How to use MOPAC2012

How to run lanthanide complexes Sparkle calculations with MOPAC2012

To run a Sparkle calculation in MOPAC2012, create a data-file with extension .mop which describes a molecular system and specifies the type of calculation that is to be carried out.

The lanthanide sparkles are represented by their respective element symbols like any atom in MOPAC.

Sparkles are overall neutral species
When one uses a lanthanide as an element symbol in MOPAC2012, one is actually introducing an “overall neutral species” in the calculation, that is: a +3 charged sparkle plus three electrons which will be donated to the molecular orbitals of the organic part of the complex. If the whole complex is charged, then this must be indicated with the appropriate CHARGE keyword.

For a Sparkle/RM1 calculation, use the keywords RM1 and SPARKLE in the keyword line.

For a Sparkle/AM1 calculation, use the keywords AM1 and SPARKLE in the keyword line.

For a Sparkle/PM3 calculation, use the keywords PM3 and SPARKLE in the keyword line.

For a Sparkle/PM6 calculation, use the keywords PM6 and SPARKLE in the keyword line.

For a Sparkle/PM7 calculation, use the keyword SPARKLE in the keyword line.

Command MOPAC to run the calculation using that data-file.

Get the desired output on the system from the output files created by MOPAC. MOPAC2012 output files with extension .arc may be confused with some types of compressed files in some Windows systems. Be sure to open them with notepad, or a similar text editor.

MOPAC2012 Input (.mop) and output (.arc) files input and output files for the sample complex [Eu(TREN-1,2-HOIQO)(H2O)2] are provided in the other tabs.

	 
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD

 Eu     0.00000000 +0    0.0000000 +0    0.0000000 +0                         0.0000
  O     2.40130002 +1    0.0000000 +0    0.0000000 +0     1     0     0       0.0000
  O     2.41329998 +1   73.3188915 +1    0.0000000 +0     1     2     0       0.0000
  O     2.41560004 +1  136.1522283 +1 -148.2264506 +1     1     2     3       0.0000
  O     2.42759994 +1   75.8189429 +1  -83.0164816 +1     1     2     3       0.0000
  O     2.44019999 +1  140.7590793 +1   83.3544198 +1     1     2     3       0.0000
  O     2.45150000 +1   71.2951000 +1   75.1987247 +1     1     2     3       0.0000
  O     2.47349995 +1  134.0083389 +1  -35.3091509 +1     1     2     3       0.0000
  O     2.48696113 +1   68.6581933 +1 -162.4015166 +1     1     2     3       0.0000
  O     2.16879997 +1   65.0434958 +1  -94.6734992 +1     9     1     2       0.0000
  H     0.81019999 +1  122.2530042 +1  147.1422008 +1     7     1     2       0.0000
  H     0.68950001 +1  133.2503003 +1  147.0356821 +1     2     1     3       0.0000
  H     0.57640000 +1  113.5800958 +1  178.4175086 +1     3     1     2       0.0000
  H     0.98329994 +1  113.9415004 +1  -43.0679040 +1     4     1     2       0.0000
  H     0.96950005 +1  115.1860977 +1  -30.3621968 +1     8     1     2       0.0000
  H     0.87250004 +1  114.9867978 +1  -35.6161987 +1     6     1     2       0.0000
  O     2.17550006 +1   60.5321004 +1  176.0864888 +1    10     9     1       0.0000
  H     0.80340008 +1  132.9935008 +1  152.8898929 +1     5     1     2       0.0000
  H     0.69780005 +1  115.9063097 +1  -22.2332976 +1     5     1     2       0.0000
  N     1.21980000 +1   29.7419988 +1   -0.6267995 +1    17    10     9       0.0000
  C     1.43720000 +1  130.4953009 +1  -38.3812999 +1     7     1     2       0.0000
  H     0.98000002 +1  105.8232022 +1  175.4479078 +1    21     7     1       0.0000
  C     1.52600003 +1  110.5825972 +1   60.4642067 +1    21     7     1       0.0000
  H     0.94309999 +1  106.1633985 +1  167.3183064 +1    23    21     7       0.0000
  H     0.92780002 +1  113.8997972 +1   60.2373136 +1    23    21     7       0.0000
  C     1.45340000 +1  130.7516023 +1  -34.8440004 +1     2     1     3       0.0000
  H     0.90689997 +1  107.2520028 +1  173.0989738 +1    26     2     1       0.0000
  C     1.51440001 +1  108.6626981 +1   59.0992716 +1    26     2     1       0.0000
  H     0.88159993 +1  108.0089016 +1  166.0105842 +1    28    26     2       0.0000
  H     1.17030006 +1  114.2617003 +1   51.3837852 +1    28    26     2       0.0000
  C     1.44899997 +1  130.0770051 +1   35.0870969 +1     3     1     2       0.0000
  H     0.91129993 +1  108.3071080 +1  179.4605259 +1    31     3     1       0.0000
  C     1.50980008 +1  109.6185956 +1   64.6887254 +1    31     3     1       0.0000
  H     1.11140004 +1  105.7827986 +1  175.1525585 +1    33    31     3       0.0000
  H     0.97669999 +1  106.7832982 +1   51.7856672 +1    33    31     3       0.0000
  C     1.46529999 +1  129.7398984 +1  174.6964004 +1     4     1     2       0.0000
  H     0.88299993 +1  105.4104008 +1  177.8830777 +1    36     4     1       0.0000
  C     1.51180001 +1  109.0380987 +1  -63.6419240 +1    36     4     1       0.0000
  H     0.94920003 +1  110.9939003 +1  -57.3032390 +1    38    36     4       0.0000
  H     1.02760006 +1  109.8511971 +1 -163.7475376 +1    38    36     4       0.0000
  C     1.45909999 +1  129.4521028 +1 -175.0250988 +1     8     1     2       0.0000
  H     1.05990001 +1  115.5030038 +1  174.2325780 +1    41     8     1       0.0000
  C     1.52400004 +1  109.1722977 +1  -63.1240218 +1    41     8     1       0.0000
  H     0.84029998 +1  108.2275005 +1  -49.8496493 +1    43    41     8       0.0000
  H     0.82710001 +1  119.6902968 +1 -174.4842481 +1    43    41     8       0.0000
  C     1.47269998 +1  129.4425016 +1 -178.2413011 +1     6     1     2       0.0000
  H     1.11550003 +1  102.4762006 +1 -169.7391991 +1    46     6     1       0.0000
  C     1.50609995 +1  109.2705025 +1  -59.7492956 +1    46     6     1       0.0000
  H     0.86069997 +1  108.1042026 +1  -52.7226149 +1    48    46     6       0.0000
  H     0.96759999 +1  107.3805997 +1 -167.9254222 +1    48    46     6       0.0000

