003403 1 C pz
- 18 0.006327 1 C d -2
- 19 0.003130 1 C d -1
- 20 0.002179 1 C d 0
- 21 0.003165 1 C d 1
- 22 0.002847 1 C d 2
- 23 0.037750 1 C d -2
- 24 0.023787 1 C d -1
- 25 0.019966 1 C d 0
- 26 0.020750 1 C d 1
- 27 0.028062 1 C d 2
- 28 -0.003259 1 C d -2
- 29 0.001626 1 C d -1
- 30 -0.001078 1 C d 0
- 31 -0.004788 1 C d 1
- 32 -0.007856 1 C d 2
- 33 0.001576 1 C f -3
- 34 0.001507 1 C f -2
- 35 0.000702 1 C f -1
- 36 0.000639 1 C f 0
- 37 0.000969 1 C f 1
- 38 0.000879 1 C f 2
- 39 0.001489 1 C f 3
- 40 0.005722 1 C f -3
- 41 0.002936 1 C f -2
- 42 0.003915 1 C f -1
- 43 0.000822 1 C f 0
- 44 0.002492 1 C f 1
- 45 0.002433 1 C f 2
- 46 0.005382 1 C f 3
- 47 2.000144 2 Cl s
- 48 1.875813 2 Cl s
- 49 1.179459 2 Cl s
- 50 0.194091 2 Cl s
- 51 0.673420 2 Cl s
- 52 -0.025147 2 Cl s
- 53 1.938709 2 Cl px
- 54 1.938059 2 Cl py
- 55 1.939784 2 Cl pz
- 56 0.953646 2 Cl px
- 57 0.935267 2 Cl py
- 58 0.990508 2 Cl pz
- 59 0.351974 2 Cl px
- 60 0.348272 2 Cl py
- 61 0.361618 2 Cl pz
- 62 0.405266 2 Cl px
- 63 0.347467 2 Cl py
- 64 0.470218 2 Cl pz
- 65 0.003253 2 Cl px
- 66 -0.004189 2 Cl py
- 67 0.004844 2 Cl pz
- 68 0.006180 2 Cl d -2
- 69 0.002615 2 Cl d -1
- 70 0.001447 2 Cl d 0
- 71 0.002002 2 Cl d 1
- 72 0.002179 2 Cl d 2
- 73 0.013113 2 Cl d -2
- 74 0.006242 2 Cl d -1
- 75 0.004219 2 Cl d 0
- 76 0.005979 2 Cl d 1
- 77 0.009818 2 Cl d 2
- 78 -0.003358 2 Cl d -2
- 79 -0.000771 2 Cl d -1
- 80 -0.001513 2 Cl d 0
- 81 -0.000914 2 Cl d 1
- 82 -0.003294 2 Cl d 2
- 83 0.000881 2 Cl f -3
- 84 0.001209 2 Cl f -2
- 85 0.000337 2 Cl f -1
- 86 0.000511 2 Cl f 0
- 87 0.000249 2 Cl f 1
- 88 0.000376 2 Cl f 2
- 89 0.001286 2 Cl f 3
- 90 0.000834 2 Cl f -3
- 91 0.000419 2 Cl f -2
- 92 0.000406 2 Cl f -1
- 93 0.000038 2 Cl f 0
- 94 0.000150 2 Cl f 1
- 95 0.000035 2 Cl f 2
- 96 -0.000028 2 Cl f 3
- 97 2.000144 3 Cl s
- 98 1.875814 3 Cl s
- 99 1.179464 3 Cl s
- 100 0.194091 3 Cl s
- 101 0.673298 3 Cl s
- 102 -0.025207 3 Cl s
- 103 1.937143 3 Cl px
- 104 1.940181 3 Cl py
- 105 1.939225 3 Cl pz
- 106 0.871403 3 Cl px
- 107 1.046818 3 Cl py
- 108 0.961185 3 Cl pz
- 109 0.322200 3 Cl px
- 110 0.388698 3 Cl py
- 111 0.351000 3 Cl pz
- 112 0.313705 3 Cl px
- 113 0.471255 3 Cl py
- 114 0.437523 3 Cl pz
- 115 -0.002336 3 Cl px
- 116 0.003367 3 Cl py
- 117 0.002841 3 Cl pz
- 118 0.004056 3 Cl d -2
- 119 0.001553 3 Cl d -1
- 120 0.000993 3 Cl d 0
- 121 0.004768 3 Cl d 1
- 122 0.003078 3 Cl d 2
- 123 0.011090 3 Cl d -2
- 124 0.004322 3 Cl d -1
- 125 0.003664 3 Cl d 0
- 126 0.011072 3 Cl d 1
- 127 0.009256 3 Cl d 2
- 128 -0.005682 3 Cl d -2
