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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test025.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test025.input.5926
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:30:34 2016 

++ ---------   Input file   ---------

  &SEWARD &END
    Title
    acetaldehyde
    Basis set
    H.ANO-S...2s.
    H1               0.0151760290        0.0000088544       -2.9110013387
    H2              -2.0873396672        0.0000037621        2.5902220967
    H3              -3.4601725077       -1.6628370597        0.0320271859
    H4              -3.4601679801        1.6628382651        0.0320205364
    End of basis
    Basis set
    C.ANO-S...3s2p.
    C5               0.1727682300       -0.0000045651       -0.8301598059
    C6              -2.3763311896        0.0000001634        0.5600567139
    End of basis
    Basis set
    O.ANO-S...3s2p.
    O                2.2198078005        0.0000024315        0.2188182082
    End of basis
    RF-Input
    PCM-model
    End of RF-Input
  &SCF &END
    Title
    aceton
    ITERATIONS
      50
    Occupied
      12

-- ----------------------------------

--- Start Module: seward at Fri Oct  7 14:30:34 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:30:34 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Reaction Field integrals (PCM)
                  Two-Electron Repulsion integrals
 
 Title:
                                          acetaldehyde                                  
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 
 
 
                    Character Table for C1 
 
                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
 
      Basis set label:H.ANO-S...2S...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       7       2        X                  
      Basis set label:C.ANO-S...3S2P...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X                  
         p       6       2        X                  
      Basis set label:O.ANO-S...3S2P...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X                  
         p       6       2        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               0.015176       0.000009      -2.911001              0.008031       0.000005      -1.540436
        2      H2              -2.087340       0.000004       2.590222             -1.104573       0.000002       1.370687
        3      H3              -3.460173      -1.662837       0.032027             -1.831044      -0.879935       0.016948
        4      H4              -3.460168       1.662838       0.032021             -1.831042       0.879936       0.016945
        5      C5               0.172768      -0.000005      -0.830160              0.091425      -0.000002      -0.439302
        6      C6              -2.376331       0.000000       0.560057             -1.257500       0.000000       0.296369
        7      O                2.219808       0.000002       0.218818              1.174672       0.000001       0.115794
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H2            3 H3            4 H4            5 C5            6 C6    
    1 H1       0.000000
    2 H2       5.889315        0.000000
    3 H3       4.848146        3.345754        0.000000
    4 H4       4.848133        3.345754        3.325675        0.000000
    5 C5       2.086801        4.099646        4.087375        4.087374        0.000000
    6 C6       4.215157        2.050631        2.053912        2.053912        2.903551        0.000000
    7 O        3.828338        4.916816        5.921326        5.921321        2.300158        4.608789
 
               7 O     
    7 O        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H2            3 H3            4 H4            5 C5            6 C6    
    1 H1       0.000000
    2 H2       3.116491        0.000000
    3 H3       2.565528        1.770497        0.000000
    4 H4       2.565522        1.770497        1.759872        0.000000
    5 C5       1.104287        2.169439        2.162946        2.162945        0.000000
    6 C6       2.230565        1.085147        1.086883        1.086883        1.536493        0.000000
    7 O        2.025869        2.601867        3.133431        3.133428        1.217191        2.438866
 
               7 O     
    7 O        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      1 H1       5 C5       6 C6       114.28
                      1 H1       5 C5       7 O        121.46
                      6 C6       5 C5       7 O        124.26
                      2 H2       6 C6       3 H3       109.20
                      2 H2       6 C6       4 H4       109.20
                      2 H2       6 C6       5 C5       110.51
                      3 H3       6 C6       4 H4       108.11
                      3 H3       6 C6       5 C5       109.89
                      4 H4       6 C6       5 C5       109.89
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           1 H1       5 C5       6 C6       2 H2        114.28   110.51  -180.00
           1 H1       5 C5       6 C6       3 H3        114.28   109.89    59.42
           1 H1       5 C5       6 C6       4 H4        114.28   109.89   -59.42
           2 H2       6 C6       5 C5       7 O         110.51   124.26     0.00
           3 H3       6 C6       5 C5       7 O         109.89   124.26  -120.58
           4 H4       6 C6       5 C5       7 O         109.89   124.26   120.58
 
