
Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)

 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,  M. F. Herbst,  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,  P. Morgante,  A. F. Morrison,  
 J. W. Mullinax,  K. Nanda,  T. S. Nguyen-Beck,  R. Olivares-Amaya,  
 J. A. Parkhill,  Zheng Pei,  T. M. Perrine,  F. Plasser,  P. Pokhilko,  
 S. Prager,  A. Prociuk,  E. Ramos,  D. R. Rehn,  F. Rob,  M. Scheurer,  
 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 5.2.1 for Intel X86 EM64T Linux

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

 Q-Chem begins on Fri Mar 26 07:46:25 2021  

Host: 
0

     Scratch files written to /mnt/beegfs/tmpdir/qchem21488//
 Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358   
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
	 MEM_TOTAL  5000 
NAlpha2: 30
NElect   28
Mult     3
Core orbitals will be frozen

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

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CC(2,3)
$end

$molecule
0 3
C     0.000000    1.017702    0.000000
C     1.017702   -0.000000    0.000000
C    -1.017702    0.000000    0.000000
C    -0.000000   -1.017702    0.000000
H     0.000000    2.092429    0.000000
H     2.092429   -0.000000    0.000000
H    -0.000000   -2.092429    0.000000
H    -2.092429    0.000000    0.000000
$end

$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.0177020000    -0.0000000000     0.0000000000
    2      C       0.0000000000     1.0177020000    -0.0000000000
    3      C      -0.0000000000    -1.0177020000     0.0000000000
    4      C      -1.0177020000     0.0000000000    -0.0000000000
    5      H       2.0924290000    -0.0000000000     0.0000000000
    6      H       0.0000000000     2.0924290000    -0.0000000000
    7      H      -2.0924290000     0.0000000000    -0.0000000000
    8      H      -0.0000000000    -2.0924290000     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 D2h   NOp =  8
 Largest Abelian Subgroup              D2h   NOp =  8
 Nuclear Repulsion Energy =          99.44981958 hartrees
 There are       15 alpha and       13 beta electrons

 Q-Chem warning in module forms1/BasisType.C, line 1983:

 You are not using the predefined 5D/6D in this basis set.

 Requested basis set is 6-31+G(d)
 There are 28 shells and 80 basis functions
 Total memory of 5000 MB is distributed as follows: 
   MEM_STATIC is set to 192 MB
   QALLOC/CCMAN JOB total memory use is  4808 MB
 Warning: actual memory use might exceed 5000 MB

 Total QAlloc Memory Limit   5000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB

                       Distance Matrix (Angstroms)
             C (  1)   C (  2)   C (  3)   C (  4)   H (  5)   H (  6)
   C (  2)  1.439248
   C (  3)  1.439248  2.035404
   C (  4)  2.035404  1.439248  1.439248
   H (  5)  1.074727  2.326795  2.326795  3.110131
   H (  6)  2.326795  1.074727  3.110131  2.326795  2.959141
   H (  7)  3.110131  2.326795  2.326795  1.074727  4.184858  2.959141
   H (  8)  2.326795  3.110131  1.074727  2.326795  2.959141  4.184858
             H (  7)
   H (  8)  2.959141
 
 A cutoff of  1.0D-14 yielded    406 shell pairs
 There are      3352 function pairs (      3702 Cartesian)
 Smallest overlap matrix eigenvalue = 2.37E-05

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

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000023 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 28.000000 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,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 A unrestricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-09
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -155.1157473766      4.26e-02  
    2    -153.6116685752      2.93e-03  
    3    -153.6528956902      7.51e-04  
    4    -153.6562312230      1.18e-04  
    5    -153.6563409599      5.80e-05  
    6    -153.6563678974      2.82e-05  
    7    -153.6563766073      8.92e-06  
    8    -153.6563776254      1.68e-06  
    9    -153.6563776618      2.84e-07  
   10    -153.6563776628      6.39e-08  
   11    -153.6563776628      9.98e-09  
   12    -153.6563776629      1.51e-09  
   13    -153.6563776629      2.65e-10  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 1.16s  wall 2.00s 
<S^2> =          2.015622841
 SCF   energy in the final basis set =     -153.6563776629
 Total energy in the final basis set =     -153.6563776629

******************************************************
*                    C C M A N                       *
*                                                    *
*                   Anna I. Krylov                   *
*                  C. David Sherrill                 *
*                  Steven R. Gwaltney                *
*                  Edward F. C. Byrd                 *
*                     June 2000                      *
*                                                    *
*                     AND                            *
*                                                    *
*                  Sergey V. Levchenko               *
*                  Lyudmila V. Slipchenko            *
*                  Tao Wang                          *
*                  Ana-Maria C. Cristian             *
*                                                    *
*                     November 2003                  *
*                                                    *
*                    AND                             *
*                                                    *
*          Piotr A. Pieniazek                        *
*          C. Melania Oana                           *
*          E. Epifanovsky                            *
*                                                    *
*                    October 2007                    *
*                                                    *
*                                                    *
******************************************************