*******************************************************************************
 ** Site#: XXXXX        For non-commercial use only     Version 14.014L 64BITS**
 *******************************************************************************
 ** Cite this work as:                                                        **
 **                                                                           **
 ** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry,      **
 **  Version 14.014L web: HTTP://OpenMOPAC.net         Days remaining: 348    **
 **                                                                           **
 **                                 AND                                       **
 **                                                                           **
 ** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081.     **
 **                DOI: 10.1021/ct3004645.                                    **
 *******************************************************************************
 **                                                                           **
 **                                MOPAC2012                                  **
 **                                                                           **
 *******************************************************************************

                            RM1 CALCULATION RESULTS


 *******************************************************************************
 *  CALCULATION DONE:                                Fri Jan 31 11:11:06 2014  *
 *  SPARKLE  - Use SPARKLES when they exist.
 *  RM1      - The RM1 Hamiltonian to be used
 *
 *
 *
 *                 CHARGE ON SYSTEM =     2
 *
 *
 *
 *  XYZ      - CARTESIAN COORDINATE SYSTEM TO BE USED
 *  BFGS     - USE THE BFGS GEOMETRY OPTIMIZER
 *  T=       - A TIME OF 172800.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS
 *  GNORM=   - EXIT WHEN GRADIENT NORM DROPS BELOW  0.250    
 *******************************************************************************
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD

   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)
 
