HS4018 H2S OPT.LOG
Default is to use a total of 8 processors:
8 via shared-memory
1 via Linda
Entering Link 1 = C:\G09W\l1.exe PID= 3484.
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
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The following legend is applicable only to US Government
contracts under FAR:
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and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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---------------------------------------------------------------
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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business of creating and licensing software in the field of
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---------------------------------------------------------------
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: EM64W-G09RevD.01 13-Apr-2013
15-Mar-2019
******************************************
%chk=H:\Comp Lab\Spring\Lab 2\New folder\H2S\HS4018_H2S_OPT.chk
Default route: MaxDisk=10GB
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine
pop=(full,nbo)
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1,40=1/1,7;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=3,19=2,28=1,40=1/1,7;
99/9=1/99;
----------------
H2S Optimisation
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S 0. 0. -0.08401
H 0. -1.0698 0.67205
H 0. 1.0698 0.67205
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.31 estimate D2E/DX2 !
! R2 R(1,3) 1.31 estimate D2E/DX2 !
! A1 A(2,1,3) 109.5 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 -0.084007
2 1 0 0.000000 -1.069800 0.672054
3 1 0 0.000000 1.069800 0.672054
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.310000 0.000000
3 H 1.310000 2.139601 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.084007
2 1 0 0.000000 1.069800 -0.672054
3 1 0 0.000000 -1.069800 -0.672054
---------------------------------------------------------------------
Rotational constants (GHZ): 466.2733347 219.0768626 149.0474500
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
29 basis functions, 66 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 13.1737913327 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 29 RedAO= T EigKep= 2.90D-02 NBF= 14 2 5 8
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=980466.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -399.382862515 A.U. after 9 cycles
NFock= 9 Conv=0.78D-08 -V/T= 2.0031
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
(B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -88.88079 -7.94688 -5.91190 -5.90742 -5.90137
Alpha occ. eigenvalues -- -0.75227 -0.48450 -0.34144 -0.26175
Alpha virt. eigenvalues -- 0.04005 0.05399 0.29257 0.30008 0.35372
Alpha virt. eigenvalues -- 0.36560 0.69747 0.70144 0.71999 0.74389
Alpha virt. eigenvalues -- 0.75626 1.04474 1.21956 1.96632 2.07325
Alpha virt. eigenvalues -- 2.09089 2.21865 2.67715 2.90828 3.99363
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -88.88079 -7.94688 -5.91190 -5.90742 -5.90137
1 1 S 1S 0.99611 -0.27974 0.00000 -0.00283 0.00000
2 2S 0.01488 1.02188 0.00000 0.01057 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.99133
4 2PY 0.00000 0.00000 0.99047 0.00000 0.00000
5 2PZ -0.00006 -0.00959 0.00000 0.99089 0.00000
6 3S -0.02424 0.07858 0.00000 -0.00071 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.02883
8 3PY 0.00000 0.00000 0.03202 0.00000 0.00000
9 3PZ -0.00002 -0.00142 0.00000 0.03023 0.00000
10 4S 0.00335 -0.01887 0.00000 0.00186 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00788
12 4PY 0.00000 0.00000 -0.00980 0.00000 0.00000
13 4PZ -0.00026 0.00242 0.00000 -0.00901 0.00000
14 5XX 0.00851 -0.01825 0.00000 0.00067 0.00000
15 5YY 0.00864 -0.01711 0.00000 -0.00016 0.00000
16 5ZZ 0.00858 -0.01766 0.00000 -0.00120 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00084
19 5YZ 0.00000 0.00000 -0.00239 0.00000 0.00000
20 2 H 1S 0.00014 -0.00146 -0.00245 0.00134 0.00000
21 2S -0.00046 0.00349 0.00217 -0.00167 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00047
23 3PY 0.00014 0.00012 0.00074 -0.00059 0.00000
24 3PZ -0.00009 -0.00018 -0.00078 -0.00012 0.00000
25 3 H 1S 0.00014 -0.00146 0.00245 0.00134 0.00000
26 2S -0.00046 0.00349 -0.00217 -0.00167 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00047
28 3PY -0.00014 -0.00012 0.00074 0.00059 0.00000
29 3PZ -0.00009 -0.00018 0.00078 -0.00012 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.75227 -0.48450 -0.34144 -0.26175 0.04005
1 1 S 1S 0.07238 0.00000 0.03051 0.00000 0.03564
2 2S -0.32932 0.00000 -0.14039 0.00000 -0.15514
3 2PX 0.00000 0.00000 0.00000 -0.26468 0.00000
4 2PY 0.00000 -0.20793 0.00000 0.00000 0.00000
5 2PZ 0.05107 0.00000 -0.22703 0.00000 0.12730
6 3S 0.67980 0.00000 0.31596 0.00000 0.43119
7 3PX 0.00000 0.00000 0.00000 0.69394 0.00000
8 3PY 0.00000 0.51489 0.00000 0.00000 0.00000
9 3PZ -0.12144 0.00000 0.57907 0.00000 -0.37659
10 4S 0.20748 0.00000 0.31001 0.00000 1.22171
11 4PX 0.00000 0.00000 0.00000 0.43273 0.00000
12 4PY 0.00000 0.07939 0.00000 0.00000 0.00000
13 4PZ -0.00798 0.00000 0.24560 0.00000 -0.88433
14 5XX -0.03251 0.00000 0.02783 0.00000 0.07564
15 5YY 0.01743 0.00000 -0.01664 0.00000 -0.10595
16 5ZZ -0.00301 0.00000 -0.02672 0.00000 0.02662
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 -0.02574 0.00000
19 5YZ 0.00000 -0.07689 0.00000 0.00000 0.00000
20 2 H 1S 0.15027 0.25017 -0.15415 0.00000 -0.16138
21 2S 0.06111 0.21680 -0.17691 0.00000 -1.21454
22 3PX 0.00000 0.00000 0.00000 0.01661 0.00000
23 3PY -0.01205 -0.00883 0.01008 0.00000 -0.01503
24 3PZ 0.00813 0.01029 0.00388 0.00000 -0.00864
25 3 H 1S 0.15027 -0.25017 -0.15415 0.00000 -0.16138
26 2S 0.06111 -0.21680 -0.17691 0.00000 -1.21454
27 3PX 0.00000 0.00000 0.00000 0.01661 0.00000
28 3PY 0.01205 -0.00883 -0.01008 0.00000 0.01503
29 3PZ 0.00813 -0.01029 0.00388 0.00000 -0.00864
11 12 13 14 15
(B2)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.05399 0.29257 0.30008 0.35372 0.36560
1 1 S 1S 0.00000 -0.04896 0.00000 -0.03608 0.00000
2 2S 0.00000 0.01650 0.00000 0.05148 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.29508
4 2PY -0.16362 0.00000 0.24885 0.00000 0.00000
5 2PZ 0.00000 -0.09920 0.00000 0.25592 0.00000
6 3S 0.00000 -1.23261 0.00000 -0.79250 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18565
8 3PY 0.46914 0.00000 -1.02289 0.00000 0.00000
9 3PZ 0.00000 0.43555 0.00000 -1.02451 0.00000
10 4S 0.00000 2.33959 0.00000 1.10794 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 1.23871
12 4PY 1.24150 0.00000 1.24964 0.00000 0.00000
13 4PZ 0.00000 -1.07073 0.00000 0.95038 0.00000
14 5XX 0.00000 0.10881 0.00000 -0.01707 0.00000
15 5YY 0.00000 -0.24111 0.00000 -0.06681 0.00000
16 5ZZ 0.00000 -0.03774 0.00000 0.00386 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02728
19 5YZ 0.14634 0.00000 0.14438 0.00000 0.00000
20 2 H 1S -0.16441 -0.20737 -0.15252 0.00960 0.00000
21 2S -1.13138 -0.58800 0.03349 -0.18758 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00687
23 3PY 0.00405 0.01508 0.03080 -0.01297 0.00000
24 3PZ 0.01611 -0.03285 -0.01539 -0.00120 0.00000
25 3 H 1S 0.16441 -0.20737 0.15252 0.00960 0.00000
26 2S 1.13138 -0.58800 -0.03349 -0.18758 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00687
28 3PY 0.00405 -0.01508 0.03080 0.01297 0.00000
29 3PZ -0.01611 -0.03285 0.01539 -0.00120 0.00000
16 17 18 19 20
(B2)--V (A1)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.69747 0.70144 0.71999 0.74389 0.75626
1 1 S 1S 0.00000 -0.02669 0.00000 -0.02287 0.00000
2 2S 0.00000 0.02806 0.00000 0.03446 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01986
4 2PY 0.15127 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.05745 0.00000 -0.08515 0.00000
6 3S 0.00000 -0.64903 0.00000 -0.53163 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.06652
8 3PY -0.57004 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.22475 0.00000 0.30817 0.00000
10 4S 0.00000 1.97494 0.00000 1.60754 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00513
12 4PY 1.49037 0.00000 0.00000 0.00000 0.00000
13 4PZ 0.00000 -0.89413 0.00000 -0.73672 0.00000
14 5XX 0.00000 -0.04914 0.00000 -0.66253 0.00000
15 5YY 0.00000 0.68478 0.00000 -0.02938 0.00000
16 5ZZ 0.00000 -0.64989 0.00000 0.70380 0.00000
17 5XY 0.00000 0.00000 0.95070 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.97439
19 5YZ -0.61874 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.54002 0.41102 0.00000 0.45618 0.00000
21 2S -1.48697 -1.30434 0.00000 -1.14097 0.00000
22 3PX 0.00000 0.00000 0.11734 0.00000 -0.08343
23 3PY -0.01586 0.05114 0.00000 -0.03306 0.00000
24 3PZ -0.01651 0.07583 0.00000 -0.05478 0.00000
25 3 H 1S -0.54002 0.41102 0.00000 0.45618 0.00000
26 2S 1.48697 -1.30434 0.00000 -1.14097 0.00000
27 3PX 0.00000 0.00000 -0.11734 0.00000 -0.08343
28 3PY -0.01586 -0.05114 0.00000 0.03306 0.00000
29 3PZ 0.01651 0.07583 0.00000 -0.05478 0.00000
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 1.04474 1.21956 1.96632 2.07325 2.09089
1 1 S 1S -0.00835 0.00000 0.00000 0.00000 0.00000
2 2S 0.06482 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.03638
4 2PY 0.00000 0.07380 0.01421 0.00000 0.00000
5 2PZ -0.05693 0.00000 0.00000 0.00000 0.00000
6 3S -0.06312 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -0.10016
8 3PY 0.00000 -0.21282 -0.02691 0.00000 0.00000
9 3PZ 0.17173 0.00000 0.00000 0.00000 0.00000
10 4S 0.08341 0.00000 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.15543
12 4PY 0.00000 0.12793 -0.24749 0.00000 0.00000
13 4PZ -0.00464 0.00000 0.00000 0.00000 0.00000
14 5XX 0.78616 0.00000 0.00000 0.00000 0.00000
15 5YY -0.63078 0.00000 0.00000 0.00000 0.00000
16 5ZZ -0.04309 0.00000 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 -0.38190 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.27287
19 5YZ 0.00000 0.77718 -0.14696 0.00000 0.00000
20 2 H 1S 0.71478 0.82149 -0.03927 0.00000 0.00000
21 2S -0.45331 -0.64338 0.16213 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.71494 0.72657
23 3PY 0.02804 0.11336 0.42255 0.00000 0.00000
24 3PZ -0.06383 -0.03131 0.57831 0.00000 0.00000
25 3 H 1S 0.71478 -0.82149 0.03927 0.00000 0.00000
26 2S -0.45331 0.64338 -0.16213 0.00000 0.00000
27 3PX 0.00000 0.00000 0.00000 -0.71494 0.72657
28 3PY -0.02804 0.11336 0.42255 0.00000 0.00000
29 3PZ -0.06383 0.03131 -0.57831 0.00000 0.00000
26 27 28 29
(A1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.21865 2.67715 2.90828 3.99363
1 1 S 1S -0.00443 0.03982 0.00000 0.16604
2 2S 0.00378 -0.18303 0.00000 -0.75887
3 2PX 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 -0.18235 0.00000
5 2PZ 0.01981 0.11348 0.00000 -0.03762
6 3S -0.12675 0.88314 0.00000 6.39133
7 3PX 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 0.84830 0.00000
9 3PZ -0.03544 -0.53219 0.00000 0.17814
10 4S 0.32742 0.65113 0.00000 -0.30205
11 4PX 0.00000 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.15715 0.00000
13 4PZ -0.28479 -0.19624 0.00000 -0.02927
14 5XX -0.00580 -0.62247 0.00000 -2.64738
15 5YY -0.35361 0.22363 0.00000 -2.90319
16 5ZZ 0.37583 -0.16759 0.00000 -2.77478
17 5XY 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 -0.78309 0.00000
20 2 H 1S 0.03412 -0.13514 -0.28889 0.11408
21 2S -0.20237 -0.55140 -0.39102 0.01226
22 3PX 0.00000 0.00000 0.00000 0.00000
23 3PY 0.39096 0.72758 0.74120 -0.22136
24 3PZ 0.62309 -0.45368 -0.55027 0.15623
25 3 H 1S 0.03412 -0.13514 0.28889 0.11408
26 2S -0.20237 -0.55140 0.39102 0.01226
27 3PX 0.00000 0.00000 0.00000 0.00000
28 3PY -0.39096 -0.72758 0.74120 0.22136
29 3PZ 0.62309 -0.45368 0.55027 0.15623
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15334
2 2S -0.59838 2.34545
3 2PX 0.00000 0.00000 2.10561
4 2PY 0.00000 0.00000 0.00000 2.04854
5 2PZ -0.00684 0.03146 0.00000 0.00000 2.07222
6 3S 0.02544 -0.37660 0.00000 0.00000 -0.07695
7 3PX 0.00000 0.00000 -0.31019 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.15069 0.00000
9 3PZ 0.01834 -0.08486 0.00000 0.00000 -0.21539
10 4S 0.06618 -0.26212 0.00000 0.00000 -0.11551
