Q-Chem Developer Version!
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018)

 Yihan Shao,  Zhengting Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  Jia Deng,  Xintian Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  T. Kus,  A. Landau,  
 Jie Liu,  E. I. Proynov,  R. M. Richard,  R. P. Steele,  E. J. Sundstrom,  
 H. L. Woodcock III,  P. M. Zimmerman,  D. Zuev,  B. Albrecht,  E. Alguire,  
 S. A. Baeppler,  D. Barton,  Z. Benda,  Y. A. Bernard,  E. J. Berquist,  
 K. B. Bravaya,  H. Burton,  D. Casanova,  Chun-Min Chang,  Yunqing Chen,  
 A. Chien,  K. D. Closser,  M. P. Coons,  S. Coriani,  S. Dasgupta,  
 A. L. Dempwolff,  M. Diedenhofen,  Hainam Do,  R. G. Edgar,  Po-Tung Fang,  
 S. Faraji,  S. Fatehi,  Qingguo Feng,  K. D. Fenk,  J. Fosso-Tande,  
 J. Gayvert,  Qinghui Ge,  A. Ghysels,  G. Gidofalvi,  J. Gomes,  
 J. Gonthier,  A. Gunina,  D. Hait,  M. W. D. Hanson-Heine,  
 P. H. P. Harbach,  A. W. Hauser,  J. E. Herr,  E. G. Hohenstein,  
 Z. C. Holden,  Kerwin Hui,  B. C. Huynh,  T.-C. Jagau,  Hyunjun Ji,  
 B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  P. Klunzinger,  K. Koh,  
 D. Kosenkov,  L. Koulias,  T. Kowalczyk,  C. M. Krauter,  A. Kunitsa,  
 Ka Un Lao,  A. Laurent,  K. V. Lawler,  Joonho Lee,  D. Lefrancois,  
 S. Lehtola,  D. S. Levine,  Yi-Pei Li,  You-Sheng Lin,  Fenglai Liu,  
 E. Livshits,  A. Luenser,  P. Manohar,  E. Mansoor,  S. F. Manzer,  
 Shan-Ping Mao,  Yuezhi Mao,  N. Mardirossian,  A. V. Marenich,  
 T. Markovich,  L. A. Martinez-Martinez,  S. A. Maurer,  N. J. Mayhall,  
 S. C. McKenzie,  J.-M. Mewes,  A. F. Morrison,  J. W. Mullinax,  K. Nanda,  
 T. S. Nguyen-Beck,  R. Olivares-Amaya,  J. A. Parkhill,  T. M. Perrine,  
 F. Plasser,  P. Pokhilko,  S. Prager,  A. Prociuk,  E. Ramos,  D. R. Rehn,  
 F. Rob,  M. Schneider,  N. Sergueev,  S. M. Sharada,  S. Sharma,  
 D. W. Small,  T. Stauch,  T. Stein,  Yu-Chuan Su,  A. J. W. Thom,  
 A. Tkatchenko,  T. Tsuchimochi,  N. M. Tubman,  L. Vogt,  M. L. Vidal,  
 O. Vydrov,  M. A. Watson,  J. Wenzel,  M. de Wergifosse,  T. A. Wesolowski,  
 A. White,  J. Witte,  A. Yamada,  Jun Yang,  K. Yao,  S. Yeganeh,  
 S. R. Yost,  Zhi-Qiang You,  A. Zech,  Igor Ying Zhang,  Xing Zhang,  
 Yan Zhao,  Ying Zhu,  B. R. Brooks,  G. K. L. Chan,  C. J. Cramer,  
 M. S. Gordon,  W. J. Hehre,  A. Klamt,  M. W. Schmidt,  C. D. Sherrill,  
 D. G. Truhlar,  A. Aspuru-Guzik,  R. Baer,  A. T. Bell,  N. A. Besley,  
 Jeng-Da Chai,  A. E. DePrince, III,  R. A. DiStasio Jr.,  A. Dreuw,  
 B. D. Dunietz,  T. R. Furlani,  Chao-Ping Hsu,  Yousung Jung,  Jing Kong,  
 D. S. Lambrecht,  WanZhen Liang,  C. Ochsenfeld,  V. A. Rassolov,  
 L. V. Slipchenko,  J. E. Subotnik,  T. Van Voorhis,  J. M. Herbert,  
 A. I. Krylov,  P. M. W. Gill,  M. Head-Gordon

 Contributors to earlier versions of Q-Chem not listed above: 
 R. D. Adamson,  B. Austin,  J. Baker,  G. J. O. Beran,  K. Brandhorst,  
 S. T. Brown,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 Siu Hung Chien,  D. M. Chipman,  D. L. Crittenden,  H. Dachsel,  
 R. J. Doerksen,  A. D. Dutoi,  L. Fusti-Molnar,  W. A. Goddard III,  
 A. Golubeva-Zadorozhnaya,  S. R. Gwaltney,  G. Hawkins,  A. Heyden,  
 S. Hirata,  G. Kedziora,  F. J. Keil,  C. Kelley,  Jihan Kim,  R. A. King,  
 R. Z. Khaliullin,  P. P. Korambath,  W. Kurlancheek,  A. M. Lee,  M. S. Lee,  
 S. V. Levchenko,  Ching Yeh Lin,  D. Liotard,  R. C. Lochan,  I. Lotan,  
 P. E. Maslen,  N. Nair,  D. P. O'Neill,  D. Neuhauser,  E. Neuscamman,  
 C. M. Oana,  R. Olson,  B. Peters,  R. Peverati,  P. A. Pieniazek,  
 Y. M. Rhee,  J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,  
 H. F. Schaefer III,  N. E. Schultz,  N. Shenvi,  A. C. Simmonett,  A. Sodt,  
 D. Stuck,  K. S. Thanthiriwatte,  V. Vanovschi,  Tao Wang,  A. Warshel,  
 C. F. Williams,  Q. Wu,  X. Xu,  W. Zhang

 Please cite Q-Chem as follows:
 Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
 DOI: 10.1080/00268976.2014.952696

 Q-Chem 5.1.2 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
 http://arma.sourceforge.net/

Compilation information
-----------------------

 SVN revision             | 29783
 SVN branch               | trunk
 Last SVN revision        | 29781
 Last SVN author          | ilyak
 Hostname                 | osmium
 User                     | eric
 System                   | Linux-4.19.8-arch1-1-ARCH
 Processor                | x86_64
 Compiler                 | GNU
 C compiler version       | 8.2.1
 CXX compiler version     | 8.2.1
 Fortran compiler version | 8.2.1
 Configuration time       | 2018-12-16 22:52:03


 Q-Chem begins on Sun Dec 16 23:54:40 2018  

Host: osmium
0

     Scratch files written to /tmp/qchem/qchem109939//
Input Ideriv = 2
Curr. Ideriv = -1
Max.  Ideriv = 2
Symmetry disabled for AIMD jobs.

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
 Divinylbenzene, Born-Oppenheimer molecular dynamics, RB3LYP/STO-3G
$end

$rem
 jobtype = aimd
 method = b3lyp
 basis = sto-3g
 aimd_init_veloc = thermal
 aimd_temp = 298
 time_step = 25
 aimd_steps = 35
$end

$molecule
 0 1
 C                  0.27867948   -1.36683162    0.00000000
 C                  1.32303041   -0.44173575    0.00000000
 C                  1.04434506    0.92484978    0.00000000
 C                 -0.27867948    1.36683162    0.00000000
 C                 -1.32303041    0.44173575    0.00000000
 C                 -1.04434506   -0.92484978    0.00000000
 H                  2.36595443   -0.79037726    0.00000000
 H                  1.86746094    1.65407997    0.00000000
 H                 -2.36595443    0.79037726    0.00000000
 H                 -1.86746094   -1.65407997    0.00000000
 C                 -0.58659169    2.87589931    0.00000000
 C                  0.36350188    3.80076420    0.00000000
 H                 -1.65647768    3.12394312    0.00000000
 H                  0.14429560    4.87693235    0.00000000
 H                  1.43338788    3.55272039    0.00000000
 C                  0.58659169   -2.87589931    0.00000000
 C                 -0.36350188   -3.80076420    0.00000000
 H                  1.65647768   -3.12394312    0.00000000
 H                 -0.14429560   -4.87693235    0.00000000
 H                 -1.43338788   -3.55272039    0.00000000
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2786794800    -1.3668316200     0.0000000000
    2      C       1.3230304100    -0.4417357500     0.0000000000
    3      C       1.0443450600     0.9248497800     0.0000000000
    4      C      -0.2786794800     1.3668316200     0.0000000000
    5      C      -1.3230304100     0.4417357500     0.0000000000
    6      C      -1.0443450600    -0.9248497800     0.0000000000
    7      H       2.3659544300    -0.7903772600     0.0000000000
    8      H       1.8674609400     1.6540799700     0.0000000000
    9      H      -2.3659544300     0.7903772600     0.0000000000
   10      H      -1.8674609400    -1.6540799700     0.0000000000
   11      C      -0.5865916900     2.8758993100     0.0000000000
   12      C       0.3635018800     3.8007642000     0.0000000000
   13      H      -1.6564776800     3.1239431200     0.0000000000
   14      H       0.1442956000     4.8769323500     0.0000000000
   15      H       1.4333878800     3.5527203900     0.0000000000
   16      C       0.5865916900    -2.8758993100     0.0000000000
   17      C      -0.3635018800    -3.8007642000     0.0000000000
   18      H       1.6564776800    -3.1239431200     0.0000000000
   19      H      -0.1442956000    -4.8769323500     0.0000000000
   20      H      -1.4333878800    -3.5527203900     0.0000000000
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.0061381957 hartrees
 There are       35 alpha and       35 beta electrons
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions

 Total QAlloc Memory Limit   2000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB
 A cutoff of  1.0D-11 yielded    402 shell pairs
 There are      1776 function pairs
 Smallest overlap matrix eigenvalue = 1.71E-01

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000315 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -381.9237707047      1.39e-01  
    2    -382.2936856172      3.10e-03  
    3    -382.2938864141      3.37e-03  
    4    -382.2996519776      1.12e-03  
    5    -382.3003055378      3.23e-04  
    6    -382.3003613747      3.18e-05  
    7    -382.3003619866      4.08e-06  
    8    -382.3003619980      8.07e-07  
    9    -382.3003619984      2.35e-07  
   10    -382.3003619984      1.01e-07  
   11    -382.3003619984      8.88e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.25s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3003619984
 Total energy in the final basis set =     -382.3003619984

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

                    Orbital Energies (a.u.)
 --------------------------------------------------------------

 Alpha MOs
 -- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 -0.216  -0.198  -0.160
 -- Virtual --
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
  0.816
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004104
      2 C                    -0.079244
      3 C                    -0.077213
      4 C                    -0.004104
      5 C                    -0.079244
      6 C                    -0.077213
      7 H                     0.078761
      8 H                     0.079722
      9 H                     0.078761
     10 H                     0.079722
     11 C                    -0.075269
     12 C                    -0.156380
     13 H                     0.078811
     14 H                     0.078363
     15 H                     0.076553
     16 C                    -0.075269
     17 C                    -0.156380
     18 H                     0.078811
     19 H                     0.078363
     20 H                     0.076553
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.1432     XY       0.1106     YY     -50.9644
        XZ       0.0000     YZ       0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ      -0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX    -329.5801   XXXY      -3.5183   XXYY    -358.4239
      XYYY      -0.5442   YYYY   -1811.1615   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ     -72.1347   XYZZ       0.0483   YYZZ    -356.7119
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0086089  -0.0191353  -0.0196976   0.0086089   0.0191353   0.0196976
    2   0.0505534  -0.0062266   0.0013703  -0.0505534   0.0062266  -0.0013703
    3   0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1   0.0012181   0.0014273  -0.0012181  -0.0014273   0.0045844  -0.0131554
    2   0.0002889   0.0033626  -0.0002889  -0.0033626   0.0393798  -0.0233232
    3  -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0003256   0.0020084   0.0029378  -0.0045844   0.0131554  -0.0003256
    2  -0.0029878   0.0015249  -0.0002367  -0.0393798   0.0233232   0.0029878
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
           19          20
    1  -0.0020084  -0.0029378
    2  -0.0015249   0.0002367
    3  -0.0000000  -0.0000000
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.92 s  wall 1.03 s
=======================================================
            AB INITIO MOLECULAR DYNAMICS
=======================================================
Created directory /tmp/qchem/qchem109939/AIMD
AIMD will take 35 BOMD steps Velocity Verlet integration
Time step = 25.00000 a.u. ( = 0.60472 fs)
Total simulation time requested = 21.165 fs
Integral threshold = 10**(-11)
SCF convergence threshold = 10**(-8)
Generating viewable xyz trajectory,
 file (in Angstroms) at AIMD/View.xyz
Choosing nuclear velocities from Maxwell-Boltzmann
Velocities sampled from Maxwell-Boltzmann at T = 298.0 K
sqrt(kT/m) and (vx,vy,vz) for each atom:
  1   2.0771e-04  -2.13e-04  -2.00e-04  -2.11e-04 
  2   2.0771e-04  -2.40e-04  -3.40e-04   1.41e-04 
  3   2.0771e-04   3.35e-04  -2.41e-04  -2.55e-04 
  4   2.0771e-04   1.53e-04  -6.11e-05   1.41e-04 
  5   2.0771e-04   3.37e-04   1.26e-06  -5.77e-05 
  6   2.0771e-04   8.19e-05  -3.54e-05  -1.11e-04 
  7   7.1671e-04   6.38e-04  -4.46e-05   2.66e-04 
  8   7.1671e-04   2.41e-04  -2.47e-03  -4.71e-04 
  9   7.1671e-04   2.79e-04  -8.62e-04  -1.27e-03 
 10   7.1671e-04  -2.51e-04  -4.94e-04   3.17e-05 
 11   2.0771e-04   1.68e-04   2.01e-04  -4.67e-05 
 12   2.0771e-04   1.84e-04  -4.60e-05   1.34e-05 
 13   7.1671e-04   5.19e-04  -1.04e-03  -1.14e-03 
 14   7.1671e-04   1.71e-04   6.44e-04   2.68e-04 
 15   7.1671e-04   5.94e-04  -4.14e-04   7.55e-05 
 16   2.0771e-04  -1.16e-04  -2.16e-04  -3.55e-04 
 17   2.0771e-04  -8.95e-05   9.42e-05   2.86e-04 
 18   7.1671e-04  -4.94e-04  -1.70e-03   1.12e-03 
 19   7.1671e-04  -4.15e-05   2.52e-04   1.63e-04 
 20   7.1671e-04   1.57e-03   7.47e-04  -2.10e-04 
T(nuclear) = 0.03153671 a.u.
v(c.o.m.) = (  8.0368e-05,  -1.1951e-04,  -5.0796e-05)
T(c.o.m.) = 2.76507e-03 a.u.
kT/2 = 0.000472 a.u.
Tx   = 0.008491 a.u.
Ty   = 0.014725 a.u.
Tz   = 0.008320 a.u.
Mean velocities (a.u.):   1.9132e-04  -3.1106e-04  -8.0372e-05
Removing c.o.m. velocity
T(nuclear) = 0.02777914 a.u.
v(c.o.m.) = ( -2.8093e-21,   3.7457e-21,   7.1403e-21)
T(c.o.m.) = 8.64368e-36 a.u.
kT   = 0.000944 a.u. = 0.59 kcal/mol
Tx   = 0.007524 a.u. = 4.72 kcal/mol
Ty   = 0.011833 a.u. = 7.43 kcal/mol
Tz   = 0.008422 a.u. = 5.28 kcal/mol
Initial velocities in m/s
  1     -5.6086e+02     -2.9584e+02     -4.0051e+02 
  2     -6.2138e+02     -6.0239e+02      3.6884e+02 
  3      6.3819e+02     -3.8562e+02     -4.9677e+02 
  4      2.3837e+02      7.9723e+00      3.6975e+02 
  5      6.4246e+02      1.4446e+02     -6.5917e+01 
  6      8.3937e+01      6.4296e+01     -1.8236e+02 
  7      2.6200e+02      1.5897e+03      1.2998e+03 
  8     -6.0704e+02     -3.7153e+03     -3.1416e+02 
  9     -5.2522e+02     -1.9829e+02     -2.0511e+03 
 10     -1.6835e+03      6.0634e+02      7.8651e+02 
 11      2.7254e+02      5.8067e+02     -4.1889e+01 
 12      3.0795e+02      4.0994e+01      8.9473e+01 
 13      1.4310e+00     -5.7817e+02     -1.7674e+03 
 14     -7.6123e+02      3.0971e+03      1.3042e+03 
 15      1.6432e+02      7.8187e+02      8.8229e+02 
 16     -3.5004e+02     -3.3129e+02     -7.1623e+02 
 17     -2.9101e+02      3.4769e+02      6.8530e+02 
 18     -2.2144e+03     -2.0328e+03      3.1754e+03 
 19     -1.2254e+03      2.2377e+03      1.0746e+03 
 20      2.3006e+03      3.3207e+03      2.5719e+02 
----------------------------------------------------------------------------
       Nuclear coordinates (Angst) and velocities (a.u.)
----------------------------------------------------------------------------
             x        y        z            v_x         v_y        v_z
----------------------------------------------------------------------------
1      C    0.2787  -1.3668   0.0000    -2.5637e-04  -1.3523e-04  -1.8307e-04
2      C    1.3230  -0.4417   0.0000    -2.8403e-04  -2.7536e-04   1.6860e-04
3      C    1.0443   0.9248   0.0000     2.9172e-04  -1.7627e-04  -2.2707e-04
4      C   -0.2787   1.3668   0.0000     1.0896e-04   3.6442e-06   1.6902e-04
5      C   -1.3230   0.4417   0.0000     2.9367e-04   6.6033e-05  -3.0131e-05
6      C   -1.0443  -0.9248   0.0000     3.8368e-05   2.9390e-05  -8.3359e-05
7      H    2.3660  -0.7904   0.0000     1.1976e-04   7.2666e-04   5.9413e-04
8      H    1.8675   1.6541   0.0000    -2.7748e-04  -1.6983e-03  -1.4360e-04
9      H   -2.3660   0.7904   0.0000    -2.4008e-04  -9.0639e-05  -9.3758e-04
10     H   -1.8675  -1.6541   0.0000    -7.6954e-04   2.7716e-04   3.5951e-04
11     C   -0.5866   2.8759   0.0000     1.2458e-04   2.6542e-04  -1.9148e-05
12     C    0.3635   3.8008   0.0000     1.4077e-04   1.8739e-05   4.0899e-05
13     H   -1.6565   3.1239   0.0000     6.5412e-07  -2.6428e-04  -8.0786e-04
14     H    0.1443   4.8769   0.0000    -3.4796e-04   1.4157e-03   5.9616e-04
15     H    1.4334   3.5527   0.0000     7.5110e-05   3.5740e-04   4.0330e-04
16     C    0.5866  -2.8759   0.0000    -1.6000e-04  -1.5143e-04  -3.2739e-04
17     C   -0.3635  -3.8008   0.0000    -1.3302e-04   1.5893e-04   3.1325e-04
18     H    1.6565  -3.1239   0.0000    -1.0122e-03  -9.2921e-04   1.4515e-03
19     H   -0.1443  -4.8769   0.0000    -5.6012e-04   1.0228e-03   4.9121e-04
20     H   -1.4334  -3.5527   0.0000     1.0516e-03   1.5179e-03   1.1756e-04
----------------------------------------------------------------------------
Write nuclear velocities every 1 time steps

