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SF-CIS(D) AVDZ

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SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp Normal file
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$comment
SF-CIS(D)
$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 = CIS(D)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end

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SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.log Normal file
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Running Job 1 of 1 CBD_sf_cis_d_avdz.inp
qchem CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/
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 Wed Mar 10 10:59:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem8938//
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
SF-CIS(D)
$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 = CIS(D)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$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
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 10000 MB
Mega-Array Size 4888 MB
MEM_STATIC part 5000 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-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-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 -155.1272444610 2.75e-02
2 -153.5858978693 1.86e-03
3 -153.6286839888 4.87e-04
4 -153.6322968724 1.29e-04
5 -153.6324879933 4.28e-05
6 -153.6325264834 1.94e-05
7 -153.6325378078 6.36e-06
8 -153.6325391743 1.13e-06
9 -153.6325392135 2.55e-07
10 -153.6325392159 6.10e-08
11 -153.6325392172 1.46e-08
12 -153.6325392177 2.62e-09
13 -153.6325392135 6.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 6.29s wall 6.00s
<S^2> = 2.017753802
SCF energy in the final basis set = -153.6325392135
Total energy in the final basis set = -153.6325392135
Spin-flip UCIS calculation will be performed
Using Frozen Core approximation: 4 lowest orbitals not used
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.009327 0.002437
2 0 8 0.004212 0.001147
3 0 8 0.005361 0.002975
4 0 8 0.003452 0.002060
5 0 8 0.000726 0.000433
6 0 8 0.000303 0.000140
7 2 6 0.000110 0.000072
8 6 2 0.000034 0.000025
9 6 2 0.000010 0.000005
10 7 1 0.000004 0.000001
11 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3024
Total energy for state 1: -153.68040148 au
<S**2> : 0.0829
S( 5) --> V( 4) amplitude = 0.2069 alpha
S( 5) --> V( 17) amplitude = -0.1854 alpha
S( 6) --> V( 2) amplitude = 0.8823 alpha
S( 6) --> V( 12) amplitude = 0.3157 alpha
Excited state 2: excitation energy (eV) = 0.1849
Total energy for state 2: -153.62574602 au
<S**2> : 2.0497
S( 5) --> V( 2) amplitude = 0.6433 alpha
S( 5) --> V( 12) amplitude = 0.2513 alpha
S( 6) --> V( 4) amplitude = 0.5745 alpha
S( 6) --> V( 17) amplitude = -0.4124 alpha
Excited state 3: excitation energy (eV) = 2.4177
Total energy for state 3: -153.54368987 au
<S**2> : 0.0549
S( 5) --> V( 2) amplitude = 0.6695 alpha
S( 5) --> V( 12) amplitude = 0.2194 alpha
S( 6) --> V( 4) amplitude = -0.6261 alpha
S( 6) --> V( 17) amplitude = 0.3128 alpha
Excited state 4: excitation energy (eV) = 3.8601
Total energy for state 4: -153.49068465 au
<S**2> : 1.0224
S( 6) --> S( 1) amplitude = 0.9323 alpha
S( 6) --> V( 15) amplitude = 0.3327 alpha
Excited state 5: excitation energy (eV) = 4.0455
Total energy for state 5: -153.48387152 au
<S**2> : 0.0946
S( 5) --> V( 4) amplitude = 0.7718 alpha
S( 5) --> V( 17) amplitude = -0.5041 alpha
S( 6) --> V( 2) amplitude = -0.3355 alpha
Excited state 6: excitation energy (eV) = 4.2439
Total energy for state 6: -153.47657790 au
<S**2> : 1.0252
S( 6) --> S( 2) amplitude = 0.8415 alpha
S( 6) --> V( 7) amplitude = 0.3823 alpha
S( 6) --> V( 13) amplitude = -0.1986 alpha
S( 6) --> V( 20) amplitude = -0.2327 alpha
Excited state 7: excitation energy (eV) = 4.3409
Total energy for state 7: -153.47301542 au
<S**2> : 1.0242
S( 6) --> V( 1) amplitude = 0.9057 alpha
S( 6) --> V( 8) amplitude = -0.3367 alpha
S( 6) --> V( 14) amplitude = -0.1929 alpha
Excited state 8: excitation energy (eV) = 4.9649
Total energy for state 8: -153.45008322 au
<S**2> : 1.0215
S( 6) --> V( 6) amplitude = 0.9800 alpha
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 25.28s
System time 0.00s
Wall time 25.98s
Algorithm is semi-direct
Memory given = 703 MB Disk given = 4000 MB
MP2 correlation energy = -0.5204738217 au
Total ground state energy = -154.1530130352 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -1.2106 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.06 0.00 0.00 0.00 0.00 0.03 0.05