 
            Nuclear Potential Energy             69.04776381 au
 
 
      Basis set specifications :
      Symmetry species         a  
      Basis functions           35
 
--- Stop Module:  seward at Fri Oct  7 14:30:36 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:30:36 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:30:36 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    acetaldehyde                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:30:34 2016        
 
 
       Title:
        aceton                                                                  
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.00803   0.00000  -1.54044
       2   H2        -1.10457   0.00000   1.37069
       3   H3        -1.83104  -0.87994   0.01695
       4   H4        -1.83104   0.87994   0.01694
       5   C5         0.09143   0.00000  -0.43930
       6   C6        -1.25750   0.00000   0.29637
       7   O          1.17467   0.00000   0.11579
      --------------------------------------------
      Nuclear repulsion energy =   69.047764
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals             12
      Secondary orbitals            23
      Deleted orbitals               0
      Total number of orbitals      35
      Number of basis functions     35
 
      Molecular charge                           0.000
 
 
      Polarizable Continuum Model (PCM) activated
      Solvent:
      Version: Dielectric
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               50
      Maximum number of NDDO SCF iterations            50
      Maximum number of HF  SCF iterations             50
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -152.30995740   -227.93322438     63.02214239  0.00E+00   0.61E+00*  0.17E+00*   0.65E+01   0.27E+02   NoneDa    2.
   2   -152.66375462   -230.94941007     65.68453086 -0.35E+00*  0.43E+00*  0.17E+00*   0.29E+01   0.29E+01   Damp      2.
   3   -152.76767651   -231.92622240     66.55742131 -0.10E+00*  0.12E+00*  0.81E-01*   0.11E+01   0.63E+00   Damp      2.
   4   -152.85589394   -230.64951090     65.19249237 -0.88E-01*  0.10E+00*  0.81E-01*   0.40E+00   0.53E+00   QNRc2D    1.
   5   -152.86742929   -231.13188375     65.66332988 -0.12E-01*  0.94E-02*  0.34E-02*   0.91E-01   0.92E-01   QNRc2D    2.
   6   -152.86765870   -231.14234801     65.67356473 -0.23E-03*  0.74E-02*  0.16E-02*   0.39E-01   0.22E-01   QNRc2D    2.
   7   -152.86771171   -231.13721420     65.66837791 -0.53E-04*  0.13E-02*  0.44E-03*   0.96E-02   0.63E-02   QNRc2D    2.
   8   -152.86771414   -231.14316807     65.67432935 -0.24E-05*  0.54E-03*  0.12E-03    0.50E-02   0.33E-02   QNRc2D    1.
   9   -152.86771453   -231.14115446     65.67231534 -0.39E-06*  0.11E-03*  0.29E-04    0.14E-02   0.72E-03   QNRc2D    2.
  10   -152.86771455   -231.14080662     65.67196749 -0.17E-07*  0.19E-04   0.64E-05    0.24E-03   0.53E-04   QNRc2D    1.
  11   -152.86771455   -231.14096071     65.67212158 -0.60E-09   0.50E-05   0.19E-05    0.57E-04   0.34E-04   QNRc2D    2.
 