     1      Eu          0.00000000  *   0.00000000  *   0.00000000  *
     2       O          2.40130002  *   0.00000000  *   0.00000000  *
     3       O          0.69272495  *   2.31174154  *   0.00000000  *
     4       O         -1.74208941  *  -1.42261241  *   0.88114810  *
     5       O          0.59473008  *   0.28616239  *   2.33616110  *
     6       O         -1.88991756  *   0.17864001  *  -1.53325646  *
     7       O          0.78618133  *   0.59319981  *  -2.24496885  *
     8       O         -1.71849639  *   1.45177465  *   1.02826190  *
     9       O          0.90508214  *  -2.20800854  *   0.70035724  *
    10       O          0.42283274  *  -2.04366622  *  -1.40775102  *
    11       H          0.37967013  *   0.38556078  *  -2.91434072  *
    12       H          2.87373633  *  -0.42135843  *   0.27326044  *
    13       H          0.25306359  *   2.68419559  *  -0.01458884  *
    14       H         -1.57504704  *  -2.38328202  *   0.75430366  *
    15       H         -1.46067681  *   1.86680515  *   1.86564419  *
    16       H         -1.76867051  *   0.72069655  *  -2.20610873  *
    17       O          1.34378762  *  -3.86708382  *  -0.65955928  *
    18       H          0.22181608  *   0.63212104  *   2.95801273  *
    19       H          1.23272418  *   0.06905574  *   2.51713941  *
    20       N          0.91123357  *  -2.74292616  *  -0.46700128  *
    21       C          1.89697846  *   1.40491868  *  -2.66064429  *
    22       H          1.92354894  *   1.34108184  *  -3.63820191  *
    23       C          3.21040236  *   0.81825332  *  -2.15131384  *
    24       H          3.89675095  *   1.27038267  *  -2.61385276  *
    25       H          3.38320486  *  -0.03979322  *  -2.45906099  *
    26       C          3.35005184  *   0.90361758  *  -0.62906027  *
    27       H          4.17698273  *   0.66965138  *  -0.33938343  *
    28       C          3.10820801  *   2.30305163  *  -0.10322445  *
    29       H          3.80084637  *   2.80117110  *  -0.32536746  *
    30       H          3.07858663  *   2.37966562  *   1.06418940  *
    31       C          1.82958937  *   2.94494796  *  -0.63733023  *
    32       H          1.80311696  *   3.83633627  *  -0.44973049  *
    33       C          1.69270438  *   2.84098678  *  -2.13731385  *
    34       H          2.54281775  *   3.41933752  *  -2.55924717  *
    35       H          0.80436553  *   3.17809990  *  -2.36348129  *
    36       C         -3.19488073  *  -1.23160512  *   0.88534922  *
    37       H         -3.52615009  *  -1.95942861  *   1.25981212  *
    38       C         -3.52975435  *  -0.01378567  *   1.71620102  *
    39       H         -3.19427758  *  -0.10216073  *   2.59973137  *
    40       H         -4.52918811  *  -0.01840836  *   1.95509992  *
    41       C         -3.16993270  *   1.30312448  *   1.04270299  *
    42       H         -3.69513481  *   2.00927164  *   1.63338646  *
    43       C         -3.69507304  *   1.37915277  *  -0.38594092  *
    44       H         -3.36667208  *   2.06119287  *  -0.75073972  *
    45       H         -4.51070696  *   1.37847747  *  -0.52318261  *
    46       C         -3.33364629  *   0.17991410  *  -1.24258320  *
    47       H         -3.78416834  *   0.08780597  *  -2.25889333  *
    48       C         -3.70408394  *  -1.10971309  *  -0.55849641  *
    49       H         -3.41471395  *  -1.76110445  *  -1.04094717  *
    50       H         -4.66996008  *  -1.16723872  *  -0.55361628  *
 


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1        Eu        0.0000    0.0000    0.0000
     2         O        2.4013    0.0000    0.0000
     3         O        0.6927    2.3117    0.0000
     4         O       -1.7421   -1.4226    0.8811
     5         O        0.5947    0.2862    2.3362
     6         O       -1.8899    0.1786   -1.5333
     7         O        0.7862    0.5932   -2.2450
     8         O       -1.7185    1.4518    1.0283
     9         O        0.9051   -2.2080    0.7004
    10         O        0.4228   -2.0437   -1.4078
    11         H        0.3797    0.3856   -2.9143
    12         H        2.8737   -0.4214    0.2733
    13         H        0.2531    2.6842   -0.0146
    14         H       -1.5750   -2.3833    0.7543
    15         H       -1.4607    1.8668    1.8656
    16         H       -1.7687    0.7207   -2.2061
    17         O        1.3438   -3.8671   -0.6596
    18         H        0.2218    0.6321    2.9580
    19         H        1.2327    0.0691    2.5171
    20         N        0.9112   -2.7429   -0.4670
    21         C        1.8970    1.4049   -2.6606
    22         H        1.9235    1.3411   -3.6382
    23         C        3.2104    0.8183   -2.1513
    24         H        3.8968    1.2704   -2.6139
    25         H        3.3832   -0.0398   -2.4591
    26         C        3.3501    0.9036   -0.6291
    27         H        4.1770    0.6697   -0.3394
    28         C        3.1082    2.3031   -0.1032
    29         H        3.8008    2.8012   -0.3254
    30         H        3.0786    2.3797    1.0642
    31         C        1.8296    2.9449   -0.6373
    32         H        1.8031    3.8363   -0.4497
    33         C        1.6927    2.8410   -2.1373
    34         H        2.5428    3.4193   -2.5592
    35         H        0.8044    3.1781   -2.3635
    36         C       -3.1949   -1.2316    0.8853
    37         H       -3.5262   -1.9594    1.2598
    38         C       -3.5298   -0.0138    1.7162
    39         H       -3.1943   -0.1022    2.5997
    40         H       -4.5292   -0.0184    1.9551
    41         C       -3.1699    1.3031    1.0427
    42         H       -3.6951    2.0093    1.6334
    43         C       -3.6951    1.3792   -0.3859
    44         H       -3.3667    2.0612   -0.7507
    45         H       -4.5107    1.3785   -0.5232
    46         C       -3.3336    0.1799   -1.2426
    47         H       -3.7842    0.0878   -2.2589
    48         C       -3.7041   -1.1097   -0.5585
    49         H       -3.4147   -1.7611   -1.0409
    50         H       -4.6700   -1.1672   -0.5536

