LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-03 20:54:00 +01:00
Code Issues Releases Wiki Activity
TApplencourt-patch-2
quantum_package/tests/input/h2o.log

618 lines
36 KiB
Plaintext
Raw Permalink Normal View History

Improved tests
2016-01-05 01:04:46 +01:00
Entering Gaussian System, Link 0=g09
Initial command:
/usr/local/g09/l1.exe "/home/scemama/quantum_package/test/input/Gau-21007.inp" -scrdir="/home/scemama/quantum_package/test/input/"
Entering Link 1 = /usr/local/g09/l1.exe PID= 21009.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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.
Gaussian, Inc.
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
Gaussian, Inc. access to this program. By using this program,
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
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.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, T. Keith, 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, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Jan-2016
******************************************
--------------------------
# cc-pvdz gfprint pop=full
--------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,24=100,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
-----
Water
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 0.751 0.194 0.
O 0. -0.388 0.
H -0.751 0.194 0.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.751000 0.194000 0.000000
2 8 0 0.000000 -0.388000 0.000000
3 1 0 -0.751000 0.194000 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 H 0.000000
2 O 0.950118 0.000000
3 H 1.502000 0.950118 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.751000 -0.465600
2 8 0 0.000000 0.000000 0.116400
3 1 0 0.000000 -0.751000 -0.465600
---------------------------------------------------------------------
Rotational constants (GHZ): 833.4921067 444.5516057 289.9198601
Standard basis: CC-pVDZ (5D, 7F)
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.419184325797 -0.879856487472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 1.419184325797 -0.879856487472
0.1220000000D+00 0.1000000000D+01
Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 1.419184325797 -0.879856487472
0.7270000000D+00 0.1000000000D+01
Atom O2 Shell 4 S 7 bf 6 - 6 0.000000000000 0.000000000000 0.219964121868
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 5 S 7 bf 7 - 7 0.000000000000 0.000000000000 0.219964121868
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 6 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.219964121868
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 7 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.219964121868
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.219964121868
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 9 D 1 bf 15 - 19 0.000000000000 0.000000000000 0.219964121868
0.1185000000D+01 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.419184325797 -0.879856487472
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.419184325797 -0.879856487472
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.419184325797 -0.879856487472
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2636625387 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 24 RedAO= T EigKep= 5.29D-02 NBF= 11 2 4 7
NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=899045.
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.
SCF Done: E(RHF) = -76.0270218692 A.U. after 10 cycles
NFock= 10 Conv=0.37D-08 -V/T= 2.0001
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369
Alpha virt. eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305
Alpha virt. eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576
Alpha virt. eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235
