
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_33283.0 /mnt/beegfs/tmpdir/qchem33283/ 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_33283.0 /mnt/beegfs/tmpdir/qchem33283/
                  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 Thu Jan 28 17:33:39 2021  

Host: 
0

     Scratch files written to /mnt/beegfs/tmpdir/qchem33283//
 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            -0.78248546      -0.67208001       0.00000000
C             0.78248546      -0.67208001       0.00000000
C            -0.78248546       0.67208001       0.00000000
C             0.78248546       0.67208001       0.00000000
H            -1.54227765      -1.43404123      -0.00000000
H             1.54227765      -1.43404123       0.00000000
H            -1.54227765       1.43404123       0.00000000
H             1.54227765       1.43404123      -0.00000000
$end

$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.7824854600     0.6720800100    -0.0000000000
    2      C      -0.7824854600     0.6720800100     0.0000000000
    3      C       0.7824854600    -0.6720800100    -0.0000000000
    4      C      -0.7824854600    -0.6720800100     0.0000000000
    5      H       1.5422776500     1.4340412300    -0.0000000000
    6      H      -1.5422776500     1.4340412300     0.0000000000
    7      H       1.5422776500    -1.4340412300    -0.0000000000
    8      H      -1.5422776500    -1.4340412300     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 D2h   NOp =  8
 Largest Abelian Subgroup              D2h   NOp =  8
 Nuclear Repulsion Energy =          98.83857161 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)  1.564971
   C (  3)  1.344160  2.062983
   C (  4)  2.062983  1.344160  1.564971
   H (  5)  1.076043  2.446448  2.238980  3.136920
   H (  6)  2.446448  1.076043  3.136920  2.238980  3.084555
   H (  7)  2.238980  3.136920  1.076043  2.446448  2.868082  4.211933
   H (  8)  3.136920  2.238980  2.446448  1.076043  4.211933  2.868082
             H (  7)
   H (  8)  3.084555
 
 A cutoff of  1.0D-14 yielded    406 shell pairs
 There are      3352 function pairs (      3702 Cartesian)
 Smallest overlap matrix eigenvalue = 2.41E-05

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

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000022 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    -155.0598004125      4.24e-02  
    2    -153.5721137862      2.95e-03  
    3    -153.6143304815      7.64e-04  
    4    -153.6178219350      1.27e-04  
    5    -153.6179419896      6.30e-05  
    6    -153.6179732664      2.95e-05  
    7    -153.6179831395      9.71e-06  
    8    -153.6179843428      1.88e-06  
    9    -153.6179843880      4.04e-07  
   10    -153.6179843899      1.05e-07  
   11    -153.6179843901      2.38e-08  
   12    -153.6179843901      3.09e-09  
   13    -153.6179843902      5.70e-10  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 0.92s  wall 1.00s 
<S^2> =          2.015991460
 SCF   energy in the final basis set =     -153.6179843902
 Total energy in the final basis set =     -153.6179843902

******************************************************
*                    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 --                  
-11.257 -11.257 -11.256 -11.255  -1.193  -0.951  -0.856  -0.721
  1 Ag    1 B3u   1 B2u   1 B1g   2 Ag    2 B3u   2 B2u   2 B1g                
 -0.709  -0.568  -0.565  -0.552  -0.467  -0.343  -0.241
  3 Ag    3 B3u   1 B1u   4 Ag    3 B2u   1 B2g   1 B3g                        
 -- Virtual --                   
  0.082   0.084   0.086   0.101   0.128   0.137   0.139   0.157
  4 B3u   4 B2u   5 Ag    3 B1g   2 B1u   1 Au    6 Ag    2 B2g                
  0.165   0.168   0.172   0.173   0.219   0.243   0.247   0.249
  5 B3u   2 B3g   5 B2u   7 Ag    4 B1g   2 Au    6 B3u   6 B2u                
  0.288   0.318   0.346   0.385   0.405   0.423   0.494   0.516
  5 B1g   7 B3u   8 Ag    6 B1g   7 B2u   8 B3u   8 B2u   7 B1g                
  0.767   0.783   0.887   0.889   0.892   0.893   0.925   0.966
  9 Ag    8 B1g   3 B1u  10 Ag    3 B2g   9 B3u   3 B3g   3 Au                 
  1.009   1.045   1.084   1.095   1.158   1.180   1.223   1.247
  9 B2u  11 Ag   10 B3u   9 B1g  10 B1g  10 B2u  11 B3u  12 Ag                 
  1.285   1.430   1.492   1.526   1.535   1.601   1.765   1.830
 11 B2u  12 B3u  11 B1g   4 B1u  12 B2u   5 B1u   4 B2g   4 B3g                
  1.878   1.900   2.033   2.194   2.313   2.321   2.380   2.562
 12 B1g  13 Ag   14 Ag   13 B2u   5 B2g  13 B3u  15 Ag    4 Au                 
  2.611   2.711   2.753   2.816   2.886   2.967   3.079   3.300
  5 B3g  14 B3u   5 Au   14 B2u  15 B3u  13 B1g  15 B2u  14 B1g                
  3.393
 15 B1g                                                                        
 