     ===================== shared-memory parallel CPU Section ======================
     **                                                                           **
     **  MOPAC calculations will run in shared-memory parallel CPUs               **
     **                                                                           **
     **  Number of Threads = 12                                                   **
     **                                                                           **
     **                                                                           **
     **  For information on this work, see:                                       **
     **                                                                           **
     **  Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081.        **
     **        DOI: 10.1021/ct3004645.                                            **
     **                                                                           **
     ===================== shared-memory parallel CPU Section ======================
      


  H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
 Eu: (RM1): Filho, M.A.M., Dutra, J.D.L., et al RSC Adv., 2013, DOI: 10.1039/C3RA41406J

           Empirical Formula: C12 H26 N O10 Eu  =    50 atoms



      MOLECULAR POINT GROUP   :   C1  


      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =   70

      Geometry optimization using BFGS
 CYCLE:     1 TIME:   0.066 TIME LEFT:  2.00D  GRAD.:   520.417 HEAT:  347.9237        
 CYCLE:   581 TIME:   0.031 TIME LEFT:  2.00D  GRAD.:     0.270 HEAT:  208.0473    
 TEST ON GRADIENT SATISFIED
PETERS TEST SATISFIED

 -------------------------------------------------------------------------------
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD



     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION           
     SCF FIELD WAS ACHIEVED                                   


                              RM1 CALCULATION
                                                       MOPAC2012 (Version: 14.014L)
                                                       Fri Jan 31 11:11:29 2014
                                                       No. of days left = 348




          FINAL HEAT OF FORMATION =        208.04718 KCAL/MOL =     870.46940 KJ/MOL


          TOTAL ENERGY            =      -5263.90216 EV
          ELECTRONIC ENERGY       =     -40922.02128 EV  POINT GROUP:     C1  
          CORE-CORE REPULSION     =      35658.11912 EV
          COSMO AREA              =        320.74 SQUARE ANGSTROMS
          COSMO VOLUME            =        417.57 CUBIC ANGSTROMS

          GRADIENT NORM           =          0.23148
          IONIZATION POTENTIAL    =         17.665261 EV
          HOMO LUMO ENERGIES (EV) =        -17.665 -5.168
          NO. OF FILLED LEVELS    =         70
          MOLECULAR WEIGHT        =        496.302

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H    24    H    40     9.88931
            H    32    O    17     8.00892
            H    47    H    18     6.68211


          SCF CALCULATIONS        =       1004
 
          WALL-CLOCK TIME         =         22.637 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 28.874 SECONDS




   ATOM   CHEMICAL          X               Y               Z
  NUMBER   SYMBOL      (ANGSTROMS)     (ANGSTROMS)     (ANGSTROMS)
 