TIME STEP #1 (t = 0.000 a.u. = 0.00000 fs)
--------------------------------------
 Instantaneous Temperature = 292.4 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2753529454    -1.3690028190    -0.0024219601
    2      C       1.3194174521    -0.4453314874     0.0022304426
    3      C       1.0483532547     0.9225075001    -0.0030040681
    4      C      -0.2773031168     1.3672620030     0.0022359822
    5      C      -1.3192899920     0.4425622594    -0.0003986132
    6      C      -1.0439863876    -0.9244506074    -0.0011027941
    7      H       2.3674291323    -0.7807899532     0.0078600480
    8      H       1.8636615514     1.6313101227    -0.0018997767
    9      H      -2.3690209129     0.7892041674    -0.0124036347
   10      H      -1.8775131008    -1.6501106060     0.0047561633
   11      C      -0.5849782192     2.8791130153    -0.0002533112
   12      C       0.3654635787     3.8011884208     0.0005410647
   13      H      -1.6564983349     3.1207157261    -0.0106875674
   14      H       0.1395115238     4.8955241263     0.0078869036
   15      H       1.4341171117     3.5574698555     0.0053354154
   16      C       0.5845095819    -2.8776050049    -0.0043311861
   17      C      -0.3653611109    -3.7988379675     0.0041441551
   18      H       1.6431162326    -3.1365049649     0.0192021985
   19      H      -0.1515249191    -4.8632634689     0.0064983833
   20      H      -1.4192110654    -3.5326606572     0.0015552751
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.1883490255 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9422663480      1.39E-01
    2    -382.2923988046      3.12E-03
    3    -382.2926388673      3.37E-03
    4    -382.2984033868      1.12E-03
    5    -382.2990488516      3.28E-04
    6    -382.2991063880      3.31E-05
    7    -382.2991070507      4.41E-06
    8    -382.2991070617      2.02E-06
    9    -382.2991070641      6.96E-07
   10    -382.2991070644      1.71E-07
   11    -382.2991070644      9.18E-08
   12    -382.2991070645      1.01E-08
   13    -382.2991070645      5.05E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29910706
 Total energy in the final basis set = -382.29910706
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0112350  -0.0221783  -0.0038752   0.0045573   0.0252403   0.0249592
    2   0.0523130  -0.0090411   0.0115114  -0.0518218   0.0048482   0.0011237
    3  -0.0002750   0.0006532  -0.0014583   0.0013855   0.0006121  -0.0001635
            7           8           9          10          11          12
    1   0.0023790  -0.0100306  -0.0057192  -0.0051242   0.0061385  -0.0093661
    2   0.0021294  -0.0079582   0.0006442  -0.0056632   0.0433499  -0.0396805
    3   0.0003454   0.0000262  -0.0008576   0.0005958   0.0007237  -0.0010186
           13          14          15          16          17          18
    1  -0.0000602  -0.0012531   0.0011253  -0.0012317   0.0097960  -0.0072771
    2  -0.0037213   0.0155431   0.0004871  -0.0411456   0.0156857   0.0028086
    3  -0.0005566   0.0006959  -0.0000675  -0.0026594   0.0008738   0.0012565
           19          20
    1  -0.0031973   0.0063525
    2   0.0083445   0.0002427
    3  -0.0004396   0.0003282
 Max gradient component =       5.231E-02
 RMS gradient           =       1.523E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #2 (t = 25.000 a.u. = 0.60472 fs)
--------------------------------------
 Instantaneous Temperature = 279.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2721962792    -1.3719649681    -0.0048397625
    2      C       1.3161398205    -0.4487905279     0.0044510084
    3      C       1.0524200410     0.9199911719    -0.0059860867
    4      C      -0.2759956573     1.3684759102     0.0044510161
    5      C      -1.3159311971     0.4433154655    -0.0008064809
    6      C      -1.0440050882    -0.9240684246    -0.0022031158
    7      H       2.3684755546    -0.7715859914     0.0156579179
    8      H       1.8616679173     1.6099729498    -0.0038042748
    9      H      -2.3710577913     0.7879151089    -0.0246528810
   10      H      -1.8866427821    -1.6451217277     0.0094050674
   11      C      -0.5834575593     2.8816712882    -0.0005175640
   12      C       0.3675668887     3.8022125945     0.0010975307
   13      H      -1.6565081453     3.1181582549    -0.0212749237
   14      H       0.1349530372     4.9113177474     0.0156485343
   15      H       1.4346437671     3.5621316252     0.0106829914
   16      C       0.5824460971    -2.8786885959    -0.0086221625
   17      C      -0.3673684535    -3.7971488958     0.0082750993
   18      H       1.6310648566    -3.1495724328     0.0381781883
   19      H      -0.1581786374    -4.8510968160     0.0130759050
   20      H      -1.4061778684    -3.5126446172     0.0030514605
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.3290728980 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9576736570      1.39E-01
    2    -382.2897126055      3.14E-03
    3    -382.2898847153      3.41E-03
    4    -382.2958055791      1.11E-03
    5    -382.2964390254      3.35E-04
    6    -382.2964991073      3.54E-05
    7    -382.2964998611      5.09E-06
    8    -382.2964998731      3.02E-06
    9    -382.2964998789      6.55E-07
   10    -382.2964998792      2.45E-07
   11    -382.2964998792      8.67E-08
   12    -382.2964998792      1.31E-08
   13    -382.2964998792      6.05E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.10 s  wall 5.10 s
 SCF   energy in the final basis set = -382.29649988
 Total energy in the final basis set = -382.29649988
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0135818  -0.0243721   0.0118610   0.0006199   0.0297711   0.0286693
    2   0.0525612  -0.0112332   0.0206875  -0.0517323   0.0033447   0.0029729
    3  -0.0005618   0.0013026  -0.0028920   0.0027705   0.0012793  -0.0003439
            7           8           9          10          11          12
    1   0.0031772  -0.0211526  -0.0091854  -0.0078406   0.0070293  -0.0051896
    2   0.0039883  -0.0186197   0.0012725  -0.0070858   0.0455390  -0.0514984
    3   0.0006878   0.0000187  -0.0017692   0.0012058   0.0014337  -0.0021018
           13          14          15          16          17          18
    1  -0.0006280  -0.0038727  -0.0008183   0.0010693   0.0064179  -0.0127933
    2  -0.0042670   0.0260792   0.0011289  -0.0412554   0.0079011   0.0023010
    3  -0.0011056   0.0014886  -0.0001519  -0.0051350   0.0017880   0.0023336
           19          20
    1  -0.0041826   0.0150022
    2   0.0176567   0.0002587
    3  -0.0009247   0.0006772
 Max gradient component =       5.256E-02
 RMS gradient           =       1.721E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #3 (t = 50.000 a.u. = 1.20944 fs)
--------------------------------------
 Instantaneous Temperature = 253.0 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2692449643    -1.3757218209    -0.0072490710
    2      C       1.3132306845    -0.4520797267     0.0066518794
    3      C       1.0563074944     0.9171620575    -0.0089243794
    4      C      -0.2746975708     1.3704719882     0.0066241606
    5      C      -1.3130225281     0.4440181003    -0.0012336912
    6      C      -1.0444572566    -0.9237311902    -0.0032982379
    7      H       2.3689500033    -0.7631000218     0.0233319720
    8      H       1.8634822969     1.5919877953    -0.0057121396
    9      H      -2.3714410628     0.7863969666    -0.0365836301
   10      H      -1.8943609602    -1.6388572278     0.0138369043
   11      C      -0.5820431797     2.8835410303    -0.0008034937
   12      C       0.3697486627     3.8040154029     0.0016857745
   13      H      -1.6564048940     3.1163689445    -0.0316632494
   14      H       0.1310917286     4.9224164416     0.0231421715
   15      H       1.4353177462     3.5665901590     0.0160579057
   16      C       0.5803664449    -2.8791484225    -0.0128355004
   17      C      -0.3694728313    -3.7955792857     0.0123790099
   18      H       1.6213166037    -3.1630541301     0.0567340757
   19      H      -0.1640793736    -4.8421088169     0.0198199011
   20      H      -1.3958454490    -3.4926751537     0.0044257378
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.4090081081 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9676650735      1.40E-01
    2    -382.2869246656      3.17E-03
    3    -382.2869728267      3.47E-03
    4    -382.2931234266      1.10E-03
    5    -382.2937456236      3.43E-04
    6    -382.2938086364      3.76E-05
    7    -382.2938094896      5.62E-06
    8    -382.2938095040      3.39E-06
    9    -382.2938095114      6.10E-07
   10    -382.2938095116      2.37E-07
   11    -382.2938095116      9.55E-08
   12    -382.2938095116      1.58E-08
   13    -382.2938095116      6.55E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29380951
 Total energy in the final basis set = -382.29380951
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0155289  -0.0256178   0.0245373  -0.0028867   0.0322207   0.0304408
    2   0.0511803  -0.0125804   0.0265185  -0.0503062   0.0018707   0.0039229
    3  -0.0008706   0.0019496  -0.0042931   0.0041449   0.0019437  -0.0005110
            7           8           9          10          11          12
    1   0.0035401  -0.0292386  -0.0111770  -0.0092613   0.0070258  -0.0010509
    2   0.0058202  -0.0263322   0.0014722  -0.0074224   0.0458542  -0.0579580
    3   0.0010181  -0.0000108  -0.0026776   0.0017987   0.0021208  -0.0031626
           13          14          15          16          17          18
    1  -0.0012879  -0.0056811  -0.0025098   0.0012346   0.0042464  -0.0158722
    2  -0.0046239   0.0324851   0.0016108  -0.0395581   0.0015309   0.0012127
    3  -0.0016427   0.0022919  -0.0002469  -0.0075350   0.0027301   0.0033556
           19          20
    1  -0.0046478   0.0215145
    2   0.0246140   0.0006889
    3  -0.0014229   0.0010198
 Max gradient component =       5.796E-02
 RMS gradient           =       1.875E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.1 s (wall)

TIME STEP #4 (t = 75.000 a.u. = 1.81416 fs)
--------------------------------------
 Instantaneous Temperature = 225.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2665284405    -1.3802524980    -0.0096452162
    2      C       1.3107088786    -0.4551787154     0.0088232733
    3      C       1.0598239545     0.9139319950    -0.0117977627
    4      C      -0.2733558391     1.3732286747     0.0087346353
    5      C      -1.3106010230     0.4446924513    -0.0016902889
    6      C      -1.0453696771    -0.9234532686    -0.0043856333
    7      H       2.3687871396    -0.7556618367     0.0308227464
    8      H       1.8705603746     1.5787431073    -0.0076180545
    9      H      -2.3698121817     0.7846137943    -0.0480323369
   10      H      -1.9004118740    -1.6312565038     0.0179449323
   11      C      -0.5807350267     2.8847174766    -0.0011214895
   12      C       0.3719463266     3.8066945126     0.0023218360
   13      H      -1.6560697860     3.1154120557    -0.0417558557
   14      H       0.1282531613     4.9276670014     0.0302232137
   15      H       1.4364435612     3.5707587003     0.0214772607
   16      C       0.5782681260    -2.8790101475    -0.0169349122
   17      C      -0.3716414132    -3.7940328223     0.0164416428
   18      H       1.6144257499    -3.1767541520     0.0746858623
   19      H      -0.1691433809    -4.8375519551     0.0268200554
   20      H      -1.3893861818    -3.4728297029     0.0056164193
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.4127890503 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9704085826      1.40E-01
    2    -382.2853796452      3.19E-03
    3    -382.2853052859      3.52E-03
    4    -382.2916654178      1.10E-03
    5    -382.2922814480      3.51E-04
    6    -382.2923473702      3.94E-05
    7    -382.2923483016      5.94E-06
    8    -382.2923483177      3.53E-06
    9    -382.2923483256      5.51E-07
   10    -382.2923483258      1.06E-07
   11    -382.2923483258      5.92E-08
   12    -382.2923483258      1.13E-08
   13    -382.2923483258      4.52E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.14 s  wall 5.14 s
 SCF   energy in the final basis set = -382.29234833
 Total energy in the final basis set = -382.29234833
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0169778  -0.0258941   0.0314353  -0.0057207   0.0323336   0.0300893
    2   0.0481151  -0.0129228   0.0269975  -0.0475875   0.0005257   0.0038689
    3  -0.0012104   0.0025934  -0.0056623   0.0054967   0.0025420  -0.0006349
            7           8           9          10          11          12
    1   0.0034504  -0.0318089  -0.0114640  -0.0092400   0.0060028   0.0026462
    2   0.0075699  -0.0291589   0.0011861  -0.0066109   0.0443110  -0.0588294
    3   0.0013279  -0.0000378  -0.0035206   0.0023435   0.0027736  -0.0041272
           13          14          15          16          17          18
    1  -0.0019421  -0.0066000  -0.0036085  -0.0012510   0.0042162  -0.0160297
    2  -0.0047968   0.0345972   0.0018754  -0.0359918  -0.0021252  -0.0006197
    3  -0.0021613   0.0030250  -0.0003407  -0.0099999   0.0036730   0.0044869
           19          20
    1  -0.0043436   0.0247065
    2   0.0276506   0.0019456
    3  -0.0018829   0.0013157
 Max gradient component =       5.883E-02
 RMS gradient           =       1.898E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #5 (t = 100.000 a.u. = 2.41888 fs)
--------------------------------------
 Instantaneous Temperature = 210.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2640686139    -1.3855106559    -0.0120230613
    2      C       1.3085785802    -0.4580823167     0.0109554553
    3      C       1.0628651256     0.9102937417    -0.0145855347
    4      C      -0.2719276136     1.3767048645     0.0107620024
    5      C      -1.3086683882     0.4453588533    -0.0021853209
    6      C      -1.0467370347    -0.9232338434    -0.0054634290
    7      H       2.3680031123    -0.7495864210     0.0380744675
    8      H       1.8833648560     1.5707477654    -0.0095171602
    9      H      -2.3661194910     0.7826171025    -0.0588472472
   10      H      -1.9047993546    -1.6224656498     0.0216310660
   11      C      -0.5795176328     2.8852239588    -0.0014814213
   12      C       0.3741039811     3.8102630986     0.0030202985
   13      H      -1.6553850568     3.1153187047    -0.0514593737
   14      H       0.1266027689     4.9266891922     0.0367596792
   15      H       1.4382190024     3.5745896144     0.0269579437
   16      C       0.5761887215    -2.8783276914    -0.0208831294
   17      C      -0.3738737424    -3.7924542271     0.0204487409
   18      H       1.6104206439    -3.1903426099     0.0918298910
   19      H      -0.1734254309    -4.8379728960     0.0341591714
   20      H      -1.3873747095    -3.4533345073     0.0065702331
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.3355224899 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.72E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9653341616      1.39E-01
    2    -382.2856198868      3.21E-03
    3    -382.2854586075      3.56E-03
    4    -382.2919532276      1.10E-03
    5    -382.2925701687      3.58E-04
    6    -382.2926389001      4.04E-05
    7    -382.2926398776      6.34E-06
    8    -382.2926398944      4.02E-06
    9    -382.2926399038      7.41E-07
   10    -382.2926399041      3.37E-07
   11    -382.2926399041      8.62E-08
   12    -382.2926399041      1.72E-08
   13    -382.2926399041      7.00E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29263990
 Total energy in the final basis set = -382.29263990
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0178641  -0.0252607   0.0313639  -0.0077590   0.0300961   0.0276351
    2   0.0433857  -0.0122048   0.0215046  -0.0436420  -0.0006383   0.0028452
    3  -0.0015870   0.0032310  -0.0070008   0.0068128   0.0030170  -0.0006901
            7           8           9          10          11          12
    1   0.0029476  -0.0278299  -0.0100145  -0.0077943   0.0039542   0.0055264
    2   0.0091753  -0.0264873   0.0004167  -0.0047202   0.0410197  -0.0541448
    3   0.0016107  -0.0000369  -0.0042412   0.0028142   0.0033788  -0.0049357
           13          14          15          16          17          18
    1  -0.0025003  -0.0065786  -0.0038851  -0.0061319   0.0066447  -0.0134684
    2  -0.0047948   0.0324097   0.0018877  -0.0306436  -0.0024807  -0.0031811
    3  -0.0026526   0.0036178  -0.0004181  -0.0126254   0.0045800   0.0058477
           19          20
    1  -0.0031975   0.0241161
    2   0.0260183   0.0042746
    3  -0.0022439   0.0015216
 Max gradient component =       5.414E-02
 RMS gradient           =       1.759E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #6 (t = 125.000 a.u. = 3.02361 fs)
--------------------------------------
 Instantaneous Temperature = 213.2 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2618788843    -1.3914247881    -0.0143769110
    2      C       1.3068302123    -0.4608013869     0.0130387859
    3      C       1.0654320874     0.9063303471    -0.0172674572
    4      C      -0.2703820753     1.3808409031     0.0126863628
    5      C      -1.3071907934     0.4460349062    -0.0027259681
    6      C      -1.0485222234    -0.9230574361    -0.0065307907
    7      H       2.3666884373    -0.7451627863     0.0450362186
    8      H       1.9011794189     1.5675208047    -0.0114096219
    9      H      -2.3606239404     0.7805453991    -0.0688986377
   10      H      -1.9077836651    -1.6128250338     0.0248105675
   11      C      -0.5783600249     2.8851102407    -0.0018924393
   12      C       0.3761780783     3.8146503309     0.0037933873
   13      H      -1.6542502107     3.1160885384    -0.0606853559
   14      H       0.1261366859     4.9198768101     0.0426448429
   15      H       1.4406938608     3.5780806959     0.0325138885
   16      C       0.5742020285    -2.8771819167    -0.0246404564
   17      C      -0.3762065365    -3.7908381248     0.0243865914
   18      H       1.6088401985    -3.2033583894     0.1079211797
   19      H      -0.1771318487    -4.8430777988     0.0419022496
   20      H      -1.3897047503    -3.4346088567     0.0072501138
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   450.1852261618 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.72E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9534030419      1.39E-01
    2    -382.2870321061      3.21E-03
    3    -382.2868120163      3.58E-03
    4    -382.2933787700      1.11E-03
    5    -382.2940027602      3.67E-04
    6    -382.2940745386      4.12E-05
    7    -382.2940755465      7.38E-06
    8    -382.2940755654      5.08E-06
    9    -382.2940755797      8.73E-07
   10    -382.2940755801      3.67E-07
   11    -382.2940755802      7.76E-08
   12    -382.2940755802      1.76E-08
   13    -382.2940755802      7.49E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.12 s
 SCF   energy in the final basis set = -382.29407558
 Total energy in the final basis set = -382.29407558
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0181652  -0.0238516   0.0252909  -0.0090124   0.0257304   0.0233108
    2   0.0370908  -0.0104915   0.0111907  -0.0385592  -0.0016161   0.0010220
    3  -0.0020022   0.0038578  -0.0082994   0.0080807   0.0033259  -0.0006602
            7           8           9          10          11          12
    1   0.0021245  -0.0183293  -0.0069913  -0.0051086   0.0009917   0.0072891
    2   0.0105708  -0.0193883  -0.0007772  -0.0019447   0.0361689  -0.0440784
    3   0.0018630   0.0000027  -0.0047971   0.0031939   0.0039227  -0.0055377
           13          14          15          16          17          18
    1  -0.0028933  -0.0055710  -0.0032741  -0.0124774   0.0111371  -0.0089820
    2  -0.0046301   0.0259634   0.0016395  -0.0237641   0.0001348  -0.0062558
    3  -0.0031063   0.0040090  -0.0004642  -0.0154051   0.0054147   0.0074504
           19          20
    1  -0.0013633   0.0201452
    2   0.0201097   0.0076149
    3  -0.0024538   0.0016054
 Max gradient component =       4.408E-02
 RMS gradient           =       1.490E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.1 s (wall)

