File1BH3MO
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72537/Gau-17717.inp -scrdir=/home/scan-user-1/run/72537/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17718.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 C.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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
22-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3883235.cx1b/rwf
---------------------------------------------------
# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity
---------------------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1,7;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
B 0. 0. 0.
H 0. 1.19231 0.
H 1.03257 -0.59616 0.
H -1.03257 -0.59616 0.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192313 0.000000
3 1 0 1.032574 -0.596157 0.000000
4 1 0 -1.032574 -0.596157 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.192313 0.000000
3 H 1.192313 2.065147 0.000000
4 H 1.192313 2.065147 2.065147 0.000000
Stoichiometry BH3
Framework group D3H[O(B),3C2(H)]
Deg. of freedom 1
Full point group D3H NOp 12
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 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192313 0.000000
3 1 0 -1.032574 -0.596157 0.000000
4 1 0 1.032574 -0.596157 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 235.1581324 235.1581324 117.5790662
Standard basis: 6-31G(d,p) (6D, 7F)
There are 15 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4260848988 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 15 2 8 5
NBsUse= 30 1.00D-06 NBFU= 15 2 8 5
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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 (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E')
(E') (A1') (E") (E") (A1') (E') (E') (A2') (A2")
(E") (E") (E') (E') (A1') (E') (E') (A1')
The electronic state of the initial guess is 1-A1'.
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=1020667.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.6153236276 A.U. after 9 cycles
Convg = 0.1319D-08 -V/T = 2.0113
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1') (A1') (E') (E')
Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E')
(E') (A1') (E") (E") (A1') (E') (E') (A2') (A2")
(E") (E") (E') (E') (A1') (E') (E') (A1')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079
Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115
Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329
Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57604 1.62063
Alpha virt. eigenvalues -- 1.62063 2.00618 2.21193 2.39235 2.39235
Alpha virt. eigenvalues -- 2.55216 2.55216 3.00185 3.24490 3.24490
Alpha virt. eigenvalues -- 3.46266
Molecular Orbital Coefficients:
1 2 3 4 5
(A1')--O (A1')--O (E')--O (E')--O (A2")--V
Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605
1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000
2 2S 0.05462 0.33252 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.40983 0.00000
4 2PY 0.00000 0.00000 0.40983 0.00000 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410
6 3S -0.01701 0.27981 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.12740 0.00000
8 3PY 0.00000 0.00000 0.12740 0.00000 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547
10 4XX -0.00974 0.00898 -0.02255 0.00000 0.00000
11 4YY -0.00974 0.00898 0.02255 0.00000 0.00000
12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 -0.02604 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00070 0.16257 0.28054 0.00000 0.00000
17 2S 0.00307 0.11350 0.29213 0.00000 0.00000
18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000
19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424
21 3 H 1S -0.00070 0.16257 -0.14027 -0.24296 0.00000
22 2S 0.00307 0.11350 -0.14607 -0.25299 0.00000
23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000
24 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424
26 4 H 1S -0.00070 0.16257 -0.14027 0.24296 0.00000
27 2S 0.00307 0.11350 -0.14607 0.25299 0.00000
28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000
29 3PY 0.00016 0.00511 0.00228 0.00620 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424
6 7 8 9 10
(A1')--V (E')--V (E')--V (E')--V (E')--V
Eigenvalues -- 0.16839 0.17929 0.17929 0.38115 0.38115
1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000
2 2S 0.24494 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.31842 0.00000 -0.98422
4 2PY 0.00000 -0.31842 0.00000 -0.98422 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 2.57148 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 1.84725 0.00000 1.34059