 Beta MOs, Unrestricted
 -- Occupied --                  
-11.246 -11.245 -11.245 -11.244  -1.144  -0.894  -0.807  -0.696
  1 Ag    1 B3u   1 B2u   1 B1g   2 Ag    2 B3u   2 B2u   3 Ag                 
 -0.694  -0.558  -0.535  -0.455  -0.378
  2 B1g   3 B3u   4 Ag    3 B2u   1 B1u                                        
 -- Virtual --                   
  0.047   0.083   0.086   0.088   0.095   0.103   0.139   0.141
  1 B2g   4 B3u   4 B2u   5 Ag    1 B3g   3 B1g   2 B1u   6 Ag                 
  0.167   0.173   0.173   0.181   0.187   0.219   0.225   0.254
  5 B3u   5 B2u   1 Au    7 Ag    2 B2g   4 B1g   2 B3g   6 B3u                
  0.259   0.293   0.347   0.351   0.376   0.403   0.425   0.429
  6 B2u   5 B1g   7 B3u   8 Ag    2 Au    6 B1g   7 B2u   8 B3u                
  0.506   0.527   0.774   0.819   0.895   0.904   0.945   0.955
  8 B2u   7 B1g   9 Ag    8 B1g  10 Ag    9 B3u   3 B1u   3 B2g                
  0.995   1.027   1.032   1.063   1.103   1.103   1.172   1.190
  3 B3g   9 B2u   3 Au   11 Ag   10 B3u   9 B1g  10 B1g  10 B2u                
  1.238   1.255   1.304   1.444   1.500   1.546   1.582   1.670
 11 B3u  12 Ag   11 B2u  12 B3u  11 B1g  12 B2u   4 B1u   5 B1u                
  1.825   1.884   1.894   1.913   2.050   2.230   2.342   2.360
  4 B2g   4 B3g  12 B1g  13 Ag   14 Ag   13 B2u  13 B3u   5 B2g                
  2.416   2.605   2.655   2.729   2.794   2.825   2.905   3.000
 15 Ag    4 Au    5 B3g  14 B3u   5 Au   14 B2u  15 B3u  13 B1g                
  3.096   3.308   3.402
 15 B2u  14 B1g  15 B1g                                                        
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    -11.257     FCORE     Ag      1Ag     1
 NA    -11.257     FCORE     B3u     1B3u    2
 NA    -11.256     FCORE     B2u     1B2u    3
 NA    -11.255     FCORE     B1g     1B1g    4
  0     -1.193     AOCC      Ag      2Ag     5
  1     -0.709     AOCC      Ag      3Ag     6
  2     -0.552     AOCC      Ag      4Ag     7
  3     -0.721     AOCC      B1g     2B1g    8
  4     -0.343     AOCC      B2g     1B2g    9
  5     -0.241     AOCC      B3g     1B3g    10
  6     -0.565     AOCC      B1u     1B1u    11
  7     -0.856     AOCC      B2u     2B2u    12
  8     -0.467     AOCC      B2u     3B2u    13
  9     -0.951     AOCC      B3u     2B3u    14
 10     -0.568     AOCC      B3u     3B3u    15

  0      0.086     AVIRT     Ag      5Ag     16
  1      0.139     AVIRT     Ag      6Ag     17
  2      0.173     AVIRT     Ag      7Ag     18
  3      0.346     AVIRT     Ag      8Ag     19
  4      0.767     AVIRT     Ag      9Ag     20
  5      0.889     AVIRT     Ag     10Ag     21
  6      1.045     AVIRT     Ag     11Ag     22
  7      1.247     AVIRT     Ag     12Ag     23
  8      1.900     AVIRT     Ag     13Ag     24
  9      2.033     AVIRT     Ag     14Ag     25
 10      2.380     AVIRT     Ag     15Ag     26
 11      0.101     AVIRT     B1g     3B1g    27
 12      0.219     AVIRT     B1g     4B1g    28
 13      0.288     AVIRT     B1g     5B1g    29
 14      0.385     AVIRT     B1g     6B1g    30
 15      0.516     AVIRT     B1g     7B1g    31
 16      0.783     AVIRT     B1g     8B1g    32
 17      1.095     AVIRT     B1g     9B1g    33
 18      1.158     AVIRT     B1g    10B1g    34
 19      1.492     AVIRT     B1g    11B1g    35
 20      1.878     AVIRT     B1g    12B1g    36
 21      2.967     AVIRT     B1g    13B1g    37
 22      3.300     AVIRT     B1g    14B1g    38
 23      3.393     AVIRT     B1g    15B1g    39
 24      0.157     AVIRT     B2g     2B2g    40
 25      0.892     AVIRT     B2g     3B2g    41
 26      1.765     AVIRT     B2g     4B2g    42
 27      2.313     AVIRT     B2g     5B2g    43
 28      0.168     AVIRT     B3g     2B3g    44
 29      0.925     AVIRT     B3g     3B3g    45
 30      1.830     AVIRT     B3g     4B3g    46
 31      2.611     AVIRT     B3g     5B3g    47
 32      0.137     AVIRT     Au      1Au     48
 33      0.243     AVIRT     Au      2Au     49
 34      0.966     AVIRT     Au      3Au     50
 35      2.562     AVIRT     Au      4Au     51
 36      2.753     AVIRT     Au      5Au     52
 37      0.128     AVIRT     B1u     2B1u    53
 38      0.887     AVIRT     B1u     3B1u    54
 39      1.526     AVIRT     B1u     4B1u    55
 40      1.601     AVIRT     B1u     5B1u    56
 41      0.084     AVIRT     B2u     4B2u    57
 42      0.172     AVIRT     B2u     5B2u    58
 43      0.249     AVIRT     B2u     6B2u    59
 44      0.405     AVIRT     B2u     7B2u    60
 45      0.494     AVIRT     B2u     8B2u    61
 46      1.009     AVIRT     B2u     9B2u    62
 47      1.180     AVIRT     B2u    10B2u    63
 48      1.285     AVIRT     B2u    11B2u    64
 49      1.535     AVIRT     B2u    12B2u    65
 50      2.194     AVIRT     B2u    13B2u    66
 51      2.816     AVIRT     B2u    14B2u    67
 52      3.079     AVIRT     B2u    15B2u    68
 53      0.082     AVIRT     B3u     4B3u    69
 54      0.165     AVIRT     B3u     5B3u    70
 55      0.247     AVIRT     B3u     6B3u    71
 56      0.318     AVIRT     B3u     7B3u    72
 57      0.423     AVIRT     B3u     8B3u    73
 58      0.893     AVIRT     B3u     9B3u    74
 59      1.084     AVIRT     B3u    10B3u    75
 60      1.223     AVIRT     B3u    11B3u    76
 61      1.430     AVIRT     B3u    12B3u    77
 62      2.321     AVIRT     B3u    13B3u    78
 63      2.711     AVIRT     B3u    14B3u    79
 64      2.886     AVIRT     B3u    15B3u    80