TIME STEP #7 (t = 150.000 a.u. = 3.62833 fs)
--------------------------------------
 Instantaneous Temperature = 227.4 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2599638056    -1.3978997177    -0.0167004884
    2      C       1.3054424710    -0.4633618303     0.0150637882
    3      C       1.0676166609     0.9021977544    -0.0198238965
    4      C      -0.2687002734     1.3855599407     0.0144885463
    5      C      -1.3061022308     0.4467353942    -0.0033169014
    6      C      -1.0506598620    -0.9228964804    -0.0075881699
    7      H       2.3649912969    -0.7426421655     0.0516625880
    8      H       1.9222937239     1.5677842357    -0.0133025671
    9      H      -2.3538697695     0.7786136060    -0.0780864212
   10      H      -1.9098482918    -1.6028343264     0.0274150808
   11      C      -0.5772174105     2.8844496641    -0.0023627664
   12      C       0.3781419672     3.8197040105     0.0046502040
   13      H      -1.6525945011     3.1176919007    -0.0693521261
   14      H       0.1266735287     4.9083903570     0.0478082834
   15      H       1.4437581377     3.5812766274     0.0381534050
   16      C       0.5724039894    -2.8756768381    -0.0281648646
   17      C      -0.3787077186    -3.7892240602     0.0282425746
   18      H       1.6088767455    -3.2152479678     0.1226712040
   19      H      -0.1805928369    -4.8518029651     0.0500870813
   20      H      -1.3956614475    -3.4172540749     0.0076409780
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.9795100800 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.73E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9367360202      1.39E-01
    2    -382.2882948917      3.22E-03
    3    -382.2880025030      3.60E-03
    4    -382.2946455054      1.12E-03
    5    -382.2952796499      3.77E-04
    6    -382.2953552526      4.26E-05
    7    -382.2953563099      9.21E-06
    8    -382.2953563404      5.84E-06
    9    -382.2953563598      7.88E-07
   10    -382.2953563601      3.40E-07
   11    -382.2953563602      8.38E-08
   12    -382.2953563602      1.86E-08
   13    -382.2953563602      8.01E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29535636
 Total energy in the final basis set = -382.29535636
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0179012  -0.0218583   0.0157357  -0.0096017   0.0196969   0.0175694
    2   0.0294057  -0.0079534  -0.0016503  -0.0324540  -0.0024536  -0.0012936
    3  -0.0024521   0.0044688  -0.0095353   0.0092887   0.0034500  -0.0005421
            7           8           9          10          11          12
    1   0.0011180  -0.0058113  -0.0027605  -0.0015455  -0.0026699   0.0077766
    2   0.0116910  -0.0099978  -0.0022787   0.0013951   0.0300105  -0.0290507
    3   0.0020845   0.0000713  -0.0051699   0.0034790   0.0043924  -0.0058911
           13          14          15          16          17          18
    1  -0.0030812  -0.0035634  -0.0018917  -0.0190111   0.0167584  -0.0036589
    2  -0.0043166   0.0154534   0.0011537  -0.0157247   0.0046624  -0.0094867
    3  -0.0035120   0.0041499  -0.0004690  -0.0182307   0.0061531   0.0091938
           19          20
    1   0.0008325   0.0138672
    2   0.0112860   0.0116023
    3  -0.0024861   0.0015567
 Max gradient component =       3.245E-02
 RMS gradient           =       1.189E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #8 (t = 175.000 a.u. = 4.23305 fs)
--------------------------------------
 Instantaneous Temperature = 240.1 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2583193863    -1.4048192492    -0.0189869912
    2      C       1.3043852182    -0.4658020213     0.0170212236
    3      C       1.0695633165     0.8980901129    -0.0222361655
    4      C      -0.2668732978     1.3907696690     0.0161502887
    5      C      -1.3053114768     0.4474729796    -0.0039599972
    6      C      -1.0530631430    -0.9227159668    -0.0086373534
    7      H       2.3630928802    -0.7422262279     0.0579136941
    8      H       1.9444542044     1.5698475219    -0.0152083488
    9      H      -2.3466186461     0.7770920428    -0.0863434904
   10      H      -1.9116346888    -1.5930947664     0.0293932843
   11      C      -0.5760344275     2.8833353418    -0.0028995052
   12      C       0.3799882779     3.8251969239     0.0055960911
   13      H      -1.6503840998     3.1200723673    -0.0773866391
   14      H       0.1278518779     4.8941218976     0.0522246400
   15      H       1.4471629635     3.5842648643     0.0438773444
   16      C       0.5708933906    -2.8739340091    -0.0314136318
   17      C      -0.3814622806    -3.7876804887     0.0320055252
   18      H       1.6095719853    -3.2254296922     0.1357661032
   19      H      -0.1842036993    -4.8625598928     0.0587194803
   20      H      -1.4041145862    -3.4019880045     0.0077516011
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.7386809850 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.74E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9177973797      1.38E-01
    2    -382.2882460640      3.23E-03
    3    -382.2878206023      3.64E-03
    4    -382.2946182154      1.13E-03
    5    -382.2952622326      3.90E-04
    6    -382.2953428064      4.49E-05
    7    -382.2953439642      1.13E-05
    8    -382.2953440176      5.96E-06
    9    -382.2953440385      6.60E-07
   10    -382.2953440387      2.77E-07
   11    -382.2953440388      9.88E-08
   12    -382.2953440388      1.99E-08
   13    -382.2953440388      7.91E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29534404
 Total energy in the final basis set = -382.29534404
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0171281  -0.0195047   0.0054910  -0.0097090   0.0126886   0.0110730
    2   0.0205736  -0.0048281  -0.0146302  -0.0254670  -0.0032527  -0.0036694
    3  -0.0029282   0.0050592  -0.0106813   0.0104260   0.0034025  -0.0003481
            7           8           9          10          11          12
    1   0.0000939   0.0069772   0.0021057   0.0023559  -0.0067366   0.0070613
    2   0.0124752  -0.0004976  -0.0039117   0.0048592   0.0228466  -0.0100356
    3   0.0022788   0.0001470  -0.0053727   0.0036817   0.0047780  -0.0059753
           13          14          15          16          17          18
    1  -0.0030572  -0.0006534  -0.0000123  -0.0244825   0.0223569   0.0014389
    2  -0.0038704   0.0015500   0.0004853  -0.0069484   0.0097648  -0.0124747
    3  -0.0038608   0.0040211  -0.0004303  -0.0209366   0.0067886   0.0109080
           19          20
    1   0.0030113   0.0066300
    2   0.0013374   0.0156937
    3  -0.0023468   0.0013895
 Max gradient component =       2.547E-02
 RMS gradient           =       1.011E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #9 (t = 200.000 a.u. = 4.83777 fs)
--------------------------------------
 Instantaneous Temperature = 239.7 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2569339364    -1.4120498452    -0.0212292212
    2      C       1.3036228689    -0.4681692135     0.0189021664
    3      C       1.0714269499     0.8942036736    -0.0244869373
    4      C      -0.2648995267     1.3963644476     0.0176543947
    5      C      -1.3047125684     0.4482597452    -0.0046545367
    6      C      -1.0556338437    -0.9224799735    -0.0096812736
    7      H       2.3611775515    -0.7440561501     0.0637545575
    8      H       1.9653586064     1.5720003893    -0.0171405920
    9      H      -2.3397466034     0.7762746763    -0.0936333301
   10      H      -1.9138452117    -1.5842299808     0.0307086928
   11      C      -0.5747495906     2.8818755889    -0.0035084851
   12      C       0.3817278239     3.8308415713     0.0066323229
   13      H      -1.6476233184     3.1231496037    -0.0847261146
   14      H       0.1291478542     4.8795744011     0.0559170956
   15      H       1.4505700097     3.5871657305     0.0496787461
   16      C       0.5697529566    -2.8720861226    -0.0343458457
   17      C      -0.3845548689    -3.7862845573     0.0356658349
   18      H       1.6100081944    -3.2333656450     0.1468972860
   19      H      -0.1883566768    -4.8735575949     0.0677743694
   20      H      -1.4137612908    -3.3895471913     0.0076120810
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.4793205217 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.75E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8985692211      1.38E-01
    2    -382.2865473198      3.24E-03
    3    -382.2859070431      3.70E-03
    4    -382.2929705519      1.14E-03
    5    -382.2936221471      4.05E-04
    6    -382.2937087701      4.80E-05
    7    -382.2937100833      1.30E-05
    8    -382.2937101613      5.85E-06
    9    -382.2937101818      5.92E-07
   10    -382.2937101821      2.11E-07
   11    -382.2937101821      1.04E-07
   12    -382.2937101821      2.21E-08
   13    -382.2937101821      7.59E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.12 s
 SCF   energy in the final basis set = -382.29371018
 Total energy in the final basis set = -382.29371018
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0159265  -0.0170194  -0.0033566  -0.0095276   0.0055848   0.0046324
    2   0.0108911  -0.0013787  -0.0259750  -0.0177639  -0.0041652  -0.0055952
    3  -0.0034179   0.0056241  -0.0117163   0.0114820   0.0032316  -0.0001054
            7           8           9          10          11          12
    1  -0.0007758   0.0179879   0.0068613   0.0059250  -0.0108679   0.0055374
    2   0.0128728   0.0075572  -0.0054483   0.0079287   0.0150169   0.0110194
    3   0.0024525   0.0002079  -0.0054541   0.0038287   0.0050728  -0.0058203
           13          14          15          16          17          18
    1  -0.0028458   0.0028323   0.0019879  -0.0279177   0.0268710   0.0054792
    2  -0.0033088  -0.0141600  -0.0002815   0.0021412   0.0142605  -0.0148699
    3  -0.0041457   0.0036623  -0.0003561  -0.0233502   0.0073284   0.0124076
           19          20
    1   0.0048534  -0.0003151
    2  -0.0080705   0.0193291
    3  -0.0020694   0.0011374
 Max gradient component =       2.792E-02
 RMS gradient           =       1.076E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #10 (t = 225.000 a.u. = 5.44249 fs)
--------------------------------------
 Instantaneous Temperature = 223.0 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2557892885    -1.4194451105    -0.0234197735
    2      C       1.3031178467    -0.4705155600     0.0206980755
    3      C       1.0733413340     0.8907099656    -0.0265605643
    4      C      -0.2627817027     1.4022278085     0.0189848971
    5      C      -1.3041980993     0.4491094863    -0.0053979369
    6      C      -1.0582745841    -0.9221593828    -0.0107235999
    7      H       2.3594018896    -0.7482035089     0.0691539160
    8      H       1.9830247257     1.5727927699    -0.0191102616
    9      H      -2.3341097623     0.7764381467    -0.0999413004
   10      H      -1.9171223878    -1.5767925605     0.0313348456
   11      C      -0.5733004361     2.8801887865    -0.0041941633
   12      C       0.3833836476     3.8363196095     0.0077565554
   13      H      -1.6443502242     3.1268225111    -0.0913192675
   14      H       0.1299339456     4.8675760566     0.0589502411
   15      H       1.4536191808     3.5901172715     0.0555442491
   16      C       0.5690346270    -2.8702706097    -0.0369250143
   17      C      -0.3880537356    -3.7851042390     0.0392153419
   18      H       1.6094580135    -3.2386246352     0.1557947791
   19      H      -0.1933833836    -4.8831024099     0.0772017959
   20      H      -1.4233512629    -3.3805861006     0.0072678061
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.2112913254 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.76E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8801388300      1.38E-01
    2    -382.2838354563      3.26E-03
    3    -382.2829259671      3.78E-03
    4    -382.2903275249      1.15E-03
    5    -382.2909847406      4.20E-04
    6    -382.2910779562      5.11E-05
    7    -382.2910794459      1.41E-05
    8    -382.2910795420      5.81E-06
    9    -382.2910795625      6.29E-07
   10    -382.2910795628      2.69E-07
   11    -382.2910795628      9.72E-08
   12    -382.2910795628      1.99E-08
   13    -382.2910795628      7.71E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.14 s  wall 5.14 s
 SCF   energy in the final basis set = -382.29107956
 Total energy in the final basis set = -382.29107956
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0143880  -0.0146066  -0.0096771  -0.0092273  -0.0006640  -0.0009215
    2   0.0006919   0.0021368  -0.0346692  -0.0095328  -0.0053631  -0.0065770
    3  -0.0039062   0.0061596  -0.0126298   0.0124466   0.0030141   0.0001514
            7           8           9          10          11          12
    1  -0.0013405   0.0261076   0.0106873   0.0084707  -0.0147181   0.0039598
    2   0.0128486   0.0133589  -0.0066382   0.0100922   0.0068814   0.0309739
    3   0.0026137   0.0002392  -0.0054904   0.0039541   0.0052742  -0.0055346
           13          14          15          16          17          18
    1  -0.0024950   0.0062550   0.0037057  -0.0287072   0.0295171   0.0079172
    2  -0.0026507  -0.0289269  -0.0010434   0.0111382   0.0173488  -0.0164119
    3  -0.0043625   0.0031995  -0.0002628  -0.0253235   0.0077885   0.0135298
           19          20
    1   0.0061502  -0.0060251
    2  -0.0157102   0.0220524
    3  -0.0017042   0.0008432
 Max gradient component =       3.467E-02
 RMS gradient           =       1.300E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #11 (t = 250.000 a.u. = 6.04721 fs)
--------------------------------------
 Instantaneous Temperature = 196.1 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2548621818    -1.4268508369    -0.0255512658
    2      C       1.3028336702    -0.4728942146     0.0224008538
    3      C       1.0754020319     0.8877404419    -0.0284432339
    4      C      -0.2605243656     1.4082353015     0.0201272115
    5      C      -1.3036735906     0.4500403150    -0.0061869090
    6      C      -1.0609013925    -0.9217393510    -0.0117682149
    7      H       2.3578675517    -0.7546639501     0.0740827404
    8      H       1.9959908164     1.5711802061    -0.0211229913
    9      H      -2.3303969063     0.7777966588    -0.1052608631
   10      H      -1.9219245051    -1.5711719888     0.0312491555
   11      C      -0.5716287501     2.8783979398    -0.0049595848
   12      C       0.3849796009     3.8413293350     0.0089644681
   13      H      -1.6406279657     3.1309726135    -0.0971270602
   14      H       0.1295939842     4.8607852827     0.0614073959
   15      H       1.4560012383     3.5932566421     0.0614570664
   16      C       0.5687503387    -2.8686235024    -0.0391213024
   17      C      -0.3919988879    -3.7841862272     0.0426470899
   18      H       1.6074825280    -3.2409290670     0.1622565621
   19      H      -0.1995172772    -4.8898189971     0.0869360156
   20      H      -1.4318565644    -3.3755950036     0.0067717420
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.9388684928 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.77E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8628477712      1.37E-01
    2    -382.2813662683      3.27E-03
    3    -382.2802087285      3.84E-03
    4    -382.2879128534      1.16E-03
    5    -382.2885761926      4.33E-04
    6    -382.2886757429      5.33E-05
    7    -382.2886773756      1.47E-05
    8    -382.2886774817      5.87E-06
    9    -382.2886775028      7.16E-07
   10    -382.2886775031      3.55E-07
   11    -382.2886775031      9.20E-08
   12    -382.2886775031      2.04E-08
   13    -382.2886775031      7.58E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.13 s  wall 5.13 s
 SCF   energy in the final basis set = -382.28867750
 Total energy in the final basis set = -382.28867750
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0126021  -0.0124200  -0.0130335  -0.0089362  -0.0052200  -0.0049166
    2  -0.0096720   0.0054845  -0.0402497  -0.0009796  -0.0069870  -0.0062668
    3  -0.0043762   0.0066636  -0.0134208   0.0133101   0.0028347   0.0003915
            7           8           9          10          11          12
    1  -0.0014982   0.0308990   0.0128611   0.0094458  -0.0179815   0.0033245
    2   0.0123876   0.0166258  -0.0072579   0.0109672  -0.0012054   0.0459610
    3   0.0027703   0.0002337  -0.0055661   0.0040877   0.0053833  -0.0052970
           13          14          15          16          17          18
    1  -0.0020651   0.0087356   0.0047887  -0.0265823   0.0298420   0.0084649
    2  -0.0019162  -0.0392562  -0.0016957   0.0196515   0.0186225  -0.0169388
    3  -0.0045097   0.0028321  -0.0001720  -0.0267476   0.0081879   0.0141540
           19          20
    1   0.0067995  -0.0099056
    2  -0.0208363   0.0235615
    3  -0.0013092   0.0005497
 Max gradient component =       4.596E-02
 RMS gradient           =       1.513E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #12 (t = 275.000 a.u. = 6.65193 fs)
--------------------------------------
 Instantaneous Temperature = 171.6 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2541256131    -1.4341103265    -0.0276165911
    2      C       1.3027372785    -0.4753557931     0.0240028810
    3      C       1.0776597912     0.8853794768    -0.0301229865
    4      C      -0.2581319168     1.4142576051     0.0210682830
    5      C      -1.3030701585     0.4510767840    -0.0070187406
    6      C      -1.0634538645    -0.9212245673    -0.0128187494
    7      H       2.3566029304    -0.7633544819     0.0785128380
    8      H       2.0033943088     1.5665745848    -0.0231777951
    9      H      -2.3289993761     0.7804617760    -0.1095783854
   10      H      -1.9284270991    -1.5675257841     0.0304275709
   11      C      -0.5696851908     2.8766253179    -0.0058063996
   12      C       0.3865252894     3.8456441491     0.0102524694
   13      H      -1.6365339371     3.1354676813    -0.1021230007
   14      H       0.1276813843     4.8610616220     0.0633547020
   15      H       1.4575212016     3.5967012903     0.0674008478
   16      C       0.5688679644    -2.8672735175    -0.0409131777
   17      C      -0.3963952382    -3.7835497792     0.0459550401
   18      H       1.6039831504    -3.2401840809     0.1661702710
   19      H      -0.2068752577    -4.8927845295     0.0969059316
   20      H      -1.4385786089    -3.3748455838     0.0061767100
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.6646751017 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.78E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8468019242      1.37E-01
    2    -382.2803054613      3.27E-03
    3    -382.2790107376      3.87E-03
    4    -382.2868571448      1.17E-03
    5    -382.2875300561      4.44E-04
    6    -382.2876349304      5.42E-05
    7    -382.2876366256      1.49E-05
    8    -382.2876367346      6.00E-06
    9    -382.2876367568      7.75E-07
   10    -382.2876367571      4.04E-07
   11    -382.2876367572      9.10E-08
   12    -382.2876367572      2.54E-08
   13    -382.2876367572      8.72E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.14 s  wall 5.15 s
 SCF   energy in the final basis set = -382.28763676
 Total energy in the final basis set = -382.28763676
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0106457  -0.0105446  -0.0133206  -0.0087343  -0.0075602  -0.0070091
    2  -0.0198474   0.0084648  -0.0425395   0.0076780  -0.0090837  -0.0045810
    3  -0.0048110   0.0071366  -0.0140934   0.0140636   0.0027582   0.0006000
            7           8           9          10          11          12
    1  -0.0012166   0.0322494   0.0129480   0.0086061  -0.0204342   0.0045160
    2   0.0114986   0.0173244  -0.0071708   0.0104110  -0.0089252   0.0527134
    3   0.0029272   0.0001902  -0.0057450   0.0042422   0.0054047  -0.0052816
           13          14          15          16          17          18
    1  -0.0016142   0.0094595   0.0050081  -0.0215574   0.0276853   0.0070407
    2  -0.0011271  -0.0421753  -0.0021568   0.0273041   0.0179720  -0.0163805
    3  -0.0045874   0.0027517  -0.0001044  -0.0275570   0.0085430   0.0142106
           19          20
    1   0.0067724  -0.0116485
    2  -0.0230795   0.0237007
    3  -0.0009436   0.0002958
 Max gradient component =       5.271E-02
 RMS gradient           =       1.615E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #13 (t = 300.000 a.u. = 7.25665 fs)
--------------------------------------
 Instantaneous Temperature = 160.9 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2535500037    -1.4410697311    -0.0296091756
    2      C       1.3028003163    -0.4779453553     0.0254970058
    3      C       1.0801189525     0.8836616918    -0.0315896521
    4      C      -0.2556074088     1.4201638211     0.0217967193
    5      C      -1.3023524188     0.4522505954    -0.0078922745
    6      C      -1.0659003618    -0.9206405211    -0.0138783550
    7      H       2.3555573370    -0.7741150585     0.0824159740
    8      H       2.0049920885     1.5588501324    -0.0252668387
    9      H      -2.3299328148     0.7844178215    -0.1128616580
   10      H      -1.9364790073    -1.5657538189     0.0288422790
   11      C      -0.5674326752     2.8749876419    -0.0067349306
   12      C       0.3880026985     3.8491619585     0.0116203264
   13      H      -1.6321493126     3.1401656558    -0.1062930900
   14      H       0.1240658363     4.8689305811     0.0648066343
   15      H       1.4581395855     3.6005342085     0.0733634224
   16      C       0.5693115291    -2.8663363586    -0.0422884019
   17      C      -0.4012101783    -3.7831850604     0.0491338242
   18      H       1.5992162609    -3.2364901820     0.1675257071
   19      H      -0.2154524487    -4.8915951589     0.1070457204
   20      H      -1.4432036328    -3.3783628999     0.0055284328
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.3936200348 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000315 hartrees
 Smallest overlap matrix eigenvalue = 1.79E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8323499081      1.37E-01
    2    -382.2810195629      3.26E-03
    3    -382.2797449997      3.86E-03
    4    -382.2875125618      1.18E-03
    5    -382.2881995275      4.52E-04
    6    -382.2883082889      5.35E-05
    7    -382.2883099502      1.47E-05
    8    -382.2883100555      6.18E-06
    9    -382.2883100791      7.66E-07
   10    -382.2883100794      4.21E-07
   11    -382.2883100795      9.41E-08
   12    -382.2883100795      3.04E-08
   13    -382.2883100795      8.85E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.13 s  wall 5.13 s
 SCF   energy in the final basis set = -382.28831008
 Total energy in the final basis set = -382.28831008
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0085787  -0.0089915  -0.0105292  -0.0086548  -0.0076127  -0.0072641
    2  -0.0294964   0.0109184  -0.0414812   0.0162133  -0.0115626  -0.0017470
    3  -0.0051946   0.0075824  -0.0146542   0.0146996   0.0028049   0.0007836
            7           8           9          10          11          12
    1  -0.0005406   0.0301433   0.0109326   0.0060879  -0.0219586   0.0078490
    2   0.0102162   0.0154934  -0.0063706   0.0085661  -0.0160195   0.0501278
    3   0.0030844   0.0001116  -0.0060457   0.0044071   0.0053452  -0.0055530
           13          14          15          16          17          18
    1  -0.0011860   0.0080945   0.0043086  -0.0138946   0.0231162   0.0037500
    2  -0.0003075  -0.0367485  -0.0023879   0.0337531   0.0154784  -0.0147578
    3  -0.0045973   0.0030314  -0.0000740  -0.0277332   0.0088632   0.0136875
           19          20
    1   0.0060814  -0.0111527
    2  -0.0223211   0.0224331
    3  -0.0006638   0.0001147
 Max gradient component =       5.013E-02
 RMS gradient           =       1.584E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #14 (t = 325.000 a.u. = 7.86137 fs)
--------------------------------------
 Instantaneous Temperature = 167.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2531041003    -1.4475831625    -0.0315232205
    2      C       1.3029993016    -0.4806999995     0.0268764880
    3      C       1.0827373109     0.8825710846    -0.0328347532
    4      C      -0.2529520443     1.4258248980     0.0223029042
    5      C      -1.3015195777     0.4535992280    -0.0088082180
    6      C      -1.0682370293    -0.9200300614    -0.0149498088
    7      H       2.3546090699    -0.7867148105     0.0857638419
    8      H       2.0011633167     1.5483364765    -0.0273759789
    9      H      -2.3328344039     0.7895207325    -0.1150565514
   10      H      -1.9456268995    -1.5655239710     0.0264635972
   11      C      -0.5648481549     2.8735921740    -0.0077442789
   12      C       0.3893614334     3.8519218564     0.0130721421
   13      H      -1.6275511698     3.1449189870    -0.1096355528
   14      H       0.1189930757     4.8834152036     0.0657128306
   15      H       1.4579823165     3.6047970008     0.0793393198
   16      C       0.5699651740    -2.8659095322    -0.0432443121
   17      C      -0.4063746253    -3.7830543692     0.0521786008
   18      H       1.5937742800    -3.2301395041     0.1664170490
   19      H      -0.2251244455    -4.8863874246     0.1173050059
   20      H      -1.4458208945    -3.3859187466     0.0048595146
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.1338810183 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000316 hartrees
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8202042959      1.36E-01
    2    -382.2828540790      3.24E-03
    3    -382.2817241342      3.80E-03
    4    -382.2892433883      1.19E-03
    5    -382.2899465195      4.56E-04
    6    -382.2900577247      5.16E-05
    7    -382.2900592773      1.42E-05
    8    -382.2900593719      6.41E-06
    9    -382.2900593973      6.90E-07
   10    -382.2900593975      4.07E-07
   11    -382.2900593976      9.95E-08
   12    -382.2900593976      3.33E-08
   13    -382.2900593976      8.37E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.13 s  wall 5.13 s
 SCF   energy in the final basis set = -382.29005940
 Total energy in the final basis set = -382.29005940
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0064421  -0.0077079  -0.0046814  -0.0086879  -0.0057568  -0.0061065
    2  -0.0383106   0.0127316  -0.0370969   0.0243940  -0.0141932   0.0017466
    3  -0.0055134   0.0080074  -0.0151102   0.0152120   0.0029434   0.0009677
            7           8           9          10          11          12
    1   0.0004162   0.0246005   0.0072212   0.0023616  -0.0225442   0.0128423
    2   0.0086001   0.0111982  -0.0049861   0.0058144  -0.0222933   0.0398250
    3   0.0032368   0.0000050  -0.0064336   0.0045522   0.0052131  -0.0060251
           13          14          15          16          17          18
    1  -0.0008035   0.0049937   0.0028262  -0.0041162   0.0163973  -0.0010890
    2   0.0005160  -0.0246238  -0.0024033   0.0387326   0.0113474  -0.0121954
    3  -0.0045411   0.0035805  -0.0000831  -0.0273138   0.0091506   0.0126392
           19          20
    1   0.0047652  -0.0084890
    2  -0.0186298   0.0198264
    3  -0.0005208   0.0000334
 Max gradient component =       3.982E-02
 RMS gradient           =       1.473E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #15 (t = 350.000 a.u. = 8.46610 fs)
--------------------------------------
 Instantaneous Temperature = 185.1 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2527555982    -1.4535173543    -0.0333539048
    2      C       1.3033148265    -0.4836471407     0.0281349017
    3      C       1.0854264495     0.8820413667    -0.0338513949
    4      C      -0.2501653224     1.4311171475     0.0225790907
    5      C      -1.3005996967     0.4551624561    -0.0097686646
    6      C      -1.0704813687    -0.9194460093    -0.0160358932
    7      H       2.3535858736    -0.8008628058     0.0885290094
    8      H       1.9929058267     1.5358068649    -0.0294860277
    9      H      -2.3370359992     0.7955212741    -0.1160932278
   10      H      -1.9551999337    -1.5663408578     0.0232654073
   11      C      -0.5619227752     2.8725337708    -0.0088324471
   12      C       0.3905259985     3.8540796173     0.0146150550
   13      H      -1.6228083813     3.1495794231    -0.1121604948
   14      H       0.1130213255     4.9023327321     0.0659744538
   15      H       1.4573162511     3.6094924435     0.0853301740
   16      C       0.5706810541    -2.8660683262    -0.0437872491
   17      C      -0.4117869932    -3.7830952460     0.0550850247
   18      H       1.5885283412    -3.2215933381     0.1630330050
   19      H      -0.2356543038    -4.8778258525     0.1276580554
   20      H      -1.4469099218    -3.3970438536     0.0041845840
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.8940386805 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000316 hartrees
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8111235387      1.36E-01
    2    -382.2845768176      3.22E-03
    3    -382.2836229984      3.74E-03
    4    -382.2908592868      1.20E-03
    5    -382.2915756757      4.58E-04
    6    -382.2916881720      4.91E-05
    7    -382.2916895871      1.32E-05
    8    -382.2916896637      6.71E-06
    9    -382.2916896914      5.98E-07
   10    -382.2916896916      3.61E-07
   11    -382.2916896916      1.02E-07
   12    -382.2916896916      3.48E-08
   13    -382.2916896916      7.53E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.13 s
 SCF   energy in the final basis set = -382.29168969
 Total energy in the final basis set = -382.29168969
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0042615  -0.0065987   0.0040631  -0.0087854  -0.0026881  -0.0041722
    2  -0.0460251   0.0138400  -0.0295683   0.0319833  -0.0166495   0.0052740
    3  -0.0057584   0.0084188  -0.0154696   0.0155959   0.0031025   0.0011848
            7           8           9          10          11          12
    1   0.0014933   0.0157811   0.0025134  -0.0019124  -0.0222655   0.0184263
    2   0.0067317   0.0046065  -0.0032452   0.0026642  -0.0276003   0.0251751
    3   0.0033744  -0.0001174  -0.0068340   0.0046390   0.0050159  -0.0065239
           13          14          15          16          17          18
    1  -0.0004691   0.0009883   0.0008653   0.0069474   0.0079946  -0.0068859
    2   0.0013151  -0.0090848  -0.0022626   0.0421068   0.0059064  -0.0089422
    3  -0.0044207   0.0042050  -0.0001198  -0.0264053   0.0094009   0.0111982
           19          20
    1   0.0028945  -0.0039283
    2  -0.0122875   0.0160625
    3  -0.0005543   0.0000680
 Max gradient component =       4.603E-02
 RMS gradient           =       1.386E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #16 (t = 375.000 a.u. = 9.07082 fs)
--------------------------------------
 Instantaneous Temperature = 201.6 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2524715288    -1.4587556665    -0.0350975244
    2      C       1.3037301204    -0.4868035366     0.0292660263
    3      C       1.0880541561     0.8819587086    -0.0346341433
    4      C      -0.2472457692     1.4359258232     0.0226194739
    5      C      -1.2996391731     0.4569774176    -0.0107760194
    6      C      -1.0726626255    -0.9189416981    -0.0171398920
    7      H       2.3522938495    -0.8162226723     0.0906867007
    8      H       1.9818073424     1.5224479704    -0.0315749359
    9      H      -2.3416900742     0.8021060366    -0.1158996169
   10      H      -1.9644286848    -1.5676373717     0.0192320842
   11      C      -0.5586607506     2.8718926730    -0.0099964529
   12      C       0.3914119659     3.8558567417     0.0162566062
   13      H      -1.6179811444     3.1540031142    -0.1138895971
   14      H       0.1068716651     4.9228857557     0.0654790773
   15      H       1.4564944132     3.6145952127     0.0913425920
   16      C       0.5712918932    -2.8668637573    -0.0439309493
   17      C      -0.4173202356    -3.7832254250     0.0578493110
   18      H       1.5845220378    -3.2114373528     0.1576329959
   19      H      -0.2467052513    -4.8670522122     0.1381108977
   20      H      -1.4472917571    -3.4110606245     0.0034974132
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.6783829568 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000316 hartrees
 Smallest overlap matrix eigenvalue = 1.83E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8053474729      1.36E-01
    2    -382.2851331194      3.20E-03
    3    -382.2842893405      3.70E-03
    4    -382.2913470086      1.20E-03
    5    -382.2920687393      4.59E-04
    6    -382.2921817420      4.65E-05
    7    -382.2921830366      1.17E-05
    8    -382.2921830898      7.03E-06
    9    -382.2921831197      5.95E-07
   10    -382.2921831199      3.69E-07
   11    -382.2921831200      9.21E-08
   12    -382.2921831200      3.30E-08
   13    -382.2921831200      8.40E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.12 s
 SCF   energy in the final basis set = -382.29218312
 Total energy in the final basis set = -382.29218312
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0020527  -0.0055535   0.0151330  -0.0088642   0.0007819  -0.0021332
    2  -0.0524279   0.0142311  -0.0194226   0.0387461  -0.0185788   0.0082133
    3  -0.0059256   0.0088221  -0.0157414   0.0158475   0.0031968   0.0014636
            7           8           9          10          11          12
    1   0.0025121   0.0042492  -0.0023896  -0.0060512  -0.0212485   0.0233914
    2   0.0047070  -0.0038260  -0.0014152  -0.0003741  -0.0318218   0.0096918
    3   0.0034847  -0.0002380  -0.0071571   0.0046335   0.0047591  -0.0068893
           13          14          15          16          17          18
    1  -0.0001713  -0.0030262  -0.0011616   0.0181297  -0.0013824  -0.0127417
    2   0.0020612   0.0065032  -0.0020497   0.0439022  -0.0003328  -0.0053724
    3  -0.0042372   0.0047133  -0.0001595  -0.0251834   0.0096036   0.0095723
           19          20
    1   0.0005924   0.0019863
    2  -0.0038919   0.0114574
    3  -0.0007794   0.0002145
 Max gradient component =       5.243E-02
 RMS gradient           =       1.420E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #17 (t = 400.000 a.u. = 9.67554 fs)
--------------------------------------
 Instantaneous Temperature = 206.6 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2522184958    -1.4632012905    -0.0367515522
    2      C       1.3042293802    -0.4901751002     0.0302637640
    3      C       1.0904530575     0.8821697123    -0.0351788884
    4      C      -0.2441921930     1.4401486742     0.0224202489
    5      C      -1.2986904718     0.4590732832    -0.0118317089
    6      C      -1.0748116297    -0.9185615684    -0.0182660192
    7      H       2.3505495817    -0.8324299100     0.0922170622
    8      H       1.9699438981     1.5097778588    -0.0336209992
    9      H      -2.3459139679     0.8089455723    -0.1144175432
   10      H      -1.9725680622    -1.5688665398     0.0143646191
   11      C      -0.5550774581     2.8717327081    -0.0112324138
   12      C       0.3919442654     3.8574873297     0.0180023214
   13      H      -1.6131230765     3.1580557400    -0.1148558945
   14      H       0.1012667925     4.9422680386     0.0641351906
   15      H       1.4558816959     3.6200669790     0.0973837283
   16      C       0.5716286194    -2.8683229719    -0.0436938865
   17      C      -0.4228325761    -3.7833505729     0.0604683945
   18      H       1.5828095621    -3.2003142074     0.1505097364
   19      H      -0.2578628454    -4.8555779353     0.1487040555
   20      H      -1.4480311737    -3.4271400096     0.0027716184
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.4835692645 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000316 hartrees
 Smallest overlap matrix eigenvalue = 1.84E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.8021591264      1.36E-01
    2    -382.2842265747      3.19E-03
    3    -382.2833731685      3.70E-03
    4    -382.2904310504      1.20E-03
    5    -382.2911478910      4.58E-04
    6    -382.2912608534      4.45E-05
    7    -382.2912620689      9.97E-06
    8    -382.2912621001      7.12E-06
    9    -382.2912621302      7.18E-07
   10    -382.2912621304      4.43E-07
   11    -382.2912621306      8.12E-08
   12    -382.2912621306      2.84E-08
   13    -382.2912621306      8.79E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.10 s  wall 5.10 s
 SCF   energy in the final basis set = -382.29126213
 Total energy in the final basis set = -382.29126213
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0001724  -0.0044701   0.0271857  -0.0088118   0.0039063  -0.0005647
    2  -0.0573642   0.0139423  -0.0077662   0.0444605  -0.0196690   0.0100529
    3  -0.0060166   0.0092186  -0.0159325   0.0159637   0.0031519   0.0018200
            7           8           9          10          11          12
    1   0.0033052  -0.0086776  -0.0067552  -0.0094763  -0.0196391   0.0267469
    2   0.0026288  -0.0131182   0.0002524  -0.0028789  -0.0348530  -0.0040545
    3   0.0035549  -0.0003364  -0.0073242   0.0045149   0.0044462  -0.0070408
           13          14          15          16          17          18
    1   0.0001081  -0.0063849  -0.0028184   0.0280024  -0.0107546  -0.0175115
    2   0.0027277   0.0197266  -0.0018468   0.0442836  -0.0065797  -0.0019381
    3  -0.0039916   0.0049864  -0.0001701  -0.0238659   0.0097360   0.0080130
           19          20
    1  -0.0019434   0.0083806
    2   0.0055277   0.0064662
    3  -0.0011664   0.0004390
 Max gradient component =       5.736E-02
 RMS gradient           =       1.580E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #18 (t = 425.000 a.u. = 10.28026 fs)
--------------------------------------
 Instantaneous Temperature = 197.3 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2519628570    -1.4667795914    -0.0383146123
    2      C       1.3047962254    -0.4937574651     0.0311221200
    3      C       1.0924409232     0.8824981374    -0.0354827405
    4      C      -0.2410053860     1.4436993010     0.0219796592
    5      C      -1.2978008323     0.4614665355    -0.0129350542
    6      C      -1.0769520952    -0.9183334343    -0.0194196639
    7      H       2.3482102857    -0.8491103906     0.0931074510
    8      H       1.9596426457     1.4994693597    -0.0356064976
    9      H      -2.3489217458     0.8157396672    -0.1116169254
   10      H      -1.9790014686    -1.5695774344     0.0086843605
   11      C      -0.5511972313     2.8720997064    -0.0125355993
   12      C       0.3920721634     3.8591792195     0.0198544902
   13      H      -1.6082844715     3.1616173150    -0.1151036065
   14      H       0.0968113647     4.9580990337     0.0618936251
   15      H       1.4557763605     3.6258712218     0.1034554931
   16      C       0.5715419608    -2.8704517366    -0.0430959812
   17      C      -0.4281823119    -3.7833762389     0.0629402745
   18      H       1.5842496074    -3.1888421563     0.1419439421
   19      H      -0.2686705863    -4.8450987814     0.1595072031
   20      H      -1.4502793089    -3.4443834672     0.0019667884
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.2988141814 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000317 hartrees
 Smallest overlap matrix eigenvalue = 1.85E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7999093214      1.36E-01
    2    -382.2824773806      3.20E-03
    3    -382.2815064236      3.73E-03
    4    -382.2887238433      1.19E-03
    5    -382.2894270484      4.56E-04
    6    -382.2895393487      4.31E-05
    7    -382.2895405207      8.35E-06
    8    -382.2895405405      6.54E-06
    9    -382.2895405658      8.54E-07
   10    -382.2895405661      4.89E-07
   11    -382.2895405663      7.48E-08
   12    -382.2895405663      2.71E-08
   13    -382.2895405663      7.93E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.10 s  wall 5.11 s
 SCF   energy in the final basis set = -382.28954057
 Total energy in the final basis set = -382.28954057
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0023981  -0.0032712   0.0379204  -0.0084986   0.0061109   0.0001191
    2  -0.0607338   0.0130490   0.0036152   0.0489311  -0.0196931   0.0104456
    3  -0.0060382   0.0096043  -0.0160409   0.0159416   0.0029197   0.0022554
            7           8           9          10          11          12
    1   0.0037391  -0.0207462  -0.0100203  -0.0117730  -0.0175808   0.0278712
    2   0.0005974  -0.0216475   0.0015574  -0.0045573  -0.0366041  -0.0146558
    3   0.0035746  -0.0003986  -0.0072829   0.0042789   0.0040795  -0.0069799
           13          14          15          16          17          18
    1   0.0003863  -0.0087214  -0.0037397   0.0351164  -0.0189278  -0.0200263
    2   0.0032914   0.0293114  -0.0017142   0.0434621  -0.0117264   0.0009385
    3  -0.0036849   0.0049894  -0.0001199  -0.0226496   0.0097486   0.0067484
           19          20
    1  -0.0044394   0.0140832
    2   0.0144997   0.0016335
    3  -0.0016187   0.0006732
 Max gradient component =       6.073E-02
 RMS gradient           =       1.782E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #19 (t = 450.000 a.u. = 10.88498 fs)
--------------------------------------
 Instantaneous Temperature = 180.0 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2516709601    -1.4694396224    -0.0397863770
    2      C       1.3054125296    -0.4975371250     0.0318352630
    3      C       1.0938554488     0.8827719023    -0.0355440607
    4      C      -0.2376900835     1.4465101098     0.0212980398
    5      C      -1.2970035870     0.4641575397    -0.0140825443
    6      C      -1.0790943616    -0.9182632337    -0.0206074096
    7      H       2.3451978612    -0.8658984165     0.0933543177
    8      H       1.9530762344     1.4930579649    -0.0375202299
    9      H      -2.3501256224     0.8222533954    -0.1075051939
   10      H      -1.9833154330    -1.5694679007     0.0022337908
   11      C      -0.5470511904     2.8730201438    -0.0139004645
   12      C       0.3917786601     3.8610926985     0.0218121916
   13      H      -1.6035154093     3.1645863518    -0.1146879363
   14      H       0.0939260145     4.9686532329     0.0587538352
   15      H       1.4563442747     3.6319840582     0.1095488372
   16      C       0.5709243566    -2.8732376307    -0.0421556232
   17      C      -0.4332458679    -3.7832246061     0.0652647592
   18      H       1.5892948941    -3.1775390505     0.1321632602
   19      H      -0.2786791303    -4.8372299427     0.1706017587
   20      H      -1.4550627756    -3.4619209961     0.0010407582
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.1100457119 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000317 hartrees
 Smallest overlap matrix eigenvalue = 1.85E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7965803857      1.35E-01
    2    -382.2811011171      3.21E-03
    3    -382.2799735615      3.78E-03
    4    -382.2874095024      1.17E-03
    5    -382.2880948804      4.52E-04
    6    -382.2882054484      4.20E-05
    7    -382.2882065858      7.35E-06
    8    -382.2882066049      5.45E-06
    9    -382.2882066230      8.10E-07
   10    -382.2882066232      5.40E-07
   11    -382.2882066234      7.12E-08
   12    -382.2882066234      2.78E-08
   13    -382.2882066234      7.44E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.11 s  wall 5.11 s
 SCF   energy in the final basis set = -382.28820662
 Total energy in the final basis set = -382.28820662
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0045995  -0.0019139   0.0444549  -0.0078020   0.0070293  -0.0003217
    2  -0.0624829   0.0116414   0.0125474   0.0520034  -0.0185296   0.0092205
    3  -0.0060011   0.0099704  -0.0160477   0.0157790   0.0024832   0.0027573
            7           8           9          10          11          12
    1   0.0037282  -0.0291292  -0.0118211  -0.0126999  -0.0152021   0.0265106
    2  -0.0012978  -0.0274105   0.0023641  -0.0052477  -0.0370109  -0.0215426
    3   0.0035373  -0.0004279  -0.0070123   0.0039366   0.0036610  -0.0067543
           13          14          15          16          17          18
    1   0.0006740  -0.0098905  -0.0037135   0.0383790  -0.0246769  -0.0194405
    2   0.0037342   0.0347808  -0.0016765   0.0415743  -0.0144747   0.0029954
    3  -0.0033191   0.0047439   0.0000138  -0.0216339   0.0095544   0.0059018
           19          20
    1  -0.0065867   0.0178225
    2   0.0213248  -0.0025131
    3  -0.0019665   0.0008241
 Max gradient component =       6.248E-02
 RMS gradient           =       1.921E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.0 s (CPU) 6.1 s (wall)