Testing symmetry... Orbitals in the original order:
 
 Alpha MOs, Unrestricted
 -- Occupied --                  
-11.252 -11.251 -11.251 -11.250  -1.197  -0.899  -0.899  -0.719
  1 Ag    1 B3u   1 B2u   2 Ag    3 Ag    2 B3u   2 B2u   4 Ag                 
 -0.709  -0.566  -0.554  -0.520  -0.520  -0.290  -0.290
  5 Ag    1 B1u   1 B1g   3 B3u   3 B2u   1 B2g   1 B3g                        
 -- Virtual --                   
  0.083   0.083   0.086   0.102   0.128   0.139   0.140   0.162
  4 B3u   4 B2u   6 Ag    7 Ag    2 B1u   3 B1u   2 B1g   2 B2g                
  0.162   0.170   0.170   0.173   0.220   0.245   0.248   0.248
  2 B3g   5 B3u   5 B2u   8 Ag    3 B1g   4 B1u   6 B3u   6 B2u                
  0.289   0.347   0.378   0.378   0.396   0.454   0.454   0.524
  9 Ag   10 Ag    7 B3u   7 B2u  11 Ag    8 B3u   8 B2u   4 B1g                
  0.783   0.796   0.881   0.897   0.910   0.910   0.951   0.951
  5 B1g  12 Ag   13 Ag    5 B1u   3 B2g   3 B3g   9 B3u   9 B2u                
  0.967   1.025   1.089   1.129   1.129   1.154   1.237   1.252
  6 B1u  14 Ag    6 B1g  10 B3u  10 B2u  15 Ag   16 Ag   11 B3u                
  1.252   1.487   1.487   1.492   1.544   1.553   1.787   1.787
 11 B2u  12 B3u  12 B2u  17 Ag    7 B1u   1 Au    4 B2g   4 B3g                
  1.887   1.906   2.160   2.277   2.286   2.286   2.477   2.477
 18 Ag   19 Ag    7 B1g  20 Ag   13 B3u  13 B2u   5 B2g   5 B3g                
  2.618   2.726   2.750   2.750   2.985   2.987   2.987   3.288
  2 Au    8 B1u  14 B3u  14 B2u  21 Ag   15 B2u  15 B3u   8 B1g                
  3.415
 22 Ag                                                                         
 
 Beta MOs, Unrestricted
 -- Occupied --                  
-11.241 -11.240 -11.240 -11.239  -1.148  -0.846  -0.846  -0.696
  1 Ag    1 B3u   1 B2u   2 Ag    3 Ag    2 B3u   2 B2u   4 Ag                 
 -0.692  -0.536  -0.509  -0.509  -0.380
  5 Ag    1 B1g   3 B3u   3 B2u   1 B1u                                        
 -- Virtual --                   
  0.076   0.076   0.085   0.085   0.088   0.103   0.138   0.141
  1 B2g   1 B3g   4 B3u   4 B2u   6 Ag    7 Ag    2 B1u   2 B1g                
  0.171   0.171   0.174   0.180   0.205   0.205   0.220   0.256
  5 B3u   5 B2u   3 B1u   8 Ag    2 B2g   2 B3g   3 B1g   6 B3u                
  0.256   0.293   0.352   0.380   0.404   0.404   0.414   0.462
  6 B2u   9 Ag   10 Ag    4 B1u   7 B3u   7 B2u  11 Ag    8 B3u                
  0.462   0.535   0.791   0.835   0.887   0.954   0.966   0.966
  8 B2u   4 B1g   5 B1g  12 Ag   13 Ag    5 B1u   9 B3u   9 B2u                
  0.977   0.977   1.033   1.044   1.097   1.144   1.144   1.167
  3 B2g   3 B3g   6 B1u  14 Ag    6 B1g  10 B3u  10 B2u  15 Ag                 
  1.245   1.269   1.269   1.499   1.499   1.500   1.600   1.625
 16 Ag   11 B3u  11 B2u  12 B3u  12 B2u  17 Ag    7 B1u   1 Au                 
  1.844   1.844   1.903   1.913   2.169   2.316   2.316   2.326
  4 B2g   4 B3g  18 Ag   19 Ag    7 B1g  13 B3u  13 B2u  20 Ag                 
  2.522   2.522   2.662   2.762   2.762   2.767   3.005   3.005
  5 B2g   5 B3g   2 Au   14 B3u  14 B2u   8 B1u  15 B3u  15 B2u                
  3.018   3.295   3.423
 21 Ag    8 B1g  22 Ag                                                         
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested

The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number  Energy    Type    Symmetry  ANLMAN number  Total number:
 NA    -11.252     FCORE     Ag      1Ag     1
 NA    -11.251     FCORE     B3u     1B3u    2
 NA    -11.251     FCORE     B2u     1B2u    3
 NA    -11.250     FCORE     Ag      2Ag     4
  0     -1.197     AOCC      Ag      3Ag     5
  1     -0.719     AOCC      Ag      4Ag     6
  2     -0.709     AOCC      Ag      5Ag     7
  3     -0.554     AOCC      B1g     1B1g    8
  4     -0.290     AOCC      B2g     1B2g    9
  5     -0.290     AOCC      B3g     1B3g    10
  6     -0.566     AOCC      B1u     1B1u    11
  7     -0.899     AOCC      B2u     2B2u    12
  8     -0.520     AOCC      B2u     3B2u    13
  9     -0.899     AOCC      B3u     2B3u    14
 10     -0.520     AOCC      B3u     3B3u    15

  0      0.086     AVIRT     Ag      6Ag     16
  1      0.102     AVIRT     Ag      7Ag     17
  2      0.173     AVIRT     Ag      8Ag     18
  3      0.289     AVIRT     Ag      9Ag     19
  4      0.347     AVIRT     Ag     10Ag     20
  5      0.396     AVIRT     Ag     11Ag     21
  6      0.796     AVIRT     Ag     12Ag     22
  7      0.881     AVIRT     Ag     13Ag     23
  8      1.025     AVIRT     Ag     14Ag     24
  9      1.154     AVIRT     Ag     15Ag     25
 10      1.237     AVIRT     Ag     16Ag     26
 11      1.492     AVIRT     Ag     17Ag     27
 12      1.887     AVIRT     Ag     18Ag     28
 13      1.906     AVIRT     Ag     19Ag     29
 14      2.277     AVIRT     Ag     20Ag     30
 15      2.985     AVIRT     Ag     21Ag     31
 16      3.415     AVIRT     Ag     22Ag     32
 17      0.140     AVIRT     B1g     2B1g    33
 18      0.220     AVIRT     B1g     3B1g    34
 19      0.524     AVIRT     B1g     4B1g    35
 20      0.783     AVIRT     B1g     5B1g    36
 21      1.089     AVIRT     B1g     6B1g    37
 22      2.160     AVIRT     B1g     7B1g    38
 23      3.288     AVIRT     B1g     8B1g    39
 24      0.162     AVIRT     B2g     2B2g    40
 25      0.910     AVIRT     B2g     3B2g    41
 26      1.787     AVIRT     B2g     4B2g    42
 27      2.477     AVIRT     B2g     5B2g    43
 28      0.162     AVIRT     B3g     2B3g    44
 29      0.910     AVIRT     B3g     3B3g    45
 30      1.787     AVIRT     B3g     4B3g    46
 31      2.477     AVIRT     B3g     5B3g    47
 32      1.553     AVIRT     Au      1Au     48
 33      2.618     AVIRT     Au      2Au     49
 34      0.128     AVIRT     B1u     2B1u    50
 35      0.139     AVIRT     B1u     3B1u    51
 36      0.245     AVIRT     B1u     4B1u    52
 37      0.897     AVIRT     B1u     5B1u    53
 38      0.967     AVIRT     B1u     6B1u    54
 39      1.544     AVIRT     B1u     7B1u    55
 40      2.726     AVIRT     B1u     8B1u    56
 41      0.083     AVIRT     B2u     4B2u    57
 42      0.170     AVIRT     B2u     5B2u    58
 43      0.248     AVIRT     B2u     6B2u    59
 44      0.378     AVIRT     B2u     7B2u    60
 45      0.454     AVIRT     B2u     8B2u    61
 46      0.951     AVIRT     B2u     9B2u    62
 47      1.129     AVIRT     B2u    10B2u    63
 48      1.252     AVIRT     B2u    11B2u    64
 49      1.487     AVIRT     B2u    12B2u    65
 50      2.286     AVIRT     B2u    13B2u    66
 51      2.750     AVIRT     B2u    14B2u    67
 52      2.987     AVIRT     B2u    15B2u    68
 53      0.083     AVIRT     B3u     4B3u    69
 54      0.170     AVIRT     B3u     5B3u    70
 55      0.248     AVIRT     B3u     6B3u    71
 56      0.378     AVIRT     B3u     7B3u    72
 57      0.454     AVIRT     B3u     8B3u    73
 58      0.951     AVIRT     B3u     9B3u    74
 59      1.129     AVIRT     B3u    10B3u    75
 60      1.252     AVIRT     B3u    11B3u    76
 61      1.487     AVIRT     B3u    12B3u    77
 62      2.286     AVIRT     B3u    13B3u    78
 63      2.750     AVIRT     B3u    14B3u    79
 64      2.987     AVIRT     B3u    15B3u    80

