Output

Entering Link 1 = c:\software\g03\l1.exe PID= 3208.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.

All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the

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 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government

contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government

contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:

Gaussian 03, Revision B.05,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
**********************************************
Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003
22-Sep-2010
**********************************************
%chk=2
%mem=120MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route: MaxDisk=2000MB
-----------------------------
# opt freq b3lyp/6-311+g(d,p)
-----------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
H 1 B5 2 A4 5 D3 0
H 2 B6 1 A5 5 D4 0
H 5 B7 4 A6 3 D5 0
N 2 B8 1 A7 5 D6 0
O 3 B9 2 A8 1 D7 0
C 4 B10 3 A9 2 D8 0
O 11 B11 4 A10 3 D9 0
O 11 B12 4 A11 3 D10 0
H 13 B13 11 A12 4 D11 0
H 9 B14 2 A13 1 D12 0
Variables:
B1 1.37837
B2 2.43664
B3 1.46681
B4 1.3726
B5 1.09677
B6 1.10706
B7 1.10456
B8 1.36427
B9 1.24062
B10 1.46173
B11 1.23264
B12 1.37417
B13 0.97097
B14 0.99768
A1 92.16692
A2 87.45874
A3 120.71985
A4 120.65554
A5 121.69041
A6 120.24429
A7 121.78401
A8 145.23157
A9 117.8069
A10 130.70097
A11 113.77444
A12 108.86132
A13 120.37864
D1 0.02872
D2 -0.05231
D3 -179.91207
D4 179.97544
D5 -179.96068
D6 -0.0186
D7 179.95848
D8 179.8596
D9 1.34223
D10 -178.65308
D11 179.89901
D12 179.90852
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr
ad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- ---------------
-----------
! Name Definition Value Derivative
Info. !
---------------------------------------------------------------------
-----------
! R1 R(1,2) 1.3784 estimate
D2E/DX2 !
! R2 R(1,5) 1.4196 estimate
D2E/DX2 !
! R3 R(1,6) 1.0968 estimate
D2E/DX2 !
! R4 R(2,7) 1.1071 estimate
D2E/DX2 !
! R5 R(2,9) 1.3643 estimate
D2E/DX2 !
! R6 R(3,4) 1.4668 estimate
D2E/DX2 !
! R7 R(3,9) 1.4208 estimate
D2E/DX2 !
! R8 R(3,10) 1.2406 estimate
D2E/DX2 !
! R9 R(4,5) 1.3726 estimate
D2E/DX2 !
! R10 R(4,11) 1.4617 estimate
D2E/DX2 !
! R11 R(5,8) 1.1046 estimate
D2E/DX2 !
! R12 R(9,15) 0.9977 estimate
D2E/DX2 !
! R13 R(11,12) 1.2326 estimate
D2E/DX2 !
! R14 R(11,13) 1.3742 estimate
D2E/DX2 !
! R15 R(13,14) 0.971 estimate
D2E/DX2 !
! A1 A(2,1,5) 119.0692 estimate
D2E/DX2 !
! A2 A(2,1,6) 120.6555 estimate
D2E/DX2 !
! A3 A(5,1,6) 120.2752 estimate
D2E/DX2 !
! A4 A(1,2,7) 121.6904 estimate
D2E/DX2 !
! A5 A(1,2,9) 121.784 estimate
D2E/DX2 !
! A6 A(7,2,9) 116.5256 estimate
D2E/DX2 !
! A7 A(4,3,9) 115.7886 estimate
D2E/DX2 !
! A8 A(4,3,10) 127.3097 estimate
D2E/DX2 !
! A9 A(9,3,10) 116.9018 estimate
D2E/DX2 !
! A10 A(3,4,5) 120.7198 estimate
D2E/DX2 !
! A11 A(3,4,11) 117.8069 estimate
D2E/DX2 !
! A12 A(5,4,11) 121.4732 estimate
D2E/DX2 !
! A13 A(1,5,4) 120.5853 estimate
D2E/DX2 !
! A14 A(1,5,8) 119.1704 estimate
D2E/DX2 !
! A15 A(4,5,8) 120.2443 estimate
D2E/DX2 !
! A16 A(2,9,3) 122.0531 estimate
D2E/DX2 !
! A17 A(2,9,15) 120.3786 estimate
D2E/DX2 !
! A18 A(3,9,15) 117.5682 estimate
D2E/DX2 !
! A19 A(4,11,12) 130.701 estimate
D2E/DX2 !
! A20 A(4,11,13) 113.7744 estimate
D2E/DX2 !
! A21 A(12,11,13) 115.5246 estimate
D2E/DX2 !
! A22 A(11,13,14) 108.8613 estimate
D2E/DX2 !
! D1 D(5,1,2,7) 179.9754 estimate
D2E/DX2 !
! D2 D(5,1,2,9) -0.0186 estimate
D2E/DX2 !
! D3 D(6,1,2,7) 0.0634 estimate
D2E/DX2 !
! D4 D(6,1,2,9) -179.9307 estimate
D2E/DX2 !
! D5 D(2,1,5,4) -0.0373 estimate
D2E/DX2 !
! D6 D(2,1,5,8) 179.9945 estimate
D2E/DX2 !
! D7 D(6,1,5,4) 179.8751 estimate
D2E/DX2 !
! D8 D(6,1,5,8) -0.0931 estimate
D2E/DX2 !
! D9 D(1,2,9,3) 0.0393 estimate
D2E/DX2 !
! D10 D(1,2,9,15) 179.9085 estimate
D2E/DX2 !
! D11 D(7,2,9,3) -179.9551 estimate
D2E/DX2 !
! D12 D(7,2,9,15) -0.0858 estimate
D2E/DX2 !
! D13 D(9,3,4,5) -0.0498 estimate
D2E/DX2 !
! D14 D(9,3,4,11) 179.8621 estimate
D2E/DX2 !
! D15 D(10,3,4,5) 179.9981 estimate
D2E/DX2 !
! D16 D(10,3,4,11) -0.09 estimate
D2E/DX2 !
! D17 D(4,3,9,2) -0.0052 estimate
D2E/DX2 !
! D18 D(4,3,9,15) -179.878 estimate
D2E/DX2 !
! D19 D(10,3,9,2) 179.9521 estimate
D2E/DX2 !
! D20 D(10,3,9,15) 0.0793 estimate
D2E/DX2 !
! D21 D(3,4,5,1) 0.0714 estimate
D2E/DX2 !
! D22 D(3,4,5,8) -179.9607 estimate
D2E/DX2 !
! D23 D(11,4,5,1) -179.8372 estimate
D2E/DX2 !
! D24 D(11,4,5,8) 0.1307 estimate
D2E/DX2 !
! D25 D(3,4,11,12) 1.3422 estimate
D2E/DX2 !
! D26 D(3,4,11,13) -178.6531 estimate
D2E/DX2 !
! D27 D(5,4,11,12) -178.7466 estimate
D2E/DX2 !
! D28 D(5,4,11,13) 1.2581 estimate
D2E/DX2 !
! D29 D(4,11,13,14) 179.899 estimate
D2E/DX2 !
! D30 D(12,11,13,14) -0.0971 estimate
D2E/DX2 !
---------------------------------------------------------------------
-----------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 77 maximum allowed number of steps= 100.
ad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.378373
3 6 0 2.434894 0.000000 1.470504
4 6 0 2.425310 0.000734 0.003730
5 6 0 1.240764 -0.000018 -0.689726
6 1 0 -0.943489 0.001462 -0.559214
7 1 0 -0.941993 0.000417 1.959941
8 1 0 1.242716 -0.000111 -1.794280
9 7 0 1.159685 -0.000393 2.096960
10 8 0 3.426536 0.000513 2.216007
11 6 0 3.713764 0.004273 -0.686589
12 8 0 4.863556 -0.015007 -0.242720
13 8 0 3.608267 0.034280 -2.056374
14 1 0 4.500269 0.036346 -2.439926
15 1 0 1.135216 0.000989 3.094342
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.378373 0.000000
3 C 2.844484 2.436636 0.000000
4 C 2.425313 2.787790 1.466805 0.000000
5 C 1.419584 2.411748 2.468307 1.372601 0.000000
6 H 1.096766 2.155091 3.941222 3.415512 2.188150
7 H 2.174562 1.107056 3.412171 3.894290 3.432953
8 H 2.182610 3.407355 3.475645 2.152062 1.104556
9 N 2.396270 1.364271 1.420776 2.446103 2.787865
10 O 4.080666 3.527433 1.240616 2.428296 3.636054
11 C 3.776700 4.249250 2.507704 1.461734 2.473005
12 O 4.869632 5.126631 2.972164 2.450719 3.650296
13 O 4.153245 4.981792 3.717103 2.375825 2.733857
14 H 5.119275 5.901961 4.422506 3.205960 3.699850
15 H 3.296008 2.057491 2.079907 3.349063 3.785540
6 7 8 9 10
6 H 0.000000
7 H 2.519156 0.000000
8 H 2.510953 4.343631 0.000000
9 N 3.388009 2.106139 3.892126 0.000000
10 O 5.176773 4.376027 4.566342 2.269975 0.000000
11 C 4.658995 5.355390 2.707965 3.777762 2.916776
12 O 5.815687 6.209376 3.939294 4.380979 2.847913
13 O 4.791770 6.069333 2.380275 4.821508 4.276378
14 H 5.759583 6.998452 3.321120 5.634198 4.778274
15 H 4.203509 2.366783 4.889804 0.997684 2.453898
11 12 13 14 15
11 C 0.000000
12 O 1.232645 0.000000
13 O 1.374169 2.206245 0.000000
14 H 1.921928 2.227628 0.970970 0.000000
15 H 4.576501 5.003674 5.713753 6.477110 0.000000
Stoichiometry C6H5NO3
Framework group C1[X(C6H5NO3)]
Deg. of freedom 39
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.758619 -1.549921 -0.005936
2 6 0 2.519657 -0.400710 0.000830
3 6 0 0.540416 1.020487 0.002582
4 6 0 -0.261441 -0.207723 -0.003888
5 6 0 0.343307 -1.439912 -0.008677
6 1 0 2.236499 -2.537101 -0.007723
7 1 0 3.626148 -0.435936 0.003600
8 1 0 -0.268175 -2.359750 -0.014191
9 7 0 1.949515 0.838709 0.004584
10 8 0 0.125240 2.189562 0.007284
11 6 0 -1.716850 -0.071893 -0.003051
12 8 0 -2.430381 0.933102 -0.019538
13 8 0 -2.385256 -1.272324 0.020176
14 1 0 -3.340742 -1.099616 0.020835
15 1 0 2.520594 1.656756 0.010849
---------------------------------------------------------------------
Rotational constants (GHZ): 2.3930255 1.1773901
0.7891708
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 250 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
250 basis functions, 400 primitive gaussians, 260 cartesian
basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 500.4194382634 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60
Big=F
One-electron integrals computed using PRISM.
NBasis= 250 RedAO= T NBF= 250
NBsUse= 250 1.00D-06 NBFU= 250
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn=
4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128
cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB+HF-LYP) = -512.234830909 A.U. after 15 cycles
Convg = 0.5061D-08 -V/T = 2.0042
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.16486 -19.10910 -19.09722 -14.40120 -
10.31325
10.21207
Alpha occ. eigenvalues -- -1.10410 -1.05249 -1.00248 -0.97990
-0.85899
-0.58822
-0.47113
-0.39866
-0.25906
Alpha occ. eigenvalues -- -0.24951
Alpha virt. eigenvalues -- -0.09611 -0.02750 -0.02253 0.00128
0.00844
Alpha virt. eigenvalues -- 0.01095 0.02549 0.03569 0.03600
0.05096
0.09739
0.12655
0.15612
0.19626
0.23044
0.27185
0.30679
0.36214
0.42696
0.51498
0.57733
0.64365
0.70664
0.82147
0.90357
1.00045
1.08760
1.16927
1.25534
1.46038
1.54953
1.65446
1.74670
1.86556
1.97841
2.13521
2.39618
2.59990
2.72300
2.82657
2.91971
3.05693
3.30741
3.50857
3.72016
4.06797
4.95350
5.24536
23.59860
24.09202
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 7.910732 0.145399 0.993833 1.198513 -3.660343
0.339686
2 C 0.145399 5.489999 -0.399947 0.126866 0.169132 -
0.018688
3 C 0.993833 -0.399947 8.112731 -0.774151 -1.322428 -
0.026331
4 C 1.198513 0.126866 -0.774151 10.600886 -3.993455 -
0.019320
5 C -3.660343 0.169132 -1.322428 -3.993455 12.774591
0.065516
6 H 0.339686 -0.018688 -0.026331 -0.019320 0.065516
0.512023
7 H -0.009871 0.379517 0.007996 0.005899 0.004367 -
0.006194
8 H -0.012024 -0.002673 -0.012307 0.048312 0.338928 -
0.006590
9 N -0.108014 0.131765 0.189633 -0.483455 0.284707
0.009010
10 O -0.011365 0.036384 0.466557 -0.001790 -0.091481
0.000086
11 C -0.711457 0.140166 -1.010286 -1.007036 1.366006
0.007238
12 O 0.063079 0.002875 -0.054012 0.082701 -0.048054 -
0.000024
13 O 0.056192 0.002293 0.019657 -0.205930 0.032067
0.000253
14 H -0.024887 0.001209 -0.019970 -0.050431 0.008674
0.000000
15 H 0.005822 -0.031776 -0.044305 0.057358 -0.024352 -
0.000016
7 8 9 10 11 12
1 C -0.009871 -0.012024 -0.108014 -0.011365 -0.711457
0.063079
2 C 0.379517 -0.002673 0.131765 0.036384 0.140166
0.002875
3 C 0.007996 -0.012307 0.189633 0.466557 -1.010286 -
0.054012
4 C 0.005899 0.048312 -0.483455 -0.001790 -1.007036
0.082701
5 C 0.004367 0.338928 0.284707 -0.091481 1.366006 -
0.048054
6 H -0.006194 -0.006590 0.009010 0.000086 0.007238 -
0.000024
7 H 0.517620 -0.000255 -0.047395 -0.000375 0.003031 -
0.000010
8 H -0.000255 0.482930 0.000234 0.000185 -0.007662
0.000281
9 N -0.047395 0.000234 7.035512 -0.123754 0.002503 -
0.002016
10 O -0.000375 0.000185 -0.123754 8.120127 -0.057152 -
0.033872
11 C 0.003031 -0.007662 0.002503 -0.057152 6.722453
0.299369
12 O -0.000010 0.000281 -0.002016 -0.033872 0.299369
8.121876
13 O 0.000021 0.004887 0.001755 -0.004069 0.146776 -
0.139448
14 H 0.000001 -0.000954 -0.000057 0.000740 0.137727 -
0.014665
15 H -0.004784 0.000076 0.343442 0.014694 0.005938
0.000107
13 14 15
1 C 0.056192 -0.024887 0.005822
2 C 0.002293 0.001209 -0.031776
3 C 0.019657 -0.019970 -0.044305
4 C -0.205930 -0.050431 0.057358
5 C 0.032067 0.008674 -0.024352
6 H 0.000253 0.000000 -0.000016
7 H 0.000021 0.000001 -0.004784
8 H 0.004887 -0.000954 0.000076
9 N 0.001755 -0.000057 0.343442
10 O -0.004069 0.000740 0.014694
11 C 0.146776 0.137727 0.005938
12 O -0.139448 -0.014665 0.000107
13 O 8.147506 0.187931 -0.000015
14 H 0.187931 0.488940 -0.000002
15 H -0.000015 -0.000002 0.346180
Mulliken atomic charges:
1
1 C -0.175295
2 C -0.172520
3 C -0.126672
4 C 0.415031
5 C 0.096124
6 H 0.143350
7 H 0.150433
8 H 0.166633
9 N -0.233869
10 O -0.314916
11 C -0.037614
12 O -0.278186
13 O -0.249874
14 H 0.285744
15 H 0.331632
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.031945
2 C -0.022087
3 C -0.126672
4 C 0.415031
5 C 0.262757
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 N 0.097762
10 O -0.314916
11 C -0.037614
12 O -0.278186
13 O 0.035870
14 H 0.000000
15 H 0.000000
Electronic spatial extent (au): <R**2>= 1358.3841
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 5.0724 Y= -4.4559 Z= 0.0201 Tot= 6.7517
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.6255 YY= -63.2563 ZZ= -58.5806
XY= 7.6137 XZ= -0.0631 YZ= 0.0918
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 12.1953 YY= -8.4355 ZZ= -3.7598
XY= 7.6137 XZ= -0.0631 YZ= 0.0918
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 12.8244 YYY= -22.5539 ZZZ= 0.0720 XYY= 14.3655
XXY= -8.8530 XXZ= 0.5705 XZZ= -8.1697 YZZ= 5.1769
YYZ= -0.1045 XYZ= -0.0805
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -849.1229 YYYY= -595.8145 ZZZZ= -60.7268 XXXY= 100.6177
XXXZ= -1.1436 YYYX= 12.4111 YYYZ= 0.1198 ZZZX= 0.0534
ZZZY= -0.0871 XXYY= -258.0144 XXZZ= -203.0626 YYZZ= -111.3152
XXYZ= 0.3070 YYXZ= 0.0246 ZZXY= 6.8775
N-N= 5.004194382634D+02 E-N=-2.200018379212D+03 KE=
5.100778762349D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.005394661 -0.000027480 0.001478838
2 6 -0.012401462 0.000022626 0.003556442
3 6 0.033746471 -0.000065035 0.036252533
4 6 -0.000474087 -0.000039234 0.007346913
5 6 -0.008009401 0.000144497 -0.006625453
6 1 0.008277783 -0.000092697 0.007435902
7 1 0.013243092 -0.000002282 -0.007147113
8 1 0.001965764 0.000058616 0.014302953
9 7 -0.012411965 0.000021522 -0.041252001
10 8 -0.025585530 0.000044371 -0.021446843
11 6 0.063903059 -0.000293850 -0.015213404
12 8 -0.038875479 0.000229918 0.005354229
13 8 -0.020040282 0.000295751 -0.004978093
14 1 -0.002334419 -0.000270427 0.008832299
15 1 0.004391116 -0.000026296 0.012102797
-------------------------------------------------------------------
Cartesian Forces: Max 0.063903059 RMS 0.016913580
ad
Berny optimization.