TIME STEP #20 (t = 475.000 a.u. = 11.48970 fs)
--------------------------------------
 Instantaneous Temperature = 166.7 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2513095200    -1.4711549379    -0.0411674078
    2      C       1.3060577716    -0.5014927974     0.0323976577
    3      C       1.0945978356     0.8828559560    -0.0353627463
    4      C      -0.2342568181     1.4485346495     0.0203778480
    5      C      -1.2963126213     0.4671287040    -0.0152675796
    6      C      -1.0812317637    -0.9183324437    -0.0218368453
    7      H       2.3415142600    -0.8824528078     0.0929643887
    8      H       1.9517538229     1.4915811641    -0.0393569279
    9      H      -2.3492013941     0.8283415330    -0.1021310691
   10      H      -1.9853430970    -1.5684136439    -0.0049254738
   11      C      -0.5426752993     2.8745001698    -0.0153206824
   12      C       0.3910843271     3.8633318927     0.0238720146
   13      H      -1.5988676883     3.1668831403    -0.1136747355
   14      H       0.0928212069     4.9729460019     0.0547600268
   15      H       1.4575807144     3.6383987027     0.1156396950
   16      C       0.5697264781    -2.8766521114    -0.0408881695
   17      C      -0.4379363193    -3.7828541226     0.0674447855
   18      H       1.5978399573    -3.1667751945     0.1213201080
   19      H      -0.2875019064    -4.8332001139     0.1820503366
   20      H      -1.4630547505    -3.4790061016    -0.0000336262
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.9064972623 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000317 hartrees
 Smallest overlap matrix eigenvalue = 1.86E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7906343214      1.35E-01
    2    -382.2811920412      3.21E-03
    3    -382.2799569729      3.81E-03
    4    -382.2875448656      1.16E-03
    5    -382.2882135339      4.45E-04
    6    -382.2883207664      4.09E-05
    7    -382.2883218507      6.98E-06
    8    -382.2883218713      4.68E-06
    9    -382.2883218857      5.09E-07
   10    -382.2883218857      4.74E-07
   11    -382.2883218859      7.56E-08
   12    -382.2883218859      3.05E-08
   13    -382.2883218859      7.31E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.13 s
 SCF   energy in the final basis set = -382.28832189
 Total energy in the final basis set = -382.28832189
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0067396  -0.0003956   0.0444009  -0.0066393   0.0064953  -0.0019636
    2  -0.0625984   0.0097948   0.0172340   0.0535755  -0.0161636   0.0063752
    3  -0.0059176   0.0103056  -0.0159146   0.0154761   0.0018541   0.0033023
            7           8           9          10          11          12
    1   0.0032422  -0.0314707  -0.0119861  -0.0121768  -0.0126089   0.0227184
    2  -0.0029853  -0.0287528   0.0026016  -0.0049071  -0.0360453  -0.0245563
    3   0.0034408  -0.0004519  -0.0065202   0.0035113   0.0031938  -0.0064201
           13          14          15          16          17          18
    1   0.0009717  -0.0098605  -0.0027324   0.0374146  -0.0270514  -0.0155578
    2   0.0040436   0.0360267  -0.0017256   0.0386090  -0.0136720   0.0042153
    3  -0.0028973   0.0042973   0.0002372  -0.0207744   0.0090403   0.0054404
           19          20
    1  -0.0081174   0.0185777
    2   0.0245295  -0.0055988
    3  -0.0020009   0.0007976
 Max gradient component =       6.260E-02
 RMS gradient           =       1.924E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #21 (t = 500.000 a.u. = 12.09442 fs)
--------------------------------------
 Instantaneous Temperature = 168.1 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2508461799    -1.4719237911    -0.0424589675
    2      C       1.3067089945    -0.5055965638     0.0328042363
    3      C       1.0946688992     0.8826794389    -0.0349408102
    4      C      -0.2307231686     1.4497491497     0.0192236640
    5      C      -1.2957198620     0.4703442551    -0.0164806481
    6      C      -1.0833394775    -0.9184980441    -0.0231162110
    7      H       2.3372469868    -0.8984697697     0.0919550240
    8      H       1.9560969425     1.4952805914    -0.0411122806
    9      H      -2.3461193698     0.8339613162    -0.0955831437
   10      H      -1.9851786365    -1.5664759904    -0.0127168614
   11      C      -0.5381087667     2.8765251852    -0.0167891892
   12      C       0.3900465013     3.8659423684     0.0260289063
   13      H      -1.5943949058     3.1684519746    -0.1121399444
   14      H       0.0934915423     4.9707530583     0.0499926009
   15      H       1.4593090591     3.6451240052     0.1216878454
   16      C       0.5679629064    -2.8806503442    -0.0393066160
   17      C      -0.4422177648    -3.7822769237     0.0694881268
   18      H       1.6091858113    -3.1567701925     0.1094975473
   19      H      -0.2948633403    -4.8335862220     0.1938591189
   20      H      -1.4743911875    -3.4950832779    -0.0012515963
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.6864708040 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000318 hartrees
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7817029312      1.35E-01
    2    -382.2829849987      3.21E-03
    3    -382.2817456431      3.81E-03
    4    -382.2893446153      1.15E-03
    5    -382.2900008806      4.35E-04
    6    -382.2901030836      3.93E-05
    7    -382.2901040889      6.87E-06
    8    -382.2901041096      4.49E-06
    9    -382.2901041233      4.06E-07
   10    -382.2901041233      3.29E-07
   11    -382.2901041234      6.28E-08
   12    -382.2901041234      2.39E-08
   13    -382.2901041234      5.40E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.13 s
 SCF   energy in the final basis set = -382.29010412
 Total energy in the final basis set = -382.29010412
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0087699   0.0012424   0.0371035  -0.0049972   0.0045270  -0.0047261
    2  -0.0611042   0.0075489   0.0171190   0.0536081  -0.0126819   0.0020652
    3  -0.0058002   0.0105983  -0.0155964   0.0150359   0.0010677   0.0038598
            7           8           9          10          11          12
    1   0.0023061  -0.0270955  -0.0105205  -0.0102772  -0.0098779   0.0167786
    2  -0.0044162  -0.0252067   0.0022611  -0.0036018  -0.0337279  -0.0236670
    3   0.0032878  -0.0005136  -0.0058384   0.0030338   0.0026821  -0.0060241
           13          14          15          16          17          18
    1   0.0012680  -0.0086398  -0.0009907   0.0327014  -0.0256948  -0.0089371
    2   0.0042139   0.0330377  -0.0018162   0.0344369  -0.0087547   0.0048016
    3  -0.0024241   0.0037087   0.0005379  -0.0199031   0.0081101   0.0051933
           19          20
    1  -0.0088861   0.0159459
    2   0.0233977  -0.0075136
    3  -0.0015471   0.0005317
 Max gradient component =       6.110E-02
 RMS gradient           =       1.771E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #22 (t = 525.000 a.u. = 12.69914 fs)
--------------------------------------
 Instantaneous Temperature = 186.2 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2502502419    -1.4717687741    -0.0436628311
    2      C       1.3073414324    -0.5098144670     0.0330505736
    3      C       1.0941789738     0.8822440899    -0.0342830623
    4      C      -0.2271139635     1.4501531171     0.0178421432
    5      C      -1.2951955498     0.4737515510    -0.0177098592
    6      C      -1.0853757352    -0.9186948698    -0.0244539347
    7      H       2.3325645494    -0.9136917089     0.0903537702
    8      H       1.9653179458     1.5035178650    -0.0427751745
    9      H      -2.3411433945     0.8391740513    -0.0879841645
   10      H      -1.9831640159    -1.5638899162    -0.0210544120
   11      C      -0.5333928839     2.8790601516    -0.0182982490
   12      C       0.3887549905     3.8689106791     0.0282768802
   13      H      -1.5901504019     3.1692622060    -0.1101687597
   14      H       0.0957172674     4.9626124815     0.0445575169
   15      H       1.4612157483     3.6521762712     0.1276391684
   16      C       0.5657049029    -2.8851692482    -0.0374241354
   17      C      -0.4461107160    -3.7815673575     0.0714088471
   18      H       1.6221405768    -3.1476296081     0.0967400668
   19      H      -0.3006250497    -4.8381845024     0.2059464109
   20      H      -1.4885982839    -3.5098078177    -0.0025652859
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.4587783715 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000318 hartrees
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7707541233      1.35E-01
    2    -382.2856524804      3.20E-03
    3    -382.2845006707      3.78E-03
    4    -382.2919905391      1.14E-03
    5    -382.2926382389      4.22E-04
    6    -382.2927343096      3.78E-05
    7    -382.2927352291      6.84E-06
    8    -382.2927352489      4.54E-06
    9    -382.2927352631      4.74E-07
   10    -382.2927352631      3.96E-07
   11    -382.2927352632      6.13E-08
   12    -382.2927352632      3.49E-08
   13    -382.2927352632      6.68E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.13 s  wall 5.13 s
 SCF   energy in the final basis set = -382.29273526
 Total energy in the final basis set = -382.29273526
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0106349   0.0029141   0.0240460  -0.0029415   0.0013232  -0.0083676
    2  -0.0580641   0.0049082   0.0131569   0.0521305  -0.0082684  -0.0034015
    3  -0.0056603   0.0108381  -0.0150664   0.0144653   0.0001778   0.0043963
            7           8           9          10          11          12
    1   0.0009988  -0.0174027  -0.0076055  -0.0072326  -0.0070534   0.0091393
    2  -0.0055664  -0.0177629   0.0013966  -0.0015093  -0.0301268  -0.0189080
    3   0.0030847  -0.0006475  -0.0050174   0.0025376   0.0021318  -0.0056047
           13          14          15          16          17          18
    1   0.0015403  -0.0062585   0.0011620   0.0253952  -0.0210037  -0.0007021
    2   0.0042448   0.0258420  -0.0018831   0.0289302  -0.0000487   0.0050736
    3  -0.0019056   0.0030478   0.0008858  -0.0188070   0.0067347   0.0049280
           19          20
    1  -0.0089084   0.0103222
    2   0.0182658  -0.0084095
    3  -0.0005407   0.0000217
 Max gradient component =       5.806E-02
 RMS gradient           =       1.511E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #23 (t = 550.000 a.u. = 13.30386 fs)
--------------------------------------
 Instantaneous Temperature = 213.0 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2494935084    -1.4707358527    -0.0447811128
    2      C       1.3079298111    -0.5141065806     0.0331330430
    3      C       1.0933254830     0.8816098135    -0.0333975169
    4      C      -0.2234602844     1.4497688934     0.0162419130
    5      C      -1.2946912438     0.4772838610    -0.0189417580
    6      C      -1.0872854783    -0.9188402658    -0.0258581290
    7      H       2.3277022951    -0.9279115533     0.0881971972
    8      H       1.9776718699     1.5149529041    -0.0443215016
    9      H      -2.3347982305     0.8441353641    -0.0794819286
   10      H      -1.9798473458    -1.5610321278    -0.0298488040
   11      C      -0.5285703561     2.8820506224    -0.0198395409
   12      C       0.3873252977     3.8721648703     0.0306095946
   13      H      -1.5861831993     3.1693082623    -0.1078545229
   14      H       0.0990696857     4.9498196948     0.0385737525
   15      H       1.4629132548     3.6595675497     0.1334310225
   16      C       0.5630629346    -2.8901255650    -0.0352573006
   17      C      -0.4496861004    -3.7808570552     0.0732277418
   18      H       1.6352217308    -3.1394023933     0.0830954160
   19      H      -0.3047830260    -4.8460710941     0.2181310495
   20      H      -1.5046636309    -3.5230184274    -0.0038828741
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.2388500406 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000318 hartrees
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7596473442      1.35E-01
    2    -382.2878301847      3.19E-03
    3    -382.2867973156      3.75E-03
    4    -382.2941478222      1.13E-03
    5    -382.2947876009      4.08E-04
    6    -382.2948773839      3.68E-05
    7    -382.2948782433      7.00E-06
    8    -382.2948782629      4.73E-06
    9    -382.2948782783      4.51E-07
   10    -382.2948782784      3.36E-07
   11    -382.2948782785      5.82E-08
   12    -382.2948782785      3.25E-08
   13    -382.2948782785      7.24E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.13 s
 SCF   energy in the final basis set = -382.29487828
 Total energy in the final basis set = -382.29487828
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0122754   0.0044938   0.0080449  -0.0006039  -0.0027276  -0.0124768
    2  -0.0535867   0.0018659   0.0072380   0.0492421  -0.0032010  -0.0095710
    3  -0.0055081   0.0110162  -0.0143316   0.0137742  -0.0007488   0.0048823
            7           8           9          10          11          12
    1  -0.0005534  -0.0050714  -0.0036092  -0.0034390  -0.0041477   0.0003724
    2  -0.0064380  -0.0083176   0.0001311   0.0010779  -0.0253538  -0.0105160
    3   0.0028412  -0.0008612  -0.0041209   0.0020523   0.0015505  -0.0052016
           13          14          15          16          17          18
    1   0.0017579  -0.0028073   0.0032958   0.0169622  -0.0140180   0.0078246
    2   0.0041423   0.0146614  -0.0018587   0.0220888   0.0112835   0.0053333
    3  -0.0013493   0.0023989   0.0012391  -0.0173187   0.0049787   0.0044439
           19          20
    1  -0.0083330   0.0027602
    2   0.0103795  -0.0086010
    3   0.0009421  -0.0006792
 Max gradient component =       5.359E-02
 RMS gradient           =       1.257E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.1 s (CPU) 6.1 s (wall)