       Convergence after 11 Macro Iterations and  1 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -152.8677145509
      One-electron energy                            -231.1409607138
      Two-electron energy                              65.6721215800
      Nuclear repulsion energy                         12.6011245828
      Kinetic energy (interpolated)                   153.0726253523
      Virial theorem                                    0.9986613491
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000019325
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -20.5735  -11.3713  -11.2429   -1.4312   -1.0192   -0.8150   -0.6872   -0.6333   -0.6080   -0.5610
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 H1    1s      0.0006    0.0008   -0.0002   -0.0089   -0.0951   -0.2069   -0.1737    0.0535    0.0000   -0.1395
        2 H1    2s      0.0003   -0.0001   -0.0002    0.0279    0.0002    0.1194    0.0422   -0.0060    0.0000    0.0245
        3 H2    1s      0.0004    0.0000   -0.0011   -0.0101   -0.1363    0.1287    0.0069   -0.1514    0.0000   -0.4004
        4 H2    2s      0.0003    0.0001   -0.0002   -0.0048    0.0350   -0.0398   -0.0309    0.0291    0.0000    0.0814
        5 H3    1s     -0.0001    0.0001   -0.0011   -0.0098   -0.1496    0.0822   -0.1346   -0.0910    0.2749    0.1946
        6 H3    2s     -0.0001    0.0002   -0.0003   -0.0038    0.0312   -0.0361    0.0180    0.0110   -0.0631   -0.0461
        7 H4    1s     -0.0001    0.0001   -0.0011   -0.0098   -0.1496    0.0822   -0.1346   -0.0910   -0.2750    0.1946
        8 H4    2s     -0.0001    0.0002   -0.0003   -0.0038    0.0312   -0.0361    0.0180    0.0110    0.0631   -0.0461
        9 C5    1s     -0.0002    0.9997    0.0021    0.0429    0.0156    0.0133   -0.0007    0.0052    0.0000   -0.0046
       10 C5    2s     -0.0010   -0.0002   -0.0013   -0.2859   -0.2970   -0.5239    0.1635    0.1045    0.0000   -0.0491
       11 C5    3s     -0.0006   -0.0023   -0.0006    0.0613    0.0229    0.0326   -0.0176    0.0442    0.0000   -0.0215
       12 C5    2px     0.0005    0.0012    0.0006   -0.1514    0.1870   -0.0092   -0.0073   -0.4345    0.0000    0.0565
       13 C5    3px     0.0003   -0.0002    0.0003    0.0743   -0.0640   -0.0098   -0.0395    0.1411    0.0000   -0.0342
       14 C5    2py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.2828    0.0000
       15 C5    3py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0558    0.0000
       16 C5    2pz     0.0005    0.0001   -0.0005   -0.0505   -0.0378    0.2956    0.4149    0.0379    0.0000    0.1713
       17 C5    3pz     0.0004   -0.0005   -0.0004    0.0686   -0.0109   -0.0012   -0.1055    0.0179    0.0000   -0.0326
       18 C6    1s      0.0000    0.0025   -0.9995    0.0019    0.0502   -0.0156    0.0008   -0.0036    0.0000    0.0001
       19 C6    2s      0.0002    0.0016    0.0008   -0.0610   -0.5360    0.2445   -0.0881   -0.1070    0.0000   -0.0051
       20 C6    3s      0.0001    0.0008    0.0033   -0.0048    0.0645   -0.0191   -0.0041   -0.0118    0.0000    0.0008
       21 C6    2px     0.0000    0.0010    0.0001   -0.0455   -0.0292   -0.1422    0.2384    0.2291    0.0000   -0.2813
       22 C6    3px     0.0000    0.0007    0.0002   -0.0168    0.0248    0.0084   -0.0587   -0.0697    0.0000    0.0310
       23 C6    2py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.5017    0.0000
       24 C6    3py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0681    0.0000
       25 C6    2pz    -0.0005   -0.0004    0.0000    0.0054    0.0302    0.1180    0.0963   -0.2284    0.0000   -0.5165
       26 C6    3pz    -0.0004   -0.0001   -0.0002   -0.0117   -0.0117   -0.0271    0.0155    0.0304    0.0000    0.0576
       27 O     1s     -1.0000   -0.0003    0.0000    0.0215    0.0022    0.0122   -0.0182    0.0193    0.0000   -0.0034
       28 O     2s     -0.0008    0.0005    0.0001   -0.7364    0.2439    0.3844   -0.3305    0.3009    0.0000   -0.0444
       29 O     3s      0.0003    0.0000    0.0000    0.0202    0.0110    0.0342   -0.0472    0.0501    0.0000   -0.0112
       30 O     2px     0.0010   -0.0003    0.0000    0.1433    0.0426    0.1467   -0.5098    0.2808    0.0000   -0.2544
       31 O     3px    -0.0010    0.0004    0.0000   -0.0667   -0.0036   -0.0122    0.0458   -0.0427    0.0000    0.0118
       32 O     2py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.3604    0.0000
       33 O     3py     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0070    0.0000
       34 O     2pz     0.0004   -0.0001    0.0000    0.0689   -0.0114    0.2006    0.1807    0.5122    0.0000    0.0261