8 3PY 0.00000 -1.84725 0.00000 1.34059 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00874 -0.02907 0.00000 0.03335 0.00000
11 4YY 0.00874 0.02907 0.00000 -0.03335 0.00000
12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.03357 0.00000 0.03851
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.07810 0.11077 0.00000 -0.22067 0.00000
17 2S -1.26387 1.91880 0.00000 -0.10052 0.00000
18 3PX 0.00000 0.00000 0.02363 0.00000 0.00416
19 3PY -0.00565 0.00364 0.00000 0.03947 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.07810 -0.05538 0.09593 0.11033 0.19111
22 2S -1.26387 -0.95940 1.66173 0.05026 0.08705
23 3PX 0.00489 0.01181 0.00317 0.01529 0.03064
24 3PY 0.00282 -0.01681 -0.01181 0.01299 0.01529
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.07810 -0.05538 -0.09593 0.11033 -0.19111
27 2S -1.26387 -0.95940 -1.66173 0.05026 -0.08705
28 3PX -0.00489 -0.01181 0.00317 -0.01529 0.03064
29 3PY 0.00282 -0.01681 0.01181 0.01299 -0.01529
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(A2")--V (A1')--V (E')--V (E')--V (A1')--V
Eigenvalues -- 0.44414 0.47384 0.90329 0.90329 0.91301
1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073
2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815
3 2PX 0.00000 0.00000 0.00000 -0.59259 0.00000
4 2PY 0.00000 0.00000 0.59259 0.00000 0.00000
5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 2.74754 0.00000 0.00000 3.38218
7 3PX 0.00000 0.00000 0.00000 1.46016 0.00000
8 3PY 0.00000 0.00000 -1.46016 0.00000 0.00000
9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 -0.14030 0.37090 0.00000 0.15901
11 4YY 0.00000 -0.14030 -0.37090 0.00000 0.15901
12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095
13 4XY 0.00000 0.00000 0.00000 -0.42827 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00000 -0.28177 -0.84359 0.00000 0.61223
17 2S 0.00000 -0.36585 1.87719 0.00000 -1.40627
18 3PX 0.00000 0.00000 0.00000 -0.04950 0.00000
19 3PY 0.00000 -0.00436 -0.07701 0.00000 0.05326
20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000
21 3 H 1S 0.00000 -0.28177 0.42179 -0.73057 0.61223
22 2S 0.00000 -0.36585 -0.93860 1.62570 -1.40627
23 3PX 0.00000 0.00377 -0.05478 0.04538 -0.04612
24 3PY 0.00000 0.00218 0.01787 0.05478 -0.02663
25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000
26 4 H 1S 0.00000 -0.28177 0.42179 0.73057 0.61223
27 2S 0.00000 -0.36585 -0.93860 -1.62570 -1.40627
28 3PX 0.00000 -0.00377 0.05478 0.04538 0.04612
29 3PY 0.00000 0.00218 0.01787 -0.05478 -0.02663
30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(E")--V (E")--V (A1')--V (E')--V (E')--V
Eigenvalues -- 1.17085 1.17085 1.57604 1.62063 1.62063
1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000
2 2S 0.00000 0.00000 -0.01254 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 -0.18691 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18691
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 -0.40440 0.00000
8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40440
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 -0.42597 0.00000 0.69910
11 4YY 0.00000 0.00000 -0.42597 0.00000 -0.69910
12 4ZZ 0.00000 0.00000 1.08900 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.80725 0.00000
14 4XZ 0.86906 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.86906 0.00000 0.00000 0.00000
16 2 H 1S 0.00000 0.00000 0.41366 0.00000 0.74548
17 2S 0.00000 0.00000 0.00187 0.00000 -0.11379
18 3PX 0.00000 0.00000 0.00000 0.28430 0.00000
19 3PY 0.00000 0.00000 0.07636 0.00000 0.15179
20 3PZ 0.00000 0.22780 0.00000 0.00000 0.00000
21 3 H 1S 0.00000 0.00000 0.41366 -0.64561 -0.37274
22 2S 0.00000 0.00000 0.00187 0.09855 0.05690
23 3PX 0.00000 0.00000 -0.06613 0.18492 -0.05738
24 3PY 0.00000 0.00000 -0.03818 -0.05738 0.25117
25 3PZ -0.19728 -0.11390 0.00000 0.00000 0.00000
26 4 H 1S 0.00000 0.00000 0.41366 0.64561 -0.37274
27 2S 0.00000 0.00000 0.00187 -0.09855 0.05690
28 3PX 0.00000 0.00000 0.06613 0.18492 0.05738
29 3PY 0.00000 0.00000 -0.03818 0.05738 0.25117
30 3PZ 0.19728 -0.11390 0.00000 0.00000 0.00000
21 22 23 24 25
(A2')--V (A2")--V (E")--V (E")--V (E')--V
Eigenvalues -- 2.00618 2.21193 2.39235 2.39235 2.55216
1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29797
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.17266 0.00000 0.00000 0.00000
6 3S 0.00000 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47791
8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 -0.20020 0.00000 0.00000 0.00000
10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000