11 4PX 0.00000 0.00000 -0.24469 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.05242 0.00000
13 4PZ 0.01202 -0.05896 0.00000 0.00000 -0.13023
14 5XX 0.02415 -0.02343 0.00000 0.00000 -0.01428
15 5YY 0.02830 -0.04152 0.00000 0.00000 0.00935
16 5ZZ 0.02491 -0.02637 0.00000 0.00000 0.00978
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.01197 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.02724 0.00000
20 2 H 1S 0.01344 -0.05865 0.00000 -0.10890 0.08802
21 2S -0.00481 0.01650 0.00000 -0.08586 0.08319
22 3PX 0.00000 0.00000 -0.00973 0.00000 0.00000
23 3PY -0.00091 0.00533 0.00000 0.00513 -0.00697
24 3PZ 0.00135 -0.00683 0.00000 -0.00582 -0.00117
25 3 H 1S 0.01344 -0.05865 0.00000 0.10890 0.08802
26 2S -0.00481 0.01650 0.00000 0.08586 0.08319
27 3PX 0.00000 0.00000 -0.00973 0.00000 0.00000
28 3PY 0.00091 -0.00533 0.00000 0.00513 0.00697
29 3PZ 0.00135 -0.00683 0.00000 0.00582 -0.00117
6 7 8 9 10
6 3S 1.13744
7 3PX 0.00000 0.96476
8 3PY 0.00000 0.00000 0.53227
9 3PZ 0.20055 0.00000 0.00000 0.70196
10 4S 0.47487 0.00000 0.00000 0.30881 0.27906
11 4PX 0.00000 0.60013 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.08113 0.00000 0.00000
13 4PZ 0.14476 0.00000 0.00000 0.28582 0.14884
14 5XX -0.02990 0.00000 0.00000 0.04022 0.00451
15 5YY 0.01007 0.00000 0.00000 -0.02347 -0.00238
16 5ZZ -0.02417 0.00000 0.00000 -0.03023 -0.01710
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 -0.03578 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 -0.07934 0.00000 0.00000
20 2 H 1S 0.10666 0.00000 0.25746 -0.21494 -0.03316
21 2S -0.02813 0.00000 0.22340 -0.21985 -0.08447
22 3PX 0.00000 0.02303 0.00000 0.00000 0.00000
23 3PY -0.00999 0.00000 -0.00905 0.01457 0.00125
24 3PZ 0.01348 0.00000 0.01055 0.00251 0.00579
25 3 H 1S 0.10666 0.00000 -0.25746 -0.21494 -0.03316
26 2S -0.02813 0.00000 -0.22340 -0.21985 -0.08447
27 3PX 0.00000 0.02303 0.00000 0.00000 0.00000
28 3PY 0.00999 0.00000 -0.00905 -0.01457 -0.00125
29 3PZ 0.01348 0.00000 -0.01055 0.00251 0.00579
11 12 13 14 15
11 4PX 0.37464
12 4PY 0.00000 0.01280
13 4PZ 0.00000 0.00000 0.12094
14 5XX 0.00000 0.00000 0.01409 0.00448
15 5YY 0.00000 0.00000 -0.00854 -0.00129 0.00190
16 5ZZ 0.00000 0.00000 -0.01314 -0.00050 0.00154
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ -0.02227 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 -0.01216 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.03977 -0.07814 -0.01830 0.01042
21 2S 0.00000 0.03438 -0.08783 -0.01396 0.00789
22 3PX 0.01439 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00142 0.00516 0.00134 -0.00076
24 3PZ 0.00000 0.00165 0.00178 -0.00031 0.00016
25 3 H 1S 0.00000 -0.03977 -0.07814 -0.01830 0.01042
26 2S 0.00000 -0.03438 -0.08783 -0.01396 0.00789
27 3PX 0.01439 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00142 -0.00516 -0.00134 0.00076
29 3PZ 0.00000 -0.00165 0.00178 -0.00031 0.00016
16 17 18 19 20
16 5ZZ 0.00222
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00133
19 5YZ 0.00000 0.00000 0.00000 0.01184
20 2 H 1S 0.00738 0.00000 0.00000 -0.03846 0.21788
21 2S 0.00896 0.00000 0.00000 -0.03335 0.18136
22 3PX 0.00000 0.00000 -0.00085 0.00000 0.00000
23 3PY -0.00047 0.00000 0.00000 0.00136 -0.01115
24 3PZ -0.00025 0.00000 0.00000 -0.00158 0.00640
25 3 H 1S 0.00738 0.00000 0.00000 0.03846 -0.03249
26 2S 0.00896 0.00000 0.00000 0.03335 -0.03557
27 3PX 0.00000 0.00000 -0.00085 0.00000 0.00000
28 3PY 0.00047 0.00000 0.00000 0.00136 0.00231
29 3PZ -0.00025 0.00000 0.00000 0.00158 -0.00391
21 22 23 24 25
21 2S 0.16411
22 3PX 0.00000 0.00055
23 3PY -0.00887 0.00000 0.00065
24 3PZ 0.00408 0.00000 -0.00030 0.00038
25 3 H 1S -0.03557 0.00000 -0.00231 -0.00391 0.21788
26 2S -0.02392 0.00000 -0.00121 -0.00484 0.18136
27 3PX 0.00000 0.00055 0.00000 0.00000 0.00000
28 3PY 0.00121 0.00000 -0.00034 -0.00007 0.01115
29 3PZ -0.00484 0.00000 0.00007 -0.00005 0.00640
26 27 28 29
26 2S 0.16411
27 3PX 0.00000 0.00055
28 3PY 0.00887 0.00000 0.00065
29 3PZ 0.00408 0.00000 0.00030 0.00038
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15334
2 2S -0.15721 2.34545
3 2PX 0.00000 0.00000 2.10561
4 2PY 0.00000 0.00000 0.00000 2.04854
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07222
6 3S 0.00026 -0.12157 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.09632 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.04679 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06688
10 4S 0.00214 -0.06529 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.01704 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00365 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00907
14 5XX 0.00006 -0.00366 0.00000 0.00000 0.00000
15 5YY 0.00007 -0.00649 0.00000 0.00000 0.00000
16 5ZZ 0.00006 -0.00412 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00003 -0.00143 0.00000 -0.00230 -0.00131
21 2S -0.00007 0.00201 0.00000 -0.00274 -0.00188
22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
23 3PY 0.00000 -0.00012 0.00000 -0.00012 -0.00014
24 3PZ 0.00000 -0.00011 0.00000 -0.00012 0.00001
25 3 H 1S 0.00003 -0.00143 0.00000 -0.00230 -0.00131
26 2S -0.00007 0.00201 0.00000 -0.00274 -0.00188
27 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
28 3PY 0.00000 -0.00012 0.00000 -0.00012 -0.00014
29 3PZ 0.00000 -0.00011 0.00000 -0.00012 0.00001
6 7 8 9 10
6 3S 1.13744
7 3PX 0.00000 0.96476
8 3PY 0.00000 0.00000 0.53227
9 3PZ 0.00000 0.00000 0.00000 0.70196
10 4S 0.39334 0.00000 0.00000 0.00000 0.27906
11 4PX 0.00000 0.38017 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.05139 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.18106 0.00000
14 5XX -0.02182 0.00000 0.00000 0.00000 0.00270
15 5YY 0.00735 0.00000 0.00000 0.00000 -0.00142
16 5ZZ -0.01764 0.00000 0.00000 0.00000 -0.01021
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.02373 0.00000 0.07586 0.04476 -0.01003
21 2S -0.01328 0.00000 0.06913 0.04808 -0.05468
22 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
23 3PY 0.00168 0.00000 0.00144 0.00283 -0.00012
24 3PZ 0.00161 0.00000 0.00205 -0.00005 0.00040
25 3 H 1S 0.02373 0.00000 0.07586 0.04476 -0.01003
26 2S -0.01328 0.00000 0.06913 0.04808 -0.05468
27 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
28 3PY 0.00168 0.00000 0.00144 0.00283 -0.00012
29 3PZ 0.00161 0.00000 0.00205 -0.00005 0.00040
11 12 13 14 15
11 4PX 0.37464
12 4PY 0.00000 0.01280
13 4PZ 0.00000 0.00000 0.12094
14 5XX 0.00000 0.00000 0.00000 0.00448
15 5YY 0.00000 0.00000 0.00000 -0.00043 0.00190
16 5ZZ 0.00000 0.00000 0.00000 -0.00017 0.00051
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.01427 0.01982 -0.00123 0.00275
21 2S 0.00000 0.01784 0.03221 -0.00417 0.00298
22 3PX 0.00201 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00003 0.00044 -0.00007 0.00013
24 3PZ 0.00000 0.00014 0.00014 -0.00001 0.00004
25 3 H 1S 0.00000 0.01427 0.01982 -0.00123 0.00275
26 2S 0.00000 0.01784 0.03221 -0.00417 0.00298
27 3PX 0.00201 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00003 0.00044 -0.00007 0.00013
29 3PZ 0.00000 0.00014 0.00014 -0.00001 0.00004
16 17 18 19 20
16 5ZZ 0.00222
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00133
19 5YZ 0.00000 0.00000 0.00000 0.01184
20 2 H 1S 0.00122 0.00000 0.00000 0.00927 0.21788
21 2S 0.00303 0.00000 0.00000 0.00320 0.11939
22 3PX 0.00000 0.00000 0.00009 0.00000 0.00000
23 3PY 0.00009 0.00000 0.00000 0.00034 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000
25 3 H 1S 0.00122 0.00000 0.00000 0.00927 -0.00012
26 2S 0.00303 0.00000 0.00000 0.00320 -0.00275
27 3PX 0.00000 0.00000 0.00009 0.00000 0.00000
28 3PY 0.00009 0.00000 0.00000 0.00034 0.00001
29 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000
21 22 23 24 25
21 2S 0.16411
22 3PX 0.00000 0.00055
23 3PY 0.00000 0.00000 0.00065
24 3PZ 0.00000 0.00000 0.00000 0.00038
25 3 H 1S -0.00275 0.00000 0.00001 0.00000 0.21788
26 2S -0.00640 0.00000 0.00007 0.00000 0.11939
27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00007 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29
26 2S 0.16411
27 3PX 0.00000 0.00055
28 3PY 0.00000 0.00000 0.00065
29 3PZ 0.00000 0.00000 0.00000 0.00038
Gross orbital populations:
1
1 1 S 1S 1.99862
2 2S 1.98780
3 2PX 1.99216
4 2PY 1.98754
5 2PZ 1.98963
6 3S 1.40484
7 3PX 1.25397
8 3PY 0.83382
9 3PZ 1.00737
10 4S 0.47144
11 4PX 0.74180
12 4PY 0.12499
13 4PZ 0.39815
14 5XX -0.02981
15 5YY 0.01328
16 5ZZ -0.02067
17 5XY 0.00000
18 5XZ 0.00151
19 5YZ 0.03779
20 2 H 1S 0.50981
21 2S 0.37608
22 3PX 0.00528
23 3PY 0.00709
24 3PZ 0.00463
25 3 H 1S 0.50981
26 2S 0.37608
27 3PX 0.00528
28 3PY 0.00709
29 3PZ 0.00463
Condensed to atoms (all electrons):
1 2 3
1 S 15.609470 0.292383 0.292383
2 H 0.292383 0.622350 -0.011851
3 H 0.292383 -0.011851 0.622350
Mulliken charges:
1
1 S -0.194236
2 H 0.097118
3 H 0.097118
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 0.000000
Electronic spatial extent (au): <R**2>= 42.9881
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5163 Tot= 1.5163
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.4291 YY= -11.3728 ZZ= -14.1430
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4475 YY= 2.6088 ZZ= -0.1614
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7465 XYY= 0.0000
XXY= 0.0000 XXZ= -0.6895 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3022 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.7494 YYYY= -21.0985 ZZZZ= -22.6517 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.8424 XXZZ= -7.6572 YYZZ= -6.7776
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.317379133272D+01 E-N=-9.753527776887D+02 KE= 3.981617204168D+02
Symmetry A1 KE= 3.218658895155D+02
Symmetry A2 KE= 2.036926832650D-34
Symmetry B1 KE= 3.853587004035D+01
Symmetry B2 KE= 3.775996086092D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -88.880793 120.978405
2 (A1)--O -7.946881 18.498671
3 (B2)--O -5.911902 17.501030
4 (A1)--O -5.907421 17.514998
5 (B1)--O -5.901368 17.526489
6 (A1)--O -0.752268 2.174435
7 (B2)--O -0.484502 1.378950
8 (A1)--O -0.341443 1.766436
9 (B1)--O -0.261746 1.741446
10 (A1)--V 0.040055 1.365847
11 (B2)--V 0.053988 1.143832
12 (A1)--V 0.292569 1.426113
13 (B2)--V 0.300076 1.812125
14 (A1)--V 0.353723 2.165494
15 (B1)--V 0.365603 2.252535
16 (B2)--V 0.697474 2.116330
17 (A1)--V 0.701443 2.139715
18 (A2)--V 0.719988 2.187834
19 (A1)--V 0.743892 2.275542
20 (B1)--V 0.756263 2.235956
21 (A1)--V 1.044735 2.660352
22 (B2)--V 1.219562 2.877134
23 (B2)--V 1.966316 2.844903
24 (A2)--V 2.073245 3.007203
25 (B1)--V 2.090893 3.008702
26 (A1)--V 2.218647 3.179491
27 (A1)--V 2.677155 4.425047
28 (B2)--V 2.908277 4.593243
29 (A1)--V 3.993630 12.782570
Total kinetic energy from orbitals= 3.981617204168D+02
******************************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: H2S Optimisation
Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -88.02697
2 S 1 S Cor( 2S) 1.99949 -8.60297
3 S 1 S Val( 3S) 1.69998 -0.71253
4 S 1 S Ryd( 4S) 0.00569 0.37247
5 S 1 S Ryd( 5S) 0.00000 3.93598
6 S 1 px Cor( 2p) 1.99999 -5.89688
7 S 1 px Val( 3p) 1.99053 -0.26216
8 S 1 px Ryd( 4p) 0.00672 0.36384
9 S 1 py Cor( 2p) 1.99990 -5.90501
10 S 1 py Val( 3p) 1.08471 -0.17916
11 S 1 py Ryd( 4p) 0.01235 0.34819
12 S 1 pz Cor( 2p) 1.99995 -5.90201
13 S 1 pz Val( 3p) 1.51275 -0.22901
14 S 1 pz Ryd( 4p) 0.00130 0.35382
15 S 1 dxy Ryd( 3d) 0.00000 0.81862
16 S 1 dxz Ryd( 3d) 0.00151 0.80474
17 S 1 dyz Ryd( 3d) 0.01031 1.25577
18 S 1 dx2y2 Ryd( 3d) 0.00310 1.03740
19 S 1 dz2 Ryd( 3d) 0.00107 0.82085
20 H 2 S Val( 1S) 0.83237 -0.09758 21 H 2 S Ryd( 2S) 0.00030 0.64890 22 H 2 px Ryd( 2p) 0.00062 2.00736 23 H 2 py Ryd( 2p) 0.00134 2.43313 24 H 2 pz Ryd( 2p) 0.00069 2.22531
25 H 3 S Val( 1S) 0.83237 -0.09758 26 H 3 S Ryd( 2S) 0.00030 0.64890 27 H 3 px Ryd( 2p) 0.00062 2.00736 28 H 3 py Ryd( 2p) 0.00134 2.43313 29 H 3 pz Ryd( 2p) 0.00069 2.22531
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 -0.32935 9.99934 6.28796 0.04205 16.32935
H 2 0.16468 0.00000 0.83237 0.00295 0.83532
H 3 0.16468 0.00000 0.83237 0.00295 0.83532
=======================================================================
* Total * 0.00000 9.99934 7.95271 0.04795 18.00000