Beta orbitals:
Number  Energy    Type    Symmetry     ANLMAN number Total number:
 NA    -11.246     FCORE     Ag      1Ag     1
 NA    -11.245     FCORE     B3u     1B3u    2
 NA    -11.245     FCORE     B2u     1B2u    3
 NA    -11.244     FCORE     B1g     1B1g    4
  0     -1.144     AOCC      Ag      2Ag     5
  1     -0.696     AOCC      Ag      3Ag     6
  2     -0.535     AOCC      Ag      4Ag     7
  3     -0.694     AOCC      B1g     2B1g    8
  4     -0.378     AOCC      B1u     1B1u    9
  5     -0.807     AOCC      B2u     2B2u    10
  6     -0.455     AOCC      B2u     3B2u    11
  7     -0.894     AOCC      B3u     2B3u    12
  8     -0.558     AOCC      B3u     3B3u    13

  0      0.088     AVIRT     Ag      5Ag     14
  1      0.141     AVIRT     Ag      6Ag     15
  2      0.181     AVIRT     Ag      7Ag     16
  3      0.351     AVIRT     Ag      8Ag     17
  4      0.774     AVIRT     Ag      9Ag     18
  5      0.895     AVIRT     Ag     10Ag     19
  6      1.063     AVIRT     Ag     11Ag     20
  7      1.255     AVIRT     Ag     12Ag     21
  8      1.913     AVIRT     Ag     13Ag     22
  9      2.050     AVIRT     Ag     14Ag     23
 10      2.416     AVIRT     Ag     15Ag     24
 11      0.103     AVIRT     B1g     3B1g    25
 12      0.219     AVIRT     B1g     4B1g    26
 13      0.293     AVIRT     B1g     5B1g    27
 14      0.403     AVIRT     B1g     6B1g    28
 15      0.527     AVIRT     B1g     7B1g    29
 16      0.819     AVIRT     B1g     8B1g    30
 17      1.103     AVIRT     B1g     9B1g    31
 18      1.172     AVIRT     B1g    10B1g    32
 19      1.500     AVIRT     B1g    11B1g    33
 20      1.894     AVIRT     B1g    12B1g    34
 21      3.000     AVIRT     B1g    13B1g    35
 22      3.308     AVIRT     B1g    14B1g    36
 23      3.402     AVIRT     B1g    15B1g    37
 24      0.047     AVIRT     B2g     1B2g    38
 25      0.187     AVIRT     B2g     2B2g    39
 26      0.955     AVIRT     B2g     3B2g    40
 27      1.825     AVIRT     B2g     4B2g    41
 28      2.360     AVIRT     B2g     5B2g    42
 29      0.095     AVIRT     B3g     1B3g    43
 30      0.225     AVIRT     B3g     2B3g    44
 31      0.995     AVIRT     B3g     3B3g    45
 32      1.884     AVIRT     B3g     4B3g    46
 33      2.655     AVIRT     B3g     5B3g    47
 34      0.173     AVIRT     Au      1Au     48
 35      0.376     AVIRT     Au      2Au     49
 36      1.032     AVIRT     Au      3Au     50
 37      2.605     AVIRT     Au      4Au     51
 38      2.794     AVIRT     Au      5Au     52
 39      0.139     AVIRT     B1u     2B1u    53
 40      0.945     AVIRT     B1u     3B1u    54
 41      1.582     AVIRT     B1u     4B1u    55
 42      1.670     AVIRT     B1u     5B1u    56
 43      0.086     AVIRT     B2u     4B2u    57
 44      0.173     AVIRT     B2u     5B2u    58
 45      0.259     AVIRT     B2u     6B2u    59
 46      0.425     AVIRT     B2u     7B2u    60
 47      0.506     AVIRT     B2u     8B2u    61
 48      1.027     AVIRT     B2u     9B2u    62
 49      1.190     AVIRT     B2u    10B2u    63
 50      1.304     AVIRT     B2u    11B2u    64
 51      1.546     AVIRT     B2u    12B2u    65
 52      2.230     AVIRT     B2u    13B2u    66
 53      2.825     AVIRT     B2u    14B2u    67
 54      3.096     AVIRT     B2u    15B2u    68
 55      0.083     AVIRT     B3u     4B3u    69
 56      0.167     AVIRT     B3u     5B3u    70
 57      0.254     AVIRT     B3u     6B3u    71
 58      0.347     AVIRT     B3u     7B3u    72
 59      0.429     AVIRT     B3u     8B3u    73
 60      0.904     AVIRT     B3u     9B3u    74
 61      1.103     AVIRT     B3u    10B3u    75
 62      1.238     AVIRT     B3u    11B3u    76
 63      1.444     AVIRT     B3u    12B3u    77
 64      2.342     AVIRT     B3u    13B3u    78
 65      2.729     AVIRT     B3u    14B3u    79
 66      2.905     AVIRT     B3u    15B3u    80