       35 O     3pz    -0.0006    0.0002    0.0001   -0.0366    0.0074   -0.0352    0.0049   -0.0229    0.0000    0.0026
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy       -0.5186   -0.4372    0.1116    0.1318    0.1679    0.2132    0.2652    0.2958    0.3193    0.3268
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 H1    1s      0.0000   -0.3883    0.0001   -0.3763   -0.2020    0.2842    0.0001    0.8023    0.0003   -0.1841
        2 H1    2s      0.0000   -0.0058    0.0001   -0.3434   -0.1849    0.2215    0.0000    0.5689    0.0002   -0.0697
        3 H2    1s      0.0000   -0.0946    0.0000   -0.5580    0.1006    0.5046    0.0000   -0.3734    0.0007   -2.2511
        4 H2    2s      0.0000    0.0024    0.0000   -0.4143    0.0842    0.1521    0.0000   -0.2257    0.0004   -1.1514
        5 H3    1s     -0.2197   -0.0689   -0.2921   -0.6761   -0.1482   -0.3169   -0.2839   -0.5913    2.2606    1.0140
        6 H3    2s      0.0445    0.0055   -0.0768   -0.4800   -0.0446   -0.1291   -0.0095   -0.2393    1.2674    0.5587
        7 H4    1s      0.2197   -0.0690    0.2919   -0.6761   -0.1483   -0.3172    0.2838   -0.5915   -2.2613    1.0124
        8 H4    2s     -0.0445    0.0055    0.0767   -0.4800   -0.0447   -0.1292    0.0094   -0.2394   -1.2678    0.5578
        9 C5    1s      0.0000   -0.0002    0.0000    0.0485    0.1744   -0.1329    0.0000    0.1255    0.0000   -0.0326
       10 C5    2s      0.0000    0.0190    0.0000    0.3523    1.2197   -0.9478    0.0000    0.8062    0.0000   -0.2250
       11 C5    3s      0.0000   -0.0083    0.0000    0.1329    0.4759   -0.3248    0.0000    0.2582   -0.0001   -0.0008
       12 C5    2px     0.0000   -0.1795   -0.0002   -0.0939   -0.8628   -0.5674    0.0000    0.4511    0.0002   -0.6154
       13 C5    3px     0.0000    0.0052   -0.0002   -0.0982   -0.6953   -0.5558    0.0000    0.7394    0.0001   -0.4440
       14 C5    2py    -0.3285    0.0001   -1.1930    0.0000    0.0001    0.0000    0.4650    0.0000   -0.7957   -0.0003
       15 C5    3py     0.0616    0.0000   -0.5622    0.0000    0.0000   -0.0001   -0.1702   -0.0001   -1.1111   -0.0003
       16 C5    2pz     0.0001    0.2823    0.0001   -0.4156    0.2100   -0.1117    0.0001    0.8066    0.0005   -0.9616
       17 C5    3pz     0.0000   -0.0264    0.0001   -0.2141    0.3994   -0.3702    0.0001    0.3077    0.0006   -1.2588
       18 C6    1s      0.0000    0.0069    0.0000    0.2012   -0.1555   -0.0069    0.0000    0.1223    0.0000    0.0271
       19 C6    2s      0.0000    0.1576   -0.0001    1.4525   -1.1053   -0.0103    0.0000    0.7130   -0.0001    0.1658
       20 C6    3s      0.0000    0.0159    0.0000    0.5756   -0.4463   -0.0242    0.0000    0.2982    0.0000    0.0607
       21 C6    2px     0.0000    0.3452   -0.0001   -0.3709   -0.6957   -0.0005    0.0000   -1.0964   -0.0003    0.8796
       22 C6    3px     0.0000   -0.0173   -0.0001   -0.1766   -0.7326   -0.1859    0.0000   -1.3081   -0.0002    0.7636
       23 C6    2py     0.3642    0.0000    0.1355    0.0000    0.0000    0.0001   -0.3831    0.0001    2.3651    0.0008
       24 C6    3py    -0.0198    0.0000    0.0731    0.0000    0.0001    0.0001   -0.9715    0.0001    1.9899    0.0006
       25 C6    2pz     0.0000   -0.1705    0.0000    0.2277    0.2924   -0.2754    0.0000    0.1368   -0.0007    2.0010
       26 C6    3pz     0.0000    0.0225    0.0000    0.1583    0.3501   -0.4836    0.0000   -0.0867   -0.0006    2.0514
       27 O     1s      0.0000    0.0013    0.0000    0.0322    0.0415    0.1055    0.0000   -0.0786    0.0000    0.0891
       28 O     2s      0.0000    0.0093    0.0001    0.2756    0.3415    0.8161    0.0000   -0.5496   -0.0002    0.6208
       29 O     3s      0.0000    0.0030    0.0000    0.0861    0.1175    0.2787    0.0000   -0.2003   -0.0001    0.2385
       30 O     2px     0.0000    0.3998    0.0000   -0.0446    0.1408   -0.1812    0.0000    0.1162    0.0001   -0.0891
       31 O     3px     0.0000    0.0473    0.0000   -0.0438    0.0527   -0.1875    0.0000    0.1517    0.0001   -0.2058
       32 O     2py    -0.7051    0.0000    0.8168    0.0000   -0.0001    0.0000   -0.1034    0.0000    0.1300    0.0001
       33 O     3py    -0.0499    0.0000    0.3381    0.0000    0.0000    0.0000   -0.0938    0.0000    0.1872    0.0001
       34 O     2pz    -0.0001   -0.7580   -0.0001    0.1341   -0.1200   -0.0944    0.0000    0.1316   -0.0001    0.0137
       35 O     3pz     0.0000   -0.0882    0.0000    0.0486   -0.1049   -0.0582    0.0000    0.0256    0.0000   -0.0818
 