TIME STEP #24 (t = 575.000 a.u. = 13.90858 fs)
--------------------------------------
 Instantaneous Temperature = 234.9 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2485511761    -1.4688927235    -0.0458161140
    2      C       1.3084502448    -0.5184269064     0.0330489514
    3      C       1.0923503571     0.8808661021    -0.0322952843
    4      C      -0.2197974750     1.4486401497     0.0144334234
    5      C      -1.2941456977     0.4808645684    -0.0201623356
    6      C      -1.0890065772    -0.9188409522    -0.0273361414
    7      H       2.3229396732    -0.9409723978     0.0855291374
    8      H       1.9909387727     1.5278853303    -0.0457127993
    9      H      -2.3278033244     0.8490730723    -0.0702378280
   10      H      -1.9759115717    -1.5583683936    -0.0390126695
   11      C      -0.5236851175     2.8854244325    -0.0214042750
   12      C       0.3858899737     3.8755780591     0.0330209544
   13      H      -1.5825324606     3.1686086059    -0.1052973723
   14      H       0.1029274945     4.9343874812     0.0321581310
   15      H       1.4640174349     3.6672934327     0.1389998027
   16      C       0.5601645044    -2.8954158545    -0.0328286139
   17      C      -0.4530495379    -3.7803173545     0.0749713611
   18      H       1.6468942548    -3.1321353059     0.0686507551
   19      H      -0.3074408482    -4.8558262639     0.2301460859
   20      H      -1.5212258862    -3.5346806338    -0.0050781916
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0420023486 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000319 hartrees
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7503151038      1.35E-01
    2    -382.2884532920      3.19E-03
    3    -382.2875092882      3.73E-03
    4    -382.2947785688      1.12E-03
    5    -382.2954078966      3.95E-04
    6    -382.2954919941      3.70E-05
    7    -382.2954928432      7.55E-06
    8    -382.2954928657      5.02E-06
    9    -382.2954928831      4.17E-07
   10    -382.2954928832      2.77E-07
   11    -382.2954928833      5.37E-08
   12    -382.2954928833      2.56E-08
   13    -382.2954928833      9.35E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.12 s  wall 5.12 s
 SCF   energy in the final basis set = -382.29549288
 Total energy in the final basis set = -382.29549288
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0136316   0.0058285  -0.0080317   0.0018469  -0.0070456  -0.0164842
    2  -0.0478280  -0.0015644   0.0012818   0.0451071   0.0021557  -0.0158632
    3  -0.0053522   0.0111244  -0.0134283   0.0129743  -0.0016410   0.0052988
            7           8           9          10          11          12
    1  -0.0021876   0.0071949   0.0009108   0.0005543  -0.0011452  -0.0088194
    2  -0.0070581   0.0012017  -0.0013403   0.0037601  -0.0195494   0.0007167
    3   0.0025695  -0.0011361  -0.0032167   0.0015958   0.0009481  -0.0048617
           13          14          15          16          17          18
    1   0.0018866   0.0014736   0.0049795   0.0088318  -0.0061056   0.0154483
    2   0.0039162   0.0002734  -0.0016891   0.0141017   0.0236160   0.0057853
    3  -0.0007639   0.0018578   0.0015507  -0.0153745   0.0029890   0.0036332
           19          20
    1  -0.0073702  -0.0053973
    2   0.0014076  -0.0084307
    3   0.0027156  -0.0014830
 Max gradient component =       4.783E-02
 RMS gradient           =       1.153E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.1 s (wall)