Alpha virt. eigenvalues -- 3.34575 3.52032 3.87326 4.15604
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.54920 -1.34040 -0.70302 -0.56802 -0.49369
1 1 H 1S -0.00028 0.19664 0.32943 -0.20637 0.00000
2 2S 0.00042 0.00987 0.08843 -0.03877 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.03138
4 3PY 0.00059 -0.03777 -0.02324 0.03180 0.00000
5 3PZ -0.00050 0.02069 0.03278 0.00778 0.00000
6 2 O 1S 0.99709 -0.20851 0.00000 -0.07051 0.00000
7 2S 0.01533 0.44166 0.00000 0.15096 0.00000
8 3S -0.00262 0.37055 0.00000 0.35244 0.00000
9 4PX 0.00000 0.00000 0.00000 0.00000 0.63093
10 4PY 0.00000 0.00000 0.49100 0.00000 0.00000
11 4PZ -0.00179 -0.08026 0.00000 0.54612 0.00000
12 5PX 0.00000 0.00000 0.00000 0.00000 0.49530
13 5PY 0.00000 0.00000 0.21981 0.00000 0.00000
14 5PZ 0.00046 0.01423 0.00000 0.36440 0.00000
15 6D 0 0.00001 0.00126 0.00000 -0.01798 0.00000
16 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01831
17 6D-1 0.00000 0.00000 -0.02712 0.00000 0.00000
18 6D+2 -0.00015 -0.00309 0.00000 0.00460 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.00028 0.19664 -0.32943 -0.20637 0.00000
21 2S 0.00042 0.00987 -0.08843 -0.03877 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.03138
23 3PY -0.00059 0.03777 -0.02324 -0.03180 0.00000
24 3PZ -0.00050 0.02069 -0.03278 0.00778 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.18675 0.25729 0.79428 0.86143 1.16305
1 1 H 1S -0.05736 0.02438 0.94544 0.77982 0.56148
2 2S -0.83228 1.45858 -0.67483 -0.54297 0.11259
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY 0.01819 -0.02133 0.07599 0.30237 -0.08600
5 3PZ -0.01667 0.01785 -0.15491 -0.06066 0.24578
6 2 O 1S -0.08470 0.00000 0.00000 0.05179 0.04908
7 2S 0.07170 0.00000 0.00000 -0.25498 -0.11616
8 3S 1.00958 0.00000 0.00000 0.32136 -0.76806
9 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 4PY 0.00000 -0.28107 -0.26539 0.00000 0.00000
11 4PZ -0.18794 0.00000 0.00000 0.33069 -0.75153
12 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 5PY 0.00000 -0.67110 -0.47510 0.00000 0.00000
14 5PZ -0.33396 0.00000 0.00000 -0.01731 1.29116
15 6D 0 0.00754 0.00000 0.00000 0.00137 -0.01192
16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D-1 0.00000 0.02180 -0.11235 0.00000 0.00000
18 6D+2 -0.01036 0.00000 0.00000 -0.10806 -0.00658
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.05736 -0.02438 -0.94544 0.77982 0.56148
21 2S -0.83228 -1.45858 0.67483 -0.54297 0.11259
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.01819 -0.02133 0.07599 -0.30237 0.08600
24 3PZ -0.01667 -0.01785 0.15491 -0.06066 0.24578
11 12 13 14 15
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 1.20039 1.25297 1.44294 1.47836 1.67576
1 1 H 1S 0.00000 -0.38329 0.33223 0.00000 0.00000
2 2S 0.00000 -0.83750 -0.21212 0.00000 0.00000
3 3PX 0.00072 0.00000 0.00000 0.68636 0.76853
4 3PY 0.00000 0.30080 -0.32477 0.00000 0.00000
5 3PZ 0.00000 -0.19091 -0.55042 0.00000 0.00000
6 2 O 1S 0.00000 0.00000 0.03828 0.00000 0.00000
7 2S 0.00000 0.00000 -0.52866 0.00000 0.00000
8 3S 0.00000 0.00000 0.51190 0.00000 0.00000
9 4PX -0.96763 0.00000 0.00000 0.00000 -0.03438
10 4PY 0.00000 -0.73129 0.00000 0.00000 0.00000
11 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000
12 5PX 1.03124 0.00000 0.00000 0.00000 -0.62892
13 5PY 0.00000 1.77186 0.00000 0.00000 0.00000
14 5PZ 0.00000 0.00000 0.73469 0.00000 0.00000
15 6D 0 0.00000 0.00000 0.11514 0.00000 0.00000
16 6D+1 0.00401 0.00000 0.00000 0.00000 -0.16015
17 6D-1 0.00000 -0.04687 0.00000 0.00000 0.00000
18 6D+2 0.00000 0.00000 0.00231 0.00000 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.13020 0.00000
20 3 H 1S 0.00000 0.38329 0.33223 0.00000 0.00000
21 2S 0.00000 0.83750 -0.21212 0.00000 0.00000