     1      Eu          0.05393040  *  -0.13990481  *  -0.13697337  *
     2       O          2.36760418  *   0.59989128  *   0.46774073  *
     3       O          0.29183539  *   2.27993277  *  -0.74057396  *
     4       O         -1.82475731  *  -1.39135547  *   0.94948046  *
     5       O          0.80686189  *  -0.78397450  *   2.18147414  *
     6       O         -2.06981553  *  -0.06425754  *  -1.45155369  *
     7       O          1.47493524  *   0.15849509  *  -2.17584038  *
     8       O         -1.48705704  *   1.44454940  *   1.04848435  *
     9       O          0.55583433  *  -2.51141293  *   0.13917363  *
    10       O         -0.03620710  *  -1.95553176  *  -1.76919588  *
    11       H          1.49330707  *  -0.45735989  *  -2.94244354  *
    12       H          2.95870407  *   0.19630966  *   1.13650174  *
    13       H         -0.42181436  *   2.94411810  *  -0.82218232  *
    14       H         -1.75498535  *  -2.31658030  *   1.26849706  *
    15       H         -1.27268667  *   2.21004784  *   1.61808775  *
    16       H         -2.17362948  *  -0.45055676  *  -2.34841451  *
    17       O          0.42956333  *  -4.04822959  *  -1.39592227  *
    18       H          0.89357972  *  -0.32830156  *   3.04070638  *
    19       H          1.05605807  *  -1.69619213  *   2.45350764  *
    20       N          0.32565076  *  -2.93004753  *  -1.03922005  *
    21       C          2.46625801  *   1.11451099  *  -2.54181016  *
    22       H          2.85549746  *   0.85941057  *  -3.56866963  *
    23       C          3.61370894  *   1.04275234  *  -1.53911521  *
    24       H          4.46644443  *   1.64787678  *  -1.92633566  *
    25       H          4.02573791  *   0.00991892  *  -1.48596029  *
    26       C          3.24248315  *   1.54994703  *  -0.15016915  *
    27       H          4.17446563  *   1.63225637  *   0.47895381  *
    28       C          2.54386020  *   2.90505086  *  -0.17780640  *
    29       H          3.30954810  *   3.68388634  *  -0.40928763  *
    30       H          2.18247962  *   3.18559503  *   0.83579078  *
    31       C          1.42548810  *   3.02312765  *  -1.20691859  *
    32       H          1.12225689  *   4.10522604  *  -1.29440350  *
    33       C          1.82170846  *   2.49641828  *  -2.58115796  *
    34       H          2.53993945  *   3.21217793  *  -3.04542211  *
    35       H          0.95235067  *   2.50602734  *  -3.27542286  *
    36       C         -3.21047178  *  -1.11308184  *   1.13514519  *
    37       H         -3.67245815  *  -1.94893831  *   1.73399588  *
    38       C         -3.34594761  *   0.19094839  *   1.91515923  *
    39       H         -2.80280782  *   0.13021654  *   2.88398096  *
    40       H         -4.41320630  *   0.31166799  *   2.21669777  *
    41       C         -2.92099274  *   1.42618578  *   1.13055008  *
    42       H         -3.24625380  *   2.35072930  *   1.68754180  *
    43       C         -3.49205729  *   1.47368095  *  -0.28333152  *
    44       H         -3.03237641  *   2.29934936  *  -0.86955537  *
    45       H         -4.56610335  *   1.76940236  *  -0.20921587  *
    46       C         -3.42290991  *   0.15940604  *  -1.05663689  *
    47       H         -4.05886025  *   0.25074050  *  -1.98336245  *
    48       C         -3.89063107  *  -1.03331758  *  -0.22817740  *
    49       H         -3.75361192  *  -1.98342955  *  -0.79241699  *
    50       H         -4.99330564  *  -0.96838265  *  -0.08182719  *
                             CARTESIAN COORDINATES

   1   Eu        0.053930397    -0.139904805    -0.136973367
   2    O        2.367604183     0.599891281     0.467740728
   3    O        0.291835386     2.279932767    -0.740573960
   4    O       -1.824757310    -1.391355466     0.949480460
   5    O        0.806861890    -0.783974499     2.181474143
   6    O       -2.069815532    -0.064257535    -1.451553690
   7    O        1.474935243     0.158495088    -2.175840379
   8    O       -1.487057040     1.444549399     1.048484347
   9    O        0.555834326    -2.511412928     0.139173631
  10    O       -0.036207100    -1.955531756    -1.769195878
  11    H        1.493307067    -0.457359886    -2.942443541
  12    H        2.958704073     0.196309663     1.136501744
  13    H       -0.421814365     2.944118105    -0.822182322
  14    H       -1.754985346    -2.316580304     1.268497061
  15    H       -1.272686668     2.210047845     1.618087755
  16    H       -2.173629478    -0.450556758    -2.348414511
  17    O        0.429563329    -4.048229593    -1.395922275
  18    H        0.893579724    -0.328301558     3.040706377
  19    H        1.056058066    -1.696192128     2.453507645
  20    N        0.325650758    -2.930047533    -1.039220047
  21    C        2.466258014     1.114510991    -2.541810156
  22    H        2.855497463     0.859410567    -3.568669631
  23    C        3.613708939     1.042752341    -1.539115213
  24    H        4.466444434     1.647876779    -1.926335656
  25    H        4.025737909     0.009918917    -1.485960288
  26    C        3.242483148     1.549947029    -0.150169147
  27    H        4.174465632     1.632256368     0.478953813
  28    C        2.543860201     2.905050858    -0.177806402
  29    H        3.309548101     3.683886340    -0.409287626
  30    H        2.182479625     3.185595027     0.835790780
  31    C        1.425488098     3.023127646    -1.206918590
  32    H        1.122256886     4.105226042    -1.294403497
  33    C        1.821708459     2.496418282    -2.581157961
  34    H        2.539939449     3.212177929    -3.045422112
  35    H        0.952350668     2.506027343    -3.275422863
  36    C       -3.210471785    -1.113081844     1.135145185
  37    H       -3.672458148    -1.948938306     1.733995879
  38    C       -3.345947613     0.190948393     1.915159232
  39    H       -2.802807818     0.130216540     2.883980955
  40    H       -4.413206297     0.311667993     2.216697775
  41    C       -2.920992736     1.426185778     1.130550076
  42    H       -3.246253800     2.350729304     1.687541801
  43    C       -3.492057292     1.473680950    -0.283331518
  44    H       -3.032376410     2.299349358    -0.869555370
  45    H       -4.566103348     1.769402360    -0.209215865
  46    C       -3.422909906     0.159406035    -1.056636892
  47    H       -4.058860250     0.250740496    -1.983362448
  48    C       -3.890631066    -1.033317582    -0.228177403
  49    H       -3.753611921    -1.983429547    -0.792416990
  50    H       -4.993305636    -0.968382647    -0.081827191


