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|
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin,
T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard,
M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III,
P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin,
G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst,
K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen,
S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen,
R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi,
L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim,
Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk,
C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko,
C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer,
N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk,
D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada,
S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su,
A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang,
M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi,
S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao,
B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. 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, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Q-Chem 4.2.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
http://arma.sourceforge.net/
Q-Chem begins on Wed Jul 27 00:45:52 2016
Host: copper
0
Scratch files written to /tmp/qchem/qchem2144//
Apr3014 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1
Checking the input file for consistency... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$rem
method hf
basis sto-3g
scf_convergence 9
thresh 12
symmetry false
sym_ignore true
moprop 2
$end
$molecule
0 1
N -0.0699826875 0.3321987191 0.2821283177
C 1.3728035449 0.0970713322 -0.0129587739
C 2.0969275417 -0.0523593054 1.3682652221
O 3.1382490088 -0.6563684788 1.5380162924
C 1.9529664597 1.3136139853 -0.7956021969
H 1.8442727348 2.2050605044 -0.1801631789
H 1.3455899915 1.4594935008 -1.6885689523
C 3.4053646872 1.1270611844 -1.1918075237
C 4.4845249667 1.6235038050 -0.5598918002
N 5.6509089647 1.2379326369 -1.2284610654
H 6.6009314349 1.4112351003 -0.9028629397
C 5.2921619642 0.4356274269 -2.3131617003
C 3.8942019475 0.3557998019 -2.3263315791
C 3.2659168792 -0.3832607567 -3.3431309548
H 2.1864306677 -0.4577058843 -3.3815918670
C 4.0381762333 -1.0087512639 -4.2870993776
H 3.5696890585 -1.5824763141 -5.0755609734
C 5.4445159165 -0.9194874753 -4.2519002882
H 6.0229926396 -1.4277973542 -5.0130007062
C 6.0869576238 -0.2024044961 -3.2767702726
H 7.1656650647 -0.1287762497 -3.2458650647
H 4.5457621618 2.2425310766 0.3253979653
H -0.5159777859 0.7478905868 -0.5487661007
H 1.5420526570 -0.8143939718 -0.5935463196
H -0.5302278747 -0.5823989653 0.4084507634
O 1.4575846656 0.5996887308 2.4093500287
H 0.5990015339 0.8842421241 2.0047830456
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 N -0.0699826875 0.3321987191 0.2821283177
2 C 1.3728035449 0.0970713322 -0.0129587739
3 C 2.0969275417 -0.0523593054 1.3682652221
4 O 3.1382490088 -0.6563684788 1.5380162924
5 C 1.9529664597 1.3136139853 -0.7956021969
6 H 1.8442727348 2.2050605044 -0.1801631789
7 H 1.3455899915 1.4594935008 -1.6885689523
8 C 3.4053646872 1.1270611844 -1.1918075237
9 C 4.4845249667 1.6235038050 -0.5598918002
10 N 5.6509089647 1.2379326369 -1.2284610654
11 H 6.6009314349 1.4112351003 -0.9028629397
12 C 5.2921619642 0.4356274269 -2.3131617003
13 C 3.8942019475 0.3557998019 -2.3263315791
14 C 3.2659168792 -0.3832607567 -3.3431309548
15 H 2.1864306677 -0.4577058843 -3.3815918670
16 C 4.0381762333 -1.0087512639 -4.2870993776
17 H 3.5696890585 -1.5824763141 -5.0755609734
18 C 5.4445159165 -0.9194874753 -4.2519002882
19 H 6.0229926396 -1.4277973542 -5.0130007062
20 C 6.0869576238 -0.2024044961 -3.2767702726
21 H 7.1656650647 -0.1287762497 -3.2458650647
22 H 4.5457621618 2.2425310766 0.3253979653
23 H -0.5159777859 0.7478905868 -0.5487661007
24 H 1.5420526570 -0.8143939718 -0.5935463196
25 H -0.5302278747 -0.5823989653 0.4084507634
26 O 1.4575846656 0.5996887308 2.4093500287
27 H 0.5990015339 0.8842421241 2.0047830456
----------------------------------------------------------------
Nuclear Repulsion Energy = 957.1063345966 hartrees
There are 54 alpha and 54 beta electrons
Requested basis set is STO-3G
There are 42 shells and 87 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 61 MB
MEM_STATIC part 62 MB
A cutoff of 1.0D-12 yielded 745 shell pairs
There are 3574 function pairs
JobNum = 11
Smallest overlap matrix eigenvalue = 1.69E-01
Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000523 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
A restricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-09
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -674.0047463836 1.28E-01
2 -673.3333998379 1.34E-02
3 -673.5207218200 8.22E-03
4 -673.5861259011 1.33E-03
5 -673.5899298075 5.31E-04
6 -673.5904348396 1.91E-04
7 -673.5905595913 7.12E-05
8 -673.5905699501 2.26E-05
9 -673.5905710227 5.77E-06
10 -673.5905711031 1.75E-06
11 -673.5905711101 6.59E-07
12 -673.5905711116 3.08E-07
13 -673.5905711120 1.04E-07
14 -673.5905711121 6.29E-08
15 -673.5905711121 3.69E-08
16 -673.5905711121 9.06E-09
17 -673.5905711121 4.29E-09
18 -673.5905711121 1.85E-09
19 -673.5905711121 1.11E-09
20 -673.5905711121 7.72E-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.12 s wall 4.12 s
SCF energy in the final basis set = -673.5905711121
Total energy in the final basis set = -673.5905711121
====================================================
=== ===
=== MO-based Calculation of Properties ===
=== ===
=== J. Kussmann, A. Luenser, C. Ochsenfeld ===
=== ===
====================================================
WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now...