          Orbital       21        22        23        24
          Energy        0.3546    0.4169    0.4642    0.5930
          Occ. No.      0.0000    0.0000    0.0000    0.0000
 
        1 H1    1s      0.4259    0.0009   -3.3518   -0.2269
        2 H1    2s      0.3519    0.0004   -1.7495    0.1394
        3 H2    1s      1.5904   -0.0003    1.0727   -0.1624
        4 H2    2s      1.1140   -0.0002    0.5466   -0.0697
        5 H3    1s     -1.0170   -0.8018    0.6549   -0.2323
        6 H3    2s     -0.6370   -0.6176    0.4532   -0.1373
        7 H4    1s     -1.0169    0.8015    0.6550   -0.2323
        8 H4    2s     -0.6369    0.6174    0.4532   -0.1373
        9 C5    1s     -0.0480    0.0000    0.1428    0.1094
       10 C5    2s     -0.4051   -0.0003    1.0650    1.0768
       11 C5    3s     -0.1768   -0.0001    0.4576    0.3483
       12 C5    2px    -0.0453   -0.0002    0.5091   -0.8445
       13 C5    3px     0.1173   -0.0002    0.7435   -0.3617
       14 C5    2py     0.0000   -0.0535   -0.0001    0.0000
       15 C5    3py     0.0000   -0.9662   -0.0003    0.0000
       16 C5    2pz     0.0569    0.0006   -2.4180    0.4257
       17 C5    3pz    -0.2050    0.0005   -2.1022   -0.1111
       18 C6    1s      0.0549    0.0000   -0.0173   -0.0762
       19 C6    2s      0.3485    0.0000   -0.2051   -0.6163
       20 C6    3s      0.1085    0.0000    0.0294    0.0862
       21 C6    2px    -0.6939   -0.0001    0.6594   -0.8039
       22 C6    3px    -0.4058   -0.0001    0.5858    0.3939
       23 C6    2py    -0.0001   -0.3611    0.0001    0.0000
       24 C6    3py     0.0000    0.3793    0.0002    0.0000
       25 C6    2pz    -0.9514    0.0001   -0.1484    0.5044
       26 C6    3pz    -0.0643    0.0000   -0.0408   -0.0171
       27 O     1s      0.0237    0.0000    0.0133   -0.0070
       28 O     2s      0.1799    0.0000    0.1033   -0.1074
       29 O     3s      0.0430    0.0000    0.0584    0.0380
       30 O     2px    -0.1461    0.0001   -0.2823    0.3067
       31 O     3px    -0.0262    0.0001   -0.2830    0.0262
       32 O     2py     0.0000    0.0124    0.0000    0.0000
       33 O     3py     0.0000   -0.1351   -0.0001    0.0000
       34 O     2pz    -0.0613   -0.0001    0.5238   -0.1238
       35 O     3pz     0.0423   -0.0001    0.0890    0.0083
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      H2      H3      H4      C5      C6      O     
      1s     0.7627  0.7959  0.7903  0.7903  1.9996  1.9993  2.0001
      2s     0.0248  0.0385  0.0410  0.0410  1.2054  1.1727  1.8594
      2px    0.0000  0.0000  0.0000  0.0000  0.7732  0.9828  1.4200
      2pz    0.0000  0.0000  0.0000  0.0000  1.0620  1.0996  1.8051
      2py    0.0000  0.0000  0.0000  0.0000  0.6083  1.1490  1.4290
      3s     0.0000  0.0000  0.0000  0.0000  0.0234 -0.0118 -0.0075
      3px    0.0000  0.0000  0.0000  0.0000  0.1189  0.0229 -0.0014
      3pz    0.0000  0.0000  0.0000  0.0000  0.0493  0.0055 -0.0392
      3py    0.0000  0.0000  0.0000  0.0000 -0.0125 -0.0087  0.0110
      Total  0.7875  0.8344  0.8313  0.8313  5.8277  6.4113  8.4765
 