TIME STEP #25 (t = 600.000 a.u. = 14.51331 fs)
--------------------------------------
 Instantaneous Temperature = 241.2 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2474027391    -1.4663264554    -0.0467701927
    2      C       1.3088825535    -0.5227235786     0.0327966631
    3      C       1.0914966676     0.8801030111    -0.0309900217
    4      C      -0.2161625902     1.4468294048     0.0124287676
    5      C      -1.2934936244     0.4844126819    -0.0213581013
    6      C      -1.0904784415    -0.9186017936    -0.0288942693
    7      H       2.3185708733    -0.9527626105     0.0823984954
    8      H       2.0029104151     1.5406014270    -0.0468995791
    9      H      -2.3209723768     0.8542520683    -0.0604146395
   10      H      -1.9720755875    -1.5563815657    -0.0484638275
   11      C      -0.5187825643     2.8890938216    -0.0229833445
   12      C       0.3845879956     3.8789804119     0.0355058209
   13      H      -1.5792213652     3.1672039297    -0.1026026979
   14      H       0.1065200168     4.9189060561     0.0254080537
   15      H       1.4642251775     3.6753234012     0.1442894212
   16      C       0.5571325410    -2.9009193558    -0.0301674714
   17      C      -0.4563206611    -3.7801347176     0.0766697884
   18      H       1.6557856852    -3.1259097204     0.0535520207
   19      H      -0.3087718409    -4.8658348295     0.2416722517
   20      H      -1.5368164902    -3.5448251078    -0.0060065326
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.8777281580 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000319 hartrees
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7440113205      1.35E-01
    2    -382.2873374544      3.19E-03
    3    -382.2864308854      3.73E-03
    4    -382.2937035743      1.10E-03
    5    -382.2943193775      3.84E-04
    6    -382.2943986546      3.84E-05
    7    -382.2943995448      8.36E-06
    8    -382.2943995740      5.25E-06
    9    -382.2943995931      4.65E-07
   10    -382.2943995932      3.46E-07
   11    -382.2943995933      9.11E-08
   12    -382.2943995933      3.78E-08
   13    -382.2943995933      9.60E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.10 s  wall 5.10 s
 SCF   energy in the final basis set = -382.29439959
 Total energy in the final basis set = -382.29439959
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0146453   0.0067544  -0.0221032   0.0042348  -0.0109019  -0.0197215
    2  -0.0409891  -0.0053276  -0.0033581   0.0399411   0.0073741  -0.0216254
    3  -0.0051997   0.0111555  -0.0124074   0.0120787  -0.0024377   0.0056447
            7           8           9          10          11          12
    1  -0.0037209   0.0174844   0.0052440   0.0041012   0.0019874  -0.0175661
    2  -0.0074750   0.0094106  -0.0027610   0.0060684  -0.0128718   0.0130031
    3   0.0022828  -0.0014387  -0.0023630   0.0011677   0.0003380  -0.0046206
           13          14          15          16          17          18
    1   0.0018962   0.0060931   0.0058448   0.0021831   0.0013787   0.0212823
    2   0.0035801  -0.0155527  -0.0013441   0.0053411   0.0353089   0.0065163
    3  -0.0001589   0.0015044   0.0017756  -0.0130155   0.0009546   0.0024889
           19          20
    1  -0.0062239  -0.0128922
    2  -0.0070666  -0.0081723
    3   0.0045478  -0.0022970
 Max gradient component =       4.099E-02
 RMS gradient           =       1.257E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #26 (t = 625.000 a.u. = 15.11803 fs)
--------------------------------------
 Instantaneous Temperature = 230.2 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2460328710    -1.4631404486    -0.0476456547
    2      C       1.3092127382    -0.5269396997     0.0323757087
    3      C       1.0909771695     0.8793906931    -0.0294971640
    4      C      -0.2125917340     1.4444147672     0.0102414873
    5      C      -1.2926767194     0.4878493014    -0.0225170096
    6      C      -1.0916521256    -0.9180356686    -0.0305377422
    7      H       2.3148719274    -0.9632071306     0.0788568864
    8      H       2.0117344302     1.5516233684    -0.0478273574
    9      H      -2.3150854774     0.8599281161    -0.0501660440
   10      H      -1.9689779228    -1.5554872064    -0.0581251936
   11      C      -0.5139100594     2.8929578266    -0.0245675238
   12      C       0.3835516095     3.8821861636     0.0380605496
   13      H      -1.5762516254     3.1651547493    -0.0998794194
   14      H       0.1090156258     4.9062245140     0.0183871450
   15      H       1.4633807069     3.6835953470     0.1492593892
   16      C       0.5540675705    -2.9065036129    -0.0273095396
   17      C      -0.4596126301    -3.7804859358     0.0783537819
   18      H       1.6608457564    -3.1208572309     0.0380052292
   19      H      -0.3089823804    -4.8745712357     0.2523796939
   20      H      -1.5500861635    -3.5534983527    -0.0065213613
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.7475919805 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000319 hartrees
 Smallest overlap matrix eigenvalue = 1.86E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7410121729      1.35E-01
    2    -382.2852462575      3.19E-03
    3    -382.2843554184      3.73E-03
    4    -382.2916649062      1.09E-03
    5    -382.2922669130      3.73E-04
    6    -382.2923420181      4.03E-05
    7    -382.2923429774      9.08E-06
    8    -382.2923430146      5.32E-06
    9    -382.2923430341      5.51E-07
   10    -382.2923430342      4.25E-07
   11    -382.2923430343      9.97E-08
   12    -382.2923430343      3.77E-08
   13    -382.2923430343      1.11E-08
   14    -382.2923430343      2.02E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.48 s  wall 5.48 s
 SCF   energy in the final basis set = -382.29234303
 Total energy in the final basis set = -382.29234303
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0152627   0.0071198  -0.0330135   0.0063979  -0.0135284  -0.0215427
    2  -0.0333058  -0.0093239  -0.0059955   0.0339935   0.0120115  -0.0262266
    3  -0.0050562   0.0111038  -0.0113196   0.0111007  -0.0031035   0.0059390
            7           8           9          10          11          12
    1  -0.0049738   0.0248006   0.0086327   0.0065735   0.0052817  -0.0248291
    2  -0.0077492   0.0155631  -0.0038477   0.0075448  -0.0054938   0.0234405
    3   0.0019931  -0.0017332  -0.0015922   0.0007463  -0.0002636  -0.0044541
           13          14          15          16          17          18
    1   0.0017675   0.0102689   0.0056353  -0.0021249   0.0073187   0.0247750
    2   0.0031492  -0.0299088  -0.0008199  -0.0037262   0.0450208   0.0075233
    3   0.0004551   0.0013457   0.0018781  -0.0103550  -0.0009397   0.0010761
           19          20
    1  -0.0050555  -0.0187666
    2  -0.0138533  -0.0079960
    3   0.0062215  -0.0030424
 Max gradient component =       4.502E-02
 RMS gradient           =       1.456E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Time for this dynamics step: 6.4 s (CPU) 6.4 s (wall)