--> static polarizability
OV_DIM: Setting MaxSz = 1782
OV_DIM: Setting MaxSpc = 1782
Now forming Dipole-matrix (explicitly)...
...done!
DIIS-Info:
starting crit.: 1.0e+00
Max. dimension of DIIS-subspace: 15
Mode: cyclic vector sampling, shifting vectors if max. dimension is reached.
++++++++++++++++++++++++++++
++++ TDSCF - 1st order ++++
++++++++++++++++++++++++++++
ConvCrit: 1.0e-06 Max. Iter: 50
Treat Ex/Ey/Ez together...
FREQUENCY 1: 0.0000000000 a.u.
----------------------------------------------------------------------------------------
Iter Error Ex Error Ey Error Ez Converged
----------------------------------------------------------------------------------------
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 65.40451259
ANISOTROPIC: 56.70328786
Trace = 196.21353776
Full Tensor:
80.42411026 -2.61146375 -3.04412135
-2.61146375 45.82660724 27.21832905
-3.04412135 27.21832905 69.96282026
=======================================================
0 10000000000.0000000000 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 75.41816803
ANISOTROPIC: 68.52944064
Trace = 226.25450408
Full Tensor:
98.52306408 -2.53073427 -2.20877711
-2.53073427 50.48281485 31.21963243
-2.20877711 31.21963243 77.24862515
=======================================================
1 10.0136554381 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 73.61031100
ANISOTROPIC: 65.96617069
Trace = 220.83093301
Full Tensor:
94.52589278 -2.46121997 -3.11760343
-2.45769157 49.78475996 30.48022124
-3.22447640 30.43318882 76.52028028
=======================================================
2 1.8078570215 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 73.64875534
ANISOTROPIC: 65.80767670
Trace = 220.94626601
Full Tensor:
94.34502244 -2.39802017 -3.46993230
-2.39663762 49.80085114 30.37741054
-3.52354379 30.35411258 76.80039243
=======================================================
3 0.0384443318 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 73.89887614
ANISOTROPIC: 66.01842072
Trace = 221.69662842
Full Tensor:
94.69946831 -2.34511463 -3.64998472
-2.34595727 49.89319861 30.40074043
-3.72179759 30.39784905 77.10396149
=======================================================
4 0.2501208022 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.04025959
ANISOTROPIC: 66.13896958
Trace = 222.12077876
Full Tensor:
94.94160106 -2.31275149 -3.73904375
-2.31457487 49.95136942 30.41325236
-3.76544284 30.41562137 77.22780829
=======================================================
5 0.1413834489 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.09919564
ANISOTROPIC: 66.19078184
Trace = 222.29758691
Full Tensor:
95.06023721 -2.29343556 -3.77376720
-2.29408967 49.98143141 30.41981476
-3.78353974 30.41992831 77.25591828
=======================================================
6 0.0589360480 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.11848376
ANISOTROPIC: 66.20376849
Trace = 222.35545129
Full Tensor:
95.10228672 -2.28471520 -3.78202180
-2.28418626 49.99303877 30.42031070
-3.77907492 30.41898226 77.26012580
=======================================================
7 0.0192881284 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12357062
ANISOTROPIC: 66.20673065
Trace = 222.37071186
Full Tensor:
95.11373457 -2.28072793 -3.78126053
-2.27984350 49.99613405 30.41979272
-3.77919287 30.41898594 77.26084324
=======================================================
8 0.0050868566 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12447280