      N-E    0.2125  0.1656  0.1687  0.1687  0.1723 -0.4113 -0.4765
 
      Total electronic charge=   24.000000
 
      Total            charge=    0.000000
 
      LoProp Charges per center                                                                                               
 

                   H1       H2       H3       H4       C5       C6       O     
      Nuclear      1.0000   1.0000   1.0000   1.0000   6.0000   6.0000   8.0000
      Electronic  -0.8777  -0.8575  -0.8427  -0.8427  -5.6773  -6.4044  -8.4978
 
      Total        0.1223   0.1425   0.1573   0.1573   0.3227  -0.4044  -0.4978
 
      Natural Bond Order Analysis
      Based on LoProp computed density
      -------------------------------------------------------------------------------------
      Atom A  Atom B  Bond Order | Atom A  Atom B  Bond Order
        H1          C5            1.000  |   H2          C6          0.985
        C5          O             1.000  |   H3          C6          0.990
        C5          C6            1.000  |   H4          C6          0.990
      -------------------------------------------------------------------------------------
      Atom A  Atom B  Atom C  Bond Order
        H1            C5            O               0.992
      -------------------------------------------------------------------------------------
      NBO located      8.000 core electrons.
      NBO located      1.947 lone pair electrons.
      NBO located     13.914 electrons involved in    7 bonds.
      The remaining    0.140 electrons are to be considered as diffuse
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=   -4.2966               Y=    0.0001               Z=   -1.7071           Total=    4.6233
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -23.1238              XY=    0.0001              XZ=   -0.9063              YY=  -18.4948
                    YZ=   -0.0001              ZZ=  -17.9276
      In traceless form (Debye*Ang)
                    XX=   -4.9126              XY=    0.0001              XZ=   -1.3595              YY=    2.0309
                    YZ=   -0.0002              ZZ=    2.8817
 
--- Stop Module:  scf at Fri Oct  7 14:30:39 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:30:40 2016 /rc=0 ---
--- Module auto spent 6 seconds