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -2.0846 -1.2106 -1.2106 -1.2106 -2.3613 -1.2106 -1.2106
0.0000 -1.2106 2.0585 4.9507 36.2370 -1.2106 6.5142 3.6057
by state number 2 -1.2106
by state number 3 -1.2106
by state number 4 -1.2106
by state number 5 -1.2106
by state number 6 -1.2106
by state number 7 -1.2106
by state number 8 -1.2106
CIS(D) excitation energy for state 2 = -2.1311 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.08 0.00 0.05 0.07 0.03 0.76 0.01 0.02
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.1311 0.0000 -2.1311 -2.1312 -2.1311 -2.3627 -2.1311 -2.1311
-1.2646 0.0000 2.0249 4.9187 36.1659 -2.1310 6.4505 3.5619
by state number 1 -2.1311
by state number 3 -2.1311
by state number 4 -2.1312
by state number 5 -2.1311
by state number 6 -2.1310
by state number 7 -2.1311
by state number 8 -2.1311
CIS(D) excitation energy for state 3 = 1.9720 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.02 0.04 0.00 0.23 0.01 0.04 0.02 0.05
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3522 -2.2048 0.0000 1.9718 1.9720 -2.3644 1.9720 1.9727
1.9720 1.9720 0.0000 4.8686 36.0494 1.9720 6.3485 3.4918
by state number 1 1.9720
by state number 2 1.9720
by state number 4 1.9718
by state number 5 1.9720
by state number 6 1.9720
by state number 7 1.9720
by state number 8 1.9727
CIS(D) excitation energy for state 4 = 4.8343 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.07 0.30 0.00 0.00 0.01 0.00 0.03
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4135 -2.2550 1.9360 0.0000 4.8343 -2.3658 4.8343 3.4448
4.8343 4.8343 4.8345 0.0000 35.9670 4.8343 6.2782 4.8343
by state number 1 4.8343
by state number 2 4.8343
by state number 3 4.8345
by state number 5 4.8343
by state number 6 4.8343
by state number 7 4.8343
by state number 8 4.8343
CIS(D) excitation energy for state 5 = 35.9559 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.03 0.01 0.12 0.00 0.07 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4216 -2.2615 1.9315 4.8298 0.0000 -2.3660 6.2688 3.4385
35.9559 35.9559 35.9559 35.9559 0.0000 35.9559 35.9559 35.9559
by state number 1 35.9559
by state number 2 35.9559
by state number 3 35.9559
by state number 4 35.9559
by state number 6 35.9559
by state number 7 35.9559
by state number 8 35.9559
CIS(D) excitation energy for state 6 = -2.3662 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 2.07 0.02 0.00 0.01 0.00 0.00 0.21
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.3662 -2.3666 -2.3662 -2.3662 -2.3662 0.0000 -2.3662 -2.3664
-1.4305 -2.2682 1.9265 4.8250 35.9439 0.0000 6.2588 3.4320
by state number 1 -2.3662
by state number 2 -2.3666
by state number 3 -2.3662
by state number 4 -2.3662
by state number 5 -2.3662
by state number 7 -2.3662
by state number 8 -2.3664
CIS(D) excitation energy for state 7 = 6.2539 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.03
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4348 -2.2722 1.9240 4.8226 6.2539 -2.3663 0.0000 3.4284
6.2539 6.2539 6.2539 6.2539 35.9381 6.2539 0.0000 6.2539
by state number 1 6.2539
by state number 2 6.2539
by state number 3 6.2539
by state number 4 6.2539
by state number 5 6.2539
by state number 6 6.2539
by state number 8 6.2539
CIS(D) excitation energy for state 8 = 3.4067 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.05 0.06 6.59 0.07 0.02 0.18 0.02 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4632 -2.2949 1.9085 3.4067 3.4067 -2.3672 3.4067 0.0000
3.4068 3.4068 3.4061 4.8073 35.8994 3.4070 6.2217 0.0000
by state number 1 3.4068
by state number 2 3.4068
by state number 3 3.4061
by state number 4 3.4067
by state number 5 3.4067
by state number 6 3.4070
by state number 7 3.4067
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.6839E+02 0.3600E-03 0.7908E+02
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
--------------------------------------------------------
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 -20.7234 XY 0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
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 -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY 0.0000 YYYY -117.2622 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\MP2\BasisUnspecified\44(3)\emonino\WedMar1011:01:512021WedMar1011:01:512021\0\\#,MP2,BasisUnspecified,\\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=-153.632539\MP2=0\\@
Total job time: 112.07s(wall), 100.12s(cpu)
Wed Mar 10 11:01:51 2021
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