           Empirical Formula: C12 H26 N O10 Eu  =    50 atoms



      MOLECULAR POINT GROUP   :   C1  


                  EIGENVALUES  
 -47.90953 -45.99583 -45.83293 -44.06744 -43.89259 -43.61178 -43.48984 -43.38996
 -43.16942 -41.04248 -39.91252 -39.83623 -35.91802 -35.89637 -35.86159 -35.76932
 -30.75245 -29.55834 -29.51598 -29.43435 -29.37018 -27.20694 -27.06332 -26.05783
 -25.98580 -25.89459 -25.77769 -25.56815 -25.50308 -25.43188 -25.41287 -24.99331
 -24.83336 -23.81581 -23.59892 -23.54977 -23.29197 -23.21730 -22.75488 -22.70101
 -22.65696 -22.51783 -21.66371 -21.63716 -21.46014 -21.44533 -21.11416 -20.96435
 -20.91813 -19.70202 -19.68868 -19.61445 -19.48463 -19.46018 -19.39352 -19.26251
 -19.22225 -19.16020 -19.15230 -19.09763 -18.96267 -18.85934 -18.48252 -18.45504
 -17.89940 -17.87829 -17.87392 -17.76067 -17.69458 -17.66526  -5.16785  -4.45576
  -4.20579  -4.16693  -4.08391  -3.79566  -3.70500  -3.64716  -3.47958  -3.24196
  -3.23704  -3.15153  -3.12962  -3.05091  -3.00362  -2.86741  -2.84230  -2.81881
  -2.78833  -2.77950  -2.68504  -2.47762  -2.36422  -2.28090  -2.25843  -2.25181
  -2.23976  -2.21081  -2.19390  -2.17650  -2.11154  -2.01183  -1.84252  -1.79789
  -1.75703  -1.69940  -1.68197  -1.59052  -1.56603  -1.51000  -1.39144  -1.37588
  -1.30217  -1.29700  -1.18708  -1.06686   0.13047   1.26881


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       
    1         Eu           3.000000        0.0000
    2          O          -0.570117        6.5701     1.84648     4.72364
    3          O          -0.568895        6.5689     1.84710     4.72180
    4          O          -0.557806        6.5578     1.84512     4.71269
    5          O          -0.587433        6.5874     1.82244     4.76499
    6          O          -0.567451        6.5675     1.84514     4.72231
    7          O          -0.566263        6.5663     1.84523     4.72103
    8          O          -0.572472        6.5725     1.84769     4.72478
    9          O          -0.722160        6.7222     1.93652     4.78564
   10          O          -0.712648        6.7126     1.93662     4.77603
   11          H           0.306052        0.6939     0.69395
   12          H           0.288451        0.7115     0.71155
   13          H           0.281002        0.7190     0.71900
   14          H           0.296402        0.7036     0.70360
   15          H           0.279786        0.7202     0.72021
   16          H           0.299686        0.7003     0.70031
   17          O          -0.109556        6.1096     1.92510     4.18446
   18          H           0.279538        0.7205     0.72046
   19          H           0.307862        0.6921     0.69214
   20          N           0.550056        4.4499     1.43429     3.01565
   21          C           0.124708        3.8753     1.18668     2.68862
   22          H           0.117377        0.8826     0.88262
   23          C          -0.225725        4.2257     1.18409     3.04164
   24          H           0.141025        0.8590     0.85898
   25          H           0.124954        0.8750     0.87505
   26          C           0.123343        3.8767     1.19010     2.68656
   27          H           0.113550        0.8865     0.88645
   28          C          -0.217281        4.2173     1.18223     3.03505
   29          H           0.144756        0.8552     0.85524
   30          H           0.109358        0.8906     0.89064
   31          C           0.122123        3.8779     1.19091     2.68697
   32          H           0.109947        0.8901     0.89005
   33          C          -0.222089        4.2221     1.18346     3.03863
   34          H           0.141558        0.8584     0.85844
   35          H           0.117805        0.8822     0.88220
   36          C           0.126174        3.8738     1.18665     2.68718
   37          H           0.114931        0.8851     0.88507
   38          C          -0.218193        4.2182     1.18283     3.03536
   39          H           0.113499        0.8865     0.88650
   40          H           0.142017        0.8580     0.85798
   41          C           0.120323        3.8797     1.19266     2.68702
   42          H           0.109471        0.8905     0.89053
   43          C          -0.214982        4.2150     1.18239     3.03259
   44          H           0.103781        0.8962     0.89622
   45          H           0.144082        0.8559     0.85592
   46          C           0.126413        3.8736     1.18832     2.68527
   47          H           0.115588        0.8844     0.88441
   48          C          -0.229053        4.2291     1.18499     3.04406
   49          H           0.127885        0.8721     0.87211
   50          H           0.138622        0.8614     0.86138
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.    -1.032    10.672     3.850    11.392
 HYBRID         0.150    -0.425     0.620     0.766
 SUM           -0.882    10.247     4.470    11.214