Natural Population -------------------------------------------------------- Core 9.99934 ( 99.9934% of 10) Valence 7.95271 ( 99.4088% of 8) Natural Minimal Basis 17.95205 ( 99.7336% of 18) Natural Rydberg Basis 0.04795 ( 0.2664% of 18) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.70)3p( 4.59)4S( 0.01)3d( 0.02)4p( 0.02)
H 2 1S( 0.83)
H 3 1S( 0.83)
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 17.99413 0.00587 5 2 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 9.99934 ( 99.993% of 10) Valence Lewis 7.99479 ( 99.935% of 8) ================== ============================ Total Lewis 17.99413 ( 99.967% of 18) ----------------------------------------------------- Valence non-Lewis 0.00351 ( 0.020% of 18) Rydberg non-Lewis 0.00236 ( 0.013% of 18) ================== ============================ Total non-Lewis 0.00587 ( 0.033% of 18) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99816) BD ( 1) S 1 - H 2
( 58.30%) 0.7636* S 1 s( 19.26%)p 4.16( 80.13%)d 0.03( 0.61%)
0.0000 0.0000 0.4370 -0.0411 0.0000
0.0000 0.0000 0.0000 0.0000 0.6998
-0.0747 0.0000 -0.5529 0.0163 0.0000
0.0000 -0.0682 -0.0353 0.0140
( 41.70%) 0.6457* H 2 s( 99.79%)p 0.00( 0.21%)
0.9989 0.0002 0.0000 -0.0396 0.0235
2. (1.99816) BD ( 1) S 1 - H 3
( 58.30%) 0.7636* S 1 s( 19.26%)p 4.16( 80.13%)d 0.03( 0.61%)
0.0000 0.0000 -0.4370 0.0411 0.0000
0.0000 0.0000 0.0000 0.0000 0.6998
-0.0747 0.0000 0.5529 -0.0163 0.0000
0.0000 -0.0682 0.0353 -0.0140
( 41.70%) 0.6457* H 3 s( 99.79%)p 0.00( 0.21%)
-0.9989 -0.0002 0.0000 -0.0396 -0.0235
3. (2.00000) CR ( 1) S 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
0.0000 0.0000 0.0000 0.0000
4. (1.99949) CR ( 2) S 1 s(100.00%)
0.0000 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 0.0000 0.0000 0.0000
5. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
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
6. (1.99990) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99995) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99972) LP ( 1) S 1 s( 61.71%)p 0.62( 38.26%)d 0.00( 0.03%)
0.0000 0.0000 0.7851 0.0280 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.6183 0.0179 0.0000
0.0000 0.0000 0.0036 -0.0172
9. (1.99876) LP ( 2) S 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9979 0.0580 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
-0.0275 0.0000 0.0000 0.0000
10. (0.00003) RY*( 1) S 1 s( 0.21%)p99.99( 38.86%)d99.99( 60.93%)
11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)
14. (0.00000) RY*( 5) S 1 s( 0.00%)p 1.00( 60.84%)d 0.64( 39.16%)
15. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%)
17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%)
18. (0.00000) RY*( 9) S 1 s( 99.55%)p 0.00( 0.41%)d 0.00( 0.04%)
19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%)
20. (0.00062) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
21. (0.00031) RY*( 2) H 2 s( 94.03%)p 0.06( 5.97%)
-0.0094 0.9696 0.0000 -0.1001 0.2229
22. (0.00020) RY*( 3) H 2 s( 3.80%)p25.35( 96.20%)
0.0129 0.1944 0.0000 -0.2375 -0.9517
23. (0.00002) RY*( 4) H 2 s( 2.39%)p40.87( 97.61%)
24. (0.00062) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
25. (0.00031) RY*( 2) H 3 s( 94.03%)p 0.06( 5.97%)
-0.0094 0.9696 0.0000 0.1001 0.2229
26. (0.00020) RY*( 3) H 3 s( 3.80%)p25.35( 96.20%)
0.0129 0.1944 0.0000 0.2375 -0.9517
27. (0.00002) RY*( 4) H 3 s( 2.39%)p40.87( 97.61%)
28. (0.00176) BD*( 1) S 1 - H 2
( 41.70%) 0.6457* S 1 s( 19.26%)p 4.16( 80.13%)d 0.03( 0.61%)
0.0000 0.0000 -0.4370 0.0411 0.0000
0.0000 0.0000 0.0000 0.0000 -0.6998
0.0747 0.0000 0.5529 -0.0163 0.0000
0.0000 0.0682 0.0353 -0.0140
( 58.30%) -0.7636* H 2 s( 99.79%)p 0.00( 0.21%)
-0.9989 -0.0002 0.0000 0.0396 -0.0235
29. (0.00176) BD*( 1) S 1 - H 3
( 41.70%) 0.6457* S 1 s( 19.26%)p 4.16( 80.13%)d 0.03( 0.61%)
0.0000 0.0000 0.4370 -0.0411 0.0000
0.0000 0.0000 0.0000 0.0000 -0.6998
0.0747 0.0000 -0.5529 0.0163 0.0000
0.0000 0.0682 -0.0353 0.0140
( 58.30%) -0.7636* H 3 s( 99.79%)p 0.00( 0.21%)
0.9989 0.0002 0.0000 0.0396 0.0235
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
========================================================================================
1. BD ( 1) S 1 - H 2 125.2 90.0 130.6 90.0 5.4 -- -- --
2. BD ( 1) S 1 - H 3 125.2 270.0 130.6 270.0 5.4 -- -- --
8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- --
9. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- --
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) S 1 - H 2 / 29. BD*( 1) S 1 - H 3 0.95 0.87 0.026 2. BD ( 1) S 1 - H 3 / 28. BD*( 1) S 1 - H 2 0.95 0.87 0.026 4. CR ( 2) S 1 / 21. RY*( 2) H 2 1.29 9.35 0.098 4. CR ( 2) S 1 / 25. RY*( 2) H 3 1.29 9.35 0.098 9. LP ( 2) S 1 / 20. RY*( 1) H 2 0.91 2.27 0.041 9. LP ( 2) S 1 / 24. RY*( 1) H 3 0.91 2.27 0.041
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2S)
1. BD ( 1) S 1 - H 2 1.99816 -0.60191 29(g)
2. BD ( 1) S 1 - H 3 1.99816 -0.60191 28(g)
3. CR ( 1) S 1 2.00000 -88.02697
4. CR ( 2) S 1 1.99949 -8.60293 21(v),25(v)
5. CR ( 3) S 1 1.99999 -5.89687
6. CR ( 4) S 1 1.99990 -5.90501
7. CR ( 5) S 1 1.99995 -5.90201
8. LP ( 1) S 1 1.99972 -0.57964
9. LP ( 2) S 1 1.99876 -0.26479 20(v),24(v)
10. RY*( 1) S 1 0.00003 0.74382
11. RY*( 2) S 1 0.00000 3.93551
12. RY*( 3) S 1 0.00000 0.36597
13. RY*( 4) S 1 0.00000 0.32961
14. RY*( 5) S 1 0.00000 0.63817
15. RY*( 6) S 1 0.00000 0.81862
16. RY*( 7) S 1 0.00000 0.80523
17. RY*( 8) S 1 0.00000 1.22938
18. RY*( 9) S 1 0.00000 0.36955
19. RY*( 10) S 1 0.00000 0.81838
20. RY*( 1) H 2 0.00062 2.00736
21. RY*( 2) H 2 0.00031 0.74445
22. RY*( 3) H 2 0.00020 2.05530
23. RY*( 4) H 2 0.00002 2.50256
24. RY*( 1) H 3 0.00062 2.00736
25. RY*( 2) H 3 0.00031 0.74445
26. RY*( 3) H 3 0.00020 2.05530
27. RY*( 4) H 3 0.00002 2.50256
28. BD*( 1) S 1 - H 2 0.00176 0.26884
29. BD*( 1) S 1 - H 3 0.00176 0.26884
-------------------------------
Total Lewis 17.99413 ( 99.9674%)
Valence non-Lewis 0.00351 ( 0.0195%)
Rydberg non-Lewis 0.00236 ( 0.0131%)
-------------------------------
Total unit 1 18.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 16 0.000000000 0.000000000 -0.055472661
2 1 0.000000000 -0.004360489 0.027736330
3 1 0.000000000 0.004360489 0.027736330
-------------------------------------------------------------------
Cartesian Forces: Max 0.055472661 RMS 0.022739715
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.049842559 RMS 0.032914840
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.28975
R2 0.00000 0.28975
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 0.16000 0.28975 0.28975
RFO step: Lambda=-1.65698853D-02 EMin= 1.60000000D-01
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.13284237 RMS(Int)= 0.05310609
Iteration 2 RMS(Cart)= 0.07815008 RMS(Int)= 0.00215797
Iteration 3 RMS(Cart)= 0.00166311 RMS(Int)= 0.00000019
Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.47554 0.01957 0.00000 0.06388 0.06388 2.53942
R2 2.47554 0.01957 0.00000 0.06388 0.06388 2.53942
A1 1.91114 -0.04984 0.00000 -0.28228 -0.28228 1.62885
Item Value Threshold Converged?
Maximum Force 0.049843 0.000450 NO
RMS Force 0.032915 0.000300 NO
Maximum Displacement 0.209349 0.001800 NO
RMS Displacement 0.205530 0.001200 NO
Predicted change in Energy=-9.012741D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 -0.194789
2 1 0 0.000000 -0.977393 0.727445
3 1 0 0.000000 0.977393 0.727445
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.343805 0.000000
3 H 1.343805 1.954786 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.102470
2 1 0 0.000000 0.977393 -0.819764
3 1 0 0.000000 -0.977393 -0.819764
---------------------------------------------------------------------
Rotational constants (GHZ): 313.3797570 262.4603777 142.8343813
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
29 basis functions, 66 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8719917582 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\H2S\HS4018_H2S_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2)
(A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2)
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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.
Keep R1 ints in memory in symmetry-blocked form, NReq=980466.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -399.391598989 A.U. after 10 cycles
NFock= 10 Conv=0.77D-09 -V/T= 2.0033
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 16 0.000000000 0.000000000 -0.003730962
2 1 0.000000000 -0.000857334 0.001865481
3 1 0.000000000 0.000857334 0.001865481
-------------------------------------------------------------------
Cartesian Forces: Max 0.003730962 RMS 0.001575865
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001951416 RMS 0.001919816
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.74D-03 DEPred=-9.01D-03 R= 9.69D-01
TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8916D-01
Trust test= 9.69D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 A1
R1 0.28687
R2 -0.00289 0.28687
A1 0.00169 0.00169 0.17042
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.17037 0.28403 0.28975
RFO step: Lambda=-8.53487159D-06 EMin= 1.70370329D-01
Quartic linear search produced a step of 0.04926.
Iteration 1 RMS(Cart)= 0.00813361 RMS(Int)= 0.00003612
Iteration 2 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.73D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53942 0.00190 0.00315 0.00358 0.00673 2.54615
R2 2.53942 0.00190 0.00315 0.00358 0.00673 2.54615
A1 1.62885 -0.00195 -0.01391 0.00264 -0.01126 1.61759
Item Value Threshold Converged?
Maximum Force 0.001951 0.000450 NO
RMS Force 0.001920 0.000300 NO
Maximum Displacement 0.010013 0.001800 NO
RMS Displacement 0.008164 0.001200 NO
Predicted change in Energy=-2.418844D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 -0.200088
2 1 0 0.000000 -0.974759 0.730094
3 1 0 0.000000 0.974759 0.730094
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.347365 0.000000
3 H 1.347365 1.949518 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.103354
2 1 0 0.000000 0.974759 -0.826828
3 1 0 0.000000 -0.974759 -0.826828
---------------------------------------------------------------------
Rotational constants (GHZ): 308.0473619 263.8807507 142.1293469
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
29 basis functions, 66 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8394278495 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\H2S\HS4018_H2S_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2)
(A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2)
Keep R1 ints in memory in symmetry-blocked form, NReq=980466.
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(RB3LYP) = -399.391624136 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.0033
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 16 0.000000000 0.000000000 -0.000263316
2 1 0.000000000 -0.000116339 0.000131658
3 1 0.000000000 0.000116339 0.000131658
-------------------------------------------------------------------
Cartesian Forces: Max 0.000263316 RMS 0.000120680
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000175059 RMS 0.000144611
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -2.51D-05 DEPred=-2.42D-05 R= 1.04D+00
TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4233D-02
Trust test= 1.04D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01
The second derivative matrix:
R1 R2 A1
R1 0.27728
R2 -0.01247 0.27728
A1 0.00468 0.00468 0.17546
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.17497 0.26529 0.28975
RFO step: Lambda=-6.94239995D-08 EMin= 1.74969710D-01
Quartic linear search produced a step of 0.06250.
Iteration 1 RMS(Cart)= 0.00039015 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 9.42D-16 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54615 0.00018 0.00042 0.00025 0.00067 2.54682
R2 2.54615 0.00018 0.00042 0.00025 0.00067 2.54682
A1 1.61759 -0.00004 -0.00070 0.00045 -0.00026 1.61733
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000465 0.001800 YES
RMS Displacement 0.000390 0.001200 YES
Predicted change in Energy=-1.212994D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3474 -DE/DX = 0.0002 !
! R2 R(1,3) 1.3474 -DE/DX = 0.0002 !