- 129 -0.001846 3 Cl d -1
- 130 -0.000293 3 Cl d 0
- 131 -0.002285 3 Cl d 1
- 132 0.000250 3 Cl d 2
- 133 0.001065 3 Cl f -3
- 134 0.001148 3 Cl f -2
- 135 0.000098 3 Cl f -1
- 136 0.000525 3 Cl f 0
- 137 0.000444 3 Cl f 1
- 138 0.000916 3 Cl f 2
- 139 0.000662 3 Cl f 3
- 140 -0.000020 3 Cl f -3
- 141 0.000145 3 Cl f -2
- 142 0.000117 3 Cl f -1
- 143 -0.000003 3 Cl f 0
- 144 0.000513 3 Cl f 1
- 145 0.000430 3 Cl f 2
- 146 0.000667 3 Cl f 3
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 C 6 6.13 1.96 1.01 0.22 0.65 0.08 0.54 1.15 0.36 0.01 0.02 0.13 -0.02 0.01 0.02
- 2 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
- 3 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
- Mulliken analysis of the alpha density
- --------------------------------------
- Bfn. Population Atom+Function
- ---------------------------------
- 1 0.977744 1 C s
- 2 0.503401 1 C s
- 3 0.107583 1 C s
- 4 0.326490 1 C s
- 5 0.040652 1 C s
- 6 0.076554 1 C px
- 7 0.150158 1 C py
- 8 0.041527 1 C pz
- 9 0.176100 1 C px
- 10 0.297910 1 C py
- 11 0.103480 1 C pz
- 12 0.039049 1 C px
- 13 0.098280 1 C py
- 14 0.041141 1 C pz
- 15 0.002344 1 C px
- 16 0.001030 1 C py
- 17 0.001702 1 C pz
- 18 0.003163 1 C d -2
- 19 0.001565 1 C d -1
- 20 0.001089 1 C d 0
- 21 0.001582 1 C d 1
- 22 0.001424 1 C d 2
- 23 0.018875 1 C d -2
- 24 0.011893 1 C d -1
- 25 0.009983 1 C d 0
- 26 0.010375 1 C d 1
- 27 0.014031 1 C d 2
- 28 -0.001629 1 C d -2
- 29 0.000813 1 C d -1
- 30 -0.000539 1 C d 0
- 31 -0.002394 1 C d 1
- 32 -0.003928 1 C d 2
- 33 0.000788 1 C f -3
- 34 0.000754 1 C f -2
- 35 0.000351 1 C f -1
- 36 0.000319 1 C f 0
- 37 0.000484 1 C f 1
- 38 0.000440 1 C f 2
- 39 0.000745 1 C f 3
- 40 0.002861 1 C f -3
- 41 0.001468 1 C f -2
- 42 0.001957 1 C f -1
- 43 0.000411 1 C f 0
- 44 0.001246 1 C f 1
- 45 0.001217 1 C f 2
- 46 0.002691 1 C f 3
- 47 1.000072 2 Cl s
- 48 0.937907 2 Cl s
- 49 0.589730 2 Cl s
- 50 0.097046 2 Cl s
- 51 0.336710 2 Cl s
- 52 -0.012573 2 Cl s
- 53 0.969355 2 Cl px
- 54 0.969029 2 Cl py
- 55 0.969892 2 Cl pz
- 56 0.476823 2 Cl px
- 57 0.467633 2 Cl py
- 58 0.495254 2 Cl pz
- 59 0.175987 2 Cl px
- 60 0.174136 2 Cl py
- 61 0.180809 2 Cl pz
- 62 0.202633 2 Cl px
- 63 0.173733 2 Cl py
- 64 0.235109 2 Cl pz
- 65 0.001627 2 Cl px
- 66 -0.002095 2 Cl py
- 67 0.002422 2 Cl pz
- 68 0.003090 2 Cl d -2
- 69 0.001308 2 Cl d -1
- 70 0.000723 2 Cl d 0
- 71 0.001001 2 Cl d 1
- 72 0.001090 2 Cl d 2
- 73 0.006556 2 Cl d -2
- 74 0.003121 2 Cl d -1
- 75 0.002109 2 Cl d 0
- 76 0.002990 2 Cl d 1
- 77 0.004909 2 Cl d 2