11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000
12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39802
14 4XZ 0.00000 0.00000 0.61576 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 -0.61576 0.00000
16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
17 2S 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PX 0.57797 0.00000 0.00000 0.00000 0.80717
19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 3PZ 0.00000 0.60453 0.00000 0.83938 0.00000
21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12519
22 2S 0.00000 0.00000 0.00000 0.00000 -0.51319
23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501
24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49778
25 3PZ 0.00000 0.60453 0.72693 -0.41969 0.00000
26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12519
27 2S 0.00000 0.00000 0.00000 0.00000 0.51319
28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501
29 3PY -0.50054 0.00000 0.00000 0.00000 0.49778
30 3PZ 0.00000 0.60453 -0.72693 -0.41969 0.00000
26 27 28 29 30
(E')--V (A1')--V (E')--V (E')--V (A1')--V
Eigenvalues -- 2.55216 3.00185 3.24490 3.24490 3.46266
1 1 B 1S 0.00000 -0.13586 0.00000 0.00000 -0.45577
2 2S 0.00000 1.19266 0.00000 0.00000 4.04083
3 2PX 0.00000 0.00000 -0.97605 0.00000 0.00000
4 2PY -0.29797 0.00000 0.00000 0.97605 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S 0.00000 0.84630 0.00000 0.00000 0.72675
7 3PX 0.00000 0.00000 -0.18138 0.00000 0.00000
8 3PY -0.47791 0.00000 0.00000 0.18138 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX -0.34469 0.13894 0.00000 -0.94167 -2.35330
11 4YY 0.34469 0.13894 0.00000 0.94167 -2.35330
12 4ZZ 0.00000 -0.79557 0.00000 0.00000 -1.89166
13 4XY 0.00000 0.00000 1.08735 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.14455 -0.24770 0.00000 -0.66373 0.31083
17 2S 0.59258 -0.45664 0.00000 -0.39136 -0.16885
18 3PX 0.00000 0.00000 -0.30366 0.00000 0.00000
19 3PY -0.34241 0.74034 0.00000 1.07816 -0.30177
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S 0.07228 -0.24770 -0.57481 0.33187 0.31083
22 2S -0.29629 -0.45664 -0.33893 0.19568 -0.16885
23 3PX -0.49778 -0.64115 -0.88453 0.33537 0.26134
24 3PY 0.51977 -0.37017 -0.33537 0.49728 0.15088
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S 0.07228 -0.24770 0.57481 0.33187 0.31083
27 2S -0.29629 -0.45664 0.33893 0.19568 -0.16885
28 3PX 0.49778 0.64115 -0.88453 -0.33537 -0.26134
29 3PY 0.51977 -0.37017 0.33537 0.49728 0.15088
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 B 1S 2.05024
2 2S -0.02415 0.22711
3 2PX 0.00000 0.00000 0.33592
4 2PY 0.00000 0.00000 0.00000 0.33592
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S -0.14533 0.18423 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000
11 4YY -0.02293 0.00491 0.00000 0.01848 0.00000
12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.06620 0.10804 0.00000 0.22995 0.00000
17 2S -0.03916 0.07582 0.00000 0.23945 0.00000
18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000
19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.06620 0.10804 -0.19914 -0.11498 0.00000
22 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000
23 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000
24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.06620 0.10804 0.19914 -0.11498 0.00000
27 2S -0.03916 0.07582 0.20737 -0.11972 0.00000
28 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000
29 3PY -0.00172 0.00341 0.00509 0.00187 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 3S 0.15716
7 3PX 0.00000 0.03246
8 3PY 0.00000 0.00000 0.03246
9 3PZ 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137
11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067
12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004
13 4XY 0.00000 -0.00664 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.09100 0.00000 0.07148 0.00000 -0.00972
17 2S 0.06341 0.00000 0.07443 0.00000 -0.01120
18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000
19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S 0.09100 -0.06191 -0.03574 0.00000 0.00926
22 2S 0.06341 -0.06446 -0.03722 0.00000 0.00857
23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043
24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S 0.09100 0.06191 -0.03574 0.00000 0.00926
27 2S 0.06341 0.06446 -0.03722 0.00000 0.00857
28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043
29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00137
12 4ZZ -0.00004 0.00056
13 4XY 0.00000 0.00000 0.00136
14 4XZ 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000