ANISOTROPIC: 66.20655545
Trace = 222.37341839
Full Tensor:
95.11604173 -2.27900189 -3.77909242
-2.27847007 49.99652145 30.41918787
-3.77719148 30.41880085 77.26085521
=======================================================
9 0.0009021780 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12444713
ANISOTROPIC: 66.20623873
Trace = 222.37334140
Full Tensor:
95.11606953 -2.27814886 -3.77727806
-2.27794439 49.99645347 30.41900670
-3.77640865 30.41887896 77.26081840
=======================================================
10 0.0000256657 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12429529
ANISOTROPIC: 66.20594616
Trace = 222.37288586
Full Tensor:
95.11570116 -2.27779401 -3.77621838
-2.27778421 49.99637689 30.41895427
-3.77581859 30.41894482 77.26080781
=======================================================
11 0.0001518451 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12421862
ANISOTROPIC: 66.20585856
Trace = 222.37265587
Full Tensor:
95.11547781 -2.27765967 -3.77577075
-2.27769408 49.99634853 30.41898010
-3.77566566 30.41901263 77.26082953
=======================================================
12 0.0000766646 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12420204
ANISOTROPIC: 66.20585112
Trace = 222.37260611
Full Tensor:
95.11541031 -2.27762021 -3.77565399
-2.27765273 49.99634583 30.41900956
-3.77561953 30.41904098 77.26084997
=======================================================
13 0.0000165861 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12420773
ANISOTROPIC: 66.20586965
Trace = 222.37262319
Full Tensor:
95.11540669 -2.27760473 -3.77564674
-2.27762314 49.99635310 30.41903281
-3.77563846 30.41905342 77.26086340
=======================================================
14 0.0000056923 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12421557
ANISOTROPIC: 66.20588142
Trace = 222.37264670
Full Tensor:
95.11541644 -2.27759758 -3.77566476
-2.27760608 49.99636021 30.41904357
-3.77566159 30.41905468 77.26087005
=======================================================
15 0.0000078386 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12422187
ANISOTROPIC: 66.20588891
Trace = 222.37266562
Full Tensor:
95.11542870 -2.27759362 -3.77568004
-2.27759543 49.99636468 30.41904740
-3.77568163 30.41905327 77.26087224
=======================================================
16 0.0000063047 (isotropic)
=======================================================
Intermediate polarization tensor
=======================================================
ISOTROPIC: 74.12422254
ANISOTROPIC: 66.20588590
Trace = 222.37266762
Full Tensor:
95.11543004 -2.27759006 -3.77569804
-2.27758922 49.99636622 30.41904570
-3.77569961 30.41904726 77.26087136
=======================================================
17 0.0000006670 (isotropic)
===== TDSCF converged after 17 iterations... =====
MO-TDSCF-Part of Polarizability time: CPU 8.71 s wall 8.71 s
=======================================================
=== ===
=== Polarizability (a.u.) ===
=== ===
=======================================================
=================================================================================
= Frequency: 0.00000000 a.u. = 0.00000000 eV =
= = 0.00000000 x 10^-8 Hz =
= Wavenumber: 0.00000000 cm^(-1) =
=================================================================================
ISOTROPIC: 74.12422254 ANISOTROPIC: 66.20588590
Trace = 222.37266762
Full Tensor:
95.11543004 -2.27759006 -3.77569804
-2.27758922 49.99636622 30.41904570