- 78 -0.001679 2 Cl d -2
- 79 -0.000385 2 Cl d -1
- 80 -0.000757 2 Cl d 0
- 81 -0.000457 2 Cl d 1
- 82 -0.001647 2 Cl d 2
- 83 0.000441 2 Cl f -3
- 84 0.000605 2 Cl f -2
- 85 0.000168 2 Cl f -1
- 86 0.000255 2 Cl f 0
- 87 0.000125 2 Cl f 1
- 88 0.000188 2 Cl f 2
- 89 0.000643 2 Cl f 3
- 90 0.000417 2 Cl f -3
- 91 0.000210 2 Cl f -2
- 92 0.000203 2 Cl f -1
- 93 0.000019 2 Cl f 0
- 94 0.000075 2 Cl f 1
- 95 0.000017 2 Cl f 2
- 96 -0.000014 2 Cl f 3
- 97 1.000072 3 Cl s
- 98 0.937907 3 Cl s
- 99 0.589732 3 Cl s
- 100 0.097046 3 Cl s
- 101 0.336649 3 Cl s
- 102 -0.012604 3 Cl s
- 103 0.968571 3 Cl px
- 104 0.970090 3 Cl py
- 105 0.969612 3 Cl pz
- 106 0.435702 3 Cl px
- 107 0.523409 3 Cl py
- 108 0.480593 3 Cl pz
- 109 0.161100 3 Cl px
- 110 0.194349 3 Cl py
- 111 0.175500 3 Cl pz
- 112 0.156853 3 Cl px
- 113 0.235628 3 Cl py
- 114 0.218762 3 Cl pz
- 115 -0.001168 3 Cl px
- 116 0.001683 3 Cl py
- 117 0.001421 3 Cl pz
- 118 0.002028 3 Cl d -2
- 119 0.000777 3 Cl d -1
- 120 0.000496 3 Cl d 0
- 121 0.002384 3 Cl d 1
- 122 0.001539 3 Cl d 2
- 123 0.005545 3 Cl d -2
- 124 0.002161 3 Cl d -1
- 125 0.001832 3 Cl d 0
- 126 0.005536 3 Cl d 1
- 127 0.004628 3 Cl d 2
- 128 -0.002841 3 Cl d -2
- 129 -0.000923 3 Cl d -1
- 130 -0.000147 3 Cl d 0
- 131 -0.001143 3 Cl d 1
- 132 0.000125 3 Cl d 2
- 133 0.000532 3 Cl f -3
- 134 0.000574 3 Cl f -2
- 135 0.000049 3 Cl f -1
- 136 0.000262 3 Cl f 0
- 137 0.000222 3 Cl f 1
- 138 0.000458 3 Cl f 2
- 139 0.000331 3 Cl f 3
- 140 -0.000010 3 Cl f -3
- 141 0.000073 3 Cl f -2
- 142 0.000058 3 Cl f -1
- 143 -0.000001 3 Cl f 0
- 144 0.000256 3 Cl f 1
- 145 0.000215 3 Cl f 2
- 146 0.000334 3 Cl f 3
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
- 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
- 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
- Mulliken analysis of the beta density
- -------------------------------------
- Bfn. Population Atom+Function
- ---------------------------------
- 1 0.977744 1 C s
- 2 0.503401 1 C s
- 3 0.107583 1 C s
- 4 0.326490 1 C s
- 5 0.040652 1 C s
- 6 0.076554 1 C px
- 7 0.150158 1 C py
- 8 0.041527 1 C pz
- 9 0.176100 1 C px
- 10 0.297910 1 C py
- 11 0.103480 1 C pz
- 12 0.039049 1 C px
- 13 0.098280 1 C py
- 14 0.041141 1 C pz
- 15 0.002344 1 C px
- 16 0.001030 1 C py
- 17 0.001702 1 C pz
- 18 0.003163 1 C d -2
- 19 0.001565 1 C d -1
- 20 0.001089 1 C d 0
- 21 0.001582 1 C d 1
- 22 0.001424 1 C d 2
- 23 0.018875 1 C d -2
- 24 0.011893 1 C d -1
- 25 0.009983 1 C d 0
- 26 0.010375 1 C d 1
- 27 0.014031 1 C d 2
- 28 -0.001629 1 C d -2
- 29 0.000813 1 C d -1