Beta orbitals:
Number  Energy    Type    Symmetry     ANLMAN number Total number:
 NA    -11.241     FCORE     Ag      1Ag     1
 NA    -11.240     FCORE     B3u     1B3u    2
 NA    -11.240     FCORE     B2u     1B2u    3
 NA    -11.239     FCORE     Ag      2Ag     4
  0     -1.148     AOCC      Ag      3Ag     5
  1     -0.696     AOCC      Ag      4Ag     6
  2     -0.692     AOCC      Ag      5Ag     7
  3     -0.536     AOCC      B1g     1B1g    8
  4     -0.380     AOCC      B1u     1B1u    9
  5     -0.846     AOCC      B2u     2B2u    10
  6     -0.509     AOCC      B2u     3B2u    11
  7     -0.846     AOCC      B3u     2B3u    12
  8     -0.509     AOCC      B3u     3B3u    13

  0      0.088     AVIRT     Ag      6Ag     14
  1      0.103     AVIRT     Ag      7Ag     15
  2      0.180     AVIRT     Ag      8Ag     16
  3      0.293     AVIRT     Ag      9Ag     17
  4      0.352     AVIRT     Ag     10Ag     18
  5      0.414     AVIRT     Ag     11Ag     19
  6      0.835     AVIRT     Ag     12Ag     20
  7      0.887     AVIRT     Ag     13Ag     21
  8      1.044     AVIRT     Ag     14Ag     22
  9      1.167     AVIRT     Ag     15Ag     23
 10      1.245     AVIRT     Ag     16Ag     24
 11      1.500     AVIRT     Ag     17Ag     25
 12      1.903     AVIRT     Ag     18Ag     26
 13      1.913     AVIRT     Ag     19Ag     27
 14      2.326     AVIRT     Ag     20Ag     28
 15      3.018     AVIRT     Ag     21Ag     29
 16      3.423     AVIRT     Ag     22Ag     30
 17      0.141     AVIRT     B1g     2B1g    31
 18      0.220     AVIRT     B1g     3B1g    32
 19      0.535     AVIRT     B1g     4B1g    33
 20      0.791     AVIRT     B1g     5B1g    34
 21      1.097     AVIRT     B1g     6B1g    35
 22      2.169     AVIRT     B1g     7B1g    36
 23      3.295     AVIRT     B1g     8B1g    37
 24      0.076     AVIRT     B2g     1B2g    38
 25      0.205     AVIRT     B2g     2B2g    39
 26      0.977     AVIRT     B2g     3B2g    40
 27      1.844     AVIRT     B2g     4B2g    41
 28      2.522     AVIRT     B2g     5B2g    42
 29      0.076     AVIRT     B3g     1B3g    43
 30      0.205     AVIRT     B3g     2B3g    44
 31      0.977     AVIRT     B3g     3B3g    45
 32      1.844     AVIRT     B3g     4B3g    46
 33      2.522     AVIRT     B3g     5B3g    47
 34      1.625     AVIRT     Au      1Au     48
 35      2.662     AVIRT     Au      2Au     49
 36      0.138     AVIRT     B1u     2B1u    50
 37      0.174     AVIRT     B1u     3B1u    51
 38      0.380     AVIRT     B1u     4B1u    52
 39      0.954     AVIRT     B1u     5B1u    53
 40      1.033     AVIRT     B1u     6B1u    54
 41      1.600     AVIRT     B1u     7B1u    55
 42      2.767     AVIRT     B1u     8B1u    56
 43      0.085     AVIRT     B2u     4B2u    57
 44      0.171     AVIRT     B2u     5B2u    58
 45      0.256     AVIRT     B2u     6B2u    59
 46      0.404     AVIRT     B2u     7B2u    60
 47      0.462     AVIRT     B2u     8B2u    61
 48      0.966     AVIRT     B2u     9B2u    62
 49      1.144     AVIRT     B2u    10B2u    63
 50      1.269     AVIRT     B2u    11B2u    64
 51      1.499     AVIRT     B2u    12B2u    65
 52      2.316     AVIRT     B2u    13B2u    66
 53      2.762     AVIRT     B2u    14B2u    67
 54      3.005     AVIRT     B2u    15B2u    68
 55      0.085     AVIRT     B3u     4B3u    69
 56      0.171     AVIRT     B3u     5B3u    70
 57      0.256     AVIRT     B3u     6B3u    71
 58      0.404     AVIRT     B3u     7B3u    72
 59      0.462     AVIRT     B3u     8B3u    73
 60      0.966     AVIRT     B3u     9B3u    74
 61      1.144     AVIRT     B3u    10B3u    75
 62      1.269     AVIRT     B3u    11B3u    76
 63      1.499     AVIRT     B3u    12B3u    77
 64      2.316     AVIRT     B3u    13B3u    78
 65      2.762     AVIRT     B3u    14B3u    79
 66      3.005     AVIRT     B3u    15B3u    80