TIME STEP #27 (t = 650.000 a.u. = 15.72275 fs)
--------------------------------------
 Instantaneous Temperature = 209.4 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2444322373    -1.4594508715    -0.0484446687
    2      C       1.3094352748    -0.5310148480     0.0317868688
    3      C       1.0909568210     0.8787690244    -0.0278331592
    4      C      -0.2091176115     1.4414861627     0.0078863698
    5      C      -1.2916552701     0.4911043127    -0.0236289942
    6      C      -1.0925000935    -0.9170730086    -0.0322710108
    7      H       2.3120683957    -0.9722565930     0.0749564616
    8      H       2.0160937098     1.5598435592    -0.0484431180
    9      H      -2.3107526908     0.8662968470    -0.0396308108
   10      H      -1.9670636548    -1.5559511077    -0.0679209199
   11      C      -0.5091174118     2.8969048950    -0.0261477175
   12      C       0.3828906283     3.8850375043     0.0406826221
   13      H      -1.5736000838     3.1625386416    -0.0972380662
   14      H       0.1096625676     4.8989273079     0.0111239739
   15      H       1.4615217327     3.6920148949     0.1538912430
   16      C       0.5510347271    -2.9120315317    -0.0242950449
   17      C      -0.4630152546    -3.7815178492     0.0800519839
   18      H       1.6614457069    -3.1171591274     0.0222647126
   19      H      -0.3082828097    -4.8808136929     0.2619671130
   20      H      -1.5599773725    -3.5607321208    -0.0064884754
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.6471441928 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000320 hartrees
 Smallest overlap matrix eigenvalue = 1.86E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7408620917      1.35E-01
    2    -382.2834656139      3.19E-03
    3    -382.2826277345      3.72E-03
    4    -382.2899115510      1.08E-03
    5    -382.2905041005      3.63E-04
    6    -382.2905752016      4.17E-05
    7    -382.2905762196      9.47E-06
    8    -382.2905762621      5.25E-06
    9    -382.2905762810      6.02E-07
   10    -382.2905762811      4.46E-07
   11    -382.2905762812      1.00E-07
   12    -382.2905762812      3.84E-08
   13    -382.2905762812      1.20E-08
   14    -382.2905762812      2.22E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.47 s  wall 5.48 s
 SCF   energy in the final basis set = -382.29057628
 Total energy in the final basis set = -382.29057628
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0154389   0.0068114  -0.0402492   0.0082012  -0.0142900  -0.0214860
    2  -0.0250365  -0.0134218  -0.0064117   0.0275277   0.0156802  -0.0291799
    3  -0.0049259   0.0109673  -0.0102057   0.0100539  -0.0036400   0.0062162
            7           8           9          10          11          12
    1  -0.0057963   0.0287761   0.0104366   0.0075141   0.0087351  -0.0295466
    2  -0.0079400   0.0193571  -0.0043490   0.0078491   0.0023838   0.0286013
    3   0.0017095  -0.0019897  -0.0008999   0.0002949  -0.0008379  -0.0042339
           13          14          15          16          17          18
    1   0.0015007   0.0130548   0.0042482  -0.0035386   0.0109249   0.0256507
    2   0.0026412  -0.0393146  -0.0001424  -0.0126161   0.0518247   0.0087496
    3   0.0010660   0.0012662   0.0018387  -0.0075418  -0.0025459  -0.0004981
           19          20
    1  -0.0039795  -0.0224066
    2  -0.0182223  -0.0079803
    3   0.0075680  -0.0036621
 Max gradient component =       5.182E-02
 RMS gradient           =       1.612E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.4 s (CPU) 6.4 s (wall)

TIME STEP #28 (t = 675.000 a.u. = 16.32747 fs)
--------------------------------------
 Instantaneous Temperature = 191.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2425981743    -1.4553827532    -0.0491692058
    2      C       1.3095548264    -0.5348870636     0.0310322077
    3      C       1.0915450237     0.8782442981    -0.0260148483
    4      C      -0.2057674880     1.4381413516     0.0053792413
    5      C      -1.2904177624     0.4941222462    -0.0246859434
    6      C      -1.0930232027    -0.9156691602    -0.0340982657
    7      H       2.3103083496    -0.9798766551     0.0707482760
    8      H       2.0152725566     1.5645789737    -0.0487006831
    9      H      -2.3082987639     0.8734485149    -0.0289335798
   10      H      -1.9665021115    -1.5578280421    -0.0777697342
   11      C      -0.5044568358     2.9008159212    -0.0277152421
   12      C       0.3826763790     3.8874564046     0.0433687091
   13      H      -1.5712187022     3.1594470521    -0.0947886287
   14      H       0.1079593212     4.8987077264     0.0036328534
   15      H       1.4588979704     3.7004600772     0.1581920802
   16      C       0.5480553863    -2.9173687002    -0.0211665206
   17      C      -0.4665830595    -3.7833333310     0.0817886781
   18      H       1.6574278784    -3.1150361733     0.0066138699
   19      H      -0.3068668245    -4.8837756720     0.2701921018
   20      H      -1.5658348331    -3.5665292259    -0.0057963248
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.5703176922 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000320 hartrees
 Smallest overlap matrix eigenvalue = 1.85E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7429265483      1.35E-01
    2    -382.2830681874      3.18E-03
    3    -382.2823659498      3.69E-03
    4    -382.2894858990      1.08E-03
    5    -382.2900770950      3.52E-04
    6    -382.2901439565      4.22E-05
    7    -382.2901449911      9.51E-06
    8    -382.2901450349      5.09E-06
    9    -382.2901450526      5.78E-07
   10    -382.2901450527      4.01E-07
   11    -382.2901450528      9.41E-08
   12    -382.2901450528      3.75E-08
   13    -382.2901450528      1.26E-08
   14    -382.2901450528      2.29E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.47 s  wall 5.47 s
 SCF   energy in the final basis set = -382.29014505
 Total energy in the final basis set = -382.29014505
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0151420   0.0057794  -0.0436064   0.0095443  -0.0128604  -0.0194141
    2  -0.0164492  -0.0174776  -0.0046069   0.0208025   0.0181213  -0.0302502
    3  -0.0048112   0.0107477  -0.0090971   0.0089516  -0.0040828   0.0065126
            7           8           9          10          11          12
    1  -0.0060924   0.0293356   0.0103050   0.0067712   0.0122714  -0.0309863
    2  -0.0080915   0.0206987  -0.0041112   0.0068568   0.0105053   0.0259397
    3   0.0014368  -0.0021848  -0.0002482  -0.0002255  -0.0013675  -0.0037444
           13          14          15          16          17          18
    1   0.0011207   0.0136880   0.0017721  -0.0017878   0.0117401   0.0238439
    2   0.0020729  -0.0410771   0.0006295  -0.0209021   0.0551826   0.0101175
    3   0.0016610   0.0010410   0.0016600  -0.0047347  -0.0037597  -0.0021075
           19          20
    1  -0.0030762  -0.0234899
    2  -0.0198144  -0.0081465
    3   0.0084730  -0.0041202
 Max gradient component =       5.518E-02
 RMS gradient           =       1.648E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.4 s (CPU) 6.4 s (wall)

TIME STEP #29 (t = 700.000 a.u. = 16.93219 fs)
--------------------------------------
 Instantaneous Temperature = 187.1 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2405351706    -1.4510659305    -0.0498209999
    2      C       1.3095869961    -0.5384950244     0.0301150453
    3      C       1.0927925371     0.8777892267    -0.0240589938
    4      C      -0.2025616699     1.4344820147     0.0027367688
    5      C      -1.2889858111     0.4968661929    -0.0256811622
    6      C      -1.0932527780    -0.9138079416    -0.0360239882
    7      H       2.3096450928    -0.9860400366     0.0662814270
    8      H       2.0091702511     1.5655880910    -0.0485649272
    9      H      -2.3076999919     0.8813403120    -0.0181916623
   10      H      -1.9671595572    -1.5609393791    -0.0875779488
   11      C      -0.4999817982     2.9045681113    -0.0292620901
   12      C       0.3829306300     3.8894831079     0.0461114093
   13      H      -1.5690390823     3.1559822966    -0.0926382166
   14      H       0.1037918807     4.9058830657    -0.0040456777
   15      H       1.4559551889     3.7087919337     0.1621940836
   16      C       0.5451030765    -2.9223898371    -0.0179664091
   17      C      -0.4703283696    -3.7859831506     0.0835822179
   18      H       1.6491175466    -3.1147346349    -0.0086575615
   19      H      -0.3048970482    -4.8831705532     0.2768917329
   20      H      -1.5674635079    -3.5708597458    -0.0043624300
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.5133994929 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000320 hartrees
 Smallest overlap matrix eigenvalue = 1.84E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7468592858      1.35E-01
    2    -382.2842638846      3.16E-03
    3    -382.2837764655      3.62E-03
    4    -382.2905938551      1.08E-03
    5    -382.2911926400      3.40E-04
    6    -382.2912550266      4.16E-05
    7    -382.2912560317      9.39E-06
    8    -382.2912560743      4.94E-06
    9    -382.2912560906      5.28E-07
   10    -382.2912560907      3.28E-07
   11    -382.2912560908      7.15E-08
   12    -382.2912560908      2.22E-08
   13    -382.2912560908      1.03E-08
   14    -382.2912560908      2.25E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.49 s  wall 5.50 s
 SCF   energy in the final basis set = -382.29125609
 Total energy in the final basis set = -382.29125609
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0143566   0.0040552  -0.0429882   0.0103674  -0.0093298  -0.0155664
    2  -0.0078109  -0.0213512  -0.0006379   0.0140571   0.0192524  -0.0294988
    3  -0.0047139   0.0104512  -0.0080185   0.0078052  -0.0044839   0.0068504
            7           8           9          10          11          12
    1  -0.0058374   0.0264876   0.0082822   0.0045476   0.0157124  -0.0291331
    2  -0.0082226   0.0195486  -0.0031236   0.0047007   0.0185389   0.0152525
    3   0.0011754  -0.0022982   0.0004161  -0.0008385  -0.0018412  -0.0027872
           13          14          15          16          17          18
    1   0.0006777   0.0119812  -0.0014893   0.0030974   0.0096233   0.0194822
    2   0.0014606  -0.0347189   0.0014036  -0.0282590   0.0548778   0.0115414
    3   0.0022266   0.0004419   0.0013709  -0.0020846  -0.0045165  -0.0036215
           19          20
    1  -0.0024058  -0.0219208
    2  -0.0185242  -0.0084866
    3   0.0088674  -0.0044009
 Max gradient component =       5.488E-02
 RMS gradient           =       1.560E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
 Time for this dynamics step: 6.4 s (CPU) 6.4 s (wall)

TIME STEP #30 (t = 725.000 a.u. = 17.53691 fs)
--------------------------------------
 Instantaneous Temperature = 198.3 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2382551006    -1.4466310109    -0.0504015223
    2      C       1.3095578531    -0.5417801642     0.0290398647
    3      C       1.0946900147     0.8773437997    -0.0219819022
    4      C      -0.1995126024     1.4306101400    -0.0000237157
    5      C      -1.2874127976     0.4993190515    -0.0266085859
    6      C      -1.0932469959    -0.9115007131    -0.0380532853
    7      H       2.3100327181    -0.9907231470     0.0616029848
    8      H       1.9982995064     1.5630779599    -0.0480154303
    9      H      -2.3085922180     0.8897944391    -0.0075246591
   10      H      -1.9686356808    -1.5648969633    -0.0972352070
   11      C      -0.4957443251     2.9080400009    -0.0307810996
   12      C       0.3836253618     3.8912791999     0.0488962512
   13      H      -1.5669814672     3.1522545999    -0.0908886486
   14      H       0.0974675124     4.9193086891    -0.0118037609
   15      H       1.4532805168     3.7168711093     0.1659492962
   16      C       0.5421039348    -2.9269837101    -0.0147347793
   17      C      -0.4742191795    -3.7894627000     0.0854440454
   18      H       1.6372999174    -3.1165108330    -0.0232770242
   19      H      -0.3024941676    -4.8792306129     0.2819950006
   20      H      -1.5651458870    -3.5736624604    -0.0021362614
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.4758115404 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000321 hartrees
 Smallest overlap matrix eigenvalue = 1.83E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7526899667      1.35E-01
    2    -382.2862976941      3.13E-03
    3    -382.2860514033      3.53E-03
    4    -382.2925055775      1.09E-03
    5    -382.2931183570      3.29E-04
    6    -382.2931765267      4.08E-05
    7    -382.2931774839      9.56E-06
    8    -382.2931775265      5.05E-06
    9    -382.2931775427      6.20E-07
   10    -382.2931775429      4.53E-07
   11    -382.2931775430      9.12E-08
   12    -382.2931775430      3.72E-08
   13    -382.2931775430      1.07E-08
   14    -382.2931775430      2.15E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.49 s  wall 5.50 s
 SCF   energy in the final basis set = -382.29317754
 Total energy in the final basis set = -382.29317754
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0130861   0.0017559  -0.0383690   0.0106576  -0.0041890  -0.0104934
    2   0.0006200  -0.0249143   0.0054261   0.0074985   0.0191694  -0.0272440
    3  -0.0046349   0.0100870  -0.0069907   0.0066240  -0.0048876   0.0072257
            7           8           9          10          11          12
    1  -0.0050825   0.0202787   0.0047943   0.0013366   0.0187818  -0.0247756
    2  -0.0083227   0.0158846  -0.0015227   0.0017323   0.0260829  -0.0010478
    3   0.0009221  -0.0023116   0.0011380  -0.0015404  -0.0022587  -0.0013121
           13          14          15          16          17          18
    1   0.0002393   0.0084243  -0.0050270   0.0107174   0.0047525   0.0129350
    2   0.0008206  -0.0222634   0.0020700  -0.0344736   0.0509730   0.0129263
    3   0.0027501  -0.0006272   0.0010262   0.0002816  -0.0047858  -0.0049208
           19          20
    1  -0.0020150  -0.0178080
    2  -0.0144398  -0.0089753
    3   0.0087225  -0.0045074
 Max gradient component =       5.097E-02
 RMS gradient           =       1.418E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.4 s (CPU) 6.4 s (wall)