- 30 -0.000539 1 C d 0
- 31 -0.002394 1 C d 1
- 32 -0.003928 1 C d 2
- 33 0.000788 1 C f -3
- 34 0.000754 1 C f -2
- 35 0.000351 1 C f -1
- 36 0.000319 1 C f 0
- 37 0.000484 1 C f 1
- 38 0.000440 1 C f 2
- 39 0.000745 1 C f 3
- 40 0.002861 1 C f -3
- 41 0.001468 1 C f -2
- 42 0.001957 1 C f -1
- 43 0.000411 1 C f 0
- 44 0.001246 1 C f 1
- 45 0.001217 1 C f 2
- 46 0.002691 1 C f 3
- 47 1.000072 2 Cl s
- 48 0.937907 2 Cl s
- 49 0.589730 2 Cl s
- 50 0.097046 2 Cl s
- 51 0.336710 2 Cl s
- 52 -0.012573 2 Cl s
- 53 0.969355 2 Cl px
- 54 0.969029 2 Cl py
- 55 0.969892 2 Cl pz
- 56 0.476823 2 Cl px
- 57 0.467633 2 Cl py
- 58 0.495254 2 Cl pz
- 59 0.175987 2 Cl px
- 60 0.174136 2 Cl py
- 61 0.180809 2 Cl pz
- 62 0.202633 2 Cl px
- 63 0.173733 2 Cl py
- 64 0.235109 2 Cl pz
- 65 0.001627 2 Cl px
- 66 -0.002095 2 Cl py
- 67 0.002422 2 Cl pz
- 68 0.003090 2 Cl d -2
- 69 0.001308 2 Cl d -1
- 70 0.000723 2 Cl d 0
- 71 0.001001 2 Cl d 1
- 72 0.001090 2 Cl d 2
- 73 0.006556 2 Cl d -2
- 74 0.003121 2 Cl d -1
- 75 0.002109 2 Cl d 0
- 76 0.002990 2 Cl d 1
- 77 0.004909 2 Cl d 2
- 78 -0.001679 2 Cl d -2
- 79 -0.000385 2 Cl d -1
- 80 -0.000757 2 Cl d 0
- 81 -0.000457 2 Cl d 1
- 82 -0.001647 2 Cl d 2
- 83 0.000441 2 Cl f -3
- 84 0.000605 2 Cl f -2
- 85 0.000168 2 Cl f -1
- 86 0.000255 2 Cl f 0
- 87 0.000125 2 Cl f 1
- 88 0.000188 2 Cl f 2
- 89 0.000643 2 Cl f 3
- 90 0.000417 2 Cl f -3
- 91 0.000210 2 Cl f -2
- 92 0.000203 2 Cl f -1
- 93 0.000019 2 Cl f 0
- 94 0.000075 2 Cl f 1
- 95 0.000017 2 Cl f 2
- 96 -0.000014 2 Cl f 3
- 97 1.000072 3 Cl s
- 98 0.937907 3 Cl s
- 99 0.589732 3 Cl s
- 100 0.097046 3 Cl s
- 101 0.336649 3 Cl s
- 102 -0.012604 3 Cl s
- 103 0.968571 3 Cl px
- 104 0.970090 3 Cl py
- 105 0.969612 3 Cl pz
- 106 0.435702 3 Cl px
- 107 0.523409 3 Cl py
- 108 0.480593 3 Cl pz
- 109 0.161100 3 Cl px
- 110 0.194349 3 Cl py
- 111 0.175500 3 Cl pz
- 112 0.156853 3 Cl px
- 113 0.235628 3 Cl py
- 114 0.218762 3 Cl pz
- 115 -0.001168 3 Cl px
- 116 0.001683 3 Cl py
- 117 0.001421 3 Cl pz
- 118 0.002028 3 Cl d -2
- 119 0.000777 3 Cl d -1
- 120 0.000496 3 Cl d 0
- 121 0.002384 3 Cl d 1
- 122 0.001539 3 Cl d 2
- 123 0.005545 3 Cl d -2
- 124 0.002161 3 Cl d -1
- 125 0.001832 3 Cl d 0
- 126 0.005536 3 Cl d 1
- 127 0.004628 3 Cl d 2
- 128 -0.002841 3 Cl d -2
- 129 -0.000923 3 Cl d -1
- 130 -0.000147 3 Cl d 0
- 131 -0.001143 3 Cl d 1
- 132 0.000125 3 Cl d 2
- 133 0.000532 3 Cl f -3
- 134 0.000574 3 Cl f -2
- 135 0.000049 3 Cl f -1
- 136 0.000262 3 Cl f 0
- 137 0.000222 3 Cl f 1
- 138 0.000458 3 Cl f 2
- 139 0.000331 3 Cl f 3