          ATOMIC ORBITAL ELECTRON POPULATIONS

    Atom      s        px        py        pz   
    1 Eu
    2  O   1.84648   1.49894   1.62312   1.60158
    3  O   1.84710   1.30363   1.50818   1.90999
    4  O   1.84512   1.37326   1.43444   1.90499
    5  O   1.82244   1.95414   1.36508   1.44576
    6  O   1.84514   1.39092   1.87754   1.45385
    7  O   1.84523   1.66680   1.48962   1.56461
    8  O   1.84769   1.35205   1.60475   1.76799
    9  O   1.93652   1.78876   1.83706   1.15982
   10  O   1.93662   1.73752   1.37326   1.66525
   11  H   0.69395
   12  H   0.71155
   13  H   0.71900
   14  H   0.70360
   15  H   0.72021
   16  H   0.70031
   17  O   1.92510   1.41966   0.98770   1.77709
   18  H   0.72046
   19  H   0.69214
   20  N   1.43429   1.01086   1.01815   0.98664
   21  C   1.18668   0.84194   0.84776   0.99891
   22  H   0.88262
   23  C   1.18409   1.00597   1.09234   0.94333
   24  H   0.85898
   25  H   0.87505
   26  C   1.19010   0.90750   0.83904   0.94002
   27  H   0.88645
   28  C   1.18223   1.01556   0.99504   1.02445
   29  H   0.85524
   30  H   0.89064
   31  C   1.19091   0.80867   0.95051   0.92779
   32  H   0.89005
   33  C   1.18346   1.07893   0.99164   0.96806
   34  H   0.85844
   35  H   0.88220
   36  C   1.18665   0.74680   0.97902   0.96136
   37  H   0.88507
   38  C   1.18283   1.09928   0.93475   1.00132
   39  H   0.88650
   40  H   0.85798
   41  C   1.19266   0.70612   1.00958   0.97132
   42  H   0.89053
   43  C   1.18239   1.09210   0.98846   0.95203
   44  H   0.89622
   45  H   0.85592
   46  C   1.18832   0.76452   0.93251   0.98824
   47  H   0.88441
   48  C   1.18499   1.06113   1.01443   0.96850
   49  H   0.87211
   50  H   0.86138



 TOTAL JOB TIME:            22.64 SECONDS

 == MOPAC DONE ==


                     SUMMARY OF RM1 CALCULATION, Site No: XXXXX

                                                       MOPAC2012 (Version: 14.014L)
                                                       Fri Jan 31 11:11:29 2014
                                                       No. of days left = 348

           Empirical Formula: C12 H26 N O10 Eu  =    50 atoms

RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD



     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION           
     SCF FIELD WAS ACHIEVED                                   

          HEAT OF FORMATION       =        208.04718 KCAL/MOL =     870.46940 KJ/MOL
          TOTAL ENERGY            =      -5263.90216 EV
          ELECTRONIC ENERGY       =     -40922.02128 EV
          CORE-CORE REPULSION     =      35658.11912 EV
          GRADIENT NORM           =          0.23148
          DIPOLE                  =         11.21428 DEBYE    POINT GROUP:       C1  
          NO. OF FILLED LEVELS    =         70
          CHARGE ON SYSTEM        =          2
          IONIZATION POTENTIAL    =         17.665261 EV
          HOMO LUMO ENERGIES (EV) =        -17.665 -5.168
          MOLECULAR WEIGHT        =        496.302
          COSMO AREA              =        320.74 SQUARE ANGSTROMS
          COSMO VOLUME            =        417.57 CUBIC ANGSTROMS