EOM_SF_STATES = 2 2 1 1 1 1 1 1
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 =   15   15    5    5    5    5   15   15 
     DOCC   =    3    1    0    0    0    1    2    2 
     SOCC   =    0    0    1    1    0    0    0    0 

     FDOCC  =    1    1    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 =   11   13    4    4    5    4   12   12 
     BAVIRT =   11   13    5    5    5    4   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  B1g  Ag   Ag   Ag   B1g  B2g  B3g  
                   B1u  B2u  B2u  B3u  B3u  Ag   Ag   Ag   Ag   Ag   
                   Ag   Ag   Ag   Ag   Ag   Ag   B1g  B1g  B1g  B1g  
                   B1g  B1g  B1g  B1g  B1g  B1g  B1g  B1g  B1g  B2g  
                   B2g  B2g  B2g  B3g  B3g  B3g  B3g  Au   Au   Au   
                   Au   Au   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  B1g  Ag   Ag   Ag   B1g  B1u  B2u  
                   B2u  B3u  B3u  Ag   Ag   Ag   Ag   Ag   Ag   Ag   
                   Ag   Ag   Ag   Ag   B1g  B1g  B1g  B1g  B1g  B1g  
                   B1g  B1g  B1g  B1g  B1g  B1g  B1g  B2g  B2g  B2g  
                   B2g  B2g  B3g  B3g  B3g  B3g  B3g  Au   Au   Au   
                   Au   Au   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=     8      NUM RVIRT BLOCKS=     0

   ORBITALS/BLOCK =   3   1   1   1   1   2   2   3   1   1   2   2   0   0  11  13   4   4   5   4  12  12  11  13   5   5   5   4  12  12 

BIRREP = Ag   B1g  B2g  B3g  B1u  B2u  B3u  Ag   B1g  B1u  B2u  B3u  Ag   Ag   Ag   B1g  B2g  B3g  Au   B1u  B2u  B3u  Ag   B1g  B2g  B3g  Au   B1u  B2u  B3u  
 
EHF =  -153.617984388 EMP2 =  -154.101641633

Beginning CC iterations
Itr|Var|D|Energy         |Delta_E|Delta_t|Comments
  1| CC|-| -154.114188953|1.3E-02|1.5E-01|
  2| CC|-| -154.128998340|1.5E-02|5.9E-02|
  3| CC|-| -154.131052447|2.1E-03|2.7E-02|
  4| CC|+| -154.133187211|2.1E-03|1.2E-02|
  5| CC|+| -154.133717173|5.3E-04|3.4E-03|
  6| CC|+| -154.133726412|9.2E-06|8.8E-04|
  7| CC|+| -154.133725724|6.9E-07|3.5E-04|
  8| CC|+| -154.133727897|2.2E-06|1.0E-04|
  9| CC|+| -154.133728253|3.6E-07|3.5E-05|
 10| CC|+| -154.133728563|3.1E-07|1.3E-05|
 11| CC|+| -154.133728618|5.6E-08|3.6E-06|
 12| CC|+| -154.133728649|3.1E-08|1.1E-06|
 13| CC|+| -154.133728634|1.5E-08|4.7E-07|
 14| CC|+| -154.133728628|5.4E-09|1.8E-07|
 15| CC|+| -154.133728624|4.1E-09|6.6E-08|
 16| CC|+| -154.133728623|1.0E-09|2.8E-08|
 17| CC|+| -154.133728623|2.2E-10|9.5E-09|
 CC calculation converged,    17 iterations


Largest T amplitudes
Largest singles amplitudes:
       Value                   i            ->    a
       0.0375                  4( B1u ) B   ->   40( B1u ) B  
      -0.0300                  4( B1u ) B   ->   39( B1u ) B  
      -0.0239                  5( B3g ) A   ->   29( B3g ) A  
      -0.0141                  4( B2g ) A   ->   25( B2g ) A  
      -0.0107                  1( Ag  ) B   ->    3( Ag  ) B  

Largest doubles amplitudes:
       Value      i             j           ->   a             b
     -0.0868      5( B3g ) A,   4( B1u ) B  ->  32( Au  ) A,  24( B2g ) B 
      0.0789      5( B3g ) A,   4( B1u ) B  ->  33( Au  ) A,  24( B2g ) B 
     -0.0507      4( B2g ) A,   4( B1u ) B  ->  32( Au  ) A,  29( B3g ) B 
     -0.0482      4( B2g ) A,   4( B1u ) B  ->  32( Au  ) A,  30( B3g ) B 
      0.0480      4( B2g ) A,   4( B1u ) B  ->  33( Au  ) A,  29( B3g ) B 

EHF                    =  -153.617984388
EMP2                   =  -154.101641633
Correlation Energy     =    -0.515744235
CCSD Total Energy      =  -154.133728623


 CCSD or (V)OO-CCD job:  CPU 25.99 s  wall 152.51 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State   1:   5 -> 94    (  0.4088)
State   2:   4 -> 89    (  0.4746)