EOM_SF_STATES = 2 2 0 0 0 0 0 0
blck_tnsr_buffsz = 4608
ccjobtype = sp
ccman2 = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
do_efp = 0
do_ri = 0
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
eomcorr = sdt
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
print_lvl = 1
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
refcorr = ccsd
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
test_mode = 0
threads = 1
tmp_maxbuffsz = 200
unrestricted = 1

MOLECULAR PARAMETERS: 
ORB SYMM INFO:
     POINT GROUP=D2h               NIRREPS   =  8
     MOL ORB= 80

     IRREPS =   Ag   B1g  B2g  B3g  Au   B1u  B2u  B3u 
     ORBSPI =   22    8    5    5    2    8   15   15 
     DOCC   =    3    1    0    0    0    1    2    2 
     SOCC   =    0    0    1    1    0    0    0    0 

     FDOCC  =    2    0    0    0    0    0    1    1 
     RDOCC  =    0    0    0    0    0    0    0    0 
     AAOCC  =    3    1    1    1    0    1    2    2 
     BAOCC  =    3    1    0    0    0    1    2    2 
     AAVIRT =   17    7    4    4    2    7   12   12 
     BAVIRT =   17    7    5    5    2    7   12   12 
     RUOCC  =    0    0    0    0    0    0    0    0 
     FUOCC  =    0    0    0    0    0    0    0    0 

     IRREP MULT TABLE:
       0   1   2   3   4   5   6   7 
       1   0   3   2   5   4   7   6 
       2   3   0   1   6   7   4   5 
       3   2   1   0   7   6   5   4 
       4   5   6   7   0   1   2   3 
       5   4   7   6   1   0   3   2 
       6   7   4   5   2   3   0   1 
       7   6   5   4   3   2   1   0 

     ORBSYM ALPHA= Ag   B3u  B2u  Ag   Ag   Ag   Ag   B1g  B2g  B3g  
                   B1u  B2u  B2u  B3u  B3u  Ag   Ag   Ag   Ag   Ag   
                   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   
                   Ag   Ag   B1g  B1g  B1g  B1g  B1g  B1g  B1g  B2g  
                   B2g  B2g  B2g  B3g  B3g  B3g  B3g  Au   Au   B1u  
                   B1u  B1u  B1u  B1u  B1u  B1u  B2u  B2u  B2u  B2u  
                   B2u  B2u  B2u  B2u  B2u  B2u  B2u  B2u  B3u  B3u  
                   B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  
     ORBSYM BETA = Ag   B3u  B2u  Ag   Ag   Ag   Ag   B1g  B1u  B2u  
                   B2u  B3u  B3u  Ag   Ag   Ag   Ag   Ag   Ag   Ag   
                   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   Ag   
                   B1g  B1g  B1g  B1g  B1g  B1g  B1g  B2g  B2g  B2g  
                   B2g  B2g  B3g  B3g  B3g  B3g  B3g  Au   Au   B1u  
                   B1u  B1u  B1u  B1u  B1u  B1u  B2u  B2u  B2u  B2u  
                   B2u  B2u  B2u  B2u  B2u  B2u  B2u  B2u  B3u  B3u  
                   B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  B3u  


   BASIS ORBS   =      80      MOL ORBS     =      80
   NAUXBASIS    =       0
   FROZEN OCC   =       4      FROZEN VIR   =       0
   CORR ORBS    =      76      CORR SP ORBS =     152
   NUM ALP ELEC =      15      NUM BET ELEC =      13
   NUM ALP EXPL =      11      NUM BET EXPL =       9
   NUM SO OCC   =      20      NUM SO VIR   =     132
   NUM RESTR DOCC=      0      NUM RESTR DVIRT=     0
   ORBS PER BLCK =     16      RESTRICTED_REF =    0

BLOCKING PARAMETERS: 
   NUM ROCC BLOCKS =     0      NUM AOCC  BLOCKS=     7
   NUM AVIRT BLOCKS=     9      NUM RVIRT BLOCKS=     0