! A1 A(2,1,3) 92.681 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 -0.200088
2 1 0 0.000000 -0.974759 0.730094
3 1 0 0.000000 0.974759 0.730094
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.347365 0.000000
3 H 1.347365 1.949518 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.103354
2 1 0 0.000000 0.974759 -0.826828
3 1 0 0.000000 -0.974759 -0.826828
---------------------------------------------------------------------
Rotational constants (GHZ): 308.0473619 263.8807507 142.1293469
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552
Alpha occ. eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181
Alpha virt. eigenvalues -- 0.02126 0.05780 0.31258 0.32698 0.34526
Alpha virt. eigenvalues -- 0.36510 0.67449 0.69404 0.73476 0.74549
Alpha virt. eigenvalues -- 0.75477 1.01228 1.17508 1.98334 2.03314
Alpha virt. eigenvalues -- 2.11411 2.16747 2.67613 2.79943 4.00173
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552
1 1 S 1S 0.99611 -0.27976 0.00000 -0.00240 0.00000
2 2S 0.01487 1.02200 0.00000 0.00895 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.99138
4 2PY 0.00000 0.00000 0.99067 0.00000 0.00000
5 2PZ -0.00006 -0.00813 0.00000 0.99081 0.00000
6 3S -0.02423 0.07826 0.00000 0.00005 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.02867
8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000
9 3PZ 0.00000 -0.00144 0.00000 0.03061 0.00000
10 4S 0.00343 -0.01939 0.00000 0.00216 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00783
12 4PY 0.00000 0.00000 -0.00939 0.00000 0.00000
13 4PZ -0.00036 0.00315 0.00000 -0.00946 0.00000
14 5XX 0.00849 -0.01802 0.00000 0.00034 0.00000
15 5YY 0.00858 -0.01712 0.00000 -0.00050 0.00000
16 5ZZ 0.00858 -0.01733 0.00000 -0.00167 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00069
19 5YZ 0.00000 0.00000 -0.00199 0.00000 0.00000
20 2 H 1S 0.00016 -0.00143 -0.00202 0.00167 0.00000
21 2S -0.00051 0.00386 0.00187 -0.00206 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044
23 3PY 0.00011 0.00022 0.00052 -0.00085 0.00000
24 3PZ -0.00009 -0.00025 -0.00096 0.00024 0.00000
25 3 H 1S 0.00016 -0.00143 0.00202 0.00167 0.00000
26 2S -0.00051 0.00386 -0.00187 -0.00206 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044
28 3PY -0.00011 -0.00022 0.00052 0.00085 0.00000
29 3PZ -0.00009 -0.00025 0.00096 0.00024 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (B2)--V
Eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181 0.02126
1 1 S 1S 0.07222 0.00000 0.03246 0.00000 0.00000
2 2S -0.32861 0.00000 -0.14987 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 -0.26488 0.00000
4 2PY 0.00000 -0.20599 0.00000 0.00000 -0.16945
5 2PZ 0.05356 0.00000 -0.22008 0.00000 0.00000
6 3S 0.67946 0.00000 0.33387 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.69502 0.00000
8 3PY 0.00000 0.51726 0.00000 0.00000 0.47790
9 3PZ -0.12779 0.00000 0.56012 0.00000 0.00000
10 4S 0.21422 0.00000 0.32140 0.00000 0.00000
11 4PX 0.00000 0.00000 0.00000 0.43243 0.00000
12 4PY 0.00000 0.11006 0.00000 0.00000 0.98780
13 4PZ -0.00798 0.00000 0.20204 0.00000 0.00000
14 5XX -0.03159 0.00000 0.02443 0.00000 0.00000
15 5YY 0.00890 0.00000 -0.00875 0.00000 0.00000
16 5ZZ 0.00677 0.00000 -0.03525 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 -0.02287 0.00000
19 5YZ 0.00000 -0.07919 0.00000 0.00000 0.13829
20 2 H 1S 0.14441 0.24454 -0.16257 0.00000 -0.18956
21 2S 0.06123 0.22901 -0.18867 0.00000 -0.95449
22 3PX 0.00000 0.00000 0.00000 0.01559 0.00000
23 3PY -0.01054 -0.00595 0.01037 0.00000 0.00428
24 3PZ 0.00898 0.01247 0.00131 0.00000 0.00914
25 3 H 1S 0.14441 -0.24454 -0.16257 0.00000 0.18956
26 2S 0.06123 -0.22901 -0.18867 0.00000 0.95449
27 3PX 0.00000 0.00000 0.00000 0.01559 0.00000
28 3PY 0.01054 -0.00595 -0.01037 0.00000 0.00428
29 3PZ 0.00898 -0.01247 0.00131 0.00000 -0.00914
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 0.05780 0.31258 0.32698 0.34526 0.36510
1 1 S 1S -0.03690 0.00000 -0.03857 -0.04725 0.00000
2 2S 0.15339 0.00000 -0.01486 0.05415 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.29516
4 2PY 0.00000 0.25606 0.00000 0.00000 0.00000
5 2PZ -0.14473 0.00000 -0.14028 0.22582 0.00000
6 3S -0.47185 0.00000 -1.05749 -1.07912 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18620
8 3PY 0.00000 -1.05037 0.00000 0.00000 0.00000
9 3PZ 0.43389 0.00000 0.62395 -0.89073 0.00000
10 4S -1.11780 0.00000 2.42208 1.67299 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 1.23858
12 4PY 0.00000 1.22765 0.00000 0.00000 0.00000
13 4PZ 1.00942 0.00000 -1.61103 0.59523 0.00000
14 5XX -0.07253 0.00000 0.15991 0.01460 0.00000
15 5YY 0.05714 0.00000 -0.18787 -0.09055 0.00000
16 5ZZ 0.01420 0.00000 -0.13667 -0.04118 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02140
19 5YZ 0.00000 0.14214 0.00000 0.00000 0.00000
20 2 H 1S 0.12519 -0.14753 -0.20365 -0.02187 0.00000
21 2S 1.25128 0.05259 -0.84899 -0.36670 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00492
23 3PY 0.01293 0.02638 0.02166 -0.00832 0.00000
24 3PZ -0.00195 -0.02357 -0.03281 -0.00055 0.00000
25 3 H 1S 0.12519 0.14753 -0.20365 -0.02187 0.00000
26 2S 1.25128 -0.05259 -0.84899 -0.36670 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00492
28 3PY -0.01293 0.02638 -0.02166 0.00832 0.00000
29 3PZ -0.00195 0.02357 -0.03281 -0.00055 0.00000
16 17 18 19 20
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 0.67449 0.69404 0.73476 0.74549 0.75477
1 1 S 1S 0.00000 -0.00875 0.00000 0.00000 -0.03250
2 2S 0.00000 0.00834 0.00000 0.00000 0.03710
3 2PX 0.00000 0.00000 0.00000 -0.01719 0.00000
4 2PY -0.14146 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.01100 0.00000 0.00000 -0.11774
6 3S 0.00000 -0.21451 0.00000 0.00000 -0.79264
7 3PX 0.00000 0.00000 0.00000 0.05535 0.00000
8 3PY 0.53224 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.05143 0.00000 0.00000 0.43530
10 4S 0.00000 0.63264 0.00000 0.00000 2.38282
11 4PX 0.00000 0.00000 0.00000 0.00474 0.00000
12 4PY -1.26070 0.00000 0.00000 0.00000 0.00000
13 4PZ 0.00000 -0.35148 0.00000 0.00000 -1.31629
14 5XX 0.00000 -0.01049 0.00000 0.00000 -0.56452
15 5YY 0.00000 0.80306 0.00000 0.00000 0.15959
16 5ZZ 0.00000 -0.79849 0.00000 0.00000 0.41576
17 5XY 0.00000 0.00000 0.96469 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.96909 0.00000
19 5YZ 0.58900 0.00000 0.00000 0.00000 0.00000
20 2 H 1S -0.55447 0.13614 0.00000 0.00000 0.62789
21 2S 1.39749 -0.42423 0.00000 0.00000 -1.68461
22 3PX 0.00000 0.00000 0.10298 -0.09439 0.00000
23 3PY 0.02628 0.08653 0.00000 0.00000 -0.00613
24 3PZ -0.00635 0.09353 0.00000 0.00000 -0.01223
25 3 H 1S 0.55447 0.13614 0.00000 0.00000 0.62789
26 2S -1.39749 -0.42423 0.00000 0.00000 -1.68461
27 3PX 0.00000 0.00000 -0.10298 -0.09439 0.00000
28 3PY 0.02628 -0.08653 0.00000 0.00000 0.00613
29 3PZ 0.00635 0.09353 0.00000 0.00000 -0.01223
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 1.01228 1.17508 1.98334 2.03314 2.11411
1 1 S 1S -0.00496 0.00000 0.00000 0.00000 0.00000
2 2S 0.05927 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.03048
4 2PY 0.00000 0.05382 0.01267 0.00000 0.00000
5 2PZ -0.05086 0.00000 0.00000 0.00000 0.00000
6 3S 0.01514 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -0.07471
8 3PY 0.00000 -0.14665 -0.00392 0.00000 0.00000
9 3PZ 0.13501 0.00000 0.00000 0.00000 0.00000
10 4S -0.09335 0.00000 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.16303
12 4PY 0.00000 0.14317 -0.15151 0.00000 0.00000
13 4PZ 0.08845 0.00000 0.00000 0.00000 0.00000
14 5XX 0.85016 0.00000 0.00000 0.00000 0.00000
15 5YY -0.45695 0.00000 0.00000 0.00000 0.00000
16 5ZZ -0.27742 0.00000 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 -0.31573 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.29748
19 5YZ 0.00000 0.79369 -0.02382 0.00000 0.00000
20 2 H 1S 0.68597 0.79000 0.07594 0.00000 0.00000
21 2S -0.35415 -0.65946 -0.03743 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.71053 0.72464
23 3PY 0.05743 0.03916 0.55538 0.00000 0.00000
24 3PZ -0.02611 -0.09680 0.45075 0.00000 0.00000
25 3 H 1S 0.68597 -0.79000 -0.07594 0.00000 0.00000
26 2S -0.35415 0.65946 0.03743 0.00000 0.00000
27 3PX 0.00000 0.00000 0.00000 -0.71053 0.72464
28 3PY -0.05743 0.03916 0.55538 0.00000 0.00000
29 3PZ -0.02611 0.09680 -0.45075 0.00000 0.00000
26 27 28 29
(A1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.16747 2.67613 2.79943 4.00173
1 1 S 1S -0.00572 0.04236 0.00000 0.16526
2 2S 0.01131 -0.20686 0.00000 -0.75314
3 2PX 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.14920 0.00000
5 2PZ 0.00197 0.13156 0.00000 -0.04500
6 3S -0.13543 0.98025 0.00000 6.36707
7 3PX 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.65428 0.00000
9 3PZ 0.04358 -0.57242 0.00000 0.19992
10 4S 0.15752 0.70987 0.00000 -0.32163
11 4PX 0.00000 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 -0.17586 0.00000
13 4PZ -0.23264 -0.30295 0.00000 -0.01990
14 5XX 0.01639 -0.70466 0.00000 -2.63120
15 5YY -0.36378 -0.09450 0.00000 -2.81940
16 5ZZ 0.34890 -0.03036 0.00000 -2.81517
17 5XY 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.75351 0.00000
20 2 H 1S -0.04733 -0.13241 0.19224 0.09766
21 2S -0.04015 -0.55772 0.40817 0.02360
22 3PX 0.00000 0.00000 0.00000 0.00000
23 3PY 0.39078 0.69691 -0.57245 -0.21284
24 3PZ 0.61019 -0.46330 0.67810 0.17787
25 3 H 1S -0.04733 -0.13241 -0.19224 0.09766
26 2S -0.04015 -0.55772 -0.40817 0.02360
27 3PX 0.00000 0.00000 0.00000 0.00000
28 3PY -0.39078 -0.69691 -0.57245 0.21284
29 3PZ 0.61019 -0.46330 -0.67810 0.17787
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15355
2 2S -0.59944 2.35045
3 2PX 0.00000 0.00000 2.10600
4 2PY 0.00000 0.00000 0.00000 2.04772
5 2PZ -0.00689 0.03189 0.00000 0.00000 2.06615
6 3S 0.02776 -0.38739 0.00000 0.00000 -0.07534
7 3PX 0.00000 0.00000 -0.31134 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.15121 0.00000
9 3PZ 0.01856 -0.08629 0.00000 0.00000 -0.19954
10 4S 0.06947 -0.27662 0.00000 0.00000 -0.11393
11 4PX 0.00000 0.00000 -0.24460 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.06394 0.00000
13 4PZ 0.00953 -0.04905 0.00000 0.00000 -0.10858
14 5XX 0.02402 -0.02313 0.00000 0.00000 -0.01317
15 5YY 0.02740 -0.03798 0.00000 0.00000 0.00409
16 5ZZ 0.02549 -0.02909 0.00000 0.00000 0.01322
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.01074 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.02869 0.00000
20 2 H 1S 0.01142 -0.04906 0.00000 -0.10475 0.09036
21 2S -0.00657 0.02414 0.00000 -0.09064 0.08546
22 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000
23 3PY -0.00076 0.00427 0.00000 0.00348 -0.00738
24 3PZ 0.00134 -0.00680 0.00000 -0.00704 0.00087
25 3 H 1S 0.01142 -0.04906 0.00000 0.10475 0.09036
26 2S -0.00657 0.02414 0.00000 0.09064 0.08546
27 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000
28 3PY 0.00076 -0.00427 0.00000 0.00348 0.00738
29 3PZ 0.00134 -0.00680 0.00000 0.00704 0.00087
6 7 8 9 10
6 3S 1.15970
7 3PX 0.00000 0.96775
8 3PY 0.00000 0.00000 0.53708
9 3PZ 0.20015 0.00000 0.00000 0.66201
10 4S 0.50252 0.00000 0.00000 0.30549 0.29916
11 4PX 0.00000 0.60064 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.11327 0.00000 0.00000
13 4PZ 0.12458 0.00000 0.00000 0.22778 0.12629
14 5XX -0.02984 0.00000 0.00000 0.03551 0.00293
15 5YY 0.00316 0.00000 0.00000 -0.01206 -0.00109
16 5ZZ -0.01746 0.00000 0.00000 -0.04128 -0.01904
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 -0.03183 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 -0.08205 0.00000 0.00000
20 2 H 1S 0.08745 0.00000 0.25286 -0.21892 -0.04257
21 2S -0.04215 0.00000 0.23703 -0.22714 -0.09521
22 3PX 0.00000 0.02165 0.00000 0.00000 0.00000
23 3PY -0.00737 0.00000 -0.00612 0.01426 0.00214
24 3PZ 0.01305 0.00000 0.01284 -0.00082 0.00470
25 3 H 1S 0.08745 0.00000 -0.25286 -0.21892 -0.04257
26 2S -0.04215 0.00000 -0.23703 -0.22714 -0.09521
27 3PX 0.00000 0.02165 0.00000 0.00000 0.00000
28 3PY 0.00737 0.00000 -0.00612 -0.01426 -0.00214
29 3PZ 0.01305 0.00000 -0.01284 -0.00082 0.00470
11 12 13 14 15
11 4PX 0.37411
12 4PY 0.00000 0.02440
13 4PZ 0.00000 0.00000 0.08197
14 5XX 0.00000 0.00000 0.01025 0.00398
15 5YY 0.00000 0.00000 -0.00378 -0.00023 0.00105
16 5ZZ 0.00000 0.00000 -0.01444 -0.00138 0.00148
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ -0.01977 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 -0.01739 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.05386 -0.06804 -0.01701 0.00547
21 2S 0.00000 0.05037 -0.07715 -0.01323 0.00425
22 3PX 0.01349 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00132 0.00438 0.00117 -0.00037
24 3PZ 0.00000 0.00276 0.00038 -0.00050 0.00014
25 3 H 1S 0.00000 -0.05386 -0.06804 -0.01701 0.00547
26 2S 0.00000 -0.05037 -0.07715 -0.01323 0.00425
27 3PX 0.01349 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00132 -0.00438 -0.00117 0.00037
29 3PZ 0.00000 -0.00276 0.00038 -0.00050 0.00014
16 17 18 19 20
16 5ZZ 0.00333
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00105
19 5YZ 0.00000 0.00000 0.00000 0.01255
20 2 H 1S 0.01347 0.00000 0.00000 -0.03872 0.21419
21 2S 0.01400 0.00000 0.00000 -0.03628 0.19101
22 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000
23 3PY -0.00088 0.00000 0.00000 0.00094 -0.00933
24 3PZ 0.00004 0.00000 0.00000 -0.00197 0.00827
25 3 H 1S 0.01347 0.00000 0.00000 0.03872 -0.02503
26 2S 0.01400 0.00000 0.00000 0.03628 -0.03298
27 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000
28 3PY 0.00088 0.00000 0.00000 0.00094 0.00351
29 3PZ 0.00004 0.00000 0.00000 0.00197 -0.00393
21 22 23 24 25
21 2S 0.18362
22 3PX 0.00000 0.00049
23 3PY -0.00792 0.00000 0.00051
24 3PZ 0.00631 0.00000 -0.00031 0.00048
25 3 H 1S -0.03298 0.00000 -0.00351 -0.00393 0.21419
26 2S -0.02617 0.00000 -0.00247 -0.00510 0.19101
27 3PX 0.00000 0.00049 0.00000 0.00000 0.00000
28 3PY 0.00247 0.00000 -0.00037 0.00001 0.00933
29 3PZ -0.00510 0.00000 -0.00001 -0.00015 0.00827
26 27 28 29
26 2S 0.18362
27 3PX 0.00000 0.00049
28 3PY 0.00792 0.00000 0.00051
29 3PZ 0.00631 0.00000 0.00031 0.00048
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15355
2 2S -0.15749 2.35045
3 2PX 0.00000 0.00000 2.10600
4 2PY 0.00000 0.00000 0.00000 2.04772
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06615