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  |1.7E-01 |  2  |
  1|  0  |3.6E-02 |  4  |
  2|  0  |9.2E-03 |  6  |
  3|  0  |1.9E-03 |  8  |
  4|  0  |3.9E-04 | 10  |
  5|  0  |1.0E-04 | 12  |
  6|  0  |2.8E-05 | 14  |
  7|  0  |8.0E-06 | 16  |
  8|  1  |2.1E-06 | 18  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   1 is too small: 4.64E-07; ||Res||=3.21E-06

  9|  2  |9.0E-07 | 19  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,     9 ITERATIONS
Excitation energies, hartree
                0
    0   -0.009858
    1    0.057843

  2 lowest LOWSPIN roots of symmetry Ag  :
Root 1 Conv-d yes Tot Ene= -154.143586418 hartree (Ex Ene -0.2682 eV), U0^2=0.000000, U1^2=0.918934, U2^2=0.077316 ||Res||=9.2E-07
Right U1:
       Value                   i            ->    a
       0.6287                  4( B2g ) A   ->   24( B2g ) B  
       0.5570                  5( B3g ) A   ->   29( B3g ) B  
       0.3747                  5( B3g ) A   ->   30( B3g ) B  
       0.2475                  4( B2g ) A   ->   25( B2g ) B  

Root 2 Conv-d yes Tot Ene= -154.075885518 hartree (Ex Ene 1.5740 eV), U0^2=0.000000, U1^2=0.913071, U2^2=0.081313 ||Res||=8.9E-07
Right U1:
       Value                   i            ->    a
      -0.6339                  4( B2g ) A   ->   24( B2g ) B  
       0.5997                  5( B3g ) A   ->   29( B3g ) B  
       0.3157                  5( B3g ) A   ->   30( B3g ) B  
      -0.2165                  4( B2g ) A   ->   25( B2g ) B  

Singles guess formation using Slater determinants:
State   1:   5 -> 89    (  0.3775)
State   2:   5 -> 90    (  0.4985)

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  |1.6E-01 |  2  |
  1|  0  |2.6E-02 |  4  |
  2|  0  |4.3E-03 |  6  |
  3|  0  |1.4E-02 |  8  |Matrix::Gen_Diag() : eigenvalue of 3.19E+00+1.66E-02i for root 8
Matrix::Gen_Diag() : eigenvalue of 3.19E+00-1.66E-02i for root 9
  2 complex roots (  8,  9,)
  4|  0  |2.6E-02 | 10  |
  5|  0  |4.8E-03 | 12  |
  6|  0  |1.6E-03 | 14  |
  7|  0  |6.0E-04 | 16  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 2.13E-07; ||Res||=2.06E-06

  8|  1  |2.0E-04 | 18  |
  9|  1  |5.3E-05 | 19  |
 10|  1  |1.6E-05 | 20  |
 11|  1  |5.8E-06 | 21  |
 12|  1  |2.5E-06 | 22  |
 13|  1  |9.7E-07 | 23  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   1 is too small: 2.65E-07; ||Res||=1.69E-06

 14|  2  |3.8E-07 | 24  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    14 ITERATIONS
Excitation energies, hartree
                0
    0   -0.064633
    1    0.084596

  2 lowest LOWSPIN roots of symmetry B1g :
Root 1 Conv-d yes Tot Ene= -154.198361376 hartree (Ex Ene -1.7587 eV), U0^2=0.000000, U1^2=0.929652, U2^2=0.065117 ||Res||=2.4E-07
Right U1:
       Value                   i            ->    a
       0.8767                  5( B3g ) A   ->   24( B2g ) B  
       0.3286                  5( B3g ) A   ->   25( B2g ) B  
       0.1398                  4( B2g ) A   ->   29( B3g ) B  
       0.1170                  4( B2g ) A   ->   30( B3g ) B  

Root 2 Conv-d yes Tot Ene= -154.049132811 hartree (Ex Ene 2.3020 eV), U0^2=0.000000, U1^2=0.851951, U2^2=0.137599 ||Res||=5.2E-07
Right U1:
       Value                   i            ->    a
      -0.7553                  4( B2g ) A   ->   29( B3g ) B  
      -0.4864                  4( B2g ) A   ->   30( B3g ) B  
       0.1646                  5( B3g ) A   ->   24( B2g ) B  
      -0.0922                  4( B2g ) A   ->   31( B3g ) B  

Singles guess formation using Slater determinants:
State   1:   5 -> 76    (  0.4043)

1 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2g  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |9.9E-02 |  1  |
  1|  0  |1.9E-02 |  2  |
  2|  0  |4.0E-03 |  3  |
  3|  0  |1.6E-03 |  4  |
  4|  0  |5.1E-04 |  5  |
  5|  0  |1.7E-04 |  6  |
  6|  0  |8.0E-05 |  7  |
  7|  0  |4.8E-05 |  8  |
  8|  0  |2.6E-05 |  9  |
  9|  0  |1.7E-05 | 10  |
 10|  0  |1.0E-05 | 11  |
 11|  0  |6.4E-06 | 12  |
 12|  0  |4.9E-06 | 13  |
 13|  0  |4.2E-06 | 14  |
 14|  0  |4.1E-06 | 15  |
 15|  0  |4.1E-06 | 16  |
 16|  0  |4.2E-06 | 17  |
 17|  0  |3.4E-06 | 18  |
 18|  0  |2.4E-06 | 19  |
 19|  0  |1.7E-06 | 20  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 3.83E-07; ||Res||=1.68E-06

 20|  0  |1.5E-06 | 21  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 3.86E-07; ||Res||=1.55E-06