   ORBITALS/BLOCK =   3   1   1   1   1   2   2   3   1   1   2   2   0   0   9   8   7   4   4   2   7  12  12   9   8   7   5   5   2   7  12  12 

BIRREP = Ag   B1g  B2g  B3g  B1u  B2u  B3u  Ag   B1g  B1u  B2u  B3u  Ag   Ag   Ag   Ag   B1g  B2g  B3g  Au   B1u  B2u  B3u  Ag   Ag   B1g  B2g  B3g  Au   B1u  B2u  B3u  
 
EHF =  -153.656377661 EMP2 =  -154.136029112

Beginning CC iterations
Itr|Var|D|Energy         |Delta_E|Delta_t|Comments
  1| CC|-| -154.150590674|1.5E-02|1.4E-01|
  2| CC|-| -154.164369262|1.4E-02|5.5E-02|
  3| CC|-| -154.166579135|2.2E-03|2.5E-02|
  4| CC|+| -154.168621622|2.0E-03|9.6E-03|
  5| CC|+| -154.169021153|4.0E-04|2.8E-03|
  6| CC|+| -154.169024391|3.2E-06|6.4E-04|
  7| CC|+| -154.169022752|1.6E-06|2.3E-04|
  8| CC|+| -154.169023959|1.2E-06|6.2E-05|
  9| CC|+| -154.169024185|2.3E-07|2.2E-05|
 10| CC|+| -154.169024353|1.7E-07|8.1E-06|
 11| CC|+| -154.169024400|4.7E-08|2.2E-06|
 12| CC|+| -154.169024420|1.9E-08|7.5E-07|
 13| CC|+| -154.169024412|7.8E-09|3.0E-07|
 14| CC|+| -154.169024408|3.7E-09|1.1E-07|
 15| CC|+| -154.169024406|2.5E-09|4.0E-08|
 16| CC|+| -154.169024405|7.7E-10|1.6E-08|
 17| CC|+| -154.169024405|2.0E-10|4.8E-09|
 CC calculation converged,    17 iterations


Largest T amplitudes
Largest singles amplitudes:
       Value                   i            ->    a
       0.0361                  4( B1u ) B   ->   39( B1u ) B  
      -0.0284                  4( B1u ) B   ->   36( B1u ) B  
      -0.0184                  5( B3g ) A   ->   29( B3g ) A  
       0.0184                  4( B2g ) A   ->   25( B2g ) A  
       0.0130                  4( B1u ) B   ->   41( B1u ) B  

Largest doubles amplitudes:
       Value      i             j           ->   a             b
      0.0650      5( B3g ) A,   4( B1u ) B  ->  35( B1u ) A,  29( B3g ) B 
      0.0650      4( B2g ) A,   4( B1u ) B  ->  35( B1u ) A,  24( B2g ) B 
     -0.0627      5( B3g ) A,   4( B1u ) B  ->  36( B1u ) A,  29( B3g ) B 
     -0.0627      4( B2g ) A,   4( B1u ) B  ->  36( B1u ) A,  24( B2g ) B 
      0.0460      5( B3g ) A,   4( B1u ) B  ->  35( B1u ) A,  30( B3g ) B 

EHF                    =  -153.656377661
EMP2                   =  -154.136029112
Correlation Energy     =    -0.512646744
CCSD Total Energy      =  -154.169024405


 CCSD or (V)OO-CCD job:  CPU 26.02 s  wall 89.19 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State   1:   5 -> 94    (  0.4430)
State   2:   4 -> 89    (  0.4430)

2 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag   IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    2         MAX VECTORS =   60    MAXITER =   30
CONVERGENCE =1.0E-06  THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST     0 ITERATIONS   INCORE_AMPL=0

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    2         MAX VECTORS =   60    MAXITER =   30
CONVERGENCE =1.0E-06  THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST     0 ITERATIONS   INCORE_AMPL=0

Itr|ConvR|ResNormR|NVecs|Comments
  0|  0  |1.6E-01 |  2  |
  1|  0  |3.6E-02 |  4  |
  2|  0  |8.8E-03 |  6  |
  3|  0  |1.7E-03 |  8  |
  4|  0  |3.3E-04 | 10  |
  5|  0  |8.8E-05 | 12  |
  6|  0  |2.0E-05 | 14  |
  7|  0  |3.5E-06 | 16  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   1 is too small: 2.79E-07; ||Res||=2.37E-06

  8|  2  |5.8E-07 | 18  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,     8 ITERATIONS
Excitation energies, hartree
                0
    0   -0.016398
    1   -0.009311