TIME STEP #31 (t = 750.000 a.u. = 18.14163 fs)
--------------------------------------
 Instantaneous Temperature = 217.8 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2357771740    -1.4422054655    -0.0509119666
    2      C       1.3095021618    -0.5446886103     0.0278121729
    3      C       1.0971676150     0.8768163329    -0.0197991144
    4      C      -0.1966246727     1.4266248909    -0.0028843530
    5      C      -1.2857764486     0.5014820765    -0.0274621110
    6      C      -1.0930825580    -0.9087815667    -0.0401918317
    7      H       2.3113353218    -0.9939079564     0.0567585367
    8      H       1.9837780862     1.5577081988    -0.0470497917
    9      H      -2.3103475392     0.8985226888     0.0029374769
   10      H      -1.9703524273    -1.5691663987    -0.1066151541
   11      C      -0.4917908250     2.9111175279    -0.0322659583
   12      C       0.3846946896     3.8930911342     0.0517009320
   13      H      -1.5649669396     3.1483791656    -0.0896341689
   14      H       0.0896265623     4.9367422975    -0.0194489316
   15      H       1.4515108325     3.7245776392     0.1695197675
   16      C       0.5389427509    -2.9310563560    -0.0115074075
   17      C      -0.4781818451    -3.7937129399     0.0873782316
   18      H       1.6231536565    -3.1206140904    -0.0370106114
   19      H      -0.2997285373    -4.8726911427     0.2855279972
   20      H      -1.5596223664    -3.5748493985     0.0009013620
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.4572500833 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000321 hartrees
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7604900789      1.35E-01
    2    -382.2879680190      3.11E-03
    3    -382.2879186435      3.46E-03
    4    -382.2940590419      1.10E-03
    5    -382.2946874824      3.21E-04
    6    -382.2947424473      4.06E-05
    7    -382.2947433852      1.04E-05
    8    -382.2947434341      5.39E-06
    9    -382.2947434517      7.36E-07
   10    -382.2947434520      5.00E-07
   11    -382.2947434521      7.86E-08
   12    -382.2947434521      3.35E-08
   13    -382.2947434521      9.46E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.08 s  wall 5.08 s
 SCF   energy in the final basis set = -382.29474345
 Total energy in the final basis set = -382.29474345
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0113545  -0.0009263  -0.0299183   0.0104535   0.0018007  -0.0049106
    2   0.0085992  -0.0280487   0.0134196   0.0012936   0.0181034  -0.0239575
    3  -0.0045746   0.0096657  -0.0060266   0.0054141  -0.0053109   0.0076073
            7           8           9          10          11          12
    1  -0.0039453   0.0109058   0.0005239  -0.0022200   0.0211461  -0.0191862
    2  -0.0083566   0.0097858   0.0004459  -0.0015754   0.0327070  -0.0191396
    3   0.0006724  -0.0022119   0.0019340  -0.0022985  -0.0026321   0.0005394
           13          14          15          16          17          18
    1  -0.0001228   0.0039068  -0.0081968   0.0202072  -0.0023452   0.0049072
    2   0.0001705  -0.0070936   0.0025236  -0.0394262   0.0438247   0.0141550
    3   0.0032205  -0.0020768   0.0006984   0.0022803  -0.0045752  -0.0059183
           19          20
    1  -0.0019281  -0.0115060
    2  -0.0078689  -0.0095617
    3   0.0080584  -0.0044657
 Max gradient component =       4.382E-02
 RMS gradient           =       1.333E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #32 (t = 775.000 a.u. = 18.74635 fs)
--------------------------------------
 Instantaneous Temperature = 233.6 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2331275714    -1.4379099369    -0.0513532443
    2      C       1.3094604756    -0.5471729724     0.0264383394
    3      C       1.1000975672     0.8760859677    -0.0175252074
    4      C      -0.1938947961     1.4226200826    -0.0058268489
    5      C      -1.2841673248     0.5033713851    -0.0282353369
    6      C      -1.0928438736    -0.9057001923    -0.0424453980
    7      H       2.3133481819    -0.9955883627     0.0517930348
    8      H       1.9672933416     1.5505767535    -0.0456859585
    9      H      -2.3121971708     0.9071706685     0.0130514399
   10      H      -1.9716695091    -1.5731522281    -0.1155813124
   11      C      -0.4881570453     2.9137005391    -0.0337110209
   12      C       0.3860541051     3.8951924516     0.0544974570
   13      H      -1.5629303078     3.1444730316    -0.0889594538
   14      H       0.0810822936     4.9554529307    -0.0267202175
   15      H       1.4512167854     3.7318298559     0.1729645019
   16      C       0.5354760421    -2.9345328936    -0.0083145127
   17      C      -0.4821090519    -3.7986257904     0.0893815927
   18      H       1.6081239839    -3.1272655985    -0.0496787514
   19      H      -0.2966158077    -4.8647350666     0.2876102698
   20      H      -1.5520274657    -3.5743149882     0.0047429174
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.4534498597 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000321 hartrees
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7698386529      1.35E-01
    2    -382.2883562843      3.09E-03
    3    -382.2884062497      3.42E-03
    4    -382.2943699416      1.11E-03
    5    -382.2950108616      3.17E-04
    6    -382.2950642763      4.19E-05
    7    -382.2950652664      1.16E-05
    8    -382.2950653288      5.53E-06
    9    -382.2950653472      7.55E-07
   10    -382.2950653475      4.90E-07
   11    -382.2950653476      6.76E-08
   12    -382.2950653476      2.92E-08
   13    -382.2950653476      8.04E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.09 s  wall 5.09 s
 SCF   energy in the final basis set = -382.29506535
 Total energy in the final basis set = -382.29506535
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0092080  -0.0037473  -0.0182788   0.0098472   0.0077910   0.0004608
    2   0.0159022  -0.0306367   0.0228666  -0.0044347   0.0163523  -0.0201469
    3  -0.0045322   0.0091976  -0.0051233   0.0041791  -0.0057372   0.0079447
            7           8           9          10          11          12
    1  -0.0025893  -0.0010161  -0.0037666  -0.0054859   0.0224812  -0.0136447
    2  -0.0082742   0.0016445   0.0024892  -0.0047376   0.0380133  -0.0354077
    3   0.0004217  -0.0020014   0.0027862  -0.0030596  -0.0029827   0.0025058
           13          14          15          16          17          18
    1  -0.0003496  -0.0006777  -0.0103488   0.0301877  -0.0107659  -0.0034903
    2  -0.0004699   0.0075719   0.0026907  -0.0430461   0.0341343   0.0150674
    3   0.0036286  -0.0036917   0.0004621   0.0038910  -0.0039440  -0.0065823
           19          20
    1  -0.0021216  -0.0036936
    2   0.0005672  -0.0101459
    3   0.0069662  -0.0043285
 Max gradient component =       4.305E-02
 RMS gradient           =       1.389E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #33 (t = 800.000 a.u. = 19.35107 fs)
--------------------------------------
 Instantaneous Temperature = 236.9 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2303387478    -1.4338548437    -0.0517259967
    2      C       1.3094754475    -0.5491941207     0.0249254425
    3      C       1.1033038869     0.8750098694    -0.0151738376
    4      C      -0.1913138056     1.4186823253    -0.0088325314
    5      C      -1.2826759981     0.5050134538    -0.0289218188
    6      C      -1.0926121564    -0.9023142051    -0.0448190856
    7      H       2.3158271759    -0.9957791977     0.0467516166
    8      H       1.9509915194     1.5431492494    -0.0439618140
    9      H      -2.3133687196     0.9153705289     0.0226638075
   10      H      -1.9719989980    -1.5762851658    -0.1239966620
   11      C      -0.4848631724     2.9157088056    -0.0351109856
   12      C       0.3876198232     3.8978291192     0.0572560956
   13      H      -1.5608307477     3.1406514912    -0.0889379842
   14      H       0.0726600346     4.9728004249    -0.0333269080
   15      H       1.4527857839     3.7385976814     0.1763260512
   16      C       0.5315529074    -2.9373585925    -0.0051804480
   17      C      -0.4858734835    -3.8040547378     0.0914445857
   18      H       1.5937226460    -3.1366296300    -0.0611619121
   19      H      -0.2931211344    -4.8568811045     0.2884384578
   20      H      -1.5437676275    -3.5719540635     0.0093637076
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.4535838795 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000321 hartrees
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7794612287      1.35E-01
    2    -382.2873279613      3.09E-03
    3    -382.2873621777      3.42E-03
    4    -382.2933192276      1.11E-03
    5    -382.2939666602      3.19E-04
    6    -382.2940204004      4.45E-05
    7    -382.2940215232      1.25E-05
    8    -382.2940215986      5.46E-06
    9    -382.2940216165      7.56E-07
   10    -382.2940216168      4.75E-07
   11    -382.2940216169      6.09E-08
   12    -382.2940216169      2.60E-08
   13    -382.2940216169      6.75E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.09 s  wall 5.10 s
 SCF   energy in the final basis set = -382.29402162
 Total energy in the final basis set = -382.29402162
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0067146  -0.0064427  -0.0049142   0.0089775   0.0130111   0.0050095
    2   0.0223305  -0.0325516   0.0326938  -0.0096072   0.0142146  -0.0162648
    3  -0.0045053   0.0086909  -0.0042487   0.0029218  -0.0061227   0.0081803
            7           8           9          10          11          12
    1  -0.0011972  -0.0141077  -0.0073906  -0.0079381   0.0225390  -0.0090859
    2  -0.0080236  -0.0075508   0.0043275  -0.0073409   0.0416911  -0.0473997
    3   0.0001670  -0.0017130   0.0036493  -0.0037628  -0.0033350   0.0043276
           13          14          15          16          17          18
    1  -0.0004081  -0.0046762  -0.0109888   0.0388849  -0.0192622  -0.0108127
    2  -0.0010782   0.0195612   0.0025444  -0.0452631   0.0229866   0.0154454
    3   0.0039676  -0.0052392   0.0003737   0.0051746  -0.0030198  -0.0069588
           19          20
    1  -0.0024898   0.0045776
    2   0.0098354  -0.0105506
    3   0.0056287  -0.0041763
 Max gradient component =       4.740E-02
 RMS gradient           =       1.566E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #34 (t = 825.000 a.u. = 19.95580 fs)
--------------------------------------
 Instantaneous Temperature = 226.4 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2274484020    -1.4301373777    -0.0520306302
    2      C       1.3095878297    -0.5507231017     0.0232811421
    3      C       1.1065845079     0.8734394537    -0.0127582299
    4      C      -0.1888685506     1.4148898248    -0.0118823906
    5      C      -1.2813813942     0.5064406040    -0.0295157278
    6      C      -1.0924561816    -0.8986823013    -0.0473164557
    7      H       2.3185216962    -0.9945255869     0.0416801412
    8      H       1.9372294369     1.5370810776    -0.0419292877
    9      H      -2.3132097695     0.9227913361     0.0316191999
   10      H      -1.9708994199    -1.5780965550    -0.1317346167
   11      C      -0.4819100792     2.9170867206    -0.0364605260
   12      C       0.3893229161     3.9011824499     0.0599493024
   13      H      -1.5586577158     3.1370240457    -0.0896307823
   14      H       0.0650796114     4.9866264118    -0.0389904141
   15      H       1.4563330406     3.7449074584     0.1796203292
   16      C       0.5270418492    -2.9394999322    -0.0021246208
   17      C      -0.4893466781    -3.8098312332     0.0935532369
   18      H       1.5812678708    -3.1487742272    -0.0713923168
   19      H      -0.2891782419    -4.8507977588     0.2882533299
   20      H      -1.5363318757    -3.5676937717     0.0147363392
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.4411800627 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000321 hartrees
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7873468124      1.36E-01
    2    -382.2856162742      3.09E-03
    3    -382.2855416055      3.45E-03
    4    -382.2916322532      1.12E-03
    5    -382.2922808727      3.24E-04
    6    -382.2923364593      4.75E-05
    7    -382.2923377512      1.29E-05
    8    -382.2923378337      5.37E-06
    9    -382.2923378510      7.86E-07
   10    -382.2923378513      4.55E-07
   11    -382.2923378514      6.08E-08
   12    -382.2923378514      2.74E-08
   13    -382.2923378514      6.36E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.10 s  wall 5.11 s
 SCF   energy in the final basis set = -382.29233785
 Total energy in the final basis set = -382.29233785
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0039617  -0.0087601   0.0077612   0.0080113   0.0168666   0.0082886
    2   0.0277198  -0.0336554   0.0410848  -0.0141804   0.0119448  -0.0126615
    3  -0.0044894   0.0081520  -0.0033312   0.0016457  -0.0064109   0.0082605
            7           8           9          10          11          12
    1   0.0000551  -0.0260823  -0.0098300  -0.0092163   0.0211939  -0.0059657
    2  -0.0075620  -0.0160712   0.0057342  -0.0090833   0.0435497  -0.0539253
    3  -0.0000925  -0.0014210   0.0044647  -0.0043510  -0.0037100   0.0058290
           13          14          15          16          17          18
    1  -0.0003001  -0.0077145  -0.0099132   0.0444964  -0.0264017  -0.0155866
    2  -0.0016302   0.0278102   0.0021040  -0.0459855   0.0117979   0.0150301
    3   0.0042321  -0.0065414   0.0004559   0.0062721  -0.0020013  -0.0071754
           19          20
    1  -0.0028222   0.0119578
    2   0.0184920  -0.0105127
    3   0.0043176  -0.0041056
 Max gradient component =       5.393E-02
 RMS gradient           =       1.764E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

TIME STEP #35 (t = 850.000 a.u. = 20.56052 fs)
--------------------------------------
 Instantaneous Temperature = 209.5 K
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2244981574    -1.4268390238    -0.0522673856
    2      C       1.3098326615    -0.5517432278     0.0215135862
    3      C       1.1097477825     0.8712478536    -0.0102922553
    4      C      -0.1865444238     1.4113117263    -0.0149571322
    5      C      -1.2803418055     0.5076871540    -0.0300127064
    6      C      -1.0924255273    -0.8948589607    -0.0499387213
    7      H       2.3212062950    -0.9919106186     0.0366253096
    8      H       1.9281628266     1.5339061338    -0.0396409425
    9      H      -2.3112811765     0.9291798391     0.0397708241
   10      H      -1.9681406707    -1.5782727141    -0.1386892729
   11      C      -0.4792774288     2.9178061824    -0.0377539728
   12      C       0.3911162075     3.9053511089     0.0625543766
   13      H      -1.5564306628     3.1336900747    -0.0910854641
   14      H       0.0588879859     4.9954458598    -0.0434763013
   15      H       1.4616649275     3.7508384534     0.1828325400
   16      C       0.5218580235    -2.9409459902     0.0008363741
   17      C      -0.4924206897    -3.8157861086     0.0956921469
   18      H       1.5716190838    -3.1636246187    -0.0803309711
   19      H      -0.2847272777    -4.8480434510     0.2872909158
   20      H      -1.5310488321    -3.5615409280     0.0208480882
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.3987244761 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000322 hartrees
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons
 SCF convergence criterion is 10**(-8)
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.7913715338      1.36E-01
    2    -382.2844490520      3.11E-03
    3    -382.2842252610      3.50E-03
    4    -382.2905104100      1.12E-03
    5    -382.2911585834      3.31E-04
    6    -382.2912166932      4.96E-05
    7    -382.2912181154      1.31E-05
    8    -382.2912182003      5.35E-06
    9    -382.2912182175      8.32E-07
   10    -382.2912182178      4.34E-07
   11    -382.2912182179      6.37E-08
   12    -382.2912182179      3.05E-08
   13    -382.2912182179      6.13E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 5.09 s  wall 5.10 s
 SCF   energy in the final basis set = -382.29121822
 Total energy in the final basis set = -382.29121822
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0010498  -0.0104910   0.0168567   0.0071112   0.0189722   0.0100256
    2   0.0319498  -0.0338111   0.0457713  -0.0181352   0.0097338  -0.0095711
    3  -0.0044774   0.0075854  -0.0022761   0.0003564  -0.0065451   0.0081437
            7           8           9          10          11          12
    1   0.0010212  -0.0341877  -0.0107623  -0.0091262   0.0184656  -0.0043087
    2  -0.0068642  -0.0217313   0.0065526  -0.0097827   0.0435277  -0.0546767
    3  -0.0003548  -0.0012286   0.0051737  -0.0047796  -0.0041203   0.0069257
           13          14          15          16          17          18
    1  -0.0000629  -0.0096136  -0.0072646   0.0457254  -0.0308682  -0.0167772
    2  -0.0021020   0.0319760   0.0014253  -0.0451247   0.0021018   0.0135880
    3   0.0044182  -0.0074822   0.0006916   0.0073609  -0.0011305  -0.0074010
           19          20
    1  -0.0028277   0.0170624
    2   0.0248938  -0.0097213
    3   0.0033407  -0.0042007
 Max gradient component =       5.468E-02
 RMS gradient           =       1.880E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Time for this dynamics step: 6.0 s (CPU) 6.0 s (wall)

=============== TIME STEPS COMPLETED ==================

Step-to-Step energy fluctuations, |E(n) - E(n-1)|
Mean: 4.294e-06   Max: 8.733e-05   RMS: 5.880e-05
Overall energy fluctuations, |E(n) - E(0)|
Mean: 1.157e-04   Max: 2.355e-04   RMS: 7.705e-05   RMS(dE)/RMS(dV): 2.581e-02
Kinetic energy fluctuations, |T(n) - V(0)|
Mean: -7.632e-03   Max: 1.249e-02   RMS: 2.928e-03
Potential energy fluctuations, |V(n) - V(0)|
Mean: 7.748e-03   Max: 1.273e-02   RMS: 2.985e-03


Archival summary:
1\1\osmium\JobtypUnspecified\ProcedureUnspecified\STO-3G\1010\eric\SunDec1623:58:192018SunDec1623:58:192018\0\\#,JobtypUnspecified,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.39613\H,2,1.10311,1,117.604\C,1,1.42032,2,119.074,3,178.905,0\H,4,1.11436,1,119.921,2,178.192,0\C,4,1.41522,1,119.626,2,2.64424,0\H,6,1.11596,4,119.859,1,-175.978,0\C,6,1.41886,4,121.935,1,0.13713,0\C,8,1.4043,6,117.821,4,-0.466049,0\H,9,1.05346,8,118.368,6,177.496,0\C,8,1.53484,6,118.549,4,178.129,0\H,11,1.09987,8,112.344,6,-1.49985,0\C,11,1.32019,8,127.398,6,175.013,0\H,13,1.08831,11,123.417,8,-0.316592,0\H,13,1.14452,11,120.934,8,175.559,0\C,1,1.54394,2,117.59,3,4.51243,0\H,16,1.07618,1,112.842,2,-9.98434,0\C,16,1.3428,1,119.727,2,172.007,0\H,18,1.07023,16,119.633,1,-170.391,0\H,18,1.07191,16,124.92,1,7.78942,0\\\@

 Total job time:  218.89s(wall), 218.55s(cpu) 
 Sun Dec 16 23:58:19 2018

        *************************************************************
        *                                                           *
        *  Thank you very much for using Q-Chem.  Have a nice day.  *
        *                                                           *
        *************************************************************