17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000
18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000
19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000
22 2S -0.00461 -0.00309 0.01318 0.00000 0.00000
23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000
24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000
27 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000
28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000
29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 H 1S 0.21027
17 2S 0.20081 0.19646
18 3PX 0.00000 0.00000 0.00007
19 3PY -0.00807 -0.00727 0.00000 0.00035
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.02584 -0.04505 -0.00285 -0.00095 0.00000
22 2S -0.04505 -0.05956 -0.00297 0.00015 0.00000
23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000
24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.02584 -0.04505 0.00285 -0.00095 0.00000
27 2S -0.04505 -0.05956 0.00297 0.00015 0.00000
28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000
29 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21027
22 2S 0.20081 0.19646
23 3PX 0.00699 0.00629 0.00028
24 3PY 0.00403 0.00363 0.00012 0.00014
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.02584 -0.04505 0.00224 -0.00200 0.00000
27 2S -0.04505 -0.05956 0.00135 -0.00265 0.00000
28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000
29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21027
27 2S 0.20081 0.19646
28 3PX -0.00699 -0.00629 0.00028
29 3PY 0.00403 0.00363 -0.00012 0.00014
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 B 1S 2.05024
2 2S -0.00538 0.22711
3 2PX 0.00000 0.00000 0.33592
4 2PY 0.00000 0.00000 0.00000 0.33592
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 3S -0.02888 0.15618 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000
11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000
12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00196 0.03034 0.00000 0.09266 0.00000
17 2S -0.00421 0.03986 0.00000 0.08682 0.00000
18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000
19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000
22 2S -0.00421 0.03986 0.06511 0.02170 0.00000
23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000
24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000
27 2S -0.00421 0.03986 0.06511 0.02170 0.00000
28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000
29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 3S 0.15716
7 3PX 0.00000 0.03246
8 3PY 0.00000 0.00000 0.03246
9 3PZ 0.00000 0.00000 0.00000 0.00000
10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137
11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022
12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.03080 0.00000 0.03288 0.00000 -0.00094
17 2S 0.04375 0.00000 0.04613 0.00000 -0.00395
18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353
22 2S 0.04375 0.03460 0.01153 0.00000 0.00381
23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009
24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353
27 2S 0.04375 0.03460 0.01153 0.00000 0.00381
28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009
29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 4YY 0.00137
12 4ZZ -0.00001 0.00056
13 4XY 0.00000 0.00000 0.00136
14 4XZ 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000
17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000
18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000
19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000
22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000
23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000
24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000
27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000
28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000
29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2 H 1S 0.21027
17 2S 0.13219 0.19646
18 3PX 0.00000 0.00000 0.00007
19 3PY 0.00000 0.00000 0.00000 0.00035
20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000
22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000
23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000
24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000
27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000
28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000
29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3 H 1S 0.21027
22 2S 0.13219 0.19646
23 3PX 0.00000 0.00000 0.00028
24 3PY 0.00000 0.00000 0.00000 0.00014
25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000
