Entering Gaussian System, Link 0=g09
Input=ETOH-sp-HF.com
Output=ETOH-sp-HF.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107762/Gau-12057.inp -scrdir=/scratch/cmayne2/107762/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12069.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: AM64L-G09RevA.01 8-May-2009
31-Aug-2015
******************************************
%chk=ETOH-sp-HF.chk
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1GB
---------------------
# HF/6-31G* SCF=Tight
---------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
----------------------------------------------------------------
simtype="Single point calculation" ETOH-sp-HF
----------------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C1 -0.029 0.004 -0.005
H2 -0.497 0.933 0.338
H3 -0.347 -0.799 0.666
H4 -0.392 -0.212 -1.012
C5 1.485 0.138 -0.017
H6 1.862 0.344 0.995
H7 1.949 -0.791 -0.356
O8 1.933 1.133 -0.94
H9 1.574 1.984 -0.636
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
6 7 8 9
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.210536 -0.242467 -0.021900
2 1 0 1.263594 -0.961190 0.802925
3 1 0 2.084766 0.411157 0.046453
4 1 0 1.254965 -0.795320 -0.962567
5 6 0 -0.078194 0.560434 0.047518
6 1 0 -0.127386 1.130458 0.986326
7 1 0 -0.126632 1.278691 -0.774077
8 8 0 -1.236912 -0.261068 -0.111123
9 1 0 -1.248063 -0.883049 0.636215
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1514023 9.2079169 8.1293743
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5379498552 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=2215721.
SCF Done: E(RHF) = -154.074091730 A.U. after 12 cycles
Convg = 0.4047D-08 -V/T = 2.0022
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.55743 -11.27530 -11.21999 -1.34748 -1.01129
Alpha occ. eigenvalues -- -0.84411 -0.68121 -0.61841 -0.60184 -0.54265
Alpha occ. eigenvalues -- -0.52331 -0.47933 -0.43867
Alpha virt. eigenvalues -- 0.21938 0.27006 0.29426 0.30675 0.31627
Alpha virt. eigenvalues -- 0.34046 0.39929 0.42129 0.72701 0.75069
Alpha virt. eigenvalues -- 0.78861 0.81073 0.89840 0.91727 1.07073
Alpha virt. eigenvalues -- 1.13200 1.15167 1.17476 1.17876 1.19688
Alpha virt. eigenvalues -- 1.22664 1.27808 1.30306 1.42330 1.61398
Alpha virt. eigenvalues -- 1.72166 1.78275 1.83587 2.04113 2.10872
Alpha virt. eigenvalues -- 2.21651 2.27369 2.41453 2.47047 2.53929
Alpha virt. eigenvalues -- 2.62305 2.70057 2.74536 2.84842 2.98724
Alpha virt. eigenvalues -- 3.18358 4.14088 4.59571 4.81755
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.163576 0.385569 0.374248 0.387666 0.341351 -0.054169
2 H 0.385569 0.554519 -0.026315 -0.028748 -0.036451 -0.004408
3 H 0.374248 -0.026315 0.543590 -0.023254 -0.032043 0.001042
4 H 0.387666 -0.028748 -0.023254 0.519330 -0.035322 0.004666
5 C 0.341351 -0.036451 -0.032043 -0.035322 4.758788 0.397876
6 H -0.054169 -0.004408 0.001042 0.004666 0.397876 0.592138
7 H -0.044227 0.004201 -0.000854 -0.004367 0.408227 -0.037388
8 O -0.050474 -0.000766 0.003114 0.001866 0.217945 -0.036206
9 H -0.003751 0.003598 -0.000043 -0.000439 -0.027268 -0.004724
7 8 9
1 C -0.044227 -0.050474 -0.003751
2 H 0.004201 -0.000766 0.003598
3 H -0.000854 0.003114 -0.000043
4 H -0.004367 0.001866 -0.000439
5 C 0.408227 0.217945 -0.027268
6 H -0.037388 -0.036206 -0.004724
7 H 0.535887 -0.038169 0.005861
8 O -0.038169 8.382930 0.256009
9 H 0.005861 0.256009 0.341535
Mulliken atomic charges:
1
1 C -0.499790
2 H 0.148801
3 H 0.160514
4 H 0.178602
5 C 0.006898
6 H 0.141173
7 H 0.170830
8 O -0.736250
9 H 0.429222
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.011874
5 C 0.318901
8 O -0.307028
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 194.8716
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.3748 Y= -0.1139 Z= 1.3432 Tot= 1.9255
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.5880 YY= -18.5533 ZZ= -19.0284
XY= 1.0075 XZ= -2.0072 YZ= -1.5137
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5314 YY= 1.5033 ZZ= 1.0282
XY= 1.0075 XZ= -2.0072 YZ= -1.5137
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.6452 YYY= -2.0770 ZZZ= 0.5449 XYY= -3.2680
XXY= -1.1899 XXZ= 2.5330 XZZ= -2.6154 YZZ= -1.0833
YYZ= 1.0204 XYZ= 1.9102
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -162.3637 YYYY= -54.6116 ZZZZ= -32.9788 XXXY= 6.7320
XXXZ= -3.5978 YYYX= 4.1504 YYYZ= -2.3389 ZZZX= -1.7408
ZZZY= -1.1849 XXYY= -33.0456 XXZZ= -31.2502 YYZZ= -12.9693
XXYZ= -2.2895 YYXZ= -1.5084 ZZXY= 0.7638
N-N= 8.153794985522D+01 E-N=-5.246726999662D+02 KE= 1.537306312976D+02
1\1\GINC-COMPUTE-3-12\SP\RHF\6-31G(d)\C2H6O1\CMAYNE2\31-Aug-2015\0\\#
HF/6-31G* SCF=Tight\\ simtype="Single point calculation" ETOH-sp-HF\\0,1\C,0,-0.0289999992,0.0040000002,-0.0049999999\H,0,
-0.4970000088,0.9330000281,0.3379999995\H,0,-0.3470000029,-0.799000024
8,0.6660000086\H,0,-0.3919999897,-0.2119999975,-1.0119999647\C,0,1.485
0000143,0.1379999965,-0.0170000009\H,0,1.8619999886,0.3440000117,0.995
0000048\H,0,1.949000001,-0.7910000086,-0.3560000062\O,0,1.9329999685,1
.1330000162,-0.9399999976\H,0,1.574000001,1.9839999676,-0.6359999776\\
Version=AM64L-G09RevA.01\State=1-A\HF=-154.0740917\RMSD=4.047e-09\Dipo
le=-0.462529,0.0823437,0.5942598\Quadrupole=-1.5463183,2.4811497,-0.93
48314,-0.6573591,1.1452568,0.536726\PG=C01 [X(C2H6O1)]\\@
SI MONUMENTUM REQUIRIS, CIRCUMSPICE
-- FROM SIR CHRISTOPHER WREN'S TOMBSTONE
Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:08:40 2015.