Internal Forces: Max 0.034336593 RMS 0.009258488
Search for a local minimum.
Step number 1 out of a maximum of 77
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.01272 0.01296 0.01471 0.01509
0.01661
Eigenvalues --- 0.01802 0.02017 0.02033 0.02059
0.02161
Eigenvalues --- 0.02250 0.02286 0.16000 0.16000
0.16000
Eigenvalues --- 0.16000 0.16000 0.22000 0.22480
0.24441
Eigenvalues --- 0.25000 0.25000 0.25000 0.25000
0.32914
Eigenvalues --- 0.33183 0.34042 0.35171 0.36748
0.39875
Eigenvalues --- 0.42435 0.46906 0.48098 0.49213
0.50184
Eigenvalues --- 0.51494 0.53179 0.86802
0.899931000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-1.47427796D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04301262 RMS(Int)= 0.00115659
Variable Old X -DE/DX Delta X Delta X Delta X New
X
(Linear) (Quad) (Total)
R1 2.60475 -0.01554 0.00000 -0.03152 -0.03158
2.57317
R2 2.68262 -0.00439 0.00000 -0.00966 -0.00980
2.67282
R3 2.07259 -0.01091 0.00000 -0.03072 -0.03072
2.04186
R4 2.09203 -0.01502 0.00000 -0.04369 -0.04369
2.04834
R5 2.57810 -0.00832 0.00000 -0.01671 -0.01663
2.56147
R6 2.77186 -0.00238 0.00000 -0.00500 -0.00495
2.76691
R7 2.68488 -0.00253 0.00000 -0.00615 -0.00601
2.67887
R8 2.34443 -0.03334 0.00000 -0.03777 -0.03777
2.30666
R9 2.59384 0.00353 0.00000 0.00800 0.00792
2.60175
R10 2.76228 0.00518 0.00000 0.01354 0.01354
2.77582
R11 2.08731 -0.01430 0.00000 -0.04126 -0.04126
2.04605
R12 1.88535 0.01199 0.00000 0.02419 0.02419
1.90954
R13 2.32936 -0.03434 0.00000 -0.03754 -0.03754
2.29182
R14 2.59680 -0.00213 0.00000 -0.00412 -0.00412
2.59268
R15 1.83487 -0.00563 0.00000 -0.01031 -0.01031
1.82456
A1 2.07815 -0.00299 0.00000 -0.01544 -0.01564
2.06251
A2 2.10584 -0.00076 0.00000 -0.00517 -0.00507
2.10077
A3 2.09920 0.00375 0.00000 0.02061 0.02071
2.11991
A4 2.12390 0.00270 0.00000 0.01578 0.01576
2.13966
A5 2.12553 -0.00357 0.00000 -0.02111 -0.02108
2.10445
A6 2.03376 0.00087 0.00000 0.00533 0.00532
2.03907
A7 2.02089 -0.01250 0.00000 -0.04685 -0.04664
1.97425
A8 2.22197 0.00418 0.00000 0.01561 0.01550
2.23747
A9 2.04032 0.00832 0.00000 0.03124 0.03114
2.07146
A10 2.10696 -0.00231 0.00000 -0.00538 -0.00541
2.10155
A11 2.05612 0.00733 0.00000 0.02603 0.02604
2.08216
A12 2.12011 -0.00502 0.00000 -0.02065 -0.02063
2.09947
A13 2.10461 0.00610 0.00000 0.02819 0.02797
2.13258
A14 2.07992 -0.00097 0.00000 -0.00219 -0.00208
2.07784
A15 2.09866 -0.00513 0.00000 -0.02600 -0.02589
2.07277
A16 2.13023 0.01527 0.00000 0.06059 0.06080
2.19103
A17 2.10100 -0.00322 0.00000 -0.00503 -0.00513
2.09587
A18 2.05195 -0.01205 0.00000 -0.05556 -0.05567
1.99628
A19 2.28116 -0.01435 0.00000 -0.05419 -0.05419
2.22697
A20 1.98574 -0.01557 0.00000 -0.05880 -0.05880
1.92694
A21 2.01628 0.02991 0.00000 0.11299 0.11299
2.12927
A22 1.89999 -0.01321 0.00000 -0.07559 -0.07559
1.82440
D1 3.14116 0.00000 0.00000 -0.00004 -0.00003
3.14114
D2 -0.00032 -0.00001 0.00000 -0.00030 -0.00030 -
0.00062
D3 0.00111 -0.00002 0.00000 -0.00055 -0.00054
0.00056
D4 -3.14038 -0.00003 0.00000 -0.00082 -0.00081 -
3.14120
D5 -0.00065 0.00005 0.00000 0.00143 0.00143
0.00078
D6 3.14150 0.00001 0.00000 0.00012 0.00010 -
3.14159
D7 3.13941 0.00007 0.00000 0.00192 0.00193
3.14134
D8 -0.00163 0.00002 0.00000 0.00060 0.00060 -
0.00103
D9 0.00069 -0.00002 0.00000 -0.00044 -0.00044
0.00025
D10 3.14000 0.00002 0.00000 0.00052 0.00053
3.14053
D11 -3.14081 -0.00002 0.00000 -0.00070 -0.00069 -
3.14150
D12 -0.00150 0.00001 0.00000 0.00027 0.00028 -
0.00122
D13 -0.00087 0.00003 0.00000 0.00101 0.00099
0.00012
D14 3.13919 0.00007 0.00000 0.00208 0.00208
3.14127
D15 3.14156 0.00003 0.00000 0.00107 0.00106 -
3.14056
D16 -0.00157 0.00006 0.00000 0.00214 0.00215
0.00058
D17 -0.00009 0.00001 0.00000 0.00011 0.00011
0.00002
D18 -3.13946 -0.00003 0.00000 -0.00088 -0.00087 -
3.14033
D19 3.14076 0.00001 0.00000 0.00005 0.00004
3.14080
D20 0.00138 -0.00003 0.00000 -0.00094 -0.00093
0.00045
D21 0.00125 -0.00006 0.00000 -0.00176 -0.00178 -
0.00053
D22 -3.14091 -0.00001 0.00000 -0.00043 -0.00044 -
3.14135
D23 -3.13875 -0.00010 0.00000 -0.00292 -0.00292
3.14152
D24 0.00228 -0.00006 0.00000 -0.00158 -0.00158
0.00070
D25 0.02343 -0.00001 0.00000 -0.00037 -0.00043
0.02300
D26 -3.11808 -0.00012 0.00000 -0.00405 -0.00400 -
3.12208
D27 -3.11972 0.00003 0.00000 0.00073 0.00067 -
3.11905
D28 0.02196 -0.00008 0.00000 -0.00295 -0.00290
0.01906
D29 3.13983 0.00013 0.00000 0.00397 0.00409 -
3.13927
D30 -0.00169 0.00004 0.00000 0.00088 0.00076 -
0.00093
Item Value Threshold Converged?
Maximum Force 0.034337 0.000450 NO
RMS Force 0.009258 0.000300 NO
Maximum Displacement 0.184088 0.001800 NO
RMS Displacement 0.043029 0.001200 NO
Predicted change in Energy=-7.732607D-03
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.011725 0.000612 -0.011796
2 6 0 -0.002748 -0.000913 1.349789
3 6 0 2.459056 0.001282 1.491434
4 6 0 2.454919 0.003238 0.027256
5 6 0 1.265576 0.003171 -0.666295
6 1 0 -0.914703 0.000821 -0.567879
7 1 0 -0.922133 -0.002475 1.923940
8 1 0 1.293672 0.004413 -1.748653
9 7 0 1.156858 -0.000719 2.051658
10 8 0 3.420453 0.002066 2.243535
11 6 0 3.733874 0.005851 -0.695191
12 8 0 4.850618 -0.015440 -0.222682
13 8 0 3.518023 0.032475 -2.049832
14 1 0 4.402854 0.030031 -2.436212
15 1 0 1.137450 -0.000928 3.061956
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.361663 0.000000
3 C 2.872129 2.465877 0.000000
4 C 2.443507 2.790921 1.464186 0.000000
5 C 1.414396 2.381860 2.465805 1.376789 0.000000
6 H 1.080508 2.123467 3.952596 3.421774 2.182500
7 H 2.149227 1.083937 3.408741 3.873232 3.390490
8 H 2.158720 3.358732 3.443297 2.121874 1.082723
9 N 2.359910 1.355473 1.417595 2.404825 2.720130
10 O 4.087290 3.537951 1.220631 2.417468 3.620857
11 C 3.784369 4.259617 2.531109 1.468899 2.468469
12 O 4.843512 5.101768 2.942455 2.408774 3.612432
13 O 4.055703 4.894320 3.696343 2.333525 2.643586
14 H 5.016041 5.808966 4.382417 3.140675 3.602199
15 H 3.273409 2.057077 2.052604 3.308345 3.730454
6 7 8 9 10
6 H 0.000000
7 H 2.491832 0.000000
8 H 2.504228 4.289264 0.000000
9 N 3.339662 2.082911 3.802777 0.000000
10 O 5.166974 4.354333 4.523358 2.271715 0.000000
11 C 4.650323 5.342127 2.657889 3.766463 2.955394
12 O 5.775668 6.158961 3.870510 4.337822 2.850947
13 O 4.673996 5.958781 2.244823 4.732698 4.294583
14 H 5.636304 6.882403 3.184400 5.538810 4.781832
15 H 4.169776 2.353076 4.813148 1.010484 2.425268
11 12 13 14 15
11 C 0.000000
12 O 1.212780 0.000000
13 O 1.371989 2.261987 0.000000
14 H 1.865280 2.258822 0.965516 0.000000
15 H 4.567014 4.957486 5.639026 6.394815 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.743250 -1.547817 0.006083
2 6 0 -2.503244 -0.417990 0.001043
3 6 0 -0.523877 1.052600 -0.003410
4 6 0 0.276919 -0.173181 0.001706
5 6 0 -0.335979 -1.406018 0.005883
6 1 0 -2.211956 -2.521368 0.009152
7 1 0 -3.586888 -0.443216 0.000421
8 1 0 0.282023 -2.295033 0.009849
9 7 0 -1.919764 0.805463 -0.003281
10 8 0 -0.133617 2.209152 -0.008440
11 6 0 1.742491 -0.074371 0.001764
12 8 0 2.416092 0.933975 0.020059
13 8 0 2.306256 -1.325020 -0.018181
14 1 0 3.257877 -1.161850 -0.014438
15 1 0 -2.490921 1.639031 -0.007938
---------------------------------------------------------------------
0.7995705
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
Initial guess read from the read-write file:
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
4 AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
cycles.
Convg = 0.4846D-08 -V/T = 2.0037
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000264570 0.000018778 -0.003556800
2 6 -0.001190893 -0.000022032 0.003920756
3 6 0.010531241 -0.000055242 0.007137659
4 6 -0.005342402 0.000085351 0.004246129
5 6 -0.002885532 -0.000007668 0.001541390
6 1 0.000193350 -0.000037236 -0.000086144
7 1 0.001058081 0.000002613 0.000829717
8 1 0.000243756 0.000041585 0.000699314
9 7 -0.004466378 0.000028541 -0.004504695
10 8 -0.007188318 0.000041514 -0.003732028
11 6 0.011798805 -0.000589401 0.001968320
12 8 -0.012978935 0.000453039 -0.007770076
13 8 0.006912547 0.000058462 0.001641929
14 1 0.001731151 0.000008072 -0.003819263
15 1 0.001318958 -0.000026376 0.001483792
-------------------------------------------------------------------
ad
Berny optimization.