- 140 -0.000010 3 Cl f -3
- 141 0.000073 3 Cl f -2
- 142 0.000058 3 Cl f -1
- 143 -0.000001 3 Cl f 0
- 144 0.000256 3 Cl f 1
- 145 0.000215 3 Cl f 2
- 146 0.000334 3 Cl f 3
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
- 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
- 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
- Mulliken analysis of the spin density
- -------------------------------------
- Bfn. Population Atom+Function
- ---------------------------------
- 1 0.000000 1 C s
- 2 0.000000 1 C s
- 3 0.000000 1 C s
- 4 -0.000000 1 C s
- 5 -0.000000 1 C s
- 6 0.000000 1 C px
- 7 -0.000000 1 C py
- 8 0.000000 1 C pz
- 9 0.000000 1 C px
- 10 0.000000 1 C py
- 11 0.000000 1 C pz
- 12 -0.000000 1 C px
- 13 0.000000 1 C py
- 14 -0.000000 1 C pz
- 15 -0.000000 1 C px
- 16 0.000000 1 C py
- 17 -0.000000 1 C pz
- 18 -0.000000 1 C d -2
- 19 -0.000000 1 C d -1
- 20 -0.000000 1 C d 0
- 21 -0.000000 1 C d 1
- 22 -0.000000 1 C d 2
- 23 0.000000 1 C d -2
- 24 0.000000 1 C d -1
- 25 0.000000 1 C d 0
- 26 0.000000 1 C d 1
- 27 0.000000 1 C d 2
- 28 0.000000 1 C d -2
- 29 0.000000 1 C d -1
- 30 0.000000 1 C d 0
- 31 0.000000 1 C d 1
- 32 0.000000 1 C d 2
- 33 0.000000 1 C f -3
- 34 0.000000 1 C f -2
- 35 0.000000 1 C f -1
- 36 -0.000000 1 C f 0
- 37 -0.000000 1 C f 1
- 38 0.000000 1 C f 2
- 39 0.000000 1 C f 3
- 40 -0.000000 1 C f -3
- 41 0.000000 1 C f -2
- 42 0.000000 1 C f -1
- 43 -0.000000 1 C f 0
- 44 0.000000 1 C f 1
- 45 0.000000 1 C f 2
- 46 0.000000 1 C f 3
- 47 0.000000 2 Cl s
- 48 0.000000 2 Cl s
- 49 0.000000 2 Cl s
- 50 0.000000 2 Cl s
- 51 -0.000000 2 Cl s
- 52 -0.000000 2 Cl s
- 53 0.000000 2 Cl px
- 54 0.000000 2 Cl py
- 55 0.000000 2 Cl pz
- 56 0.000000 2 Cl px
- 57 0.000000 2 Cl py
- 58 0.000000 2 Cl pz
- 59 -0.000000 2 Cl px
- 60 -0.000000 2 Cl py
- 61 -0.000000 2 Cl pz
- 62 0.000000 2 Cl px
- 63 0.000000 2 Cl py
- 64 -0.000000 2 Cl pz
- 65 0.000000 2 Cl px
- 66 0.000000 2 Cl py
- 67 0.000000 2 Cl pz
- 68 -0.000000 2 Cl d -2
- 69 -0.000000 2 Cl d -1
- 70 -0.000000 2 Cl d 0
- 71 0.000000 2 Cl d 1
- 72 -0.000000 2 Cl d 2
- 73 0.000000 2 Cl d -2
- 74 0.000000 2 Cl d -1
- 75 0.000000 2 Cl d 0
- 76 0.000000 2 Cl d 1
- 77 0.000000 2 Cl d 2
- 78 0.000000 2 Cl d -2
- 79 0.000000 2 Cl d -1
- 80 0.000000 2 Cl d 0
- 81 -0.000000 2 Cl d 1
- 82 0.000000 2 Cl d 2
- 83 0.000000 2 Cl f -3
- 84 0.000000 2 Cl f -2
- 85 0.000000 2 Cl f -1
- 86 0.000000 2 Cl f 0
- 87 0.000000 2 Cl f 1
- 88 -0.000000 2 Cl f 2
- 89 0.000000 2 Cl f 3
- 90 -0.000000 2 Cl f -3
- 91 0.000000 2 Cl f -2
- 92 0.000000 2 Cl f -1