6 3S 0.00028 -0.12506 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.09667 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.04695 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06196
10 4S 0.00224 -0.06890 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.01703 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00445 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
14 5XX 0.00006 -0.00362 0.00000 0.00000 0.00000
15 5YY 0.00007 -0.00594 0.00000 0.00000 0.00000
16 5ZZ 0.00006 -0.00455 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138
21 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225
22 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000
23 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013
24 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001
25 3 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138
26 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225
27 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000
28 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013
29 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001
6 7 8 9 10
6 3S 1.15970
7 3PX 0.00000 0.96775
8 3PY 0.00000 0.00000 0.53708
9 3PZ 0.00000 0.00000 0.00000 0.66201
10 4S 0.41625 0.00000 0.00000 0.00000 0.29916
11 4PX 0.00000 0.38050 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.07176 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.14430 0.00000
14 5XX -0.02178 0.00000 0.00000 0.00000 0.00175
15 5YY 0.00231 0.00000 0.00000 0.00000 -0.00065
16 5ZZ -0.01274 0.00000 0.00000 0.00000 -0.01136
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.01796 0.00000 0.06204 0.05126 -0.01243
21 2S -0.01915 0.00000 0.06419 0.05870 -0.06016
22 3PX 0.00000 0.00227 0.00000 0.00000 0.00000
23 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018
24 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038
25 3 H 1S 0.01796 0.00000 0.06204 0.05126 -0.01243
26 2S -0.01915 0.00000 0.06419 0.05870 -0.06016
27 3PX 0.00000 0.00227 0.00000 0.00000 0.00000
28 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018
29 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038
11 12 13 14 15
11 4PX 0.37411
12 4PY 0.00000 0.02440
13 4PZ 0.00000 0.00000 0.08197
14 5XX 0.00000 0.00000 0.00000 0.00398
15 5YY 0.00000 0.00000 0.00000 -0.00008 0.00105
16 5ZZ 0.00000 0.00000 0.00000 -0.00046 0.00049
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.01699 0.02048 -0.00101 0.00112
21 2S 0.00000 0.02325 0.03398 -0.00378 0.00148
22 3PX 0.00181 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004
24 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003
25 3 H 1S 0.00000 0.01699 0.02048 -0.00101 0.00112
26 2S 0.00000 0.02325 0.03398 -0.00378 0.00148
27 3PX 0.00181 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004
29 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003
16 17 18 19 20
16 5ZZ 0.00333
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00105
19 5YZ 0.00000 0.00000 0.00000 0.01255
20 2 H 1S 0.00257 0.00000 0.00000 0.00924 0.21419
21 2S 0.00479 0.00000 0.00000 0.00372 0.12574
22 3PX 0.00000 0.00000 0.00008 0.00000 0.00000
23 3PY 0.00019 0.00000 0.00000 0.00019 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000
25 3 H 1S 0.00257 0.00000 0.00000 0.00924 -0.00022
26 2S 0.00479 0.00000 0.00000 0.00372 -0.00366
27 3PX 0.00000 0.00000 0.00008 0.00000 0.00000
28 3PY 0.00019 0.00000 0.00000 0.00019 0.00003
29 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000
21 22 23 24 25
21 2S 0.18362
22 3PX 0.00000 0.00049
23 3PY 0.00000 0.00000 0.00051
24 3PZ 0.00000 0.00000 0.00000 0.00048
25 3 H 1S -0.00366 0.00000 0.00003 0.00000 0.21419
26 2S -0.00876 0.00000 0.00020 0.00000 0.12574
27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00020 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29
26 2S 0.18362
27 3PX 0.00000 0.00049
28 3PY 0.00000 0.00000 0.00051
29 3PZ 0.00000 0.00000 0.00000 0.00048
Gross orbital populations:
1
1 1 S 1S 1.99863
2 2S 1.98814
3 2PX 1.99223
4 2PY 1.98763
5 2PZ 1.98910
6 3S 1.42214
7 3PX 1.25611
8 3PY 0.82058
9 3PZ 0.96996
10 4S 0.49370
11 4PX 0.74121
12 4PY 0.17260
13 4PZ 0.32848
14 5XX -0.02986
15 5YY 0.00257
16 5ZZ -0.01012
17 5XY 0.00000
18 5XZ 0.00121
19 5YZ 0.03960
20 2 H 1S 0.50025
21 2S 0.40212
22 3PX 0.00462
23 3PY 0.00547
24 3PZ 0.00559
25 3 H 1S 0.50025
26 2S 0.40212
27 3PX 0.00462
28 3PY 0.00547
29 3PZ 0.00559
Condensed to atoms (all electrons):
1 2 3
1 S 15.597632 0.283130 0.283130
2 H 0.283130 0.650763 -0.015840
3 H 0.283130 -0.015840 0.650763
Mulliken charges:
1
1 S -0.163893
2 H 0.081946
3 H 0.081946
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 0.000000
Electronic spatial extent (au): <R**2>= 43.6256
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.5013 YY= -12.1626 ZZ= -13.4982
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4473 YY= 1.8915 ZZ= 0.5558
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6022 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5839 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0482 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.8424 YYYY= -21.9927 ZZZZ= -23.7494 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.7770 XXZZ= -7.9776 YYZZ= -6.7521
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.283942784948D+01 E-N=-9.746075454153D+02 KE= 3.980753220438D+02
Symmetry A1 KE= 3.218107540476D+02
Symmetry A2 KE= 1.256595208995D-34
Symmetry B1 KE= 3.854203461390D+01
Symmetry B2 KE= 3.772253338231D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -88.887412 120.978767
2 (A1)--O -7.951154 18.500909
3 (B2)--O -5.915882 17.506865
4 (A1)--O -5.912677 17.512157
5 (B1)--O -5.905525 17.527899
6 (A1)--O -0.746535 2.163505
7 (B2)--O -0.449625 1.354402
8 (A1)--O -0.367253 1.750039
9 (B1)--O -0.261806 1.743118
10 (B2)--V 0.021261 1.190569
11 (A1)--V 0.057804 1.433348
12 (B2)--V 0.312580 1.881740
13 (A1)--V 0.326981 1.405177
14 (A1)--V 0.345257 2.114102
15 (B1)--V 0.365097 2.253170
16 (B2)--V 0.674495 2.009960
17 (A1)--V 0.694039 2.157377
18 (A2)--V 0.734760 2.209074
19 (B1)--V 0.745486 2.221550
20 (A1)--V 0.754768 2.331145
21 (A1)--V 1.012278 2.577970
22 (B2)--V 1.175083 2.788263
23 (B2)--V 1.983343 2.836622
24 (A2)--V 2.033145 2.930918
25 (B1)--V 2.114109 3.018289
26 (A1)--V 2.167472 3.114914
27 (A1)--V 2.676134 4.549699
28 (B2)--V 2.799429 4.288842
29 (A1)--V 4.001734 12.716739
Total kinetic energy from orbitals= 3.980753220438D+02
******************************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: H2S Optimisation
Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -88.08395
2 S 1 S Cor( 2S) 1.99955 -8.54646
3 S 1 S Val( 3S) 1.74887 -0.74031
4 S 1 S Ryd( 4S) 0.00449 0.39606
5 S 1 S Ryd( 5S) 0.00000 3.93154
6 S 1 px Cor( 2p) 2.00000 -5.90178
7 S 1 px Val( 3p) 1.99125 -0.26189
8 S 1 px Ryd( 4p) 0.00644 0.36327
9 S 1 py Cor( 2p) 1.99993 -5.91038
10 S 1 py Val( 3p) 1.09493 -0.19864
11 S 1 py Ryd( 4p) 0.00917 0.35173
12 S 1 pz Cor( 2p) 1.99993 -5.90763
13 S 1 pz Val( 3p) 1.44006 -0.22112
14 S 1 pz Ryd( 4p) 0.00098 0.35010
15 S 1 dxy Ryd( 3d) 0.00000 0.80274
16 S 1 dxz Ryd( 3d) 0.00121 0.80634
17 S 1 dyz Ryd( 3d) 0.01117 1.21192
18 S 1 dx2y2 Ryd( 3d) 0.00191 0.94920
19 S 1 dz2 Ryd( 3d) 0.00211 0.85972
20 H 2 S Val( 1S) 0.84096 -0.11048 21 H 2 S Ryd( 2S) 0.00045 0.67069 22 H 2 px Ryd( 2p) 0.00055 2.00830 23 H 2 py Ryd( 2p) 0.00098 2.32332 24 H 2 pz Ryd( 2p) 0.00106 2.28166
25 H 3 S Val( 1S) 0.84096 -0.11048 26 H 3 S Ryd( 2S) 0.00045 0.67069 27 H 3 px Ryd( 2p) 0.00055 2.00830 28 H 3 py Ryd( 2p) 0.00098 2.32332 29 H 3 pz Ryd( 2p) 0.00106 2.28166
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 -0.31199 9.99941 6.27510 0.03748 16.31199
H 2 0.15600 0.00000 0.84096 0.00305 0.84400
H 3 0.15600 0.00000 0.84096 0.00305 0.84400
=======================================================================
* Total * 0.00000 9.99941 7.95702 0.04357 18.00000
Natural Population -------------------------------------------------------- Core 9.99941 ( 99.9941% of 10) Valence 7.95702 ( 99.4628% of 8) Natural Minimal Basis 17.95643 ( 99.7579% of 18) Natural Rydberg Basis 0.04357 ( 0.2421% of 18) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.75)3p( 4.53)3d( 0.02)4p( 0.02)
H 2 1S( 0.84)
H 3 1S( 0.84)
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 17.99556 0.00444 5 2 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 9.99941 ( 99.994% of 10) Valence Lewis 7.99616 ( 99.952% of 8) ================== ============================ Total Lewis 17.99556 ( 99.975% of 18) ----------------------------------------------------- Valence non-Lewis 0.00179 ( 0.010% of 18) Rydberg non-Lewis 0.00265 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.00444 ( 0.025% of 18) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99874) BD ( 1) S 1 - H 2
( 57.86%) 0.7607* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 0.0001 0.3938 -0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 0.7006
-0.0641 0.0000 -0.5845 0.0177 0.0000
0.0000 -0.0708 -0.0281 0.0258
( 42.14%) 0.6491* H 2 s( 99.80%)p 0.00( 0.20%)
0.9990 0.0007 0.0000 -0.0336 0.0300
2. (1.99874) BD ( 1) S 1 - H 3
( 57.86%) 0.7607* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 -0.0001 -0.3938 0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 0.7006
-0.0641 0.0000 0.5845 -0.0177 0.0000
0.0000 -0.0708 0.0281 -0.0258
( 42.14%) 0.6491* H 3 s( 99.80%)p 0.00( 0.20%)
-0.9990 -0.0007 0.0000 -0.0336 -0.0300
3. (2.00000) CR ( 1) S 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
0.0000 0.0000 0.0000 0.0000
4. (1.99955) CR ( 2) S 1 s(100.00%)
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
5. (2.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
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
6. (1.99993) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99978) LP ( 1) S 1 s( 68.90%)p 0.45( 31.07%)d 0.00( 0.03%)
0.0000 0.0000 0.8298 0.0218 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.5573 0.0105 0.0000
0.0000 0.0000 -0.0002 -0.0159
9. (1.99890) LP ( 2) S 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 0.0568 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
-0.0246 0.0000 0.0000 0.0000
10. (0.00001) RY*( 1) S 1 s( 0.18%)p 1.03( 0.19%)d99.99( 99.63%)
11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%)
14. (0.00001) RY*( 5) S 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%)
15. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.01%)d98.01( 98.99%)
18. (0.00000) RY*( 9) S 1 s( 99.54%)p 0.00( 0.31%)d 0.00( 0.15%)
19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%)
20. (0.00056) RY*( 1) H 2 s( 70.23%)p 0.42( 29.77%)
0.0075 0.8380 0.0000 -0.2087 -0.5041
21. (0.00055) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
22. (0.00018) RY*( 3) H 2 s( 28.55%)p 2.50( 71.45%)
-0.0214 0.5339 0.0000 0.1233 0.8362
23. (0.00002) RY*( 4) H 2 s( 1.42%)p69.58( 98.58%)
24. (0.00056) RY*( 1) H 3 s( 70.23%)p 0.42( 29.77%)
0.0075 0.8380 0.0000 0.2087 -0.5041
25. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
26. (0.00018) RY*( 3) H 3 s( 28.55%)p 2.50( 71.45%)
-0.0214 0.5339 0.0000 -0.1233 0.8362
27. (0.00002) RY*( 4) H 3 s( 1.42%)p69.58( 98.58%)
28. (0.00090) BD*( 1) S 1 - H 2
( 42.14%) 0.6491* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 -0.0001 -0.3938 0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 -0.7006
0.0641 0.0000 0.5845 -0.0177 0.0000
0.0000 0.0708 0.0281 -0.0258
( 57.86%) -0.7607* H 2 s( 99.80%)p 0.00( 0.20%)
-0.9990 -0.0007 0.0000 0.0336 -0.0300
29. (0.00090) BD*( 1) S 1 - H 3
( 42.14%) 0.6491* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 0.0001 0.3938 -0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 -0.7006
0.0641 0.0000 -0.5845 0.0177 0.0000
0.0000 0.0708 -0.0281 0.0258
( 57.86%) -0.7607* H 3 s( 99.80%)p 0.00( 0.20%)
0.9990 0.0007 0.0000 0.0336 0.0300
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
========================================================================================
1. BD ( 1) S 1 - H 2 133.7 90.0 131.7 90.0 2.0 -- -- --
2. BD ( 1) S 1 - H 3 133.7 270.0 131.7 270.0 2.0 -- -- --
8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- --
9. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- --
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 4. CR ( 2) S 1 / 20. RY*( 1) H 2 0.64 9.65 0.070 4. CR ( 2) S 1 / 24. RY*( 1) H 3 0.64 9.65 0.070 9. LP ( 2) S 1 / 21. RY*( 2) H 2 0.81 2.27 0.038 9. LP ( 2) S 1 / 25. RY*( 2) H 3 0.81 2.27 0.038
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2S)
1. BD ( 1) S 1 - H 2 1.99874 -0.57048
2. BD ( 1) S 1 - H 3 1.99874 -0.57048
3. CR ( 1) S 1 2.00000 -88.08396
4. CR ( 2) S 1 1.99955 -8.54640 20(v),24(v)
5. CR ( 3) S 1 2.00000 -5.90178
6. CR ( 4) S 1 1.99993 -5.91038
7. CR ( 5) S 1 1.99993 -5.90763
8. LP ( 1) S 1 1.99978 -0.63732
9. LP ( 2) S 1 1.99890 -0.26427 21(v),25(v)
10. RY*( 1) S 1 0.00001 0.96457
11. RY*( 2) S 1 0.00000 3.93147
12. RY*( 3) S 1 0.00000 0.36530
13. RY*( 4) S 1 0.00000 0.33878
14. RY*( 5) S 1 0.00001 0.34774
15. RY*( 6) S 1 0.00000 0.80274
16. RY*( 7) S 1 0.00000 0.80668
17. RY*( 8) S 1 0.00000 1.18725
18. RY*( 9) S 1 0.00000 0.39705
19. RY*( 10) S 1 0.00000 0.83211
20. RY*( 1) H 2 0.00056 1.10736
21. RY*( 2) H 2 0.00055 2.00830
22. RY*( 3) H 2 0.00018 1.74244
23. RY*( 4) H 2 0.00002 2.42096
24. RY*( 1) H 3 0.00056 1.10736
25. RY*( 2) H 3 0.00055 2.00830
26. RY*( 3) H 3 0.00018 1.74244
27. RY*( 4) H 3 0.00002 2.42096
28. BD*( 1) S 1 - H 2 0.00090 0.22913
29. BD*( 1) S 1 - H 3 0.00090 0.22913
-------------------------------
Total Lewis 17.99556 ( 99.9754%)
Valence non-Lewis 0.00179 ( 0.0099%)
Rydberg non-Lewis 0.00265 ( 0.0147%)
-------------------------------
Total unit 1 18.00000 (100.0000%)
Charge unit 1 0.00000
1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|6-31G(d,p)|H2S1|HS4018|
15-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=
grid=ultrafine pop=(full,nbo)||H2S Optimisation||0,1|S,0.,0.,-0.200087
8736|H,0.,-0.9747588192,0.7300941018|H,0.,0.9747588192,0.7300941018||V
ersion=EM64W-G09RevD.01|State=1-A1|HF=-399.3916241|RMSD=1.746e-009|RMS
F=1.207e-004|Dipole=0.,0.,0.5505214|Quadrupole=-1.8194728,1.4062489,0.