Update second derivatives using D2CorX and points 1 2
Trust test= 9.40D-01 RLast= 2.21D-01 DXMaxT set to 4.24D-01
Eigenvalues --- 0.01272 0.01296 0.01504 0.01523
0.01648
Eigenvalues --- 0.01811 0.02018 0.02033 0.02053
0.02158
Eigenvalues --- 0.02248 0.02286 0.15686 0.16000
0.16000
Eigenvalues --- 0.16000 0.16599 0.20480 0.22025
0.24225
Eigenvalues --- 0.24601 0.25000 0.25000 0.30544
0.32478
Eigenvalues --- 0.33067 0.33932 0.35278 0.38652
0.39778
Eigenvalues --- 0.42650 0.47045 0.47894 0.49909
0.50339
Eigenvalues --- 0.51452 0.53835 0.80081
0.886541000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Quartic linear search produced a step of -0.01997.
X
R1 2.57317 0.00276 0.00063 0.00115 0.00178
2.57495
R2 2.67282 0.00004 0.00020 -0.00110 -0.00091
2.67191
R3 2.04186 -0.00012 0.00061 -0.00453 -0.00392
2.03794
R4 2.04834 -0.00046 0.00087 -0.00731 -0.00644
2.04191
R5 2.56147 -0.00175 0.00033 -0.00566 -0.00533
2.55614
R6 2.76691 0.00238 0.00010 0.00578 0.00589
2.77280
R7 2.67887 0.00172 0.00012 0.00300 0.00312
2.68199
R8 2.30666 -0.00796 0.00075 -0.01410 -0.01335
2.29331
R9 2.60175 0.00204 -0.00016 0.00515 0.00499
2.60675
R10 2.77582 0.01042 -0.00027 0.02951 0.02924
2.80505
R11 2.04605 -0.00069 0.00082 -0.00766 -0.00683
2.03922
R12 1.90954 0.00146 -0.00048 0.00625 0.00577
1.91531
R13 2.29182 -0.01499 0.00075 -0.02139 -0.02064
2.27118
R14 2.59268 0.00079 0.00008 0.00098 0.00106
2.59374
R15 1.82456 0.00311 0.00021 0.00432 0.00452
1.82909
A1 2.06251 -0.00043 0.00031 -0.00403 -0.00373
2.05878
A2 2.10077 0.00039 0.00010 0.00132 0.00143
2.10220
A3 2.11991 0.00004 -0.00041 0.00271 0.00230
2.12221
A4 2.13966 0.00194 -0.00031 0.01313 0.01282
2.15248
A5 2.10445 -0.00130 0.00042 -0.00914 -0.00872
2.09573
A6 2.03907 -0.00065 -0.00011 -0.00399 -0.00410
2.03498
A7 1.97425 -0.00100 0.00093 -0.01067 -0.00973
1.96452
A8 2.23747 0.00222 -0.00031 0.01096 0.01064
2.24811
A9 2.07146 -0.00122 -0.00062 -0.00028 -0.00091
2.07055
A10 2.10155 -0.00158 0.00011 -0.00681 -0.00670
2.09485
A11 2.08216 -0.00121 -0.00052 -0.00117 -0.00169
2.08047
A12 2.09947 0.00278 0.00041 0.00799 0.00840
2.10787
A13 2.13258 0.00170 -0.00056 0.01161 0.01104
2.14362
A14 2.07784 -0.00058 0.00004 -0.00255 -0.00250
2.07533
A15 2.07277 -0.00112 0.00052 -0.00906 -0.00853
2.06424
A16 2.19103 0.00260 -0.00121 0.01905 0.01785
2.20888
A17 2.09587 -0.00001 0.00010 0.00173 0.00183
2.09770
A18 1.99628 -0.00259 0.00111 -0.02078 -0.01967
1.97661
A19 2.22697 -0.00276 0.00108 -0.01811 -0.01704
2.20993
A20 1.92694 0.01033 0.00117 0.03219 0.03335
1.96028
A21 2.12927 -0.00757 -0.00226 -0.01404 -0.01632
2.11295
A22 1.82440 0.00512 0.00151 0.02070 0.02220
1.84660
D1 3.14114 0.00000 0.00000 0.00026 0.00026
3.14140
D2 -0.00062 0.00001 0.00001 0.00028 0.00028 -
0.00034
D3 0.00056 -0.00001 0.00001 -0.00062 -0.00060 -
0.00004
D4 -3.14120 -0.00001 0.00002 -0.00060 -0.00059
3.14140
D5 0.00078 0.00001 -0.00003 0.00055 0.00052
0.00130
D6 -3.14159 0.00000 0.00000 -0.00013 -0.00014
3.14146
D7 3.14134 0.00003 -0.00004 0.00144 0.00140 -
3.14044
D8 -0.00103 0.00002 -0.00001 0.00076 0.00074 -
0.00028
D9 0.00025 -0.00001 0.00001 -0.00052 -0.00051 -
0.00026
D10 3.14053 0.00001 -0.00001 0.00036 0.00035
3.14088
D11 -3.14150 -0.00001 0.00001 -0.00051 -0.00049
3.14119
D12 -0.00122 0.00001 -0.00001 0.00037 0.00037 -
0.00085
D13 0.00012 0.00001 -0.00002 0.00084 0.00082
0.00094
D14 3.14127 0.00005 -0.00004 0.00269 0.00264 -
3.13928
D15 -3.14056 0.00002 -0.00002 0.00147 0.00145 -
3.13911
D16 0.00058 0.00005 -0.00004 0.00332 0.00328
0.00385
D17 0.00002 0.00000 0.00000 -0.00004 -0.00005 -
0.00003
D18 -3.14033 -0.00002 0.00002 -0.00089 -0.00087 -
3.14120
D19 3.14080 0.00000 0.00000 -0.00060 -0.00061
3.14020
D20 0.00045 -0.00002 0.00002 -0.00145 -0.00143 -
0.00097
D21 -0.00053 -0.00002 0.00004 -0.00113 -0.00109 -
0.00162
D22 -3.14135 -0.00001 0.00001 -0.00045 -0.00044
3.14139
D23 3.14152 -0.00005 0.00006 -0.00300 -0.00294
3.13858
D24 0.00070 -0.00004 0.00003 -0.00232 -0.00229 -
0.00159
D25 0.02300 -0.00011 0.00001 -0.00663 -0.00662
0.01637
D26 -3.12208 0.00007 0.00008 0.00340 0.00347 -
3.11861
D27 -3.11905 -0.00008 -0.00001 -0.00479 -0.00479 -
3.12384
D28 0.01906 0.00010 0.00006 0.00525 0.00530
0.02436
D29 -3.13927 -0.00005 -0.00008 -0.00266 -0.00275
3.14117
D30 -0.00093 0.00012 -0.00002 0.00670 0.00670
0.00576
RMS Force 0.003172 0.000300 NO
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.004349 0.000795 -0.005089
2 6 0 -0.014522 -0.001067 1.357476
3 6 0 2.457951 0.001617 1.490988
4 6 0 2.448280 0.003224 0.023720
5 6 0 1.249445 0.003713 -0.658649
6 1 0 -0.929957 0.000184 -0.558503
7 1 0 -0.921752 -0.003159 1.944396
8 1 0 1.275360 0.005092 -1.737444
9 7 0 1.150913 -0.000506 2.044084
10 8 0 3.408619 0.003344 2.245290
11 6 0 3.739191 0.002531 -0.709017
12 8 0 4.838754 -0.015058 -0.224130
13 8 0 3.565851 0.033390 -2.070229
14 1 0 4.456367 0.030649 -2.449470
15 1 0 1.145344 -0.001263 3.057605
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.362604 0.000000
3 C 2.881175 2.476076 0.000000
4 C 2.452799 2.800770 1.467301 0.000000
5 C 1.413913 2.379579 2.466055 1.379432 0.000000
6 H 1.078433 2.123440 3.959588 3.428043 2.181705
7 H 2.154562 1.080531 3.409984 3.878937 3.389688
8 H 2.153770 3.352963 3.438212 2.115997 1.079107
9 N 2.352391 1.352653 1.419248 2.401051 2.704532
10 O 4.088101 3.536401 1.213567 2.420254 3.618687
11 C 3.809149 4.284947 2.545899 1.484371 2.490256
12 O 4.848079 5.104503 2.934302 2.403358 3.615563
13 O 4.124584 4.956754 3.729707 2.373709 2.712780
14 H 5.086637 5.872196 4.418338 3.185880 3.673161
15 H 3.271375 2.058088 2.043828 3.301836 3.717715
6 7 8 9 10
6 H 0.000000
7 H 2.502915 0.000000
8 H 2.500670 4.287577 0.000000
9 N 3.332189 2.075063 3.783579 0.000000
10 O 5.165705 4.340818 4.518072 2.266657 0.000000
11 C 4.671574 5.363304 2.669856 3.778724 2.972745
12 O 5.778413 6.155166 3.871472 4.329569 2.853709
13 O 4.743280 6.021389 2.314713 4.770811 4.318487
14 H 5.708693 6.944880 3.259822 5.578442 4.810332
15 H 4.169306 2.347791 4.796815 1.013537 2.404640
11 12 13 14 15
11 C 0.000000
12 O 1.201858 0.000000
13 O 1.372551 2.242924 0.000000
14 H 1.882632 2.258417 0.967910 0.000000
15 H 4.573347 4.940774 5.670514 6.425867 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.756234 -1.553188 0.005760
2 6 0 -2.516271 -0.422253 0.001216
3 6 0 -0.527550 1.052847 -0.003500
4 6 0 0.273685 -0.176366 0.001801
5 6 0 -0.349921 -1.406787 0.005205
6 1 0 -2.223064 -2.525336 0.009500
7 1 0 -3.596747 -0.433087 0.001062
8 1 0 0.266727 -2.292339 0.008886
9 7 0 -1.922860 0.793277 -0.003237
10 8 0 -0.150617 2.206378 -0.009316
11 6 0 1.754623 -0.075521 0.005209
12 8 0 2.404311 0.935495 0.019892
13 8 0 2.360901 -1.306670 -0.019147
14 1 0 3.312876 -1.131805 -0.015127
15 1 0 -2.486533 1.635603 -0.007245
---------------------------------------------------------------------
0.7934630
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
4 AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
cycles.
Convg = 0.6759D-08 -V/T = 2.0036
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000821765 0.000060407 -0.001633692
2 6 0.001369023 -0.000023117 0.000728828
3 6 0.002405015 0.000024509 -0.002262657
4 6 -0.002552282 -0.000293954 -0.002036513
5 6 0.001562319 -0.000073420 0.002260508
6 1 -0.000855317 0.000005851 -0.001034264
7 1 -0.001347105 -0.000010690 0.001208213
8 1 0.000402039 0.000025471 -0.002615846
9 7 -0.001818882 0.000007460 0.002822870
10 8 0.000687024 -0.000006672 0.001677943
11 6 -0.001367372 0.001098292 -0.001559750
12 8 0.002681328 -0.000457867 0.001701192
13 8 -0.002031440 -0.000343519 0.001471960
14 1 -0.000169275 -0.000006354 0.000122100
15 1 0.000213160 -0.000006398 -0.000850891
-------------------------------------------------------------------
ad
Berny optimization.