-3.77569961 30.41904726 77.26087136
Dipole moment:
--------------
Ex Ey Ez Total
(a.u.) -0.47507787 0.37562465 -0.87796736 1.06659249
(Debye) -1.20752891 0.95474374 -2.23157306 2.71101089
--- DONE ---
Hess-Part of Polarizability time: CPU 0.00 s wall 0.00 s
========================================================
= LinK/CFMM integral contractions as described in: =
= =
= J. Kussmann and C. Ochsenfeld, =
= J. Chem. Phys. DOI: 10.1063/1.2794033 =
= (2007) =
========================================================
MO-PROP time: CPU 8.71 s wall 8.71 s
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-20.269 -20.242 -15.390 -15.345 -11.148 -11.098 -11.068 -11.065
-11.063 -11.025 -11.025 -11.024 -11.016 -11.015 -11.012 -1.348
-1.258 -1.220 -1.154 -1.075 -1.026 -0.959 -0.937 -0.913
-0.838 -0.783 -0.749 -0.711 -0.693 -0.669 -0.648 -0.617
-0.602 -0.598 -0.581 -0.556 -0.543 -0.537 -0.524 -0.518
-0.498 -0.487 -0.479 -0.460 -0.445 -0.438 -0.417 -0.414
-0.370 -0.329 -0.326 -0.307 -0.243 -0.226
-- Virtual --
0.248 0.295 0.319 0.369 0.522 0.534 0.561 0.569
0.578 0.613 0.617 0.627 0.644 0.653 0.677 0.685
0.691 0.717 0.723 0.742 0.745 0.754 0.771 0.803
0.826 0.884 0.913 0.960 0.965 1.004 1.086 1.145
1.174
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 N -0.405350
2 C 0.019228
3 C 0.298919
4 O -0.260769
5 C -0.106000
6 H 0.066640
7 H 0.060788
8 C -0.035657
9 C 0.043391
10 N -0.321558
11 H 0.216300
12 C 0.105706
13 C -0.023661
14 C -0.064892
15 H 0.055242
16 C -0.075176
17 H 0.056995
18 C -0.059357
19 H 0.060758
20 C -0.082603
21 H 0.061584
22 H 0.077314
23 H 0.163263
24 H 0.065997
25 H 0.161111
26 O -0.312238
27 H 0.234025
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -1.2075 Y 0.9547 Z -2.2316
Tot 2.7110
Quadrupole Moments (Debye-Ang)
XX -71.1304 XY 8.1630 YY -79.5855
XZ -4.0495 YZ 1.8134 ZZ -89.9284
Octopole Moments (Debye-Ang^2)
XXX -682.9881 XXY 25.3804 XYY -269.9278
YYY -61.8911 XXZ 79.7585 XYZ 11.9776
YYZ 104.7308 XZZ -300.0616 YZZ -33.0220
ZZZ 288.0304
Hexadecapole Moments (Debye-Ang^3)
XXXX -6004.2132 XXXY 107.3984 XXYY -1256.1752
XYYY -170.3971 YYYY -452.5858 XXXZ 1418.0795
XXYZ 21.0742 XYYZ 546.2775 YYYZ -83.6047
XXZZ -1730.8664 XYZZ -112.1104 YYZZ -546.5146
XZZZ 1565.3645 YZZZ -41.3813 ZZZZ -2875.4609
-----------------------------------------------------------------
Archival summary:
1\1\copper\SP\HF\STO-3G\221112\eric\WedJul2700:46:052016WedJul2700:46:052016\0\\#,HF,STO-3G,\\0,1\O\C,1,1.21573\O,2,1.38484,1,121.628\H,3,0.990863,2,103.198,1,172.642,0\C,2,1.56667,1,124.499,3,-178.54,0\H,5,1.09384,2,108.479,1,-33.4833,0\N,5,1.49131,2,106.724,1,-155.184,0\H,7,1.03058,5,108.829,2,-160.876,0\H,7,1.03164,5,108.425,2,85.1222,0\C,5,1.55856,2,110.189,1,85.8192,0\H,10,1.08869,5,108.548,2,57.054,0\H,10,1.08976,5,107.969,2,173.108,0\C,10,1.51698,5,113.052,2,-65.4279,0\C,13,1.3455,10,126.86,5,99.0524,0\H,14,1.08198,13,129.849,10,0.48321,0\N,14,1.39861,13,110.039,10,179.84,0\H,16,1.01911,14,125.297,13,173.946,0\C,16,1.39605,14,108.394,13,1.44639,0\C,18,1.4003,16,107.254,14,-1.36903,0\C,18,1.40261,16,130.511,14,179.445,0\H,20,1.08166,18,120.965,16,-1.04843,0\C,20,1.37033,18,117.468,16,179.02,0\H,22,1.08272,20,119.697,18,179.904,0\C,19,1.40529,18,118.89,16,-178.955,0\H,24,1.08273,19,120.505,18,179.654,0\C,24,1.37066,19,119.105,18,-0.30959,0\H,26,1.08181,24,119.998,19,-179.926,0\\HF=-673.590571\\@
Total job time: 12.90s(wall), 12.89s(cpu)
Wed Jul 27 00:46:05 2016
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