22 3PX 0.00072 0.00000 0.00000 -0.68636 0.76853
23 3PY 0.00000 0.30080 0.32477 0.00000 0.00000
24 3PZ 0.00000 0.19091 -0.55042 0.00000 0.00000
16 17 18 19 20
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.86568 1.94324 2.46971 2.50865 3.29235
1 1 H 1S -0.84001 -0.38827 -0.30714 -0.48425 0.00000
2 2S -0.39058 -0.09139 -0.32899 -0.15539 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.40419
4 3PY 0.37339 -0.47886 0.72852 0.74408 0.00000
5 3PZ 0.02270 -0.69333 -0.55830 -0.53873 0.00000
6 2 O 1S -0.00133 0.00000 0.00000 -0.05007 0.00000
7 2S -1.59472 0.00000 0.00000 0.76301 0.00000
8 3S 3.05475 0.00000 0.00000 0.77692 0.00000
9 4PX 0.00000 0.00000 0.00000 0.00000 0.00794
10 4PY 0.00000 -0.00344 0.84802 0.00000 0.00000
11 4PZ -0.12317 0.00000 0.00000 -0.67503 0.00000
12 5PX 0.00000 0.00000 0.00000 0.00000 -0.31702
13 5PY 0.00000 0.90137 0.15151 0.00000 0.00000
14 5PZ -0.96855 0.00000 0.00000 -0.17344 0.00000
15 6D 0 -0.11340 0.00000 0.00000 -0.05378 0.00000
16 6D+1 0.00000 0.00000 0.00000 0.00000 1.04510
17 6D-1 0.00000 0.03018 0.14264 0.00000 0.00000
18 6D+2 0.10791 0.00000 0.00000 0.22259 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.84001 0.38827 0.30714 -0.48425 0.00000
21 2S -0.39058 0.09139 0.32899 -0.15539 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.40419
23 3PY -0.37339 -0.47886 0.72852 -0.74408 0.00000
24 3PZ 0.02270 0.69333 0.55830 -0.53873 0.00000
21 22 23 24
(A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 3.34575 3.52032 3.87326 4.15604
1 1 H 1S 0.00000 -0.31669 -1.26352 1.11159
2 2S 0.00000 -0.03908 -0.19214 0.29097
3 3PX -0.37623 0.00000 0.00000 0.00000
4 3PY 0.00000 0.35703 0.62282 -0.61226
5 3PZ 0.00000 0.31793 -0.49973 0.49729
6 2 O 1S 0.00000 -0.01447 -0.06182 0.00000
7 2S 0.00000 -0.15549 -0.15289 0.00000
8 3S 0.00000 0.57546 2.29321 0.00000
9 4PX 0.00000 0.00000 0.00000 0.00000
10 4PY 0.00000 0.00000 0.00000 -0.48554
11 4PZ 0.00000 -0.02517 -0.41868 0.00000
12 5PX 0.00000 0.00000 0.00000 0.00000
13 5PY 0.00000 0.00000 0.00000 -1.15446
14 5PZ 0.00000 -0.54861 -0.92743 0.00000
15 6D 0 0.00000 1.08916 0.13090 0.00000
16 6D+1 0.00000 0.00000 0.00000 0.00000
17 6D-1 0.00000 0.00000 0.00000 1.32912
18 6D+2 0.00000 0.17380 -1.16185 0.00000
19 6D-2 1.06901 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 -0.31669 -1.26352 -1.11159
21 2S 0.00000 -0.03908 -0.19214 -0.29097
22 3PX 0.37623 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.35703 -0.62282 -0.61226
24 3PZ 0.00000 0.31793 -0.49973 -0.49729
Density Matrix:
1 2 3 4 5
1 1 H 1S 0.37956
2 2S 0.07815 0.01884
3 3PX 0.00000 0.00000 0.00197
4 3PY -0.04329 -0.00732 0.00000 0.00596
5 3PZ 0.02653 0.00560 0.00000 -0.00259 0.00313
6 2 O 1S -0.05346 0.00219 0.00000 0.01245 -0.01072
7 2S 0.11138 -0.00297 0.00000 -0.02375 0.02061
8 3S 0.00027 -0.02001 0.00000 -0.00558 0.02082
9 4PX 0.00000 0.00000 0.03959 0.00000 0.00000
10 4PY 0.32350 0.08684 0.00000 -0.02282 0.03219
11 4PZ -0.25697 -0.04393 0.00000 0.04080 0.00517
12 5PX 0.00000 0.00000 0.03108 0.00000 0.00000
13 5PY 0.14483 0.03888 0.00000 -0.01022 0.01441
14 5PZ -0.14480 -0.02797 0.00000 0.02210 0.00626
15 6D 0 0.00792 0.00142 0.00000 -0.00124 -0.00023
16 6D+1 0.00000 0.00000 -0.00115 0.00000 0.00000
17 6D-1 -0.01787 -0.00480 0.00000 0.00126 -0.00178
18 6D+2 -0.00311 -0.00042 0.00000 0.00053 -0.00006
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.05454 -0.03838 0.00000 -0.01267 -0.01667
21 2S -0.03838 -0.01244 0.00000 0.00090 -0.00599
22 3PX 0.00000 0.00000 0.00197 0.00000 0.00000
23 3PY 0.01267 -0.00090 0.00000 -0.00380 -0.00045
24 3PZ -0.01667 -0.00599 0.00000 0.00045 -0.00117
6 7 8 9 10
6 2 O 1S 2.08528
7 2S -0.17489 0.43618
8 3S -0.20945 0.43364 0.52305
9 4PX 0.00000 0.00000 0.00000 0.79614