Update second derivatives using D2CorX and points 1 2 3
Eigenvalues --- 0.01272 0.01295 0.01515 0.01527
0.01649
Eigenvalues --- 0.01815 0.02019 0.02033 0.02052
0.02158
Eigenvalues --- 0.02248 0.02286 0.15036 0.16000
0.16000
Eigenvalues --- 0.16037 0.16503 0.20526 0.22019
0.24029
Eigenvalues --- 0.24707 0.25000 0.25507 0.31270
0.32968
Eigenvalues --- 0.33749 0.34650 0.35278 0.39100
0.42208
Eigenvalues --- 0.42602 0.47689 0.48549 0.49657
0.50673
Eigenvalues --- 0.51411 0.53905 0.82782
0.896151000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
X
R1 2.57495 0.00281 -0.00034 0.00556 0.00522
2.58017
R2 2.67191 -0.00012 0.00017 -0.00044 -0.00026
2.67165
R3 2.03794 0.00126 0.00075 0.00242 0.00317
2.04111
R4 2.04191 0.00179 0.00123 0.00335 0.00458
2.04649
R5 2.55614 0.00063 0.00102 0.00012 0.00113
2.55728
R6 2.77280 0.00052 -0.00112 0.00246 0.00133
2.77413
R7 2.68199 0.00211 -0.00060 0.00497 0.00437
2.68636
R8 2.29331 0.00158 0.00255 -0.00134 0.00122
2.29453
R9 2.60675 -0.00178 -0.00095 -0.00194 -0.00289
2.60386
R10 2.80505 -0.00163 -0.00559 0.00345 -0.00214
2.80291
R11 2.03922 0.00262 0.00131 0.00520 0.00651
2.04572
R12 1.91531 -0.00085 -0.00110 -0.00032 -0.00142
1.91388
R13 2.27118 0.00315 0.00394 -0.00181 0.00214
2.27332
R14 2.59374 -0.00131 -0.00020 -0.00177 -0.00197
2.59177
R15 1.82909 -0.00020 -0.00086 0.00095 0.00008
1.82917
A1 2.05878 -0.00025 0.00071 -0.00144 -0.00072
2.05806
A2 2.10220 0.00058 -0.00027 0.00307 0.00279
2.10499
A3 2.12221 -0.00033 -0.00044 -0.00163 -0.00207
2.12014
A4 2.15248 0.00024 -0.00245 0.00369 0.00124
2.15372
A5 2.09573 0.00009 0.00167 -0.00057 0.00109
2.09682
A6 2.03498 -0.00033 0.00078 -0.00311 -0.00233
2.03265
A7 1.96452 -0.00069 0.00186 -0.00397 -0.00211
1.96241
A8 2.24811 0.00136 -0.00203 0.00675 0.00471
2.25283
A9 2.07055 -0.00067 0.00017 -0.00278 -0.00260
2.06795
A10 2.09485 0.00164 0.00128 0.00293 0.00421
2.09905
A11 2.08047 0.00019 0.00032 0.00021 0.00054
2.08101
A12 2.10787 -0.00182 -0.00160 -0.00314 -0.00474
2.10313
A13 2.14362 -0.00011 -0.00211 0.00117 -0.00094
2.14268
A14 2.07533 0.00040 0.00048 0.00171 0.00218
2.07751
A15 2.06424 -0.00029 0.00163 -0.00288 -0.00125
2.06299
A16 2.20888 -0.00068 -0.00341 0.00188 -0.00153
2.20735
A17 2.09770 0.00054 -0.00035 0.00230 0.00195
2.09965
A18 1.97661 0.00014 0.00376 -0.00418 -0.00042
1.97619
A19 2.20993 0.00131 0.00326 0.00080 0.00394
2.21386
A20 1.96028 -0.00370 -0.00637 -0.00287 -0.00935
1.95093
A21 2.11295 0.00240 0.00312 0.00222 0.00522
2.11818
A22 1.84660 -0.00008 -0.00424 0.00590 0.00165
1.84825
D1 3.14140 0.00001 -0.00005 0.00060 0.00055 -
3.14124
D2 -0.00034 0.00002 -0.00005 0.00083 0.00077
0.00043
D3 -0.00004 0.00000 0.00012 0.00000 0.00012
0.00007
D4 3.14140 0.00001 0.00011 0.00023 0.00034 -
3.14144
D5 0.00130 -0.00003 -0.00010 -0.00084 -0.00094
0.00036
D6 3.14146 0.00000 0.00003 0.00003 0.00006
3.14152
D7 -3.14044 -0.00001 -0.00027 -0.00024 -0.00051 -
3.14095
D8 -0.00028 0.00001 -0.00014 0.00064 0.00050
0.00021
D9 -0.00026 0.00000 0.00010 -0.00014 -0.00004 -
0.00030
D10 3.14088 0.00000 -0.00007 0.00002 -0.00005
3.14083
D11 3.14119 0.00000 0.00009 0.00008 0.00017
3.14136
D12 -0.00085 0.00000 -0.00007 0.00023 0.00016 -
0.00069
D13 0.00094 0.00001 -0.00016 0.00050 0.00035
0.00129
D14 -3.13928 0.00000 -0.00050 0.00039 -0.00011 -
3.13939
D15 -3.13911 0.00000 -0.00028 -0.00007 -0.00035 -
3.13946
D16 0.00385 -0.00001 -0.00063 -0.00018 -0.00080
0.00305
D17 -0.00003 -0.00001 0.00001 -0.00053 -0.00052 -
0.00055
D18 -3.14120 -0.00001 0.00017 -0.00068 -0.00051
3.14147
D19 3.14020 0.00000 0.00012 -0.00002 0.00010
3.14029
D20 -0.00097 0.00000 0.00027 -0.00016 0.00011 -
0.00087
D21 -0.00162 0.00001 0.00021 0.00015 0.00036 -
0.00127
D22 3.14139 -0.00002 0.00008 -0.00073 -0.00064
3.14075
D23 3.13858 0.00002 0.00056 0.00026 0.00082
3.13940
D24 -0.00159 -0.00001 0.00044 -0.00062 -0.00018 -
0.00177
D25 0.01637 0.00025 0.00127 0.01216 0.01342
0.02979
D26 -3.11861 -0.00029 -0.00066 -0.01472 -0.01538 -
3.13399
D27 -3.12384 0.00024 0.00092 0.01205 0.01296 -
3.11088
D28 0.02436 -0.00029 -0.00101 -0.01483 -0.01584
0.00852
D29 3.14117 0.00026 0.00053 0.01312 0.01365 -
3.12837
D30 0.00576 -0.00025 -0.00128 -0.01206 -0.01334 -
0.00758
RMS Force 0.001076 0.000300 NO
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.000246 0.001691 -0.009089
2 6 0 -0.013252 -0.003829 1.356203
3 6 0 2.460581 0.004310 1.494947
4 6 0 2.450190 0.009028 0.026987
5 6 0 1.255232 0.008345 -0.659079
6 1 0 -0.924590 0.000692 -0.567862
7 1 0 -0.922997 -0.009440 1.943675
8 1 0 1.286602 0.012721 -1.741166
9 7 0 1.150522 -0.002343 2.046798
10 8 0 3.408549 0.006170 2.253671
11 6 0 3.739365 0.013341 -0.706502
12 8 0 4.842270 -0.015219 -0.226954
13 8 0 3.551849 0.027120 -2.065060
14 1 0 4.437683 0.016656 -2.455094
15 1 0 1.143737 -0.005760 3.059553
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.365365 0.000000
3 C 2.884061 2.477735 0.000000
4 C 2.450713 2.799202 1.468005 0.000000
5 C 1.413774 2.381294 2.468342 1.377901 0.000000
6 H 1.080111 2.128986 3.964162 3.426814 2.181743
7 H 2.159833 1.082954 3.413232 3.879746 3.394013
8 H 2.157821 3.359105 3.442489 2.116675 1.082550
9 N 2.356047 1.353253 1.421563 2.401855 2.707924
10 O 4.091453 3.537552 1.214211 2.424167 3.622277
11 C 3.804105 4.282194 2.545928 1.483239 2.484591
12 O 4.847444 5.107114 2.939008 2.405644 3.613050
13 O 4.104271 4.941249 3.723578 2.364453 2.692877
14 H 5.067383 5.859797 4.417228 3.179765 3.654276
15 H 3.274953 2.059133 2.045036 3.302044 3.720330
6 7 8 9 10
6 H 0.000000
7 H 2.511558 0.000000
8 H 2.503229 4.296611 0.000000
9 N 3.338045 2.076094 3.790438 0.000000
10 O 5.170800 4.342653 4.523431 2.267500 0.000000
11 C 4.666032 5.362982 2.662063 3.779288 2.978609
12 O 5.776950 6.160355 3.864764 4.335796 2.865225
13 O 4.720255 6.007956 2.288331 4.761788 4.321158
14 H 5.684704 6.934460 3.230947 5.574300 4.819926
15 H 4.175662 2.348742 4.802880 1.012783 2.403947
11 12 13 14 15
11 C 0.000000
12 O 1.202989 0.000000
13 O 1.371507 2.246244 0.000000
14 H 1.882878 2.264799 0.967955 0.000000
15 H 4.573928 4.947764 5.662309 6.423543 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.747557 -1.558085 0.004878
2 6 0 -2.513090 -0.427518 0.004535
3 6 0 -0.528230 1.055525 -0.004642
4 6 0 0.274554 -0.173530 -0.003052
5 6 0 -0.342017 -1.405778 0.000792
6 1 0 -2.208980 -2.534669 0.008443
7 1 0 -3.595958 -0.440818 0.007785
8 1 0 0.282271 -2.290187 0.001059
9 7 0 -1.925007 0.791265 -0.000125
10 8 0 -0.157644 2.211788 -0.009930
11 6 0 1.754325 -0.072169 -0.004443
12 8 0 2.408276 0.937206 0.021859
13 8 0 2.349051 -1.307996 -0.012354
14 1 0 3.302821 -1.143325 -0.000373
15 1 0 -2.490481 1.631483 -0.001057
---------------------------------------------------------------------
0.7939765
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
4 AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
cycles.
Convg = 0.2537D-08 -V/T = 2.0037
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000075339 -0.000084778 -0.000046214
2 6 0.000395668 0.000021570 -0.000000203
3 6 0.001292810 0.000015553 -0.001245498
4 6 -0.000545746 0.000854532 -0.000015050
5 6 -0.000102113 0.000109957 0.000338840
6 1 -0.000035647 -0.000016066 -0.000060299
7 1 -0.000115408 0.000014959 0.000073137
8 1 0.000033271 0.000022371 -0.000022488
9 7 -0.001269050 -0.000061491 0.000617703
10 8 0.000080071 0.000056814 0.000224218
11 6 -0.000732425 -0.002874409 -0.000536258
12 8 0.000896372 0.001083833 0.000458342
13 8 0.000169493 0.000842223 0.000395990
14 1 -0.000166119 0.000018071 0.000040199
15 1 0.000023484 -0.000003138 -0.000222417
-------------------------------------------------------------------
ad
Berny optimization.
Update second derivatives using D2CorX and points 1 2 3 4
Eigenvalues --- 0.01272 0.01295 0.01526 0.01648
0.01815
Eigenvalues --- 0.02018 0.02033 0.02052 0.02155
0.02246
Eigenvalues --- 0.02286 0.02873 0.14489 0.15991
0.16000
Eigenvalues --- 0.16007 0.16419 0.20478 0.21961
0.23234
Eigenvalues --- 0.24571 0.24735 0.25739 0.30564
0.32752
Eigenvalues --- 0.33062 0.33986 0.35558 0.38288
0.40360
Eigenvalues --- 0.42384 0.47617 0.47954 0.49150
0.50338
Eigenvalues --- 0.51363 0.53782 0.82283
0.890601000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
X
R1 2.58017 0.00002 -0.00110 0.00482 0.00372
2.58389
R2 2.67165 -0.00010 0.00006 -0.00059 -0.00053
2.67111
R3 2.04111 0.00006 -0.00067 0.00264 0.00197
2.04308
R4 2.04649 0.00014 -0.00096 0.00387 0.00291
2.04940
R5 2.55728 -0.00025 -0.00024 0.00028 0.00004
2.55732
R6 2.77413 -0.00057 -0.00028 0.00047 0.00019
2.77431
R7 2.68636 0.00109 -0.00092 0.00619 0.00527
2.69164
R8 2.29453 0.00020 -0.00026 0.00018 -0.00008
2.29445
R9 2.60386 -0.00011 0.00061 -0.00252 -0.00192
2.60194
R10 2.80291 -0.00003 0.00045 -0.00005 0.00040
2.80331
R11 2.04572 0.00002 -0.00137 0.00542 0.00406
2.04978
R12 1.91388 -0.00022 0.00030 -0.00113 -0.00083
1.91305
R13 2.27332 0.00098 -0.00045 0.00120 0.00075
2.27407
R14 2.59177 -0.00042 0.00041 -0.00243 -0.00201
2.58976
R15 1.82917 -0.00017 -0.00002 0.00007 0.00006
1.82923
A1 2.05806 -0.00001 0.00015 -0.00118 -0.00103
2.05703
A2 2.10499 0.00004 -0.00059 0.00290 0.00232
2.10731
A3 2.12014 -0.00003 0.00044 -0.00173 -0.00129
2.11885
A4 2.15372 0.00000 -0.00026 0.00209 0.00184
2.15555
A5 2.09682 0.00001 -0.00023 0.00038 0.00015
2.09697
A6 2.03265 0.00000 0.00049 -0.00247 -0.00198
2.03066
A7 1.96241 -0.00014 0.00044 -0.00327 -0.00283
1.95958
A8 2.25283 0.00021 -0.00099 0.00582 0.00483
2.25766
A9 2.06795 -0.00007 0.00055 -0.00255 -0.00200
2.06595
A10 2.09905 0.00014 -0.00088 0.00382 0.00294
2.10199
A11 2.08101 -0.00059 -0.00011 -0.00112 -0.00123
2.07978
A12 2.10313 0.00045 0.00100 -0.00271 -0.00171
2.10141
A13 2.14268 0.00012 0.00020 0.00029 0.00049
2.14317
A14 2.07751 -0.00003 -0.00046 0.00191 0.00145
2.07896
A15 2.06299 -0.00009 0.00026 -0.00220 -0.00194
2.06105
A16 2.20735 -0.00012 0.00032 -0.00005 0.00027
2.20762
A17 2.09965 0.00008 -0.00041 0.00215 0.00174
2.10139
A18 1.97619 0.00004 0.00009 -0.00210 -0.00201
1.97418
A19 2.21386 0.00001 -0.00083 0.00251 0.00137
2.21523
A20 1.95093 -0.00010 0.00197 -0.00696 -0.00531
1.94562
A21 2.11818 0.00012 -0.00110 0.00527 0.00386
2.12204
A22 1.84825 0.00006 -0.00035 0.00278 0.00243
1.85068
D1 -3.14124 -0.00002 -0.00012 0.00010 -0.00002 -
3.14125
D2 0.00043 -0.00001 -0.00016 0.00045 0.00028
0.00072
D3 0.00007 -0.00001 -0.00002 -0.00020 -0.00023 -
0.00015
D4 -3.14144 0.00000 -0.00007 0.00015 0.00007 -
3.14137
D5 0.00036 0.00004 0.00020 0.00032 0.00052
0.00087
D6 3.14152 0.00000 -0.00001 -0.00012 -0.00013
3.14139
D7 -3.14095 0.00003 0.00011 0.00062 0.00072 -
3.14022
D8 0.00021 -0.00001 -0.00010 0.00018 0.00008
0.00029
D9 -0.00030 0.00000 0.00001 0.00006 0.00007 -
0.00023
D10 3.14083 0.00000 0.00001 -0.00026 -0.00024
3.14059
D11 3.14136 0.00001 -0.00004 0.00039 0.00035 -
3.14147
D12 -0.00069 0.00000 -0.00003 0.00007 0.00004 -
0.00066
D13 0.00129 0.00003 -0.00007 0.00186 0.00179
0.00307
D14 -3.13939 0.00005 0.00002 0.00225 0.00227 -
3.13711
D15 -3.13946 0.00004 0.00007 0.00166 0.00173 -
3.13773
D16 0.00305 0.00005 0.00017 0.00205 0.00222
0.00527
D17 -0.00055 -0.00001 0.00011 -0.00119 -0.00108 -
0.00163
D18 3.14147 -0.00001 0.00011 -0.00089 -0.00078
3.14069
D19 3.14029 -0.00001 -0.00002 -0.00101 -0.00103
3.13927
D20 -0.00087 -0.00001 -0.00002 -0.00071 -0.00073 -
0.00160
D21 -0.00127 -0.00005 -0.00007 -0.00155 -0.00163 -
0.00290
D22 3.14075 -0.00002 0.00013 -0.00112 -0.00099
3.13976
D23 3.13940 -0.00006 -0.00017 -0.00195 -0.00212
3.13727
D24 -0.00177 -0.00003 0.00004 -0.00152 -0.00148 -
0.00325
D25 0.02979 -0.00071 -0.00282 -0.02176 -0.02457
0.00523
D26 -3.13399 0.00072 0.00323 0.02067 0.02389 -
3.11010
D27 -3.11088 -0.00069 -0.00272 -0.02137 -0.02408 -
3.13496
D28 0.00852 0.00074 0.00333 0.02106 0.02437
0.03290
D29 -3.12837 -0.00068 -0.00287 -0.02002 -0.02290
3.13191
D30 -0.00758 0.00066 0.00280 0.01972 0.02254
0.01496
RMS Force 0.000312 0.000300 NO
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.001064 0.001102 -0.011474
2 6 0 -0.013193 -0.000158 1.355785
3 6 0 2.463252 0.001050 1.496382
4 6 0 2.450646 -0.000115 0.028332
5 6 0 1.257549 0.001613 -0.658934
6 1 0 -0.922373 0.001229 -0.573754
7 1 0 -0.923689 -0.000944 1.944961
8 1 0 1.292641 0.002416 -1.743063
9 7 0 1.149883 -0.000040 2.047602
10 8 0 3.408672 0.003487 2.258213
11 6 0 3.739793 -0.004998 -0.705626
12 8 0 4.843989 -0.013300 -0.227279
13 8 0 3.545278 0.034687 -2.061612
14 1 0 4.428182 0.037547 -2.458432
15 1 0 1.143800 -0.000091 3.059927
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.367334 0.000000
3 C 2.887213 2.480434 0.000000
4 C 2.449906 2.798685 1.468104 0.000000
5 C 1.413493 2.381992 2.469637 1.376887 0.000000
6 H 1.081154 2.133010 3.968365 3.426334 2.181586
7 H 2.163980 1.084496 3.416518 3.880671 3.396774
8 H 2.160226 3.362748 3.444464 2.116323 1.084697
9 N 2.357876 1.353276 1.424354 2.401965 2.708677
10 O 4.094298 3.538863 1.214171 2.426972 3.624510
11 C 3.802629 4.281863 2.545276 1.483448 2.482692
12 O 4.847753 5.108668 2.939238 2.406990 3.612353
13 O 4.094588 4.933816 3.719036 2.359512 2.683710
14 H 5.058489 5.854527 4.416201 3.177430 3.645874
15 H 3.277095 2.059789 2.045881 3.301275 3.720601
6 7 8 9 10
6 H 0.000000
7 H 2.518717 0.000000
8 H 2.504710 4.302749 0.000000
9 N 3.341519 2.076110 3.793353 0.000000
10 O 5.174745 4.343673 4.526344 2.268589 0.000000
11 C 4.664035 5.364111 2.657985 3.779937 2.982290
12 O 5.776779 6.163188 3.861336 4.338396 2.870207
13 O 4.709007 6.002130 2.275277 4.756549 4.322097
14 H 5.672897 6.930647 3.216303 5.572521 4.825691
15 H 4.180037 2.348969 4.805297 1.012344 2.402583
11 12 13 14 15
11 C 0.000000
12 O 1.203384 0.000000
13 O 1.370442 2.248050 0.000000
14 H 1.883618 2.270137 0.967984 0.000000
15 H 4.573685 4.949475 5.656719 6.421905 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.744376 -1.560383 -0.005048
2 6 0 2.512228 -0.429019 -0.000198
3 6 0 0.526490 1.057381 0.003196
4 6 0 -0.274701 -0.172807 -0.004548
5 6 0 0.339436 -1.405142 -0.006646
6 1 0 2.202930 -2.539471 -0.008019
7 1 0 3.596651 -0.441521 0.001080
8 1 0 -0.289230 -2.289071 -0.010673
9 7 0 1.925618 0.790501 0.003747
10 8 0 0.159948 2.214885 0.009637
11 6 0 -1.754672 -0.071558 -0.011905
12 8 0 -2.410233 0.937571 -0.017371
13 8 0 -2.342408 -1.309118 0.021588
14 1 0 -3.297489 -1.151603 0.023228
15 1 0 2.490411 1.630637 0.008224
---------------------------------------------------------------------
0.7941642
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
4 AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
cycles.