4132239,0.,0.,0.|PG=C02V [C2(S1),SGV(H2)]||@
TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 10:16:53 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\H2S\HS4018_H2S_OPT.chk" ---------------- H2S Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,-0.2000878736 H,0,0.,-0.9747588192,0.7300941018 H,0,0.,0.9747588192,0.7300941018 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3474 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.3474 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 92.681 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 -0.200088
2 1 0 0.000000 -0.974759 0.730094
3 1 0 0.000000 0.974759 0.730094
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.347365 0.000000
3 H 1.347365 1.949518 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.103354
2 1 0 0.000000 0.974759 -0.826828
3 1 0 0.000000 -0.974759 -0.826828
---------------------------------------------------------------------
Rotational constants (GHZ): 308.0473619 263.8807507 142.1293469
Standard basis: 6-31G(d,p) (6D, 7F)
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
29 basis functions, 66 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8394278495 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 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8
Initial guess from the checkpoint file: "H:\Comp Lab\Spring\Lab 2\New folder\H2S\HS4018_H2S_OPT.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=980466.
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.
Skip diagonalization as Alpha Fock matrix is already diagonal.
SCF Done: E(RB3LYP) = -399.391624136 A.U. after 1 cycles
NFock= 1 Conv=0.00D+00 -V/T= 2.0033
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 29
NBasis= 29 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 29 NOA= 9 NOB= 9 NVA= 20 NVB= 20
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=956949.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9.
9 vectors produced by pass 0 Test12= 2.00D-15 1.11D-08 XBig12= 1.38D+01 2.93D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 2.00D-15 1.11D-08 XBig12= 9.78D-01 5.86D-01.
9 vectors produced by pass 2 Test12= 2.00D-15 1.11D-08 XBig12= 5.20D-03 3.94D-02.
9 vectors produced by pass 3 Test12= 2.00D-15 1.11D-08 XBig12= 1.02D-05 1.31D-03.
8 vectors produced by pass 4 Test12= 2.00D-15 1.11D-08 XBig12= 3.30D-08 6.55D-05.
4 vectors produced by pass 5 Test12= 2.00D-15 1.11D-08 XBig12= 1.65D-11 1.73D-06.
1 vectors produced by pass 6 Test12= 2.00D-15 1.11D-08 XBig12= 3.85D-15 2.45D-08.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension 49 with 9 vectors.
Isotropic polarizability for W= 0.000000 14.85 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552
Alpha occ. eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181
Alpha virt. eigenvalues -- 0.02126 0.05780 0.31258 0.32698 0.34526
Alpha virt. eigenvalues -- 0.36510 0.67449 0.69404 0.73476 0.74549
Alpha virt. eigenvalues -- 0.75477 1.01228 1.17508 1.98334 2.03314
Alpha virt. eigenvalues -- 2.11411 2.16747 2.67613 2.79943 4.00173
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552
1 1 S 1S 0.99611 -0.27976 0.00000 -0.00240 0.00000
2 2S 0.01487 1.02200 0.00000 0.00895 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.99138
4 2PY 0.00000 0.00000 0.99067 0.00000 0.00000
5 2PZ -0.00006 -0.00813 0.00000 0.99081 0.00000
6 3S -0.02423 0.07826 0.00000 0.00005 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 0.02867
8 3PY 0.00000 0.00000 0.03124 0.00000 0.00000
9 3PZ 0.00000 -0.00144 0.00000 0.03061 0.00000
10 4S 0.00343 -0.01939 0.00000 0.00216 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00783
12 4PY 0.00000 0.00000 -0.00939 0.00000 0.00000
13 4PZ -0.00036 0.00315 0.00000 -0.00946 0.00000
14 5XX 0.00849 -0.01802 0.00000 0.00034 0.00000
15 5YY 0.00858 -0.01712 0.00000 -0.00050 0.00000
16 5ZZ 0.00858 -0.01733 0.00000 -0.00167 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00069
19 5YZ 0.00000 0.00000 -0.00199 0.00000 0.00000
20 2 H 1S 0.00016 -0.00143 -0.00202 0.00167 0.00000
21 2S -0.00051 0.00386 0.00187 -0.00206 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044
23 3PY 0.00011 0.00022 0.00052 -0.00085 0.00000
24 3PZ -0.00009 -0.00025 -0.00096 0.00024 0.00000
25 3 H 1S 0.00016 -0.00143 0.00202 0.00167 0.00000
26 2S -0.00051 0.00386 -0.00187 -0.00206 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00044
28 3PY -0.00011 -0.00022 0.00052 0.00085 0.00000
29 3PZ -0.00009 -0.00025 0.00096 0.00024 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (B2)--V
Eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181 0.02126
1 1 S 1S 0.07222 0.00000 0.03246 0.00000 0.00000
2 2S -0.32861 0.00000 -0.14987 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 -0.26488 0.00000
4 2PY 0.00000 -0.20599 0.00000 0.00000 -0.16945
5 2PZ 0.05356 0.00000 -0.22008 0.00000 0.00000
6 3S 0.67946 0.00000 0.33387 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.69502 0.00000
8 3PY 0.00000 0.51726 0.00000 0.00000 0.47790
9 3PZ -0.12779 0.00000 0.56012 0.00000 0.00000
10 4S 0.21422 0.00000 0.32140 0.00000 0.00000
11 4PX 0.00000 0.00000 0.00000 0.43243 0.00000
12 4PY 0.00000 0.11006 0.00000 0.00000 0.98780
13 4PZ -0.00798 0.00000 0.20204 0.00000 0.00000
14 5XX -0.03159 0.00000 0.02443 0.00000 0.00000
15 5YY 0.00890 0.00000 -0.00875 0.00000 0.00000
16 5ZZ 0.00677 0.00000 -0.03525 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 -0.02287 0.00000
19 5YZ 0.00000 -0.07919 0.00000 0.00000 0.13829
20 2 H 1S 0.14441 0.24454 -0.16257 0.00000 -0.18956
21 2S 0.06123 0.22901 -0.18867 0.00000 -0.95449
22 3PX 0.00000 0.00000 0.00000 0.01559 0.00000
23 3PY -0.01054 -0.00595 0.01037 0.00000 0.00428
24 3PZ 0.00898 0.01247 0.00131 0.00000 0.00914
25 3 H 1S 0.14441 -0.24454 -0.16257 0.00000 0.18956
26 2S 0.06123 -0.22901 -0.18867 0.00000 0.95449
27 3PX 0.00000 0.00000 0.00000 0.01559 0.00000
28 3PY 0.01054 -0.00595 -0.01037 0.00000 0.00428
29 3PZ 0.00898 -0.01247 0.00131 0.00000 -0.00914
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 0.05780 0.31258 0.32698 0.34526 0.36510
1 1 S 1S -0.03690 0.00000 -0.03857 -0.04725 0.00000
2 2S 0.15339 0.00000 -0.01486 0.05415 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.29516
4 2PY 0.00000 0.25606 0.00000 0.00000 0.00000
5 2PZ -0.14473 0.00000 -0.14028 0.22582 0.00000
6 3S -0.47185 0.00000 -1.05749 -1.07912 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18620
8 3PY 0.00000 -1.05037 0.00000 0.00000 0.00000
9 3PZ 0.43389 0.00000 0.62395 -0.89073 0.00000
10 4S -1.11780 0.00000 2.42208 1.67299 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 1.23858
12 4PY 0.00000 1.22765 0.00000 0.00000 0.00000
13 4PZ 1.00942 0.00000 -1.61103 0.59523 0.00000
14 5XX -0.07253 0.00000 0.15991 0.01460 0.00000
15 5YY 0.05714 0.00000 -0.18787 -0.09055 0.00000
16 5ZZ 0.01420 0.00000 -0.13667 -0.04118 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02140
19 5YZ 0.00000 0.14214 0.00000 0.00000 0.00000
20 2 H 1S 0.12519 -0.14753 -0.20365 -0.02187 0.00000
21 2S 1.25128 0.05259 -0.84899 -0.36670 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00492
23 3PY 0.01293 0.02638 0.02166 -0.00832 0.00000
24 3PZ -0.00195 -0.02357 -0.03281 -0.00055 0.00000
25 3 H 1S 0.12519 0.14753 -0.20365 -0.02187 0.00000
26 2S 1.25128 -0.05259 -0.84899 -0.36670 0.00000
27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00492
28 3PY -0.01293 0.02638 -0.02166 0.00832 0.00000
29 3PZ -0.00195 0.02357 -0.03281 -0.00055 0.00000
16 17 18 19 20
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 0.67449 0.69404 0.73476 0.74549 0.75477
1 1 S 1S 0.00000 -0.00875 0.00000 0.00000 -0.03250
2 2S 0.00000 0.00834 0.00000 0.00000 0.03710
3 2PX 0.00000 0.00000 0.00000 -0.01719 0.00000
4 2PY -0.14146 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 -0.01100 0.00000 0.00000 -0.11774
6 3S 0.00000 -0.21451 0.00000 0.00000 -0.79264
7 3PX 0.00000 0.00000 0.00000 0.05535 0.00000
8 3PY 0.53224 0.00000 0.00000 0.00000 0.00000
9 3PZ 0.00000 0.05143 0.00000 0.00000 0.43530
10 4S 0.00000 0.63264 0.00000 0.00000 2.38282
11 4PX 0.00000 0.00000 0.00000 0.00474 0.00000
12 4PY -1.26070 0.00000 0.00000 0.00000 0.00000
13 4PZ 0.00000 -0.35148 0.00000 0.00000 -1.31629
14 5XX 0.00000 -0.01049 0.00000 0.00000 -0.56452
15 5YY 0.00000 0.80306 0.00000 0.00000 0.15959
16 5ZZ 0.00000 -0.79849 0.00000 0.00000 0.41576
17 5XY 0.00000 0.00000 0.96469 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.96909 0.00000
19 5YZ 0.58900 0.00000 0.00000 0.00000 0.00000
20 2 H 1S -0.55447 0.13614 0.00000 0.00000 0.62789
21 2S 1.39749 -0.42423 0.00000 0.00000 -1.68461
22 3PX 0.00000 0.00000 0.10298 -0.09439 0.00000
23 3PY 0.02628 0.08653 0.00000 0.00000 -0.00613
24 3PZ -0.00635 0.09353 0.00000 0.00000 -0.01223
25 3 H 1S 0.55447 0.13614 0.00000 0.00000 0.62789
26 2S -1.39749 -0.42423 0.00000 0.00000 -1.68461
27 3PX 0.00000 0.00000 -0.10298 -0.09439 0.00000
28 3PY 0.02628 -0.08653 0.00000 0.00000 0.00613
29 3PZ 0.00635 0.09353 0.00000 0.00000 -0.01223
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 1.01228 1.17508 1.98334 2.03314 2.11411
1 1 S 1S -0.00496 0.00000 0.00000 0.00000 0.00000
2 2S 0.05927 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.03048
4 2PY 0.00000 0.05382 0.01267 0.00000 0.00000
5 2PZ -0.05086 0.00000 0.00000 0.00000 0.00000
6 3S 0.01514 0.00000 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.00000 0.00000 -0.07471
8 3PY 0.00000 -0.14665 -0.00392 0.00000 0.00000
9 3PZ 0.13501 0.00000 0.00000 0.00000 0.00000
10 4S -0.09335 0.00000 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 0.00000 0.00000 -0.16303
12 4PY 0.00000 0.14317 -0.15151 0.00000 0.00000
13 4PZ 0.08845 0.00000 0.00000 0.00000 0.00000
14 5XX 0.85016 0.00000 0.00000 0.00000 0.00000
15 5YY -0.45695 0.00000 0.00000 0.00000 0.00000
16 5ZZ -0.27742 0.00000 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 -0.31573 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.29748
19 5YZ 0.00000 0.79369 -0.02382 0.00000 0.00000
20 2 H 1S 0.68597 0.79000 0.07594 0.00000 0.00000
21 2S -0.35415 -0.65946 -0.03743 0.00000 0.00000
22 3PX 0.00000 0.00000 0.00000 0.71053 0.72464
23 3PY 0.05743 0.03916 0.55538 0.00000 0.00000
24 3PZ -0.02611 -0.09680 0.45075 0.00000 0.00000
25 3 H 1S 0.68597 -0.79000 -0.07594 0.00000 0.00000
26 2S -0.35415 0.65946 0.03743 0.00000 0.00000
27 3PX 0.00000 0.00000 0.00000 -0.71053 0.72464
28 3PY -0.05743 0.03916 0.55538 0.00000 0.00000
29 3PZ -0.02611 0.09680 -0.45075 0.00000 0.00000
26 27 28 29
(A1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.16747 2.67613 2.79943 4.00173
1 1 S 1S -0.00572 0.04236 0.00000 0.16526
2 2S 0.01131 -0.20686 0.00000 -0.75314
3 2PX 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.00000 0.14920 0.00000
5 2PZ 0.00197 0.13156 0.00000 -0.04500
6 3S -0.13543 0.98025 0.00000 6.36707
7 3PX 0.00000 0.00000 0.00000 0.00000
8 3PY 0.00000 0.00000 -0.65428 0.00000
9 3PZ 0.04358 -0.57242 0.00000 0.19992
10 4S 0.15752 0.70987 0.00000 -0.32163
11 4PX 0.00000 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 -0.17586 0.00000
13 4PZ -0.23264 -0.30295 0.00000 -0.01990
14 5XX 0.01639 -0.70466 0.00000 -2.63120
15 5YY -0.36378 -0.09450 0.00000 -2.81940
16 5ZZ 0.34890 -0.03036 0.00000 -2.81517
17 5XY 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.75351 0.00000
20 2 H 1S -0.04733 -0.13241 0.19224 0.09766
21 2S -0.04015 -0.55772 0.40817 0.02360
22 3PX 0.00000 0.00000 0.00000 0.00000
23 3PY 0.39078 0.69691 -0.57245 -0.21284
24 3PZ 0.61019 -0.46330 0.67810 0.17787
25 3 H 1S -0.04733 -0.13241 -0.19224 0.09766
26 2S -0.04015 -0.55772 -0.40817 0.02360
27 3PX 0.00000 0.00000 0.00000 0.00000
28 3PY -0.39078 -0.69691 -0.57245 0.21284
29 3PZ 0.61019 -0.46330 -0.67810 0.17787
Density Matrix:
1 2 3 4 5
1 1 S 1S 2.15355
2 2S -0.59944 2.35045
3 2PX 0.00000 0.00000 2.10600