 21|  0  |1.2E-06 | 22  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 2.93E-07; ||Res||=1.21E-06

 22|  1  |8.6E-07 | 23  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    22 ITERATIONS
Excitation energies, hartree
                0
    0    0.177719

  1 lowest LOWSPIN roots of symmetry B2g :
Root 1 Conv-d yes Tot Ene= -153.956009617 hartree (Ex Ene 4.8360 eV), U0^2=0.000000, U1^2=0.910863, U2^2=0.082799 ||Res||=8.6E-07
Right U1:
       Value                   i            ->    a
      -0.9008                  5( B3g ) A   ->   11( B1g ) B  
       0.2082                  5( B3g ) A   ->   13( B1g ) B  
      -0.1734                  5( B3g ) A   ->   14( B1g ) B  
       0.1260                  4( B2g ) A   ->    0( Ag  ) B  

Singles guess formation using Slater determinants:
State   1:   5 -> 65    (  0.3912)

1 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3g  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |1.1E-01 |  1  |
  1|  0  |1.9E-02 |  2  |
  2|  0  |3.2E-03 |  3  |
  3|  0  |9.8E-04 |  4  |
  4|  0  |2.9E-04 |  5  |
  5|  0  |1.1E-04 |  6  |
  6|  0  |5.2E-05 |  7  |
  7|  0  |3.2E-05 |  8  |
  8|  0  |1.5E-05 |  9  |
  9|  0  |9.7E-06 | 10  |
 10|  0  |9.7E-06 | 11  |
 11|  0  |1.2E-05 | 12  |
 12|  0  |1.2E-05 | 13  |
 13|  0  |1.3E-05 | 14  |
 14|  0  |1.1E-05 | 15  |
 15|  0  |7.8E-06 | 16  |
 16|  0  |4.4E-06 | 17  |
 17|  0  |2.6E-06 | 18  |
 18|  0  |2.2E-06 | 19  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 4.42E-07; ||Res||=2.15E-06

 19|  0  |1.7E-06 | 20  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 3.34E-07; ||Res||=1.73E-06

 20|  1  |1.0E-06 | 21  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    20 ITERATIONS
Excitation energies, hartree
                0
    0    0.141558

  1 lowest LOWSPIN roots of symmetry B3g :
Root 1 Conv-d yes Tot Ene= -153.992170221 hartree (Ex Ene 3.8520 eV), U0^2=0.000000, U1^2=0.909206, U2^2=0.084379 ||Res||=1.0E-06
Right U1:
       Value                   i            ->    a
       0.9182                  5( B3g ) A   ->    0( Ag  ) B  
       0.1916                  5( B3g ) A   ->    2( Ag  ) B  
       0.1474                  5( B3g ) A   ->    3( Ag  ) B  
      -0.0392                  4( B2g ) A   ->   11( B1g ) B  

Singles guess formation using Slater determinants:
State   1:   5 ->120    (  0.3860)

1 singly-excited guess vectors generated

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

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |1.0E-01 |  1  |
  1|  0  |2.0E-02 |  2  |
  2|  0  |4.4E-03 |  3  |
  3|  0  |2.1E-03 |  4  |
  4|  0  |9.6E-04 |  5  |
  5|  0  |4.8E-04 |  6  |
  6|  0  |2.5E-04 |  7  |
  7|  0  |1.6E-04 |  8  |
  8|  0  |1.6E-04 |  9  |
  9|  0  |2.6E-04 | 10  |
 10|  0  |2.2E-04 | 11  |
 11|  0  |1.3E-04 | 12  |
 12|  0  |7.8E-05 | 13  |
 13|  0  |5.5E-05 | 14  |
 14|  0  |4.3E-05 | 15  |
 15|  0  |3.9E-05 | 16  |
 16|  0  |3.6E-05 | 17  |
 17|  0  |3.1E-05 | 18  |
 18|  0  |2.5E-05 | 19  |
 19|  0  |1.8E-05 | 20  |
 20|  0  |1.3E-05 | 21  |
 21|  0  |1.1E-05 | 22  |
 22|  0  |1.1E-05 | 23  |
 23|  0  |6.6E-06 | 24  |
 24|  0  |3.2E-06 | 25  |
 25|  0  |1.4E-06 | 26  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 2.72E-07; ||Res||=1.39E-06

 26|  1  |6.7E-07 | 27  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    26 ITERATIONS
Excitation energies, hartree
                0
    0    0.140873

  1 lowest LOWSPIN roots of symmetry Au  :
Root 1 Conv-d yes Tot Ene= -153.992856023 hartree (Ex Ene 3.8333 eV), U0^2=0.000000, U1^2=0.881351, U2^2=0.110063 ||Res||=6.7E-07
Right U1:
       Value                   i            ->    a
       0.7954                  5( B3g ) A   ->   55( B3u ) B  
       0.3075                  8( B2u ) A   ->   24( B2g ) B  
      -0.2780                  5( B3g ) A   ->   58( B3u ) B  
       0.1668                  5( B3g ) A   ->   56( B3u ) B  

Singles guess formation using Slater determinants:
State   1:   5 ->108    (  0.3879)