Convg = 0.9257D-08 -V/T = 2.0037
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000417211 0.000088533 0.001097104
2 6 -0.000181861 0.000028420 -0.000583475
3 6 -0.000583448 -0.000147552 -0.000720565
4 6 0.001334577 -0.001091663 0.001094366
5 6 -0.000995039 -0.000099508 -0.001120710
6 1 0.000462444 0.000017560 0.000571808
7 1 0.000596228 -0.000027675 -0.000722052
8 1 -0.000265709 -0.000052166 0.001525601
9 7 -0.000170293 0.000063897 -0.000541967
10 8 0.000045695 -0.000010898 -0.000457511
11 6 -0.000963857 0.003810373 0.000431679
12 8 0.000211550 -0.001432489 -0.000253393
13 8 0.001286489 -0.001128228 -0.000576859
14 1 -0.000138685 -0.000017753 0.000088426
15 1 -0.000220879 -0.000000851 0.000167547
-------------------------------------------------------------------
ad
Berny optimization.
Update second derivatives using D2CorX and points 1 2 3 5 4
Trust test=-6.02D-01 RLast= 6.02D-02 DXMaxT set to 2.12D-01

Energy Rises -- skip Quadratic search.
X
R1 2.58389 -0.00179 -0.00229 0.00000 -0.00229
2.58160
R2 2.67111 -0.00005 0.00033 0.00000 0.00033
2.67144
R3 2.04308 -0.00069 -0.00121 0.00000 -0.00121
2.04187
R4 2.04940 -0.00089 -0.00179 0.00000 -0.00179
2.04761
R5 2.55732 -0.00065 -0.00003 0.00000 -0.00003
2.55729
R6 2.77431 -0.00107 -0.00012 0.00000 -0.00012
2.77420
R7 2.69164 -0.00003 -0.00325 0.00000 -0.00325
2.68839
R8 2.29445 -0.00025 0.00005 0.00000 0.00005
2.29450
R9 2.60194 0.00096 0.00118 0.00000 0.00118
2.60312
R10 2.80331 0.00049 -0.00024 0.00000 -0.00024
2.80307
R11 2.04978 -0.00153 -0.00250 0.00000 -0.00250
2.04728
R12 1.91305 0.00017 0.00051 0.00000 0.00051
1.91356
R13 2.27407 0.00010 -0.00046 0.00000 -0.00046
2.27361
R14 2.58976 0.00029 0.00124 0.00000 0.00124
2.59100
R15 1.82923 -0.00016 -0.00003 0.00000 -0.00003
1.82919
A1 2.05703 0.00021 0.00063 0.00000 0.00063
2.05766
A2 2.10731 -0.00036 -0.00143 0.00000 -0.00143
2.10588
A3 2.11885 0.00015 0.00079 0.00000 0.00079
2.11964
A4 2.15555 -0.00032 -0.00113 0.00000 -0.00113
2.15442
A5 2.09697 0.00006 -0.00009 0.00000 -0.00009
2.09688
A6 2.03066 0.00026 0.00122 0.00000 0.00122
2.03188
A7 1.95958 0.00044 0.00174 0.00000 0.00174
1.96132
A8 2.25766 -0.00066 -0.00297 0.00000 -0.00297
2.25469
A9 2.06595 0.00022 0.00123 0.00000 0.00123
2.06718
A10 2.10199 -0.00084 -0.00181 0.00000 -0.00181
2.10018
A11 2.07978 -0.00069 0.00076 0.00000 0.00076
2.08053
A12 2.10141 0.00153 0.00105 0.00000 0.00105
2.10247
A13 2.14317 0.00010 -0.00030 0.00000 -0.00030
2.14287
A14 2.07896 -0.00027 -0.00089 0.00000 -0.00089
2.07807
A15 2.06105 0.00017 0.00119 0.00000 0.00119
2.06225
A16 2.20762 0.00003 -0.00017 0.00000 -0.00017
2.20745
A17 2.10139 -0.00023 -0.00107 0.00000 -0.00107
2.10032
A18 1.97418 0.00019 0.00124 0.00000 0.00124
1.97542
A19 2.21523 -0.00059 -0.00084 0.00000 -0.00076
2.21447
A20 1.94562 0.00191 0.00327 0.00000 0.00335
1.94897
A21 2.12204 -0.00128 -0.00238 0.00000 -0.00230
2.11974
A22 1.85068 -0.00004 -0.00149 0.00000 -0.00149
1.84919
D1 -3.14125 0.00002 0.00001 0.00000 0.00001 -
3.14124
D2 0.00072 0.00000 -0.00017 0.00000 -0.00017
0.00054
D3 -0.00015 0.00001 0.00014 0.00000 0.00014 -
0.00001
D4 -3.14137 -0.00001 -0.00005 0.00000 -0.00005 -
3.14141
D5 0.00087 -0.00004 -0.00032 0.00000 -0.00032
0.00056
D6 3.14139 -0.00001 0.00008 0.00000 0.00008
3.14147
D7 -3.14022 -0.00003 -0.00045 0.00000 -0.00045 -
3.14067
D8 0.00029 0.00000 -0.00005 0.00000 -0.00005
0.00024
D9 -0.00023 0.00001 -0.00005 0.00000 -0.00005 -
0.00027
D10 3.14059 0.00001 0.00015 0.00000 0.00015
3.14074
D11 -3.14147 -0.00001 -0.00022 0.00000 -0.00022
3.14150
D12 -0.00066 -0.00001 -0.00002 0.00000 -0.00002 -
0.00068
D13 0.00307 -0.00006 -0.00110 0.00000 -0.00110
0.00197
D14 -3.13711 -0.00007 -0.00140 0.00000 -0.00140 -
3.13851
D15 -3.13773 -0.00002 -0.00107 0.00000 -0.00107 -
3.13879
D16 0.00527 -0.00003 -0.00137 0.00000 -0.00137
0.00390
D17 -0.00163 0.00002 0.00066 0.00000 0.00066 -
0.00097
D18 3.14069 0.00002 0.00048 0.00000 0.00048
3.14117
D19 3.13927 -0.00002 0.00063 0.00000 0.00063
3.13990
D20 -0.00160 -0.00002 0.00045 0.00000 0.00045 -
0.00115
D21 -0.00290 0.00008 0.00100 0.00000 0.00100 -
0.00189
D22 3.13976 0.00004 0.00061 0.00000 0.00061
3.14037
D23 3.13727 0.00009 0.00131 0.00000 0.00131
3.13858
D24 -0.00325 0.00005 0.00091 0.00000 0.00091 -
0.00234
D25 0.00523 0.00091 0.01513 0.00000 0.01512
0.02035
D26 -3.11010 -0.00097 -0.01471 0.00000 -0.01471 -
3.12481
D27 -3.13496 0.00090 0.01483 0.00000 0.01482 -
3.12014
D28 0.03290 -0.00098 -0.01501 0.00000 -0.01500
0.01789
D29 3.13191 0.00090 0.01410 0.00000 0.01411 -
3.13717
D30 0.01496 -0.00087 -0.01388 0.00000 -0.01388
0.00108
RMS Force 0.000615 0.000300 NO
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.000246 0.001467 -0.009995
2 6 0 -0.013244 -0.002422 1.356054
3 6 0 2.461595 0.003060 1.495513
4 6 0 2.450358 0.005519 0.027514
5 6 0 1.256115 0.005764 -0.659014
6 1 0 -0.923750 0.000903 -0.570117
7 1 0 -0.923281 -0.006185 1.944181
8 1 0 1.288917 0.008775 -1.741888
9 7 0 1.150261 -0.001463 2.047121
10 8 0 3.408583 0.005137 2.255434
11 6 0 3.739529 0.006304 -0.706157
12 8 0 4.842978 -0.014460 -0.227077
13 8 0 3.549358 0.030027 -2.063795
14 1 0 4.434086 0.024647 -2.456459
15 1 0 1.143742 -0.003588 3.059712
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.366122 0.000000
3 C 2.885273 2.478772 0.000000
4 C 2.450403 2.799003 1.468043 0.000000
5 C 1.413666 2.381563 2.468840 1.377511 0.000000
6 H 1.080512 2.130533 3.965778 3.426630 2.181683
7 H 2.161427 1.083547 3.414495 3.880102 3.395075
8 H 2.158745 3.360506 3.443250 2.116540 1.083375
9 N 2.356750 1.353262 1.422635 2.401898 2.708214
10 O 4.092547 3.538056 1.214195 2.425246 3.623137
11 C 3.803538 4.282067 2.545678 1.483319 2.483861
12 O 4.847621 5.107773 2.939150 2.406209 3.612832
13 O 4.100622 4.938477 3.721911 2.362620 2.689416
14 H 5.064056 5.857879 4.416929 3.178941 3.651118
15 H 3.275777 2.059385 2.045361 3.301750 3.720435
6 7 8 9 10
6 H 0.000000
7 H 2.514308 0.000000
8 H 2.503798 4.298971 0.000000
9 N 3.339381 2.076101 3.791559 0.000000
10 O 5.172317 4.343046 4.524553 2.267919 0.000000
11 C 4.665266 5.363417 2.660497 3.779539 2.980025
12 O 5.776942 6.161507 3.863488 4.336854 2.867182
13 O 4.715995 6.005804 2.283346 4.759862 4.321594
14 H 5.680251 6.933107 3.225361 5.573727 4.822238
15 H 4.177344 2.348830 4.803810 1.012614 2.403423
11 12 13 14 15
11 C 0.000000
12 O 1.203141 0.000000
13 O 1.371097 2.246990 0.000000
14 H 1.883163 2.266907 0.967966 0.000000
15 H 4.573836 4.948479 5.660251 6.423029 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.746337 -1.558983 0.004937
2 6 0 -2.512774 -0.428117 0.002867
3 6 0 -0.527589 1.056236 -0.004085
4 6 0 0.274600 -0.173247 -0.000132
5 6 0 -0.341025 -1.405535 0.003036
6 1 0 -2.206649 -2.536535 0.008268
7 1 0 -3.596242 -0.441120 0.004380
8 1 0 0.284955 -2.289757 0.004740
9 7 0 -1.925269 0.790956 -0.001514
10 8 0 -0.158569 2.212982 -0.009810
11 6 0 1.754452 -0.071916 0.001837
12 8 0 2.409058 0.937392 0.020124
13 8 0 2.346571 -1.308440 -0.015893
14 1 0 3.300874 -1.146516 -0.009107
15 1 0 -2.490492 1.631137 -0.003807
---------------------------------------------------------------------
0.7940315
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
4 AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
cycles.
Convg = 0.9175D-08 -V/T = 2.0037
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000114567 -0.000019356 0.000394947
2 6 0.000173331 0.000024173 -0.000226225
3 6 0.000570340 -0.000048525 -0.001041889
4 6 0.000187601 0.000110118 0.000402046
5 6 -0.000444327 0.000030417 -0.000224478
6 1 0.000156589 -0.000003237 0.000182740
7 1 0.000159125 -0.000000248 -0.000233132
8 1 -0.000079726 -0.000007452 0.000573741
9 7 -0.000844530 -0.000012090 0.000170838
10 8 0.000065817 0.000031203 -0.000039041
11 6 -0.000809334 -0.000306251 -0.000171169
12 8 0.000610266 0.000118852 0.000175699
13 8 0.000596006 0.000079599 0.000049827
14 1 -0.000156089 0.000005470 0.000058828
15 1 -0.000070503 -0.000002675 -0.000072734
-------------------------------------------------------------------
ad
Berny optimization.