- 93 0.000000 2 Cl f 0
- 94 0.000000 2 Cl f 1
- 95 0.000000 2 Cl f 2
- 96 0.000000 2 Cl f 3
- 97 0.000000 3 Cl s
- 98 -0.000000 3 Cl s
- 99 0.000000 3 Cl s
- 100 -0.000000 3 Cl s
- 101 0.000000 3 Cl s
- 102 0.000000 3 Cl s
- 103 0.000000 3 Cl px
- 104 -0.000000 3 Cl py
- 105 0.000000 3 Cl pz
- 106 -0.000000 3 Cl px
- 107 0.000000 3 Cl py
- 108 0.000000 3 Cl pz
- 109 0.000000 3 Cl px
- 110 0.000000 3 Cl py
- 111 -0.000000 3 Cl pz
- 112 0.000000 3 Cl px
- 113 -0.000000 3 Cl py
- 114 -0.000000 3 Cl pz
- 115 0.000000 3 Cl px
- 116 -0.000000 3 Cl py
- 117 -0.000000 3 Cl pz
- 118 -0.000000 3 Cl d -2
- 119 -0.000000 3 Cl d -1
- 120 0.000000 3 Cl d 0
- 121 0.000000 3 Cl d 1
- 122 0.000000 3 Cl d 2
- 123 0.000000 3 Cl d -2
- 124 0.000000 3 Cl d -1
- 125 0.000000 3 Cl d 0
- 126 0.000000 3 Cl d 1
- 127 -0.000000 3 Cl d 2
- 128 0.000000 3 Cl d -2
- 129 0.000000 3 Cl d -1
- 130 -0.000000 3 Cl d 0
- 131 -0.000000 3 Cl d 1
- 132 -0.000000 3 Cl d 2
- 133 -0.000000 3 Cl f -3
- 134 0.000000 3 Cl f -2
- 135 0.000000 3 Cl f -1
- 136 -0.000000 3 Cl f 0
- 137 0.000000 3 Cl f 1
- 138 -0.000000 3 Cl f 2
- 139 0.000000 3 Cl f 3
- 140 0.000000 3 Cl f -3
- 141 0.000000 3 Cl f -2
- 142 -0.000000 3 Cl f -1
- 143 0.000000 3 Cl f 0
- 144 -0.000000 3 Cl f 1
- 145 -0.000000 3 Cl f 2
- 146 0.000000 3 Cl f 3
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 C 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
- 2 Cl 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00
- 3 Cl 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
- Multipole analysis of the density wrt the origin
- ------------------------------------------------
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
- 1 1 0 0 0.053103 0.026552 0.026552 0.000000
- 1 0 1 0 -0.295498 -0.147749 -0.147749 -0.000000
- 1 0 0 1 0.031685 0.015843 0.015843 0.000000
- 2 2 0 0 -22.357981 -99.261018 -99.261018 176.164055
- 2 1 1 0 0.437030 -19.194915 -19.194915 38.826860
- 2 1 0 1 0.074150 -52.527137 -52.527137 105.128423
- 2 0 2 0 -24.690885 -26.336599 -26.336599 27.982312
- 2 0 1 1 0.260767 -11.455006 -11.455006 23.170779
- 2 0 0 2 -22.437958 -42.587425 -42.587425 62.736892
- Wrote molecular orbitals to ./dccsinglet.movecs
- Parallel integral file used 1303 records with 0 large values
- Read molecular orbitals from ./dccsinglet.movecs
- Read molecular orbitals from ./dccsinglet.movecs
- Schwarz integral screening summary
- ----------------------------------
- No. of atom pairs = 6
- No. of shell pairs = 1081
- Atomic screening
- value no. value no. value no. value no.