27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000
28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000
29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 4 H 1S 0.21027
27 2S 0.13219 0.19646
28 3PX 0.00000 0.00000 0.00028
29 3PY 0.00000 0.00000 0.00000 0.00014
30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
1
1 1 B 1S 1.99154
2 2S 0.59341
3 2PX 0.67456
4 2PY 0.67456
5 2PZ 0.00000
6 3S 0.51260
7 3PX 0.21654
8 3PY 0.21654
9 3PZ 0.00000
10 4XX 0.01591
11 4YY 0.01591
12 4ZZ -0.01713
13 4XY 0.01102
14 4XZ 0.00000
15 4YZ 0.00000
16 2 H 1S 0.52493
17 2S 0.50041
18 3PX 0.00114
19 3PY 0.00502
20 3PZ 0.00000
21 3 H 1S 0.52493
22 2S 0.50041
23 3PX 0.00405
24 3PY 0.00211
25 3PZ 0.00000
26 4 H 1S 0.52493
27 2S 0.50041
28 3PX 0.00405
29 3PY 0.00211
30 3PZ 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.673016 0.410816 0.410816 0.410816
2 H 0.410816 0.671540 -0.025422 -0.025422
3 H 0.410816 -0.025422 0.671540 -0.025422
4 H 0.410816 -0.025422 -0.025422 0.671540
Mulliken atomic charges:
1
1 B 0.094537
2 H -0.031512
3 H -0.031512
4 H -0.031512
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 33.8254
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.0170 YY= -9.0170 ZZ= -6.9774
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6799 YY= -0.6799 ZZ= 1.3597
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.5338 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0904 YYZZ= -5.0904
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.426084898838D+00 E-N=-7.542494226951D+01 KE= 2.631795895391D+01
Symmetry A1 KE= 2.486141547424D+01
Symmetry A2 KE= 5.914872815168D-34
Symmetry B1 KE= 1.456543479667D+00
Symmetry B2 KE= 3.774437147235D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1')--O -6.771398 10.797554
2 (A1')--O -0.512538 0.904882
3 (E')--O -0.350795 0.728272
4 (E')--O -0.350795 0.728272
5 (A2")--V -0.066053 0.640360
6 (A1')--V 0.168394 0.935052
7 (E')--V 0.179292 0.644589
8 (E')--V 0.179292 0.644589
9 (E')--V 0.381145 1.276267
10 (E')--V 0.381145 1.276267
11 (A2")--V 0.444137 1.575603
12 (A1')--V 0.473840 1.100121
13 (E')--V 0.903290 2.068417
14 (E')--V 0.903290 2.068417
15 (A1')--V 0.913015 2.206191
16 (E")--V 1.170852 1.998406
17 (E")--V 1.170852 1.998406
18 (A1')--V 1.576036 2.551421
19 (E')--V 1.620629 2.662761
20 (E')--V 1.620629 2.662761
21 (A2')--V 2.006181 2.767807
22 (A2")--V 2.211925 2.992414
23 (E")--V 2.392350 3.186758
24 (E")--V 2.392350 3.186758
25 (E')--V 2.552155 3.394173
26 (E')--V 2.552155 3.394173
27 (A1')--V 3.001847 4.298288
28 (E')--V 3.244904 4.546155
29 (E')--V 3.244904 4.546155
30 (A1')--V 3.462663 7.477887
Total kinetic energy from orbitals= 2.631795895391D+01
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: Title Card Required
Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 B 1 S Cor( 1S) 1.99964 -6.68890
2 B 1 S Val( 2S) 0.98292 -0.10395
3 B 1 S Ryd( 3S) 0.00000 0.54800
4 B 1 S Ryd( 4S) 0.00000 3.40509
5 B 1 px Val( 2p) 0.85872 0.10696
6 B 1 px Ryd( 3p) 0.00000 0.37501
7 B 1 py Val( 2p) 0.85872 0.10696
8 B 1 py Ryd( 3p) 0.00000 0.37501
9 B 1 pz Val( 2p) 0.00000 -0.03568
10 B 1 pz Ryd( 3p) 0.00000 0.41588
11 B 1 dxy Ryd( 3d) 0.00103 2.01324
12 B 1 dxz Ryd( 3d) 0.00000 1.39254
13 B 1 dyz Ryd( 3d) 0.00000 1.39254
14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01324
15 B 1 dz2 Ryd( 3d) 0.00060 1.67362
16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89182 20 H 2 pz Ryd( 2p) 0.00000 2.18371
21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73382 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371
26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73382 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
B 1 0.29733 1.99964 2.70037 0.00266 4.70267
H 2 -0.09911 0.00000 1.09852 0.00059 1.09911
H 3 -0.09911 0.00000 1.09852 0.00059 1.09911
H 4 -0.09911 0.00000 1.09852 0.00059 1.09911
=======================================================================
* Total * 0.00000 1.99964 5.99594 0.00442 8.00000
Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
B 1 [core]2S( 0.98)2p( 1.72)
H 2 1S( 1.10)
H 3 1S( 1.10)
H 4 1S( 1.10)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 7.99444 0.00556 1 3 0 0 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.069% of 8) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99827) BD ( 1) B 1 - H 2
( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 0.0000
0.0000 0.8160 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0282 -0.0142
( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 0.0000 -0.0202 0.0000
2. (1.99827) BD ( 1) B 1 - H 3
( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 -0.7067
0.0000 -0.4080 0.0000 0.0000 0.0000
0.0245 0.0000 0.0000 0.0141 -0.0142
( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 0.0175 0.0101 0.0000
3. (1.99827) BD ( 1) B 1 - H 4
( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 0.7067
0.0000 -0.4080 0.0000 0.0000 0.0000
-0.0245 0.0000 0.0000 0.0141 -0.0142
( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 -0.0175 0.0101 0.0000
4. (1.99964) CR ( 1) B 1 s(100.00%)
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
5. (0.00000) LP*( 1) B 1 s(100.00%)
6. (0.00000) RY*( 1) B 1 s(100.00%)
7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%)
8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%)
9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%)
10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%)
11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%)
12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%)
15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%)
16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%)
-0.0013 0.9976 0.0000 -0.0690 0.0000
17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%)
19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%)
20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%)
-0.0013 0.9976 0.0598 0.0345 0.0000
21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%)
22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%)
23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%)
24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%)
-0.0013 0.9976 -0.0598 0.0345 0.0000
25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%)
26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%)
27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%)
28. (0.00171) BD*( 1) B 1 - H 2
( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 0.0000
0.0000 0.8160 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 -0.0282 -0.0142
( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 0.0000 -0.0202 0.0000
29. (0.00171) BD*( 1) B 1 - H 3
( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 -0.7067
0.0000 -0.4080 0.0000 0.0000 0.0000
0.0245 0.0000 0.0000 0.0141 -0.0142
( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 0.0175 0.0101 0.0000
30. (0.00171) BD*( 1) B 1 - H 4
( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%)
0.0000 0.5772 0.0000 0.0000 0.7067
0.0000 -0.4080 0.0000 0.0000 0.0000
-0.0245 0.0000 0.0000 0.0141 -0.0142
( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%)
0.9998 -0.0001 -0.0175 0.0101 0.0000
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
None exceeding thresholds
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H3B)
1. BD ( 1) B 1 - H 2 1.99827 -0.43089 29(g),30(g)
2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g)
3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g)
4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v)
5. LP*( 1) B 1 0.00000 0.54800
6. RY*( 1) B 1 0.00000 3.40509
7. RY*( 2) B 1 0.00000 0.37501
8. RY*( 3) B 1 0.00000 0.37501
9. RY*( 4) B 1 0.00000 -0.03568
10. RY*( 5) B 1 0.00000 0.41588
11. RY*( 6) B 1 0.00000 2.00290
12. RY*( 7) B 1 0.00000 1.39254
13. RY*( 8) B 1 0.00000 1.39254
14. RY*( 9) B 1 0.00000 2.00290
15. RY*( 10) B 1 0.00001 1.66962
16. RY*( 1) H 2 0.00013 0.75929
17. RY*( 2) H 2 0.00001 2.25982
18. RY*( 3) H 2 0.00000 2.86992
19. RY*( 4) H 2 0.00000 2.18371
20. RY*( 1) H 3 0.00013 0.75929
21. RY*( 2) H 3 0.00000 2.71792
22. RY*( 3) H 3 0.00001 2.41183
23. RY*( 4) H 3 0.00000 2.18371
24. RY*( 1) H 4 0.00013 0.75929
25. RY*( 2) H 4 0.00000 2.71792
26. RY*( 3) H 4 0.00001 2.41183
27. RY*( 4) H 4 0.00000 2.18371
28. BD*( 1) B 1 - H 2 0.00171 0.43842
29. BD*( 1) B 1 - H 3 0.00171 0.43842
30. BD*( 1) B 1 - H 4 0.00171 0.43842
-------------------------------
Total Lewis 7.99444 ( 99.9305%)
Valence non-Lewis 0.00514 ( 0.0643%)
Rydberg non-Lewis 0.00042 ( 0.0052%)
-------------------------------
Total unit 1 8.00000 (100.0000%)
Charge unit 1 0.00000
1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\22-Feb-2013
\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Card Re
quired\\0,1\B,0,0.,0.,0.\H,0,0.,1.19231332,0.\H,0,1.03257362,-0.596156
66,0.\H,0,-1.03257362,-0.59615666,0.\\Version=EM64L-G09RevC.01\State=1
-A1'\HF=-26.6153236\RMSD=1.319e-09\Dipole=0.,0.,0.\Quadrupole=-0.50546
89,-0.5054689,1.0109378,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@
The lyf so short, the craft so long to lerne.
-- Chaucer
Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Feb 22 13:49:55 2013.