1 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1u  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |1.0E-01 |  1  |
  1|  0  |1.8E-02 |  2  |
  2|  0  |3.1E-03 |  3  |
  3|  0  |9.0E-04 |  4  |
  4|  0  |2.2E-04 |  5  |
  5|  0  |6.2E-05 |  6  |
  6|  0  |2.1E-05 |  7  |
  7|  0  |1.2E-05 |  8  |
  8|  0  |7.7E-06 |  9  |
  9|  0  |7.9E-06 | 10  |
 10|  0  |1.1E-05 | 11  |
 11|  0  |1.3E-05 | 12  |
 12|  0  |1.0E-05 | 13  |
 13|  0  |7.1E-06 | 14  |
 14|  0  |6.3E-06 | 15  |
 15|  0  |5.8E-06 | 16  |
 16|  0  |4.1E-06 | 17  |
 17|  0  |1.8E-06 | 18  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 3.98E-07; ||Res||=1.84E-06

 18|  1  |7.8E-07 | 19  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    18 ITERATIONS
Excitation energies, hartree
                0
    0    0.150685

  1 lowest LOWSPIN roots of symmetry B1u :
Root 1 Conv-d yes Tot Ene= -153.983043759 hartree (Ex Ene 4.1003 eV), U0^2=0.000000, U1^2=0.914756, U2^2=0.079097 ||Res||=7.8E-07
Right U1:
       Value                   i            ->    a
      -0.9241                  5( B3g ) A   ->   43( B2u ) B  
      -0.1769                  5( B3g ) A   ->   45( B2u ) B  
      -0.1298                  5( B3g ) A   ->   46( B2u ) B  
      -0.0768                  5( B3g ) A   ->   44( B2u ) B  

Singles guess formation using Slater determinants:
State   1:   5 ->104    (  0.4412)

1 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B2u  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |1.0E-01 |  1  |
  1|  0  |1.6E-02 |  2  |
  2|  0  |2.4E-03 |  3  |
  3|  0  |6.1E-04 |  4  |
  4|  0  |1.7E-04 |  5  |
  5|  0  |8.4E-05 |  6  |
  6|  0  |5.4E-05 |  7  |
  7|  0  |5.2E-05 |  8  |
  8|  0  |6.7E-05 |  9  |
  9|  0  |1.2E-04 | 10  |
 10|  0  |1.5E-04 | 11  |
 11|  0  |1.1E-04 | 12  |
 12|  0  |5.8E-05 | 13  |
 13|  0  |3.2E-05 | 14  |
 14|  0  |1.4E-05 | 15  |
 15|  0  |4.1E-06 | 16  |
 16|  0  |1.5E-06 | 17  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 2.92E-07; ||Res||=1.50E-06

 17|  1  |8.7E-07 | 18  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    17 ITERATIONS
Excitation energies, hartree
                0
    0    0.174522

  1 lowest LOWSPIN roots of symmetry B2u :
Root 1 Conv-d yes Tot Ene= -153.959206277 hartree (Ex Ene 4.7490 eV), U0^2=0.000000, U1^2=0.869261, U2^2=0.121642 ||Res||=8.7E-07
Right U1:
       Value                   i            ->    a
       0.9146                  5( B3g ) A   ->   39( B1u ) B  
       0.0975                  4( B2g ) A   ->   35( Au  ) B  
       0.0912                  6( B1u ) A   ->   30( B3g ) B  
      -0.0764                  5( B3g ) A   ->   40( B1u ) B  

Singles guess formation using Slater determinants:
State   1:   5 -> 99    (  0.4743)

1 singly-excited guess vectors generated

SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B3u  IRREP

PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS =    1         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 =    1         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  |9.9E-02 |  1  |
  1|  0  |2.5E-02 |  2  |
  2|  0  |3.1E-02 |  3  |
  3|  0  |2.6E-02 |  4  |
  4|  0  |1.1E-02 |  5  |
  5|  0  |9.8E-03 |  6  |
  6|  0  |7.2E-03 |  7  |
  7|  0  |2.3E-03 |  8  |
  8|  0  |9.9E-04 |  9  |
  9|  0  |4.1E-04 | 10  |
 10|  0  |1.6E-04 | 11  |
 11|  0  |4.4E-05 | 12  |
 12|  0  |1.0E-05 | 13  |
 13|  0  |3.3E-06 | 14  |
 14|  0  |1.3E-06 | 15  |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root   0 is too small: 2.27E-07; ||Res||=1.31E-06

 15|  1  |4.7E-07 | 16  |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED,    15 ITERATIONS
Excitation energies, hartree
                0
    0    0.112164

  1 lowest LOWSPIN roots of symmetry B3u :
Root 1 Conv-d yes Tot Ene= -154.021564995 hartree (Ex Ene 3.0521 eV), U0^2=0.000000, U1^2=0.504459, U2^2=0.467727 ||Res||=4.7E-07
Right U1:
       Value                   i            ->    a
       0.4454                  5( B3g ) A   ->   35( Au  ) B  
       0.4319                  6( B1u ) A   ->   24( B2g ) B  
       0.2763                  5( B3g ) A   ->   34( Au  ) B  
       0.1737                  6( B1u ) A   ->   25( B2g ) B  

Right U2:
       Value      i             j           ->   a             b
      0.3773      4( B2g ) A,   5( B3g ) A  ->  32( Au  ) A,  24( B2g ) B 
     -0.3266      5( B3g ) A,   4( B1u ) B  ->  24( B2g ) B,  29( B3g ) B 
     -0.2426      5( B3g ) A,   4( B1u ) B  ->  24( B2g ) B,  30( B3g ) B 
     -0.2400      4( B2g ) A,   5( B3g ) A  ->  33( Au  ) A,  24( B2g ) B 