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H    24    H    40     9.88931
            H    32    O    17     8.00892
            H    47    H    18     6.68211
          SCF CALCULATIONS        =       1004
          WALL-CLOCK TIME         =         22.637 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 28.886 SECONDS


          FINAL GEOMETRY OBTAINED
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
 Europium complex, CCDC: FOCQOD

 Eu     0.05393040 +1  -0.13990481 +1  -0.13697337 +1
  O     2.36760418 +1   0.59989128 +1   0.46774073 +1
  O     0.29183539 +1   2.27993277 +1  -0.74057396 +1
  O    -1.82475731 +1  -1.39135547 +1   0.94948046 +1
  O     0.80686189 +1  -0.78397450 +1   2.18147414 +1
  O    -2.06981553 +1  -0.06425754 +1  -1.45155369 +1
  O     1.47493524 +1   0.15849509 +1  -2.17584038 +1
  O    -1.48705704 +1   1.44454940 +1   1.04848435 +1
  O     0.55583433 +1  -2.51141293 +1   0.13917363 +1
  O    -0.03620710 +1  -1.95553176 +1  -1.76919588 +1
  H     1.49330707 +1  -0.45735989 +1  -2.94244354 +1
  H     2.95870407 +1   0.19630966 +1   1.13650174 +1
  H    -0.42181436 +1   2.94411810 +1  -0.82218232 +1
  H    -1.75498535 +1  -2.31658030 +1   1.26849706 +1
  H    -1.27268667 +1   2.21004784 +1   1.61808775 +1
  H    -2.17362948 +1  -0.45055676 +1  -2.34841451 +1
  O     0.42956333 +1  -4.04822959 +1  -1.39592227 +1
  H     0.89357972 +1  -0.32830156 +1   3.04070638 +1
  H     1.05605807 +1  -1.69619213 +1   2.45350764 +1
  N     0.32565076 +1  -2.93004753 +1  -1.03922005 +1
  C     2.46625801 +1   1.11451099 +1  -2.54181016 +1
  H     2.85549746 +1   0.85941057 +1  -3.56866963 +1
  C     3.61370894 +1   1.04275234 +1  -1.53911521 +1
  H     4.46644443 +1   1.64787678 +1  -1.92633566 +1
  H     4.02573791 +1   0.00991892 +1  -1.48596029 +1
  C     3.24248315 +1   1.54994703 +1  -0.15016915 +1
  H     4.17446563 +1   1.63225637 +1   0.47895381 +1
  C     2.54386020 +1   2.90505086 +1  -0.17780640 +1
  H     3.30954810 +1   3.68388634 +1  -0.40928763 +1
  H     2.18247962 +1   3.18559503 +1   0.83579078 +1
  C     1.42548810 +1   3.02312765 +1  -1.20691859 +1
  H     1.12225689 +1   4.10522604 +1  -1.29440350 +1
  C     1.82170846 +1   2.49641828 +1  -2.58115796 +1
  H     2.53993945 +1   3.21217793 +1  -3.04542211 +1
  H     0.95235067 +1   2.50602734 +1  -3.27542286 +1
  C    -3.21047178 +1  -1.11308184 +1   1.13514519 +1
  H    -3.67245815 +1  -1.94893831 +1   1.73399588 +1
  C    -3.34594761 +1   0.19094839 +1   1.91515923 +1
  H    -2.80280782 +1   0.13021654 +1   2.88398096 +1
  H    -4.41320630 +1   0.31166799 +1   2.21669777 +1
  C    -2.92099274 +1   1.42618578 +1   1.13055008 +1
  H    -3.24625380 +1   2.35072930 +1   1.68754180 +1
  C    -3.49205729 +1   1.47368095 +1  -0.28333152 +1
  H    -3.03237641 +1   2.29934936 +1  -0.86955537 +1
  H    -4.56610335 +1   1.76940236 +1  -0.20921587 +1
  C    -3.42290991 +1   0.15940604 +1  -1.05663689 +1
  H    -4.05886025 +1   0.25074050 +1  -1.98336245 +1
  C    -3.89063107 +1  -1.03331758 +1  -0.22817740 +1
  H    -3.75361192 +1  -1.98342955 +1  -0.79241699 +1
  H    -4.99330564 +1  -0.96838265 +1  -0.08182719 +1 

CCDC: FOCQOD

Aqua-nitrato-bis(cis,cis-1,3,5-trihydroxycyclohexane)-europium(iii)

 

focqod europium complex lanthanide ccsdfocqod europium complex lanthanide gabedit