4 2PY 0.00000 0.00000 0.00000 2.04772
5 2PZ -0.00689 0.03189 0.00000 0.00000 2.06615
6 3S 0.02776 -0.38739 0.00000 0.00000 -0.07534
7 3PX 0.00000 0.00000 -0.31134 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.15121 0.00000
9 3PZ 0.01856 -0.08629 0.00000 0.00000 -0.19954
10 4S 0.06947 -0.27662 0.00000 0.00000 -0.11393
11 4PX 0.00000 0.00000 -0.24460 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.06394 0.00000
13 4PZ 0.00953 -0.04905 0.00000 0.00000 -0.10858
14 5XX 0.02402 -0.02313 0.00000 0.00000 -0.01317
15 5YY 0.02740 -0.03798 0.00000 0.00000 0.00409
16 5ZZ 0.02549 -0.02909 0.00000 0.00000 0.01322
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.01074 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.02869 0.00000
20 2 H 1S 0.01142 -0.04906 0.00000 -0.10475 0.09036
21 2S -0.00657 0.02414 0.00000 -0.09064 0.08546
22 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000
23 3PY -0.00076 0.00427 0.00000 0.00348 -0.00738
24 3PZ 0.00134 -0.00680 0.00000 -0.00704 0.00087
25 3 H 1S 0.01142 -0.04906 0.00000 0.10475 0.09036
26 2S -0.00657 0.02414 0.00000 0.09064 0.08546
27 3PX 0.00000 0.00000 -0.00913 0.00000 0.00000
28 3PY 0.00076 -0.00427 0.00000 0.00348 0.00738
29 3PZ 0.00134 -0.00680 0.00000 0.00704 0.00087
6 7 8 9 10
6 3S 1.15970
7 3PX 0.00000 0.96775
8 3PY 0.00000 0.00000 0.53708
9 3PZ 0.20015 0.00000 0.00000 0.66201
10 4S 0.50252 0.00000 0.00000 0.30549 0.29916
11 4PX 0.00000 0.60064 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.11327 0.00000 0.00000
13 4PZ 0.12458 0.00000 0.00000 0.22778 0.12629
14 5XX -0.02984 0.00000 0.00000 0.03551 0.00293
15 5YY 0.00316 0.00000 0.00000 -0.01206 -0.00109
16 5ZZ -0.01746 0.00000 0.00000 -0.04128 -0.01904
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 -0.03183 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 -0.08205 0.00000 0.00000
20 2 H 1S 0.08745 0.00000 0.25286 -0.21892 -0.04257
21 2S -0.04215 0.00000 0.23703 -0.22714 -0.09521
22 3PX 0.00000 0.02165 0.00000 0.00000 0.00000
23 3PY -0.00737 0.00000 -0.00612 0.01426 0.00214
24 3PZ 0.01305 0.00000 0.01284 -0.00082 0.00470
25 3 H 1S 0.08745 0.00000 -0.25286 -0.21892 -0.04257
26 2S -0.04215 0.00000 -0.23703 -0.22714 -0.09521
27 3PX 0.00000 0.02165 0.00000 0.00000 0.00000
28 3PY 0.00737 0.00000 -0.00612 -0.01426 -0.00214
29 3PZ 0.01305 0.00000 -0.01284 -0.00082 0.00470
11 12 13 14 15
11 4PX 0.37411
12 4PY 0.00000 0.02440
13 4PZ 0.00000 0.00000 0.08197
14 5XX 0.00000 0.00000 0.01025 0.00398
15 5YY 0.00000 0.00000 -0.00378 -0.00023 0.00105
16 5ZZ 0.00000 0.00000 -0.01444 -0.00138 0.00148
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ -0.01977 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 -0.01739 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.05386 -0.06804 -0.01701 0.00547
21 2S 0.00000 0.05037 -0.07715 -0.01323 0.00425
22 3PX 0.01349 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00132 0.00438 0.00117 -0.00037
24 3PZ 0.00000 0.00276 0.00038 -0.00050 0.00014
25 3 H 1S 0.00000 -0.05386 -0.06804 -0.01701 0.00547
26 2S 0.00000 -0.05037 -0.07715 -0.01323 0.00425
27 3PX 0.01349 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00132 -0.00438 -0.00117 0.00037
29 3PZ 0.00000 -0.00276 0.00038 -0.00050 0.00014
16 17 18 19 20
16 5ZZ 0.00333
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00105
19 5YZ 0.00000 0.00000 0.00000 0.01255
20 2 H 1S 0.01347 0.00000 0.00000 -0.03872 0.21419
21 2S 0.01400 0.00000 0.00000 -0.03628 0.19101
22 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000
23 3PY -0.00088 0.00000 0.00000 0.00094 -0.00933
24 3PZ 0.00004 0.00000 0.00000 -0.00197 0.00827
25 3 H 1S 0.01347 0.00000 0.00000 0.03872 -0.02503
26 2S 0.01400 0.00000 0.00000 0.03628 -0.03298
27 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000
28 3PY 0.00088 0.00000 0.00000 0.00094 0.00351
29 3PZ 0.00004 0.00000 0.00000 0.00197 -0.00393
21 22 23 24 25
21 2S 0.18362
22 3PX 0.00000 0.00049
23 3PY -0.00792 0.00000 0.00051
24 3PZ 0.00631 0.00000 -0.00031 0.00048
25 3 H 1S -0.03298 0.00000 -0.00351 -0.00393 0.21419
26 2S -0.02617 0.00000 -0.00247 -0.00510 0.19101
27 3PX 0.00000 0.00049 0.00000 0.00000 0.00000
28 3PY 0.00247 0.00000 -0.00037 0.00001 0.00933
29 3PZ -0.00510 0.00000 -0.00001 -0.00015 0.00827
26 27 28 29
26 2S 0.18362
27 3PX 0.00000 0.00049
28 3PY 0.00792 0.00000 0.00051
29 3PZ 0.00631 0.00000 0.00031 0.00048
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.15355
2 2S -0.15749 2.35045
3 2PX 0.00000 0.00000 2.10600
4 2PY 0.00000 0.00000 0.00000 2.04772
5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06615
6 3S 0.00028 -0.12506 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 -0.09667 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 -0.04695 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06196
10 4S 0.00224 -0.06890 0.00000 0.00000 0.00000
11 4PX 0.00000 0.00000 -0.01703 0.00000 0.00000
12 4PY 0.00000 0.00000 0.00000 -0.00445 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00756
14 5XX 0.00006 -0.00362 0.00000 0.00000 0.00000
15 5YY 0.00007 -0.00594 0.00000 0.00000 0.00000
16 5ZZ 0.00006 -0.00455 0.00000 0.00000 0.00000
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138
21 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225
22 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000
23 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013
24 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001
25 3 H 1S 0.00002 -0.00100 0.00000 -0.00168 -0.00138
26 2S -0.00010 0.00279 0.00000 -0.00250 -0.00225
27 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000
28 3PY 0.00000 -0.00007 0.00000 -0.00005 -0.00013
29 3PZ 0.00000 -0.00010 0.00000 -0.00012 -0.00001
6 7 8 9 10
6 3S 1.15970
7 3PX 0.00000 0.96775
8 3PY 0.00000 0.00000 0.53708
9 3PZ 0.00000 0.00000 0.00000 0.66201
10 4S 0.41625 0.00000 0.00000 0.00000 0.29916
11 4PX 0.00000 0.38050 0.00000 0.00000 0.00000
12 4PY 0.00000 0.00000 0.07176 0.00000 0.00000
13 4PZ 0.00000 0.00000 0.00000 0.14430 0.00000
14 5XX -0.02178 0.00000 0.00000 0.00000 0.00175
15 5YY 0.00231 0.00000 0.00000 0.00000 -0.00065
16 5ZZ -0.01274 0.00000 0.00000 0.00000 -0.01136
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.01796 0.00000 0.06204 0.05126 -0.01243
21 2S -0.01915 0.00000 0.06419 0.05870 -0.06016
22 3PX 0.00000 0.00227 0.00000 0.00000 0.00000
23 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018
24 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038
25 3 H 1S 0.01796 0.00000 0.06204 0.05126 -0.01243
26 2S -0.01915 0.00000 0.06419 0.05870 -0.06016
27 3PX 0.00000 0.00227 0.00000 0.00000 0.00000
28 3PY 0.00103 0.00000 0.00061 0.00278 -0.00018
29 3PZ 0.00175 0.00000 0.00250 0.00007 0.00038
11 12 13 14 15
11 4PX 0.37411
12 4PY 0.00000 0.02440
13 4PZ 0.00000 0.00000 0.08197
14 5XX 0.00000 0.00000 0.00000 0.00398
15 5YY 0.00000 0.00000 0.00000 -0.00008 0.00105
16 5ZZ 0.00000 0.00000 0.00000 -0.00046 0.00049
17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 2 H 1S 0.00000 0.01699 0.02048 -0.00101 0.00112
21 2S 0.00000 0.02325 0.03398 -0.00378 0.00148
22 3PX 0.00181 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004
24 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003
25 3 H 1S 0.00000 0.01699 0.02048 -0.00101 0.00112
26 2S 0.00000 0.02325 0.03398 -0.00378 0.00148
27 3PX 0.00181 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00000 -0.00005 0.00040 -0.00005 0.00004
29 3PZ 0.00000 0.00025 0.00002 -0.00002 0.00003
16 17 18 19 20
16 5ZZ 0.00333
17 5XY 0.00000 0.00000
18 5XZ 0.00000 0.00000 0.00105
19 5YZ 0.00000 0.00000 0.00000 0.01255
20 2 H 1S 0.00257 0.00000 0.00000 0.00924 0.21419
21 2S 0.00479 0.00000 0.00000 0.00372 0.12574
22 3PX 0.00000 0.00000 0.00008 0.00000 0.00000
23 3PY 0.00019 0.00000 0.00000 0.00019 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000
25 3 H 1S 0.00257 0.00000 0.00000 0.00924 -0.00022
26 2S 0.00479 0.00000 0.00000 0.00372 -0.00366
27 3PX 0.00000 0.00000 0.00008 0.00000 0.00000
28 3PY 0.00019 0.00000 0.00000 0.00019 0.00003
29 3PZ 0.00000 0.00000 0.00000 0.00036 0.00000
21 22 23 24 25
21 2S 0.18362
22 3PX 0.00000 0.00049
23 3PY 0.00000 0.00000 0.00051
24 3PZ 0.00000 0.00000 0.00000 0.00048
25 3 H 1S -0.00366 0.00000 0.00003 0.00000 0.21419
26 2S -0.00876 0.00000 0.00020 0.00000 0.12574
27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PY 0.00020 0.00000 0.00000 0.00000 0.00000
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29
26 2S 0.18362
27 3PX 0.00000 0.00049
28 3PY 0.00000 0.00000 0.00051
29 3PZ 0.00000 0.00000 0.00000 0.00048
Gross orbital populations:
1
1 1 S 1S 1.99863
2 2S 1.98814
3 2PX 1.99223
4 2PY 1.98763
5 2PZ 1.98910
6 3S 1.42214
7 3PX 1.25611
8 3PY 0.82058
9 3PZ 0.96996
10 4S 0.49370
11 4PX 0.74121
12 4PY 0.17260
13 4PZ 0.32848
14 5XX -0.02986
15 5YY 0.00257
16 5ZZ -0.01012
17 5XY 0.00000
18 5XZ 0.00121
19 5YZ 0.03960
20 2 H 1S 0.50025
21 2S 0.40212
22 3PX 0.00462
23 3PY 0.00547
24 3PZ 0.00559
25 3 H 1S 0.50025
26 2S 0.40212
27 3PX 0.00462
28 3PY 0.00547
29 3PZ 0.00559
Condensed to atoms (all electrons):
1 2 3
1 S 15.597632 0.283130 0.283130
2 H 0.283130 0.650763 -0.015840
3 H 0.283130 -0.015840 0.650763
Mulliken charges:
1
1 S -0.163893
2 H 0.081946
3 H 0.081946
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 S 0.000000
APT charges:
1
1 S -0.070998
2 H 0.035499
3 H 0.035499
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 S 0.000000
Electronic spatial extent (au): <R**2>= 43.6256
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.5013 YY= -12.1626 ZZ= -13.4982
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4473 YY= 1.8915 ZZ= 0.5558
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6022 XYY= 0.0000
XXY= 0.0000 XXZ= -0.5839 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0482 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.8424 YYYY= -21.9927 ZZZZ= -23.7494 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.7770 XXZZ= -7.9776 YYZZ= -6.7521
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.283942784948D+01 E-N=-9.746075454153D+02 KE= 3.980753220438D+02
Symmetry A1 KE= 3.218107540476D+02
Symmetry A2 KE= 1.256595208995D-34
Symmetry B1 KE= 3.854203461390D+01
Symmetry B2 KE= 3.772253338231D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -88.887412 120.978767
2 (A1)--O -7.951154 18.500909
3 (B2)--O -5.915882 17.506865
4 (A1)--O -5.912677 17.512157
5 (B1)--O -5.905525 17.527899
6 (A1)--O -0.746535 2.163505
7 (B2)--O -0.449625 1.354402
8 (A1)--O -0.367253 1.750039
9 (B1)--O -0.261806 1.743118
10 (B2)--V 0.021261 1.190569
11 (A1)--V 0.057804 1.433348
12 (B2)--V 0.312580 1.881740
13 (A1)--V 0.326981 1.405177
14 (A1)--V 0.345257 2.114102
15 (B1)--V 0.365097 2.253170
16 (B2)--V 0.674495 2.009960
17 (A1)--V 0.694039 2.157377
18 (A2)--V 0.734760 2.209074
19 (B1)--V 0.745486 2.221550
20 (A1)--V 0.754768 2.331145
21 (A1)--V 1.012278 2.577970
22 (B2)--V 1.175083 2.788263
23 (B2)--V 1.983343 2.836622
24 (A2)--V 2.033145 2.930918
25 (B1)--V 2.114109 3.018289
26 (A1)--V 2.167472 3.114914
27 (A1)--V 2.676134 4.549699
28 (B2)--V 2.799429 4.288842
29 (A1)--V 4.001734 12.716739
Total kinetic energy from orbitals= 3.980753220438D+02
Exact polarizability: 11.217 0.000 17.584 0.000 0.000 15.738
Approx polarizability: 14.040 0.000 25.619 0.000 0.000 21.777
******************************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: H2S Optimisation
Storage needed: 2759 in NPA, 3479 in NBO ( 805306305 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 S 1 S Cor( 1S) 2.00000 -88.08395
2 S 1 S Cor( 2S) 1.99955 -8.54646
3 S 1 S Val( 3S) 1.74887 -0.74031
4 S 1 S Ryd( 4S) 0.00449 0.39606
5 S 1 S Ryd( 5S) 0.00000 3.93154
6 S 1 px Cor( 2p) 2.00000 -5.90178
7 S 1 px Val( 3p) 1.99125 -0.26189
8 S 1 px Ryd( 4p) 0.00644 0.36327
9 S 1 py Cor( 2p) 1.99993 -5.91038
10 S 1 py Val( 3p) 1.09493 -0.19864