 EOM(2,3)  CPU 53097.70 s  wall 264188.99 s


 CCMAN JOB: ALL  CPU 53123.77 s  wall 264341.60 s
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Unrestricted
 -- Occupied --                  
-11.257 -11.257 -11.256 -11.255  -1.193  -0.709  -0.552  -0.721
  1 Ag    1 B3u   1 B2u   1 B1g   2 Ag    3 Ag    4 Ag    2 B1g                
 -0.343  -0.241  -0.565  -0.856  -0.467  -0.951  -0.568
  1 B2g   1 B3g   1 B1u   2 B2u   3 B2u   2 B3u   3 B3u                        
 -- Virtual --                   
  0.086   0.139   0.173   0.346   0.767   0.889   1.045   1.247
  5 Ag    6 Ag    7 Ag    8 Ag    9 Ag   10 Ag   11 Ag   12 Ag                 
  1.900   2.033   2.380   0.101   0.219   0.288   0.385   0.516
 13 Ag   14 Ag   15 Ag    3 B1g   4 B1g   5 B1g   6 B1g   7 B1g                
  0.783   1.095   1.158   1.492   1.878   2.967   3.300   3.393
  8 B1g   9 B1g  10 B1g  11 B1g  12 B1g  13 B1g  14 B1g  15 B1g                
  0.157   0.892   1.765   2.313   0.168   0.925   1.830   2.611
  2 B2g   3 B2g   4 B2g   5 B2g   2 B3g   3 B3g   4 B3g   5 B3g                
  0.137   0.243   0.966   2.562   2.753   0.128   0.887   1.526
  1 Au    2 Au    3 Au    4 Au    5 Au    2 B1u   3 B1u   4 B1u                
  1.601   0.084   0.172   0.249   0.405   0.494   1.009   1.180
  5 B1u   4 B2u   5 B2u   6 B2u   7 B2u   8 B2u   9 B2u  10 B2u                
  1.285   1.535   2.194   2.816   3.079   0.082   0.165   0.247
 11 B2u  12 B2u  13 B2u  14 B2u  15 B2u   4 B3u   5 B3u   6 B3u                
  0.318   0.423   0.893   1.084   1.223   1.430   2.321   2.711
  7 B3u   8 B3u   9 B3u  10 B3u  11 B3u  12 B3u  13 B3u  14 B3u                
  2.886
 15 B3u                                                                        
 
 Beta MOs, Unrestricted
 -- Occupied --                  
-11.246 -11.245 -11.245 -11.244  -1.144  -0.696  -0.535  -0.694
  1 Ag    1 B3u   1 B2u   1 B1g   2 Ag    3 Ag    4 Ag    2 B1g                
 -0.378  -0.807  -0.455  -0.894  -0.558
  1 B1u   2 B2u   3 B2u   2 B3u   3 B3u                                        
 -- Virtual --                   
  0.088   0.141   0.181   0.351   0.774   0.895   1.063   1.255
  5 Ag    6 Ag    7 Ag    8 Ag    9 Ag   10 Ag   11 Ag   12 Ag                 
  1.913   2.050   2.416   0.103   0.219   0.293   0.403   0.527
 13 Ag   14 Ag   15 Ag    3 B1g   4 B1g   5 B1g   6 B1g   7 B1g                
  0.819   1.103   1.172   1.500   1.894   3.000   3.308   3.402
  8 B1g   9 B1g  10 B1g  11 B1g  12 B1g  13 B1g  14 B1g  15 B1g                
  0.047   0.187   0.955   1.825   2.360   0.095   0.225   0.995
  1 B2g   2 B2g   3 B2g   4 B2g   5 B2g   1 B3g   2 B3g   3 B3g                
  1.884   2.655   0.173   0.376   1.032   2.605   2.794   0.139
  4 B3g   5 B3g   1 Au    2 Au    3 Au    4 Au    5 Au    2 B1u                
  0.945   1.582   1.670   0.086   0.173   0.259   0.425   0.506
  3 B1u   4 B1u   5 B1u   4 B2u   5 B2u   6 B2u   7 B2u   8 B2u                
  1.027   1.190   1.304   1.546   2.230   2.825   3.096   0.083
  9 B2u  10 B2u  11 B2u  12 B2u  13 B2u  14 B2u  15 B2u   4 B3u                
  0.167   0.254   0.347   0.429   0.904   1.103   1.238   1.444
  5 B3u   6 B3u   7 B3u   8 B3u   9 B3u  10 B3u  11 B3u  12 B3u                
  2.342   2.729   2.905
 13 B3u  14 B3u  15 B3u                                                        
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)    Spin (a.u.)
  --------------------------------------------------------
      1 C                    -0.243205       0.550599
      2 C                    -0.243205       0.550599
      3 C                    -0.243205       0.550599
      4 C                    -0.243205       0.550599
      5 H                     0.243205      -0.050599
      6 H                     0.243205      -0.050599
      7 H                     0.243205      -0.050599
      8 H                     0.243205      -0.050599
  --------------------------------------------------------
  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     -20.8207     XY      -0.0000     YY     -22.8336
        XZ      -0.0000     YZ       0.0000     ZZ     -28.2679
    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    -134.3734   XXXY      -0.0000   XXYY     -32.7026
      XYYY       0.0000   YYYY    -117.5540   XXXZ      -0.0000
      XXYZ       0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ     -33.7125   XYZZ       0.0000   YYZZ     -31.4025
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -38.9819
 -----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SunJan3118:59:222021SunJan3118:59:222021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@

 Total job time:  264343.18s(wall), 53124.86s(cpu) 
 Sun Jan 31 18:59:22 2021

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