10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215
11 4PZ -0.04710 0.09393 0.32547 0.00000 0.00000
12 5PX 0.00000 0.00000 0.00000 0.62500 0.00000
13 5PY 0.00000 0.00000 0.00000 0.00000 0.21586
14 5PZ -0.05640 0.12261 0.26740 0.00000 0.00000
15 6D 0 0.00204 -0.00431 -0.01174 0.00000 0.00000
16 6D+1 0.00000 0.00000 0.00000 -0.02311 0.00000
17 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02663
18 6D+2 0.00033 -0.00134 0.00096 0.00000 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.05346 0.11138 0.00027 0.00000 -0.32350
21 2S 0.00219 -0.00297 -0.02001 0.00000 -0.08684
22 3PX 0.00000 0.00000 0.00000 0.03959 0.00000
23 3PY -0.01245 0.02375 0.00558 0.00000 -0.02282
24 3PZ -0.01072 0.02061 0.02082 0.00000 -0.03219
11 12 13 14 15
11 4PZ 0.60938
12 5PX 0.00000 0.49064
13 5PY 0.00000 0.00000 0.09664
14 5PZ 0.39573 0.00000 0.00000 0.26598
15 6D 0 -0.01984 0.00000 0.00000 -0.01306 0.00065
16 6D+1 0.00000 -0.01814 0.00000 0.00000 0.00000
17 6D-1 0.00000 0.00000 -0.01192 0.00000 0.00000
18 6D+2 0.00552 0.00000 0.00000 0.00327 -0.00017
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.25697 0.00000 -0.14483 -0.14480 0.00792
21 2S -0.04393 0.00000 -0.03888 -0.02797 0.00142
22 3PX 0.00000 0.03108 0.00000 0.00000 0.00000
23 3PY -0.04080 0.00000 -0.01022 -0.02210 0.00124
24 3PZ 0.00517 0.00000 -0.01441 0.00626 -0.00023
16 17 18 19 20
16 6D+1 0.00067
17 6D-1 0.00000 0.00147
18 6D+2 0.00000 0.00000 0.00006
19 6D-2 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.01787 -0.00311 0.00000 0.37956
21 2S 0.00000 0.00480 -0.00042 0.00000 0.07815
22 3PX -0.00115 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00126 -0.00053 0.00000 0.04329
24 3PZ 0.00000 0.00178 -0.00006 0.00000 0.02653
21 22 23 24
21 2S 0.01884
22 3PX 0.00000 0.00197
23 3PY 0.00732 0.00000 0.00596
24 3PZ 0.00560 0.00000 0.00259 0.00313
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.37956
2 2S 0.05352 0.01884
3 3PX 0.00000 0.00000 0.00197
4 3PY 0.00000 0.00000 0.00000 0.00596
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00313
6 2 O 1S -0.00272 0.00014 0.00000 -0.00106 -0.00071
7 2S 0.03388 -0.00106 0.00000 0.00859 0.00577
8 3S 0.00013 -0.01302 0.00000 0.00173 0.00501
9 4PX 0.00000 0.00000 0.00793 0.00000 0.00000
10 4PY 0.07296 0.00727 0.00000 0.00370 0.00904
11 4PZ 0.04491 0.00285 0.00000 0.01146 -0.00009
12 5PX 0.00000 0.00000 0.01229 0.00000 0.00000
13 5PY 0.07135 0.01200 0.00000 -0.00079 0.00355
14 5PZ 0.05528 0.00669 0.00000 0.00545 0.00128
15 6D 0 0.00012 0.00000 0.00000 0.00022 0.00005
16 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000
17 6D-1 0.00348 0.00010 0.00000 0.00020 0.00004
18 6D+2 0.00039 0.00001 0.00000 -0.00001 0.00001
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.00681 -0.01195 0.00000 0.00209 0.00000
21 2S -0.01195 -0.00761 0.00000 -0.00016 0.00000
22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000
23 3PY 0.00209 -0.00016 0.00000 0.00099 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
6 7 8 9 10
6 2 O 1S 2.08528
7 2S -0.03938 0.43618
8 3S -0.03850 0.34354 0.52305
9 4PX 0.00000 0.00000 0.00000 0.79614
10 4PY 0.00000 0.00000 0.00000 0.00000 0.48215
11 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 5PX 0.00000 0.00000 0.00000 0.31329 0.00000
13 5PY 0.00000 0.00000 0.00000 0.00000 0.10820
14 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S -0.00272 0.03388 0.00013 0.00000 0.07296
21 2S 0.00014 -0.00106 -0.01302 0.00000 0.00727
22 3PX 0.00000 0.00000 0.00000 0.00793 0.00000
23 3PY -0.00106 0.00859 0.00173 0.00000 0.00370
24 3PZ -0.00071 0.00577 0.00501 0.00000 0.00904
11 12 13 14 15
11 4PZ 0.60938
12 5PX 0.00000 0.49064
13 5PY 0.00000 0.00000 0.09664
14 5PZ 0.19837 0.00000 0.00000 0.26598
15 6D 0 0.00000 0.00000 0.00000 0.00000 0.00065