- -------- ------ -------- ------ -------- ------ -------- ------
- 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
- 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
- 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
- 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
- Shell screening
- value no. value no. value no. value no.
- -------- ------ -------- ------ -------- ------ -------- ------
- 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
- 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
- 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
- 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
- NWChem Extensible Many-Electron Theory Module
- ---------------------------------------------
- ======================================================
- This portion of the program was automatically
- generated by a Tensor Contraction Engine (TCE).
- The development of this portion of the program
- and TCE was supported by US Department of Energy,
- Office of Science, Office of Basic Energy Science.
- TCE is a product of Battelle and PNNL.
- Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
- ======================================================
- General Information
- -------------------
- Number of processors : 2
- Wavefunction type : Unrestricted Hartree-Fock
- No. of electrons : 40
- Alpha electrons : 20
- Beta electrons : 20
- No. of orbitals : 292
- Alpha orbitals : 146
- Beta orbitals : 146
- Alpha frozen cores : 0
- Beta frozen cores : 0
- Alpha frozen virtuals : 0
- Beta frozen virtuals : 0
- Spin multiplicity : singlet
- Number of AO functions : 146
- Number of AO shells : 46
- Use of symmetry is : off
- Symmetry adaption is : off
- Schwarz screening : 0.10D-09
- Correlation Information
- -----------------------
- Calculation type : Coupled-cluster singles & doubles
- Perturbative correction : none
- Max iterations : 100
- Residual threshold : 0.10D-06
- T(0) DIIS level shift : 0.00D+00
- L(0) DIIS level shift : 0.00D+00
- T(1) DIIS level shift : 0.00D+00
- L(1) DIIS level shift : 0.00D+00
- T(R) DIIS level shift : 0.00D+00
- T(I) DIIS level shift : 0.00D+00
- CC-T/L Amplitude update : 5-th order DIIS
- I/O scheme : Shared File Library
- L-threshold : 0.10D-06
- EOM-threshold : 0.10D-06
- no EOMCCSD initial starts read in
- TCE RESTART OPTIONS
- READ_INT: F
- WRITE_INT: F
- READ_TA: F
- WRITE_TA: F
- READ_XA: F
- WRITE_XA: F
- READ_IN3: F
- WRITE_IN3: F
- SLICE: F
- XMEM: 0
- D4D5: F
- Memory Information
- ------------------
- Available GA space size is 943675768 doubles
- Available MA space size is 419423996 doubles
- Maximum block size 36 doubles
- tile_dim = 32
- Block Spin Irrep Size Offset Alpha
- -------------------------------------------------
- 1 alpha a 20 doubles 0 1
- 2 beta a 20 doubles 20 2
- 3 alpha a 31 doubles 40 3
- 4 alpha a 32 doubles 71 4
- 5 alpha a 31 doubles 103 5
- 6 alpha a 32 doubles 134 6
- 7 beta a 31 doubles 166 7
- 8 beta a 32 doubles 197 8
- 9 beta a 31 doubles 229 9
- 10 beta a 32 doubles 260 10
- Global files accessible by all nodes assumed
- 1:Floating Point Exception error, status=: 8
- (rank:1 hostname:mbe-laptop pid:17964):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigFpeHandler():249 cond:0
- 0:Terminate signal was sent, status=: 15
- (rank:0 hostname:mbe-laptop pid:17963):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
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