  2 lowest LOWSPIN roots of symmetry Ag  :
Root 1 Conv-d yes Tot Ene= -154.185422449 hartree (Ex Ene -0.4462 eV), U0^2=0.000000, U1^2=0.943055, U2^2=0.052171 ||Res||=7.9E-07
Right U1:
       Value                   i            ->    a
       0.5921                  5( B3g ) A   ->   29( B3g ) B  
       0.5921                  4( B2g ) A   ->   24( B2g ) B  
       0.3249                  5( B3g ) A   ->   30( B3g ) B  
       0.3249                  4( B2g ) A   ->   25( B2g ) B  

Root 2 Conv-d yes Tot Ene= -154.178335104 hartree (Ex Ene -0.2534 eV), U0^2=0.000000, U1^2=0.923924, U2^2=0.072637 ||Res||=3.8E-07
Right U1:
       Value                   i            ->    a
      -0.5943                  5( B3g ) A   ->   29( B3g ) B  
       0.5943                  4( B2g ) A   ->   24( B2g ) B  
      -0.3207                  5( B3g ) A   ->   30( B3g ) B  
       0.3207                  4( B2g ) A   ->   25( B2g ) B  

Singles guess formation using Slater determinants:
State   1:   5 -> 89    (  0.4430)
State   2:   4 -> 94    (  0.4430)

2 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    2         MAX VECTORS =   60    MAXITER =   30
CONVERGENCE =1.0E-06  THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST     0 ITERATIONS   INCORE_AMPL=0

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    2         MAX VECTORS =   60    MAXITER =   30
CONVERGENCE =1.0E-06  THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST     0 ITERATIONS   INCORE_AMPL=0

Itr|ConvR|ResNormR|NVecs|Comments
  0|  0  |1.8E-01 |  2  |
  1|  0  |4.2E-02 |  4  |
  2|  0  |1.2E-02 |  6  |
  3|  0  |2.8E-03 |  8  |
  4|  0  |5.5E-04 | 10  |
  5|  0  |1.4E-04 | 12  |
  6|  0  |3.2E-05 | 14  |
  7|  0  |7.6E-06 | 16  |
  8|  0  |1.6E-06 | 18  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 1.60E-07; ||Res||=1.34E-06
NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   1 is too small: 2.62E-07; ||Res||=1.88E-06

  9|  2  |3.6E-07 | 20  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,     9 ITERATIONS
Excitation energies, hartree
                0
    0    0.038934
    1    0.059553

  2 lowest LOWSPIN roots of symmetry B1g :
Root 1 Conv-d yes Tot Ene= -154.130090605 hartree (Ex Ene 1.0594 eV), U0^2=0.000000, U1^2=0.853914, U2^2=0.136765 ||Res||=2.5E-07
Right U1:
       Value                   i            ->    a
      -0.5877                  5( B3g ) A   ->   24( B2g ) B  
      -0.5877                  4( B2g ) A   ->   29( B3g ) B  
      -0.2805                  5( B3g ) A   ->   25( B2g ) B  
      -0.2805                  4( B2g ) A   ->   30( B3g ) B  

Root 2 Conv-d yes Tot Ene= -154.109471496 hartree (Ex Ene 1.6205 eV), U0^2=0.000000, U1^2=0.919023, U2^2=0.075910 ||Res||=4.6E-07
Right U1:
       Value                   i            ->    a
       0.6169                  5( B3g ) A   ->   24( B2g ) B  
      -0.6169                  4( B2g ) A   ->   29( B3g ) B  
       0.2765                  5( B3g ) A   ->   25( B2g ) B  
      -0.2765                  4( B2g ) A   ->   30( B3g ) B  