6
Eigenvalues --- 0.01271 0.01293 0.01527 0.01648
0.01815
Eigenvalues --- 0.02018 0.02033 0.02052 0.02157
0.02247
Eigenvalues --- 0.02287 0.06836 0.14539 0.15993
0.16000
Eigenvalues --- 0.16026 0.16412 0.20166 0.21958
0.23209
Eigenvalues --- 0.24538 0.24756 0.25880 0.31888
0.32874
Eigenvalues --- 0.33331 0.34007 0.35919 0.37521
0.41339
Eigenvalues --- 0.42276 0.47933 0.48783 0.50332
0.51127
Eigenvalues --- 0.52004 0.53804 0.82632
0.891711000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
X
R1 2.58160 -0.00068 0.00000 -0.00103 -0.00103
2.58056
R2 2.67144 -0.00008 0.00000 -0.00022 -0.00022
2.67122
R3 2.04187 -0.00023 0.00000 -0.00045 -0.00045
2.04142
R4 2.04761 -0.00026 0.00000 -0.00049 -0.00049
2.04712
R5 2.55729 -0.00040 0.00000 -0.00063 -0.00063
2.55666
R6 2.77420 -0.00076 0.00000 -0.00174 -0.00174
2.77246
R7 2.68839 0.00065 0.00000 0.00158 0.00158
2.68997
R8 2.29450 0.00003 0.00000 0.00011 0.00011
2.29461
R9 2.60312 0.00030 0.00000 0.00036 0.00036
2.60348
R10 2.80307 0.00015 0.00000 0.00008 0.00008
2.80314
R11 2.04728 -0.00058 0.00000 -0.00119 -0.00119
2.04609
R12 1.91356 -0.00007 0.00000 -0.00020 -0.00020
1.91337
R13 2.27361 0.00063 0.00000 0.00080 0.00080
2.27441
R14 2.59100 -0.00017 0.00000 -0.00041 -0.00041
2.59059
R15 1.82919 -0.00017 0.00000 -0.00032 -0.00032
1.82887
A1 2.05766 0.00007 0.00000 0.00007 0.00007
2.05773
A2 2.10588 -0.00011 0.00000 -0.00035 -0.00035
2.10553
A3 2.11964 0.00004 0.00000 0.00028 0.00028
2.11992
A4 2.15442 -0.00013 0.00000 -0.00056 -0.00056
2.15386
A5 2.09688 0.00003 0.00000 0.00003 0.00003
2.09690
A6 2.03188 0.00010 0.00000 0.00054 0.00054
2.03242
A7 1.96132 0.00008 0.00000 0.00027 0.00027
1.96159
A8 2.25469 -0.00012 0.00000 -0.00027 -0.00027
2.25441
A9 2.06718 0.00004 0.00000 0.00000 0.00000
2.06717
A10 2.10018 -0.00023 0.00000 -0.00043 -0.00043
2.09976
A11 2.08053 -0.00063 0.00000 -0.00213 -0.00213
2.07840
A12 2.10247 0.00086 0.00000 0.00256 0.00256
2.10503
A13 2.14287 0.00011 0.00000 0.00036 0.00036
2.14323
A14 2.07807 -0.00012 0.00000 -0.00043 -0.00043
2.07764
A15 2.06225 0.00001 0.00000 0.00007 0.00007
2.06231
A16 2.20745 -0.00006 0.00000 -0.00030 -0.00030
2.20715
A17 2.10032 -0.00004 0.00000 -0.00016 -0.00016
2.10016
A18 1.97542 0.00010 0.00000 0.00046 0.00046
1.97587
A19 2.21447 -0.00023 0.00000 -0.00058 -0.00058
2.21389
A20 1.94897 0.00065 0.00000 0.00141 0.00141
1.95038
A21 2.11974 -0.00042 0.00000 -0.00082 -0.00082
2.11892
A22 1.84919 0.00002 0.00000 -0.00011 -0.00011
1.84908
D1 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -
3.14129
D2 0.00054 -0.00001 0.00000 -0.00023 -0.00023
0.00031
D3 -0.00001 0.00000 0.00000 0.00003 0.00003
0.00001
D4 -3.14141 0.00000 0.00000 -0.00016 -0.00016 -
3.14157
D5 0.00056 0.00001 0.00000 0.00013 0.00013
0.00068
D6 3.14147 0.00000 0.00000 -0.00002 -0.00002
3.14145
D7 -3.14067 0.00000 0.00000 0.00006 0.00006 -
3.14062
D8 0.00024 0.00000 0.00000 -0.00009 -0.00009
0.00016
D9 -0.00027 0.00000 0.00000 0.00012 0.00012 -
0.00016
D10 3.14074 0.00000 0.00000 0.00003 0.00003
3.14076
D11 3.14150 0.00000 0.00000 -0.00005 -0.00005
3.14145
D12 -0.00068 0.00000 0.00000 -0.00015 -0.00015 -
0.00082
D13 0.00197 0.00000 0.00000 -0.00019 -0.00019
0.00179
D14 -3.13851 0.00000 0.00000 0.00001 0.00001 -
3.13850
D15 -3.13879 0.00001 0.00000 0.00090 0.00090 -
3.13789
D16 0.00390 0.00002 0.00000 0.00110 0.00110
0.00500
D17 -0.00097 0.00000 0.00000 0.00009 0.00009 -
0.00088
D18 3.14117 0.00000 0.00000 0.00018 0.00018
3.14135
D19 3.13990 -0.00001 0.00000 -0.00087 -0.00087
3.13903
D20 -0.00115 -0.00001 0.00000 -0.00078 -0.00078 -
0.00193
D21 -0.00189 0.00000 0.00000 0.00009 0.00009 -
0.00180
D22 3.14037 0.00001 0.00000 0.00023 0.00023
3.14060
D23 3.13858 -0.00001 0.00000 -0.00012 -0.00012
3.13847
D24 -0.00234 0.00000 0.00000 0.00003 0.00003 -
0.00231
D25 0.02035 -0.00009 0.00000 -0.00181 -0.00181
0.01854
D26 -3.12481 0.00007 0.00000 0.00069 0.00069 -
3.12412
D27 -3.12014 -0.00008 0.00000 -0.00161 -0.00161 -
3.12174
D28 0.01789 0.00008 0.00000 0.00089 0.00089
0.01878
D29 -3.13717 -0.00008 0.00000 -0.00126 -0.00125 -
3.13843
D30 0.00108 0.00007 0.00000 0.00109 0.00108
0.00216
RMS Force 0.000263 0.000300 YES
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.001119 0.001487 -0.009019
2 6 0 -0.013445 -0.002187 1.356495
3 6 0 2.461824 0.002570 1.493020
4 6 0 2.449339 0.005079 0.025954
5 6 0 1.254051 0.005518 -0.659139
6 1 0 -0.925582 0.001021 -0.567909
7 1 0 -0.923097 -0.005698 1.944744
8 1 0 1.285376 0.008338 -1.741425
9 7 0 1.150341 -0.001538 2.046432
10 8 0 3.409711 0.005333 2.251914
11 6 0 3.739480 0.005439 -0.706090
12 8 0 4.842436 -0.013997 -0.224761
13 8 0 3.553001 0.030125 -2.064002
14 1 0 4.438679 0.025525 -2.454110
15 1 0 1.144500 -0.003528 3.058922
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.365575 0.000000
3 C 2.884824 2.479035 0.000000
4 C 2.450710 2.799231 1.467121 0.000000
5 C 1.413550 2.381047 2.467896 1.377703 0.000000
6 H 1.080273 2.129632 3.965091 3.426774 2.181546
7 H 2.160390 1.083289 3.414939 3.880102 3.394157
8 H 2.157857 3.359190 3.441757 2.116235 1.082743
9 N 2.356003 1.352927 1.423470 2.402034 2.707566
10 O 4.092138 3.538337 1.214256 2.424295 3.622305
11 C 3.804998 4.282378 2.543324 1.483359 2.485872
12 O 4.848382 5.106867 2.935704 2.406270 3.614632
13 O 4.105551 4.941698 3.720730 2.363602 2.694331
14 H 5.068614 5.860280 4.414557 3.179404 3.655704
15 H 3.274863 2.058907 2.046321 3.301753 3.719685
6 7 8 9 10
6 H 0.000000
7 H 2.512663 0.000000
8 H 2.503104 4.297137 0.000000
9 N 3.338299 2.075934 3.790276 0.000000
10 O 5.171671 4.343696 4.523224 2.268704 0.000000
11 C 4.667110 5.363457 2.663560 3.778897 2.976329
12 O 5.778235 6.160209 3.866968 4.334747 2.861292
13 O 4.721954 6.008892 2.290557 4.761244 4.318365
14 H 5.686268 6.935382 3.232883 5.573936 4.817244
15 H 4.176022 2.348692 4.802428 1.012509 2.404687
11 12 13 14 15
11 C 0.000000
12 O 1.203564 0.000000
13 O 1.370880 2.246642 0.000000
14 H 1.882779 2.265961 0.967797 0.000000
15 H 4.572671 4.945444 5.660951 6.422303 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.750353 -1.556377 0.004792
2 6 0 -2.514042 -0.424314 0.002537
3 6 0 -0.524942 1.055233 -0.003615
4 6 0 0.274082 -0.175210 0.000254
5 6 0 -0.344817 -1.406071 0.003179
6 1 0 -2.213012 -2.532556 0.007985
7 1 0 -3.597272 -0.435586 0.003787
8 1 0 0.278450 -2.291434 0.005050
9 7 0 -1.924085 0.793203 -0.001486
10 8 0 -0.153090 2.211132 -0.009982
11 6 0 1.753977 -0.073921 0.002656
12 8 0 2.408253 0.936129 0.019643
13 8 0 2.347710 -1.309413 -0.016071
14 1 0 3.301607 -1.146085 -0.010063
15 1 0 -2.487588 1.634413 -0.003893
---------------------------------------------------------------------
0.7940858
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
cycles.
Convg = 0.6622D-08 -V/T = 2.0037
S**2 = 0.0000
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000574 0.000002735 -0.000034140
2 6 0.000155623 -0.000005161 0.000108814
3 6 0.000409010 0.000093790 -0.000276823
4 6 0.000116454 -0.000037668 0.000148093
5 6 -0.000114344 0.000001439 -0.000074603
6 1 0.000048053 0.000001734 0.000041476
7 1 0.000031037 0.000000769 -0.000078168
8 1 -0.000001875 0.000000871 0.000078022
9 7 -0.000382989 -0.000033106 0.000107686
10 8 -0.000186311 -0.000034687 -0.000004295
11 6 -0.000172154 0.000026163 -0.000131326
12 8 0.000036903 -0.000005258 -0.000026231
13 8 0.000073983 -0.000017744 0.000142705
14 1 -0.000005547 0.000002926 -0.000007072
15 1 -0.000008417 0.000003196 0.000005862
-------------------------------------------------------------------
ad
Berny optimization.
6 7
Trust test= 1.06D+00 RLast= 6.28D-03 DXMaxT set to 2.12D-01
Eigenvalues --- 0.01267 0.01311 0.01528 0.01649
0.01815
Eigenvalues --- 0.02018 0.02033 0.02052 0.02157
0.02249
Eigenvalues --- 0.02286 0.06866 0.14454 0.15903
0.16000
Eigenvalues --- 0.16018 0.16393 0.19653 0.21689
0.22496
Eigenvalues --- 0.24214 0.24902 0.27974 0.32123
0.32276
Eigenvalues --- 0.33032 0.33940 0.34421 0.36366
0.41609
Eigenvalues --- 0.43045 0.47676 0.48093 0.50033
0.50898
Eigenvalues --- 0.51506 0.53869 0.83974
0.886101000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Quartic linear search produced a step of 0.07878.
X
R1 2.58056 -0.00004 -0.00008 0.00000 -0.00009
2.58048
R2 2.67122 -0.00007 -0.00002 -0.00023 -0.00025
2.67097
R3 2.04142 -0.00006 -0.00004 -0.00016 -0.00020
2.04122
R4 2.04712 -0.00007 -0.00004 -0.00016 -0.00020
2.04692
R5 2.55666 -0.00018 -0.00005 -0.00041 -0.00046
2.55620
R6 2.77246 -0.00010 -0.00014 -0.00031 -0.00044
2.77201
R7 2.68997 0.00028 0.00012 0.00095 0.00108
2.69105
R8 2.29461 -0.00015 0.00001 -0.00022 -0.00021
2.29440
R9 2.60348 0.00006 0.00003 0.00008 0.00011
2.60359
R10 2.80314 -0.00005 0.00001 -0.00008 -0.00008
2.80306
R11 2.04609 -0.00008 -0.00009 -0.00017 -0.00026
2.04582
R12 1.91337 0.00001 -0.00002 0.00000 -0.00002
1.91335
R13 2.27441 0.00002 0.00006 0.00003 0.00009
2.27450
R14 2.59059 -0.00014 -0.00003 -0.00039 -0.00043
2.59016
R15 1.82887 0.00000 -0.00003 -0.00001 -0.00003
1.82884
A1 2.05773 0.00003 0.00001 0.00003 0.00004
2.05777
A2 2.10553 -0.00003 -0.00003 -0.00004 -0.00007
2.10546
A3 2.11992 0.00000 0.00002 0.00001 0.00003
2.11996
A4 2.15386 -0.00007 -0.00004 -0.00033 -0.00037
2.15349
A5 2.09690 0.00003 0.00000 0.00011 0.00011
2.09701
A6 2.03242 0.00003 0.00004 0.00022 0.00026
2.03269
A7 1.96159 0.00001 0.00002 -0.00003 -0.00001
1.96158
A8 2.25441 0.00013 -0.00002 0.00071 0.00069
2.25510
A9 2.06717 -0.00013 0.00000 -0.00067 -0.00067
2.06650
A10 2.09976 -0.00003 -0.00003 -0.00002 -0.00006
2.09970
A11 2.07840 0.00008 -0.00017 0.00025 0.00009
2.07849
A12 2.10503 -0.00005 0.00020 -0.00023 -0.00003
2.10500
A13 2.14323 0.00001 0.00003 0.00010 0.00013
2.14336
A14 2.07764 -0.00001 -0.00003 0.00001 -0.00002
2.07762
A15 2.06231 -0.00001 0.00001 -0.00011 -0.00011
2.06220
A16 2.20715 -0.00005 -0.00002 -0.00019 -0.00021
2.20694
A17 2.10016 0.00002 -0.00001 0.00012 0.00011
2.10027
A18 1.97587 0.00003 0.00004 0.00007 0.00010
1.97598
A19 2.21389 0.00002 -0.00005 0.00009 0.00005
2.21394
A20 1.95038 0.00004 0.00011 0.00006 0.00017
1.95055
A21 2.11892 -0.00007 -0.00006 -0.00015 -0.00022
2.11870
A22 1.84908 0.00002 -0.00001 0.00020 0.00019
1.84926
D1 -3.14129 0.00000 0.00000 0.00036 0.00035 -
3.14093
D2 0.00031 0.00001 -0.00002 0.00039 0.00037
0.00069
D3 0.00001 0.00000 0.00000 0.00003 0.00003
0.00004
D4 -3.14157 0.00000 -0.00001 0.00006 0.00004 -
3.14153
D5 0.00068 0.00000 0.00001 -0.00034 -0.00033
0.00036
D6 3.14145 -0.00001 0.00000 -0.00045 -0.00045
3.14100
D7 -3.14062 0.00000 0.00000 0.00000 0.00000 -
3.14061
D8 0.00016 0.00000 -0.00001 -0.00012 -0.00012
0.00003
D9 -0.00016 0.00000 0.00001 0.00043 0.00044
0.00028
D10 3.14076 0.00000 0.00000 0.00005 0.00005
3.14081
D11 3.14145 0.00001 0.00000 0.00046 0.00045 -
3.14129
D12 -0.00082 0.00000 -0.00001 0.00008 0.00007 -
0.00076
D13 0.00179 0.00002 -0.00001 0.00115 0.00114
0.00292
D14 -3.13850 0.00001 0.00000 0.00100 0.00100 -
3.13750
D15 -3.13789 -0.00002 0.00007 -0.00131 -0.00124 -
3.13914
D16 0.00500 -0.00002 0.00009 -0.00147 -0.00138
0.00362
D17 -0.00088 -0.00002 0.00001 -0.00117 -0.00117 -
0.00204
D18 3.14135 -0.00001 0.00001 -0.00082 -0.00080
3.14055
D19 3.13903 0.00001 -0.00007 0.00100 0.00093
3.13997
D20 -0.00193 0.00002 -0.00006 0.00136 0.00130 -
0.00063
D21 -0.00180 -0.00001 0.00001 -0.00049 -0.00049 -
0.00229
D22 3.14060 -0.00001 0.00002 -0.00038 -0.00036
3.14024
D23 3.13847 0.00000 -0.00001 -0.00034 -0.00035
3.13812
D24 -0.00231 0.00000 0.00000 -0.00022 -0.00022 -
0.00254
D25 0.01854 0.00000 -0.00014 -0.00043 -0.00057
0.01797
D26 -3.12412 -0.00001 0.00005 -0.00033 -0.00028 -
3.12440
D27 -3.12174 0.00000 -0.00013 -0.00058 -0.00071 -
3.12245
D28 0.01878 -0.00001 0.00007 -0.00049 -0.00042
0.01836
D29 -3.13843 0.00000 -0.00010 -0.00017 -0.00027 -
3.13869
D30 0.00216 -0.00001 0.00009 -0.00008 0.00000
0.00217
Maximum Force 0.000275 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001704 0.001800 YES
RMS Displacement 0.000503 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- ---------------
-----------
Info. !