11 S 1 py Ryd( 4p) 0.00917 0.35173
12 S 1 pz Cor( 2p) 1.99993 -5.90763
13 S 1 pz Val( 3p) 1.44006 -0.22112
14 S 1 pz Ryd( 4p) 0.00098 0.35010
15 S 1 dxy Ryd( 3d) 0.00000 0.80274
16 S 1 dxz Ryd( 3d) 0.00121 0.80634
17 S 1 dyz Ryd( 3d) 0.01117 1.21192
18 S 1 dx2y2 Ryd( 3d) 0.00191 0.94920
19 S 1 dz2 Ryd( 3d) 0.00211 0.85972
20 H 2 S Val( 1S) 0.84096 -0.11048 21 H 2 S Ryd( 2S) 0.00045 0.67069 22 H 2 px Ryd( 2p) 0.00055 2.00830 23 H 2 py Ryd( 2p) 0.00098 2.32332 24 H 2 pz Ryd( 2p) 0.00106 2.28166
25 H 3 S Val( 1S) 0.84096 -0.11048 26 H 3 S Ryd( 2S) 0.00045 0.67069 27 H 3 px Ryd( 2p) 0.00055 2.00830 28 H 3 py Ryd( 2p) 0.00098 2.32332 29 H 3 pz Ryd( 2p) 0.00106 2.28166
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
S 1 -0.31199 9.99941 6.27510 0.03748 16.31199
H 2 0.15600 0.00000 0.84096 0.00305 0.84400
H 3 0.15600 0.00000 0.84096 0.00305 0.84400
=======================================================================
* Total * 0.00000 9.99941 7.95702 0.04357 18.00000
Natural Population -------------------------------------------------------- Core 9.99941 ( 99.9941% of 10) Valence 7.95702 ( 99.4628% of 8) Natural Minimal Basis 17.95643 ( 99.7579% of 18) Natural Rydberg Basis 0.04357 ( 0.2421% of 18) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
S 1 [core]3S( 1.75)3p( 4.53)3d( 0.02)4p( 0.02)
H 2 1S( 0.84)
H 3 1S( 0.84)
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 17.99556 0.00444 5 2 0 2 0 0 0.00
-----------------------------------------------------------------------------
Structure accepted: No low occupancy Lewis orbitals
-------------------------------------------------------- Core 9.99941 ( 99.994% of 10) Valence Lewis 7.99616 ( 99.952% of 8) ================== ============================ Total Lewis 17.99556 ( 99.975% of 18) ----------------------------------------------------- Valence non-Lewis 0.00179 ( 0.010% of 18) Rydberg non-Lewis 0.00265 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.00444 ( 0.025% of 18) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.99874) BD ( 1) S 1 - H 2
( 57.86%) 0.7607* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 0.0001 0.3938 -0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 0.7006
-0.0641 0.0000 -0.5845 0.0177 0.0000
0.0000 -0.0708 -0.0281 0.0258
( 42.14%) 0.6491* H 2 s( 99.80%)p 0.00( 0.20%)
0.9990 0.0007 0.0000 -0.0336 0.0300
2. (1.99874) BD ( 1) S 1 - H 3
( 57.86%) 0.7607* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 -0.0001 -0.3938 0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 0.7006
-0.0641 0.0000 0.5845 -0.0177 0.0000
0.0000 -0.0708 0.0281 -0.0258
( 42.14%) 0.6491* H 3 s( 99.80%)p 0.00( 0.20%)
-0.9990 -0.0007 0.0000 -0.0336 -0.0300
3. (2.00000) CR ( 1) S 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
0.0000 0.0000 0.0000 0.0000
4. (1.99955) CR ( 2) S 1 s(100.00%)
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
5. (2.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
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
6. (1.99993) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
7. (1.99993) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
8. (1.99978) LP ( 1) S 1 s( 68.90%)p 0.45( 31.07%)d 0.00( 0.03%)
0.0000 0.0000 0.8298 0.0218 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.5573 0.0105 0.0000
0.0000 0.0000 -0.0002 -0.0159
9. (1.99890) LP ( 2) S 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9981 0.0568 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
-0.0246 0.0000 0.0000 0.0000
10. (0.00001) RY*( 1) S 1 s( 0.18%)p 1.03( 0.19%)d99.99( 99.63%)
11. (0.00000) RY*( 2) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)
12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)
13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%)
14. (0.00001) RY*( 5) S 1 s( 0.05%)p99.99( 99.95%)d 0.00( 0.00%)
15. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%)
17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.01%)d98.01( 98.99%)
18. (0.00000) RY*( 9) S 1 s( 99.54%)p 0.00( 0.31%)d 0.00( 0.15%)
19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%)
20. (0.00056) RY*( 1) H 2 s( 70.23%)p 0.42( 29.77%)
0.0075 0.8380 0.0000 -0.2087 -0.5041
21. (0.00055) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
22. (0.00018) RY*( 3) H 2 s( 28.55%)p 2.50( 71.45%)
-0.0214 0.5339 0.0000 0.1233 0.8362
23. (0.00002) RY*( 4) H 2 s( 1.42%)p69.58( 98.58%)
24. (0.00056) RY*( 1) H 3 s( 70.23%)p 0.42( 29.77%)
0.0075 0.8380 0.0000 0.2087 -0.5041
25. (0.00055) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 0.0000 0.0000
26. (0.00018) RY*( 3) H 3 s( 28.55%)p 2.50( 71.45%)
-0.0214 0.5339 0.0000 -0.1233 0.8362
27. (0.00002) RY*( 4) H 3 s( 1.42%)p69.58( 98.58%)
28. (0.00090) BD*( 1) S 1 - H 2
( 42.14%) 0.6491* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 -0.0001 -0.3938 0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 -0.7006
0.0641 0.0000 0.5845 -0.0177 0.0000
0.0000 0.0708 0.0281 -0.0258
( 57.86%) -0.7607* H 2 s( 99.80%)p 0.00( 0.20%)
-0.9990 -0.0007 0.0000 0.0336 -0.0300
29. (0.00090) BD*( 1) S 1 - H 3
( 42.14%) 0.6491* S 1 s( 15.66%)p 5.35( 83.69%)d 0.04( 0.65%)
0.0000 0.0001 0.3938 -0.0384 0.0000
0.0000 0.0000 0.0000 0.0000 -0.7006
0.0641 0.0000 -0.5845 0.0177 0.0000
0.0000 0.0708 -0.0281 0.0258
( 57.86%) -0.7607* H 3 s( 99.80%)p 0.00( 0.20%)
0.9990 0.0007 0.0000 0.0336 0.0300
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
========================================================================================
1. BD ( 1) S 1 - H 2 133.7 90.0 131.7 90.0 2.0 -- -- --
2. BD ( 1) S 1 - H 3 133.7 270.0 131.7 270.0 2.0 -- -- --
8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- --
9. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- --
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 4. CR ( 2) S 1 / 20. RY*( 1) H 2 0.64 9.65 0.070 4. CR ( 2) S 1 / 24. RY*( 1) H 3 0.64 9.65 0.070 9. LP ( 2) S 1 / 21. RY*( 2) H 2 0.81 2.27 0.038 9. LP ( 2) S 1 / 25. RY*( 2) H 3 0.81 2.27 0.038
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (H2S)
1. BD ( 1) S 1 - H 2 1.99874 -0.57048
2. BD ( 1) S 1 - H 3 1.99874 -0.57048
3. CR ( 1) S 1 2.00000 -88.08396
4. CR ( 2) S 1 1.99955 -8.54640 20(v),24(v)
5. CR ( 3) S 1 2.00000 -5.90178
6. CR ( 4) S 1 1.99993 -5.91038
7. CR ( 5) S 1 1.99993 -5.90763
8. LP ( 1) S 1 1.99978 -0.63732
9. LP ( 2) S 1 1.99890 -0.26427 21(v),25(v)
10. RY*( 1) S 1 0.00001 0.96457
11. RY*( 2) S 1 0.00000 3.93147
12. RY*( 3) S 1 0.00000 0.36530
13. RY*( 4) S 1 0.00000 0.33878
14. RY*( 5) S 1 0.00001 0.34774
15. RY*( 6) S 1 0.00000 0.80274
16. RY*( 7) S 1 0.00000 0.80668
17. RY*( 8) S 1 0.00000 1.18725
18. RY*( 9) S 1 0.00000 0.39705
19. RY*( 10) S 1 0.00000 0.83211
20. RY*( 1) H 2 0.00056 1.10736
21. RY*( 2) H 2 0.00055 2.00830
22. RY*( 3) H 2 0.00018 1.74244
23. RY*( 4) H 2 0.00002 2.42096
24. RY*( 1) H 3 0.00056 1.10736
25. RY*( 2) H 3 0.00055 2.00830
26. RY*( 3) H 3 0.00018 1.74244
27. RY*( 4) H 3 0.00002 2.42096
28. BD*( 1) S 1 - H 2 0.00090 0.22913
29. BD*( 1) S 1 - H 3 0.00090 0.22913
-------------------------------
Total Lewis 17.99556 ( 99.9754%)
Valence non-Lewis 0.00179 ( 0.0099%)
Rydberg non-Lewis 0.00265 ( 0.0147%)
-------------------------------
Total unit 1 18.00000 (100.0000%)
Charge unit 1 0.00000
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -69.9016 -63.5484 -56.9027 0.0040 0.0061 0.0064
Low frequencies --- 1223.6135 2691.8714 2711.6400
Diagonal vibrational polarizability:
0.0000000 0.0315553 0.1134794
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A1 A1 B2
Frequencies -- 1223.6135 2691.8714 2711.6400
Red. masses -- 1.0396 1.0357 1.0400
Frc consts -- 0.9170 4.4217 4.5055
IR Inten -- 4.9220 6.7347 8.6219
Atom AN X Y Z X Y Z X Y Z
1 16 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.03 0.00
2 1 0.00 -0.49 -0.51 0.00 0.52 -0.48 0.00 -0.51 0.49
3 1 0.00 0.49 -0.51 0.00 -0.52 -0.48 0.00 -0.51 -0.49
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 16 and mass 31.97207
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Molecular mass: 33.98772 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 5.85865 6.83923 12.69788
X 0.00000 0.00000 1.00000
Y 1.00000 0.00000 0.00000
Z 0.00000 1.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 2.
Rotational temperatures (Kelvin) 14.78392 12.66426 6.82112
Rotational constants (GHZ): 308.04736 263.88075 142.12935
Zero-point vibrational energy 39639.0 (Joules/Mol)
9.47395 (Kcal/Mol)
Vibrational temperatures: 1760.50 3873.00 3901.44
(Kelvin)
Zero-point correction= 0.015098 (Hartree/Particle)
Thermal correction to Energy= 0.017946
Thermal correction to Enthalpy= 0.018890
Thermal correction to Gibbs Free Energy= -0.004466
Sum of electronic and zero-point Energies= -399.376526
Sum of electronic and thermal Energies= -399.373679
Sum of electronic and thermal Enthalpies= -399.372734
Sum of electronic and thermal Free Energies= -399.396090
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 11.261 6.153 49.157
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 36.501
Rotational 0.889 2.981 12.618
Vibrational 9.484 0.191 0.038
Q Log10(Q) Ln(Q)
Total Bot 0.113309D+03 2.054264 4.730119
Total V=0 0.997035D+09 8.998710 20.720296
Vib (Bot) 0.113957D-06 -6.943258 -15.987443
Vib (V=0) 0.100274D+01 0.001188 0.002735
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.778822D+07 6.891438 15.868123
Rotational 0.127669D+03 2.106084 4.849438
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 16 0.000000000 0.000000000 -0.000263316
2 1 0.000000000 -0.000116339 0.000131658
3 1 0.000000000 0.000116339 0.000131658
-------------------------------------------------------------------
Cartesian Forces: Max 0.000263316 RMS 0.000120680
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000175059 RMS 0.000144610
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1 R2 A1
R1 0.27001
R2 -0.00146 0.27001
A1 0.00854 0.00854 0.17996
ITU= 0
Eigenvalues --- 0.17834 0.27016 0.27147
Angle between quadratic step and forces= 7.61 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00038599 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 7.70D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54615 0.00018 0.00000 0.00066 0.00066 2.54681
R2 2.54615 0.00018 0.00000 0.00066 0.00066 2.54681
A1 1.61759 -0.00004 0.00000 -0.00027 -0.00027 1.61732
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000472 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
Predicted change in Energy=-1.208488D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3474 -DE/DX = 0.0002 !
! R2 R(1,3) 1.3474 -DE/DX = 0.0002 !
! A1 A(2,1,3) 92.681 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|H2S1|HS4018| 15-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||H2S Optimisation||0,1|S,0.,0.,-0.2000878736|H,0.,-0.9 747588192,0.7300941018|H,0.,0.9747588192,0.7300941018||Version=EM64W-G 09RevD.01|State=1-A1|HF=-399.3916241|RMSD=0.000e+000|RMSF=1.207e-004|Z eroPoint=0.0150977|Thermal=0.0179456|Dipole=0.,0.,0.5505214|DipoleDeri v=-0.3132168,0.,0.,0.,-0.0494419,0.,0.,0.,0.1496661,0.1566084,0.,0.,0. ,0.024721,0.0085004,0.,0.12582,-0.074833,0.1566084,0.,0.,0.,0.024721,- 0.0085004,0.,-0.12582,-0.074833|Polar=11.2169256,0.,17.5843158,0.,0.,1 5.7380544|PG=C02V [C2(S1),SGV(H2)]|NImag=0||-0.00035061,0.,0.28404652, 0.,0.,0.30064207,0.00017531,0.,0.,-0.00016466,0.,-0.14202326,0.1061176 5,0.,0.15784778,0.,0.13565347,-0.15032104,0.,-0.12088556,0.13983051,0. 00017531,0.,0.,-0.00001064,0.,0.,-0.00016466,0.,-0.14202326,-0.1061176 5,0.,-0.01582452,-0.01476791,0.,0.15784778,0.,-0.13565347,-0.15032104, 0.,0.01476791,0.01049053,0.,0.12088556,0.13983051||0.,0.,0.00026332,0. ,0.00011634,-0.00013166,0.,-0.00011634,-0.00013166|||@
OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES.
SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 10:17:20 2019.