16 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
18 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
19 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.04491 0.00000 0.07135 0.05528 0.00012
21 2S 0.00285 0.00000 0.01200 0.00669 0.00000
22 3PX 0.00000 0.01229 0.00000 0.00000 0.00000
23 3PY 0.01146 0.00000 -0.00079 0.00545 0.00022
24 3PZ -0.00009 0.00000 0.00355 0.00128 0.00005
16 17 18 19 20
16 6D+1 0.00067
17 6D-1 0.00000 0.00147
18 6D+2 0.00000 0.00000 0.00006
19 6D-2 0.00000 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00348 0.00039 0.00000 0.37956
21 2S 0.00000 0.00010 0.00001 0.00000 0.05352
22 3PX 0.00023 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000
24 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000
21 22 23 24
21 2S 0.01884
22 3PX 0.00000 0.00197
23 3PY 0.00000 0.00000 0.00596
24 3PZ 0.00000 0.00000 0.00000 0.00313
Gross orbital populations:
1
1 1 H 1S 0.69619
2 2S 0.06760
3 3PX 0.02253
4 3PY 0.03835
5 3PZ 0.02702
6 2 O 1S 1.99870
7 2S 0.83469
8 3S 0.81580
9 4PX 1.12530
10 4PY 0.77630
11 4PZ 0.92601
12 5PX 0.82852
13 5PY 0.37705
14 5PZ 0.60175
15 6D 0 0.00141
16 6D+1 0.00113
17 6D-1 0.00912
18 6D+2 0.00085
19 6D-2 0.00000
20 3 H 1S 0.69619
21 2S 0.06760
22 3PX 0.02253
23 3PY 0.03835
24 3PZ 0.02702
Condensed to atoms (all electrons):
1 2 3
1 H 0.516491 0.368645 -0.033447
2 O 0.368645 7.559331 0.368645
3 H -0.033447 0.368645 0.516491
Mulliken charges:
1
1 H 0.148311
2 O -0.296621
3 H 0.148311
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 O 0.000000
Electronic spatial extent (au): <R**2>= 18.6306
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0504 Tot= 2.0504
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.0170 YY= -4.1394 ZZ= -5.8813
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.3377 YY= 1.5398 ZZ= -0.2021
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2054 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3034 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.2707 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8304 YYYY= -5.4619 ZZZZ= -5.7829 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0030 XXZZ= -1.8252 YYZZ= -1.5165
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.263662538697D+00 E-N=-1.992894401430D+02 KE= 7.601675874489D+01
Symmetry A1 KE= 6.796065821176D+01
Symmetry A2 KE= 2.830900309443D-35
Symmetry B1 KE= 4.555880950352D+00
Symmetry B2 KE= 3.500219582782D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.549199 29.200169
2 (A1)--O -1.340404 2.611477
3 (B2)--O -0.703024 1.750110
4 (A1)--O -0.568024 2.168683
5 (B1)--O -0.493693 2.277940
6 (A1)--V 0.186746 0.769854
7 (B2)--V 0.257291 0.751015
8 (B2)--V 0.794278 1.917220
9 (A1)--V 0.861426 2.258716
10 (A1)--V 1.163048 2.989486
11 (B1)--V 1.200386 3.667758
12 (B2)--V 1.252967 2.845942
13 (A1)--V 1.442943 2.225860
14 (A2)--V 1.478361 1.966785
15 (B1)--V 1.675760 2.128393
16 (A1)--V 1.865681 3.518334
17 (B2)--V 1.943242 2.337567
18 (B2)--V 2.469713 4.302650
19 (A1)--V 2.508646 4.514523
20 (B1)--V 3.292350 4.420288
21 (A2)--V 3.345753 4.501105
22 (A1)--V 3.520320 4.698046
23 (A1)--V 3.873260 5.467765
24 (B2)--V 4.156040 5.820990
Total kinetic energy from orbitals= 7.601675874489D+01
1\1\GINC-LPQLX139\SP\RHF\CC-pVDZ\H2O1\SCEMAMA\04-Jan-2016\0\\# cc-pvdz
gfprint pop=full\\Water\\0,1\H,0,0.751,0.194,0.\O,0,0.,-0.388,0.\H,0,
-0.751,0.194,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0270219\RM
SD=3.738e-09\Dipole=0.,0.8066933,0.\Quadrupole=1.1448392,-0.1502634,-0
.9945758,0.,0.,0.\PG=C02V [C2(O1),SGV(H2)]\\@
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.
Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Jan 4 23:00:03 2016.
Reference in New Issue Copy Permalink