---------------------------------------------------------------------
-----------
! R1 R(1,2) 1.3656 -DE/DX =
0.0 !
! R2 R(1,5) 1.4136 -DE/DX = -
0.0001 !
! R3 R(1,6) 1.0803 -DE/DX = -
0.0001 !
! R4 R(2,7) 1.0833 -DE/DX = -
0.0001 !
! R5 R(2,9) 1.3529 -DE/DX = -
0.0002 !
! R6 R(3,4) 1.4671 -DE/DX = -
0.0001 !
! R7 R(3,9) 1.4235 -DE/DX =
0.0003 !
! R8 R(3,10) 1.2143 -DE/DX = -
0.0001 !
! R9 R(4,5) 1.3777 -DE/DX =
0.0001 !
! R10 R(4,11) 1.4834 -DE/DX =
0.0 !
! R11 R(5,8) 1.0827 -DE/DX = -
0.0001 !
! R12 R(9,15) 1.0125 -DE/DX =
0.0 !
! R13 R(11,12) 1.2036 -DE/DX =
0.0 !
! R14 R(11,13) 1.3709 -DE/DX = -
0.0001 !
! R15 R(13,14) 0.9678 -DE/DX =
0.0 !
! A1 A(2,1,5) 117.8995 -DE/DX =
0.0 !
! A2 A(2,1,6) 120.6379 -DE/DX =
0.0 !
! A3 A(5,1,6) 121.4626 -DE/DX =
0.0 !
! A4 A(1,2,7) 123.4072 -DE/DX = -
0.0001 !
! A5 A(1,2,9) 120.1437 -DE/DX =
0.0 !
! A6 A(7,2,9) 116.4491 -DE/DX =
0.0 !
! A7 A(4,3,9) 112.3911 -DE/DX =
0.0 !
! A8 A(4,3,10) 129.1684 -DE/DX =
0.0001 !
! A9 A(9,3,10) 118.4404 -DE/DX = -
0.0001 !
! A10 A(3,4,5) 120.3072 -DE/DX =
0.0 !
! A11 A(3,4,11) 119.0836 -DE/DX =
0.0001 !
! A12 A(5,4,11) 120.6091 -DE/DX =
0.0 !
! A13 A(1,5,4) 122.7981 -DE/DX =
0.0 !
! A14 A(1,5,8) 119.0402 -DE/DX =
0.0 !
! A15 A(4,5,8) 118.1618 -DE/DX =
0.0 !
! A16 A(2,9,3) 126.4604 -DE/DX = -
0.0001 !
! A17 A(2,9,15) 120.3304 -DE/DX =
0.0 !
! A18 A(3,9,15) 113.2093 -DE/DX =
0.0 !
! A19 A(4,11,12) 126.8465 -DE/DX =
0.0 !
! A20 A(4,11,13) 111.7483 -DE/DX =
0.0 !
! A21 A(12,11,13) 121.4051 -DE/DX = -
0.0001 !
! A22 A(11,13,14) 105.9443 -DE/DX =
0.0 !
! D1 D(5,1,2,7) -179.9825 -DE/DX =
0.0 !
! D2 D(5,1,2,9) 0.018 -DE/DX =
0.0 !
! D3 D(6,1,2,7) 0.0008 -DE/DX =
0.0 !
! D4 D(6,1,2,9) -179.9987 -DE/DX =
0.0 !
! D5 D(2,1,5,4) 0.0391 -DE/DX =
0.0 !
! D6 D(2,1,5,8) 179.9921 -DE/DX =
0.0 !
! D7 D(6,1,5,4) -179.944 -DE/DX =
0.0 !
! D8 D(6,1,5,8) 0.009 -DE/DX =
0.0 !
! D9 D(1,2,9,3) -0.0089 -DE/DX =
0.0 !
! D10 D(1,2,9,15) 179.9523 -DE/DX =
0.0 !
! D11 D(7,2,9,3) -180.0084 -DE/DX =
0.0 !
! D12 D(7,2,9,15) -0.0472 -DE/DX =
0.0 !
! D13 D(9,3,4,5) 0.1023 -DE/DX =
0.0 !
! D14 D(9,3,4,11) -179.823 -DE/DX =
0.0 !
! D15 D(10,3,4,5) -179.7881 -DE/DX =
0.0 !
! D16 D(10,3,4,11) 0.2866 -DE/DX =
0.0 !
! D17 D(4,3,9,2) -0.0502 -DE/DX =
0.0 !
! D18 D(4,3,9,15) 179.9862 -DE/DX =
0.0 !
! D19 D(10,3,9,2) 179.8532 -DE/DX =
0.0 !
! D20 D(10,3,9,15) -0.1104 -DE/DX =
0.0 !
! D21 D(3,4,5,1) -0.1033 -DE/DX =
0.0 !
! D22 D(3,4,5,8) 179.9433 -DE/DX =
0.0 !
! D23 D(11,4,5,1) 179.8208 -DE/DX =
0.0 !
! D24 D(11,4,5,8) -0.1325 -DE/DX =
0.0 !
! D25 D(3,4,11,12) 1.0624 -DE/DX =
0.0 !
! D26 D(3,4,11,13) -178.999 -DE/DX =
0.0 !
! D27 D(5,4,11,12) -178.8627 -DE/DX =
0.0 !
! D28 D(5,4,11,13) 1.0759 -DE/DX =
0.0 !
! D29 D(4,11,13,14) -179.8186 -DE/DX =
0.0 !
! D30 D(12,11,13,14) 0.1239 -DE/DX =
0.0 !
---------------------------------------------------------------------
-----------
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.001119 0.001487 -0.009019
2 6 0 -0.013445 -0.002187 1.356495
3 6 0 2.461824 0.002570 1.493020
4 6 0 2.449339 0.005079 0.025954
5 6 0 1.254051 0.005518 -0.659139
6 1 0 -0.925582 0.001021 -0.567909
7 1 0 -0.923097 -0.005698 1.944744
8 1 0 1.285376 0.008338 -1.741425
9 7 0 1.150341 -0.001538 2.046432
10 8 0 3.409711 0.005333 2.251914
11 6 0 3.739480 0.005439 -0.706090
12 8 0 4.842436 -0.013997 -0.224761
13 8 0 3.553001 0.030125 -2.064002
14 1 0 4.438679 0.025525 -2.454110
15 1 0 1.144500 -0.003528 3.058922
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.365575 0.000000
3 C 2.884824 2.479035 0.000000
4 C 2.450710 2.799231 1.467121 0.000000
5 C 1.413550 2.381047 2.467896 1.377703 0.000000
6 H 1.080273 2.129632 3.965091 3.426774 2.181546
7 H 2.160390 1.083289 3.414939 3.880102 3.394157
8 H 2.157857 3.359190 3.441757 2.116235 1.082743
9 N 2.356003 1.352927 1.423470 2.402034 2.707566
10 O 4.092138 3.538337 1.214256 2.424295 3.622305
11 C 3.804998 4.282378 2.543324 1.483359 2.485872
12 O 4.848382 5.106867 2.935704 2.406270 3.614632
13 O 4.105551 4.941698 3.720730 2.363602 2.694331
14 H 5.068614 5.860280 4.414557 3.179404 3.655704
15 H 3.274863 2.058907 2.046321 3.301753 3.719685
6 7 8 9 10
6 H 0.000000
7 H 2.512663 0.000000
8 H 2.503104 4.297137 0.000000
9 N 3.338299 2.075934 3.790276 0.000000
10 O 5.171671 4.343696 4.523224 2.268704 0.000000
11 C 4.667110 5.363457 2.663560 3.778897 2.976329
12 O 5.778235 6.160209 3.866968 4.334747 2.861292
13 O 4.721954 6.008892 2.290557 4.761244 4.318365
14 H 5.686268 6.935382 3.232883 5.573936 4.817244
15 H 4.176022 2.348692 4.802428 1.012509 2.404687
11 12 13 14 15
11 C 0.000000
12 O 1.203564 0.000000
13 O 1.370880 2.246642 0.000000
14 H 1.882779 2.265961 0.967797 0.000000
15 H 4.572671 4.945444 5.660951 6.422303 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.750353 -1.556377 0.004792
2 6 0 -2.514042 -0.424314 0.002537
3 6 0 -0.524942 1.055233 -0.003615
4 6 0 0.274082 -0.175210 0.000254
5 6 0 -0.344817 -1.406071 0.003179
6 1 0 -2.213012 -2.532556 0.007985
7 1 0 -3.597272 -0.435586 0.003787
8 1 0 0.278450 -2.291434 0.005050
9 7 0 -1.924085 0.793203 -0.001486
10 8 0 -0.153090 2.211132 -0.009982
11 6 0 1.753977 -0.073921 0.002656
12 8 0 2.408253 0.936129 0.019643
13 8 0 2.347710 -1.309413 -0.016071
14 1 0 3.301607 -1.146085 -0.010063
15 1 0 -2.487588 1.634413 -0.003893
---------------------------------------------------------------------
0.7940858
**********************************************************************
**********************************************************************
Orbital symmetries:
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
10.31269
10.20383
-0.85123
-0.58276
-0.47213
-0.40381
-0.26515
0.00959
0.05253
0.09871
0.12924
0.16117
0.20066
0.23329
0.27312
0.30703
0.36206
0.42863
0.51890
0.57991
0.64720
0.71127
0.83206
0.91312
1.00506
1.09579
1.16104
1.24496
1.46885
1.55694
1.66266
1.76223
1.87908
1.98878
2.14761
2.43508
2.59906
2.72542
2.83498
2.92374
3.06731
3.35180
3.52192
3.73851
4.07053
4.95039
5.24651
23.63456
24.13192
1 2 3 4 5 6
1 C 8.302843 0.106786 1.073694 1.228386 -4.154011
0.340253
2 C 0.106786 5.419519 -0.446749 0.031614 0.357328 -
0.018229
3 C 1.073694 -0.446749 7.895261 -0.518810 -1.576212 -
0.019562
4 C 1.228386 0.031614 -0.518810 10.191823 -3.918611 -
0.027218
5 C -4.154011 0.357328 -1.576212 -3.918611 13.347039
0.069906
6 H 0.340253 -0.018229 -0.019562 -0.027218 0.069906
0.513100
7 H -0.014432 0.388849 0.006283 0.004365 0.008132 -
0.006031
8 H -0.013011 -0.006760 -0.008525 0.050326 0.346037 -
0.007003
9 N -0.119787 0.159895 0.170397 -0.444831 0.256650
0.010195
10 O -0.009388 0.032215 0.478747 -0.011346 -0.115398
0.000080
11 C -0.637225 0.144340 -0.915191 -0.712020 1.258118
0.004721
12 O 0.066122 0.002623 -0.068609 0.040111 -0.022621 -
0.000022
13 O 0.051202 0.004701 -0.000636 -0.257490 0.094294
0.000309
14 H -0.025051 0.001279 -0.021095 -0.040270 0.006776 -
0.000001
15 H 0.007162 -0.030246 -0.052233 0.067457 -0.025598 -
0.000037
7 8 9 10 11 12
1 C -0.014432 -0.013011 -0.119787 -0.009388 -0.637225
0.066122
2 C 0.388849 -0.006760 0.159895 0.032215 0.144340
0.002623
3 C 0.006283 -0.008525 0.170397 0.478747 -0.915191 -
0.068609
4 C 0.004365 0.050326 -0.444831 -0.011346 -0.712020
0.040111
5 C 0.008132 0.346037 0.256650 -0.115398 1.258118 -
0.022621
6 H -0.006031 -0.007003 0.010195 0.000080 0.004721 -
0.000022
7 H 0.519198 -0.000296 -0.049600 -0.000338 0.002760 -
0.000012
8 H -0.000296 0.485218 0.001102 0.000169 -0.014698
0.000357
9 N -0.049600 0.001102 7.071227 -0.126271 -0.014218 -
0.001823
10 O -0.000338 0.000169 -0.126271 8.124954 -0.041758 -
0.029856
11 C 0.002760 -0.014698 -0.014218 -0.041758 6.352337
0.314132
12 O -0.000012 0.000357 -0.001823 -0.029856 0.314132
8.099294
13 O 0.000020 0.006129 0.001287 -0.003930 0.141286 -
0.124843
14 H 0.000001 -0.001164 -0.000045 0.000622 0.134479 -
0.015778
15 H -0.005444 0.000100 0.330673 0.018664 0.006873
0.000136
13 14 15
1 C 0.051202 -0.025051 0.007162
2 C 0.004701 0.001279 -0.030246
3 C -0.000636 -0.021095 -0.052233
4 C -0.257490 -0.040270 0.067457
5 C 0.094294 0.006776 -0.025598
6 H 0.000309 -0.000001 -0.000037
7 H 0.000020 0.000001 -0.005444
8 H 0.006129 -0.001164 0.000100
9 N 0.001287 -0.000045 0.330673
10 O -0.003930 0.000622 0.018664
11 C 0.141286 0.134479 0.006873
12 O -0.124843 -0.015778 0.000136
13 O 8.143394 0.187281 -0.000008
14 H 0.187281 0.492540 -0.000002
15 H -0.000008 -0.000002 0.360075
1
1 C -0.203543
2 C -0.147165
3 C 0.003239
4 C 0.316511
5 C 0.068170
6 H 0.139537
7 H 0.146542
8 H 0.162020
9 N -0.244851
10 O -0.317166
11 C -0.023938
12 O -0.259212
13 O -0.242997
14 H 0.280427
15 H 0.322426
1
1 C -0.064006
2 C -0.000623
3 C 0.003239
4 C 0.316511
5 C 0.230190
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 N 0.077574
10 O -0.317166
11 C -0.023938
12 O -0.259212
13 O 0.037430
14 H 0.000000
15 H 0.000000
X= -4.5044 Y= -4.3008 Z= 0.0016 Tot= 6.2279
XX= -42.2493 YY= -63.4054 ZZ= -58.3887
XY= -7.3399 XZ= -0.0645 YZ= -0.0586
XX= 12.4319 YY= -8.7243 ZZ= -3.7076
XY= -7.3399 XZ= -0.0645 YZ= -0.0586
XXX= -10.1398 YYY= -22.0671 ZZZ= -0.0366 XYY= -12.5733
XXY= -10.1762 XXZ= -0.2283 XZZ= 8.2302 YZZ= 5.2442
YYZ= 0.1457 XYZ= -0.1405
XXXX= -842.0297 YYYY= -602.3742 ZZZZ= -60.3984 XXXY= -98.1886
XXXZ= -0.8815 YYYX= -11.1026 YYYZ= 0.0793 ZZZX= 0.0937
ZZZY= 0.0549 XXYY= -255.5556 XXZZ= -199.4914 YYZZ= -111.1294
XXYZ= -0.4409 YYXZ= -0.0445 ZZXY= -6.6887
N-N= 5.024524696343D+02 E-N=-2.204309361014D+03 KE=
5.103730045194D+02
Final structure in terms of initial Z-matrix:
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
H,1,B5,2,A4,5,D3,0
H,2,B6,1,A5,5,D4,0
H,5,B7,4,A6,3,D5,0
N,2,B8,1,A7,5,D6,0
O,3,B9,2,A8,1,D7,0
C,4,B10,3,A9,2,D8,0
O,11,B11,4,A10,3,D9,0
O,11,B12,4,A11,3,D10,0
H,13,B13,11,A12,4,D11,0
H,9,B14,2,A13,1,D12,0
Variables:
B1=1.36557451
B2=2.47903542
B3=1.46712063
B4=1.37770296
B5=1.08027293