 EOM(2,3)  CPU 17674.85 s  wall 120662.33 s


 CCMAN JOB: ALL  CPU 17700.97 s  wall 120751.65 s
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Unrestricted
 -- Occupied --                  
-11.252 -11.251 -11.251 -11.250  -1.197  -0.719  -0.709  -0.554
  1 Ag    1 B3u   1 B2u   2 Ag    3 Ag    4 Ag    5 Ag    1 B1g                
 -0.290  -0.290  -0.566  -0.899  -0.520  -0.899  -0.520
  1 B2g   1 B3g   1 B1u   2 B2u   3 B2u   2 B3u   3 B3u                        
 -- Virtual --                   
  0.086   0.102   0.173   0.289   0.347   0.396   0.796   0.881
  6 Ag    7 Ag    8 Ag    9 Ag   10 Ag   11 Ag   12 Ag   13 Ag                 
  1.025   1.154   1.237   1.492   1.887   1.906   2.277   2.985
 14 Ag   15 Ag   16 Ag   17 Ag   18 Ag   19 Ag   20 Ag   21 Ag                 
  3.415   0.140   0.220   0.524   0.783   1.089   2.160   3.288
 22 Ag    2 B1g   3 B1g   4 B1g   5 B1g   6 B1g   7 B1g   8 B1g                
  0.162   0.910   1.787   2.477   0.162   0.910   1.787   2.477
  2 B2g   3 B2g   4 B2g   5 B2g   2 B3g   3 B3g   4 B3g   5 B3g                
  1.553   2.618   0.128   0.139   0.245   0.897   0.967   1.544
  1 Au    2 Au    2 B1u   3 B1u   4 B1u   5 B1u   6 B1u   7 B1u                
  2.726   0.083   0.170   0.248   0.378   0.454   0.951   1.129
  8 B1u   4 B2u   5 B2u   6 B2u   7 B2u   8 B2u   9 B2u  10 B2u                
  1.252   1.487   2.286   2.750   2.987   0.083   0.170   0.248
 11 B2u  12 B2u  13 B2u  14 B2u  15 B2u   4 B3u   5 B3u   6 B3u                
  0.378   0.454   0.951   1.129   1.252   1.487   2.286   2.750
  7 B3u   8 B3u   9 B3u  10 B3u  11 B3u  12 B3u  13 B3u  14 B3u                
  2.987
 15 B3u                                                                        
 
 Beta MOs, Unrestricted
 -- Occupied --                  
-11.241 -11.240 -11.240 -11.239  -1.148  -0.696  -0.692  -0.536
  1 Ag    1 B3u   1 B2u   2 Ag    3 Ag    4 Ag    5 Ag    1 B1g                
 -0.380  -0.846  -0.509  -0.846  -0.509
  1 B1u   2 B2u   3 B2u   2 B3u   3 B3u                                        
 -- Virtual --                   
  0.088   0.103   0.180   0.293   0.352   0.414   0.835   0.887
  6 Ag    7 Ag    8 Ag    9 Ag   10 Ag   11 Ag   12 Ag   13 Ag                 
  1.044   1.167   1.245   1.500   1.903   1.913   2.326   3.018
 14 Ag   15 Ag   16 Ag   17 Ag   18 Ag   19 Ag   20 Ag   21 Ag                 
  3.423   0.141   0.220   0.535   0.791   1.097   2.169   3.295
 22 Ag    2 B1g   3 B1g   4 B1g   5 B1g   6 B1g   7 B1g   8 B1g                
  0.076   0.205   0.977   1.844   2.522   0.076   0.205   0.977
  1 B2g   2 B2g   3 B2g   4 B2g   5 B2g   1 B3g   2 B3g   3 B3g                
  1.844   2.522   1.625   2.662   0.138   0.174   0.380   0.954
  4 B3g   5 B3g   1 Au    2 Au    2 B1u   3 B1u   4 B1u   5 B1u                
  1.033   1.600   2.767   0.085   0.171   0.256   0.404   0.462
  6 B1u   7 B1u   8 B1u   4 B2u   5 B2u   6 B2u   7 B2u   8 B2u                
  0.966   1.144   1.269   1.499   2.316   2.762   3.005   0.085
  9 B2u  10 B2u  11 B2u  12 B2u  13 B2u  14 B2u  15 B2u   4 B3u                
  0.171   0.256   0.404   0.462   0.966   1.144   1.269   1.499
  5 B3u   6 B3u   7 B3u   8 B3u   9 B3u  10 B3u  11 B3u  12 B3u                
  2.316   2.762   3.005
 13 B3u  14 B3u  15 B3u                                                        
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)    Spin (a.u.)
  --------------------------------------------------------
      1 C                    -0.242093       0.550633
      2 C                    -0.242093       0.550633
      3 C                    -0.242093       0.550633
      4 C                    -0.242093       0.550633
      5 H                     0.242093      -0.050633
      6 H                     0.242093      -0.050633
      7 H                     0.242093      -0.050633
      8 H                     0.242093      -0.050633
  --------------------------------------------------------
  Sum of atomic charges =     0.000000
  Sum of spin   charges =     2.000000

 -----------------------------------------------------------------
                    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     -21.8160     XY       0.0000     YY     -21.8160
        XZ       0.0000     YZ       0.0000     ZZ     -28.0295
    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    -109.5969   XXXY       0.0000   XXYY     -45.6336
      XYYY       0.0000   YYYY    -109.5969   XXXZ       0.0000
      XXYZ       0.0000   XYYZ      -0.0000   YYYZ       0.0000
      XXZZ     -31.5652   XYZZ       0.0000   YYZZ     -31.5652
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -37.5868
 -----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SatMar2717:18:592021SatMar2717:18:592021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@

 Total job time:  120753.44s(wall), 17702.31s(cpu) 
 Sat Mar 27 17:18:59 2021

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