B6=1.08328891
B7=1.08274305
B8=1.35292728
B9=1.21425579
B10=1.48335885
B11=1.2035639
B12=1.3708795
B13=0.96779663
B14=1.01250929
A1=92.63949706
A2=86.35564793
A3=120.3072382
A4=120.63794207
A5=123.4071829
A6=118.1617646
A7=120.14368124
A8=144.47572876
A9=119.08359356
A10=126.84650612
A11=111.74834529
A12=105.94430571
A13=120.33036417
D1=-0.05418151
D2=0.08026931
D3=179.9832565
D4=-179.98248261
D5=179.94330621
D6=0.01800437
D7=179.77019234
D8=-179.84503244
D9=1.0623585
D10=-178.99904152
D11=-179.81855775
D12=179.95233834
1|1|UNPC-UNK|FOpt|RB3LYP|6-311+G(d,p)|C6H5N1O3|PCUSER|22-Sep-
2010|0||#
OPT FREQ B3LYP/6-311+G(D,P)||Title Card Required||0,1|C,-
2.3185388626
,-0.0025968858,-0.3323213993|C,-2.330864852,-
0.0062705157,1.0331925392
|C,0.1444038149,-0.0015138264,1.1697173358|C,0.131919194,0.0009951969,
-0.2973480323|C,-1.0633685167,0.0014341075,-0.982441126|H,-
3.243001751
3,-0.0030627742,-0.8912111484|H,-3.2405162585,-
0.0097814327,1.62144152
04|H,-1.0320436006,0.0042545787,-2.0647272704|N,-1.1670782767,-
0.00562
18433,1.7231292095|O,1.0922908694,0.0012497805,1.9286110123|C,1.422060
4745,0.0013557246,-1.0293923101|O,2.5250158867,-0.0180804054,-
0.548063
2473|O,1.2355811,0.0260418513,-
2.3873049175|H,2.121259115,0.0214416102
,-2.7774120811|H,-1.1729199297,-
0.0076116961,2.7356196899||Version=x86
-Win32-G03RevB.05|State=1-A|HF=-512.2428222|RMSD=6.622e-
009|RMSF=1.187
e-004|Dipole=-2.4115939,0.0020379,-0.4334384|PG=C01 [X(C6H5N1O3)]||@
I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA.
-- RICHARD AMOUR
Job cpu time: 0 days 3 hours 0 minutes 10.0 seconds.
File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk=
11 Scr= 1
Normal termination of Gaussian 03 at Wed Sep 22 13:28:29 2010.
Link1: Proceeding to internal job step number 2.
---------------------------------------------------------------------
-
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-311+G(d,p)
Freq
---------------------------------------------------------------------
-
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;
3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
2.chk
Charge = 0 Multiplicity = 1
C,0,-2.3185388626,-0.0025968858,-0.3323213993
C,0,-2.330864852,-0.0062705157,1.0331925392
C,0,0.1444038149,-0.0015138264,1.1697173358
C,0,0.131919194,0.0009951969,-0.2973480323
C,0,-1.0633685167,0.0014341075,-0.982441126
H,0,-3.2430017513,-0.0030627742,-0.8912111484
H,0,-3.2405162585,-0.0097814327,1.6214415204
H,0,-1.0320436006,0.0042545787,-2.0647272704
N,0,-1.1670782767,-0.0056218433,1.7231292095
O,0,1.0922908694,0.0012497805,1.9286110123
C,0,1.4220604745,0.0013557246,-1.0293923101
O,0,2.5250158867,-0.0180804054,-0.5480632473
O,0,1.2355811,0.0260418513,-2.3873049175
H,0,2.121259115,0.0214416102,-2.7774120811
H,0,-1.1729199297,-0.0076116961,2.7356196899
Recover connectivity data from disk.
ad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
-------------------------- ---------------
-----------
Info. !
---------------------------------------------------------------------
-----------
! R1 R(1,2) 1.3656 calculate D2E/DX2
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
! A1 A(2,1,5) 117.8995 calculate D2E/DX2
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
! D1 D(5,1,2,7) -179.9825 calculate D2E/DX2
analytically !
! D2 D(5,1,2,9) 0.018 calculate D2E/DX2
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
analytically !
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.
ad
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.318539 -0.002597 -0.332321
2 6 0 -2.330865 -0.006271 1.033193
3 6 0 0.144404 -0.001514 1.169717
4 6 0 0.131919 0.000995 -0.297348
5 6 0 -1.063369 0.001434 -0.982441
6 1 0 -3.243002 -0.003063 -0.891211
7 1 0 -3.240516 -0.009781 1.621442
8 1 0 -1.032044 0.004255 -2.064727
9 7 0 -1.167078 -0.005622 1.723129
10 8 0 1.092291 0.001250 1.928611
11 6 0 1.422060 0.001356 -1.029392
12 8 0 2.525016 -0.018080 -0.548063
13 8 0 1.235581 0.026042 -2.387305
14 1 0 2.121259 0.021442 -2.777412
15 1 0 -1.172920 -0.007612 2.735620
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.365575 0.000000
3 C 2.884824 2.479035 0.000000
4 C 2.450710 2.799231 1.467121 0.000000
5 C 1.413550 2.381047 2.467896 1.377703 0.000000
6 H 1.080273 2.129632 3.965091 3.426774 2.181546
7 H 2.160390 1.083289 3.414939 3.880102 3.394157
8 H 2.157857 3.359190 3.441757 2.116235 1.082743
9 N 2.356003 1.352927 1.423470 2.402034 2.707566
10 O 4.092138 3.538337 1.214256 2.424295 3.622305
11 C 3.804998 4.282378 2.543324 1.483359 2.485872
12 O 4.848382 5.106867 2.935704 2.406270 3.614632
13 O 4.105551 4.941698 3.720730 2.363602 2.694331
14 H 5.068614 5.860280 4.414557 3.179404 3.655704
15 H 3.274863 2.058907 2.046321 3.301753 3.719685
6 7 8 9 10
6 H 0.000000
7 H 2.512663 0.000000
8 H 2.503104 4.297137 0.000000
9 N 3.338299 2.075934 3.790276 0.000000
10 O 5.171671 4.343696 4.523224 2.268704 0.000000
11 C 4.667110 5.363457 2.663560 3.778897 2.976329
12 O 5.778235 6.160209 3.866968 4.334747 2.861292
13 O 4.721954 6.008892 2.290557 4.761244 4.318365
14 H 5.686268 6.935382 3.232883 5.573936 4.817244
15 H 4.176022 2.348692 4.802428 1.012509 2.404687
11 12 13 14 15
11 C 0.000000
12 O 1.203564 0.000000
13 O 1.370880 2.246642 0.000000
14 H 1.882779 2.265961 0.967797 0.000000
15 H 4.572671 4.945444 5.660951 6.422303 0.000000
Deg. of freedom 39
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -1.750353 -1.556377 0.004792
2 6 0 -2.514042 -0.424314 0.002537
3 6 0 -0.524942 1.055233 -0.003615
4 6 0 0.274082 -0.175210 0.000254
5 6 0 -0.344817 -1.406071 0.003179
6 1 0 -2.213012 -2.532556 0.007985
7 1 0 -3.597272 -0.435586 0.003787
8 1 0 0.278450 -2.291434 0.005050
9 7 0 -1.924085 0.793203 -0.001486
10 8 0 -0.153090 2.211132 -0.009982
11 6 0 1.753977 -0.073921 0.002656
12 8 0 2.408253 0.936129 0.019643
13 8 0 2.347710 -1.309413 -0.016071
14 1 0 3.301607 -1.146085 -0.010063
15 1 0 -2.487588 1.634413 -0.003893
---------------------------------------------------------------------
0.7940858
basis functions
Big=F
NBsUse= 250 1.00D-06 NBFU= 250
Initial guess read from the checkpoint file:
2.chk
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
cycles.
Convg = 0.4464D-08 -V/T = 2.0037
S**2 = 0.0000
Range of M.O.s used for correlation: 1 250
NBasis= 250 NAE= 36 NBE= 36 NFC= 0 NFV= 0
NROrb= 250 NOA= 36 NOB= 36 NVA= 214 NVB= 214
**** Warning!!: The largest alpha MO coefficient is 0.14504917D+03
Symmetrizing basis deriv contribution to polar:

IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 16 centers at a time, making 1 passes doing
MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2
JSym2E=2.
There are 48 degrees of freedom in the 1st order CPHF.
45 vectors were produced by pass 0.
AX will form 45 AO Fock derivatives at one time.
Inv2: IOpt= 1 Iter= 1 AM= 1.22D-14 Conv= 1.00D-12.
Inverted reduced A of dimension 303 with in-core refinement.
Isotropic polarizability for W= 0.000000 88.95 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not
exist.
**********************************************************************
**********************************************************************
Orbital symmetries:
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
10.31269
10.20383
-0.85123
-0.58276
-0.47213
-0.40381
-0.26515
0.00959
0.05253
0.09871
0.12924
0.16117
0.20066
0.23329
0.27312
0.30703
0.36206
0.42863
0.51890
0.57991
0.64720
0.71127
0.83206
0.91312
1.00506
1.09579
1.16104
1.24496
1.46885
1.55694
1.66266
1.76223
1.87908
1.98878
2.14761
2.43508
2.59906
2.72542
2.83498
2.92374
3.06731
3.35180
3.52192
3.73851
4.07053
4.95039
5.24651
23.63456
24.13192
1 2 3 4 5 6
1 C 8.302843 0.106786 1.073693 1.228387 -4.154011
0.340253
2 C 0.106786 5.419519 -0.446749 0.031614 0.357328 -
0.018229
3 C 1.073693 -0.446749 7.895260 -0.518810 -1.576211 -
0.019562
4 C 1.228387 0.031614 -0.518810 10.191822 -3.918611 -
0.027218
5 C -4.154011 0.357328 -1.576211 -3.918611 13.347040
0.069906
6 H 0.340253 -0.018229 -0.019562 -0.027218 0.069906
0.513100
7 H -0.014432 0.388849 0.006283 0.004365 0.008132 -
0.006031
8 H -0.013011 -0.006760 -0.008525 0.050326 0.346037 -
0.007003
9 N -0.119787 0.159895 0.170397 -0.444831 0.256650
0.010195
10 O -0.009388 0.032215 0.478747 -0.011346 -0.115398
0.000080
11 C -0.637224 0.144340 -0.915190 -0.712019 1.258118
0.004721
12 O 0.066122 0.002623 -0.068609 0.040111 -0.022621 -
0.000022
13 O 0.051202 0.004701 -0.000636 -0.257490 0.094294
0.000309
14 H -0.025051 0.001279 -0.021095 -0.040270 0.006776 -
0.000001
15 H 0.007162 -0.030246 -0.052233 0.067457 -0.025598 -
0.000037
7 8 9 10 11 12
1 C -0.014432 -0.013011 -0.119787 -0.009388 -0.637224
0.066122
2 C 0.388849 -0.006760 0.159895 0.032215 0.144340
0.002623
3 C 0.006283 -0.008525 0.170397 0.478747 -0.915190 -
0.068609
4 C 0.004365 0.050326 -0.444831 -0.011346 -0.712019
0.040111
5 C 0.008132 0.346037 0.256650 -0.115398 1.258118 -
0.022621
6 H -0.006031 -0.007003 0.010195 0.000080 0.004721 -
0.000022
7 H 0.519198 -0.000296 -0.049600 -0.000338 0.002760 -
0.000012
8 H -0.000296 0.485218 0.001102 0.000169 -0.014698
0.000357
9 N -0.049600 0.001102 7.071228 -0.126271 -0.014218 -
0.001823
10 O -0.000338 0.000169 -0.126271 8.124953 -0.041758 -
0.029856
11 C 0.002760 -0.014698 -0.014218 -0.041758 6.352337
0.314132
12 O -0.000012 0.000357 -0.001823 -0.029856 0.314132
8.099294
13 O 0.000020 0.006129 0.001287 -0.003930 0.141286 -
0.124843
14 H 0.000001 -0.001164 -0.000045 0.000622 0.134479 -
0.015778
15 H -0.005444 0.000100 0.330673 0.018664 0.006873
0.000136
13 14 15
1 C 0.051202 -0.025051 0.007162
2 C 0.004701 0.001279 -0.030246
3 C -0.000636 -0.021095 -0.052233
4 C -0.257490 -0.040270 0.067457
5 C 0.094294 0.006776 -0.025598
6 H 0.000309 -0.000001 -0.000037
7 H 0.000020 0.000001 -0.005444
8 H 0.006129 -0.001164 0.000100
9 N 0.001287 -0.000045 0.330673
10 O -0.003930 0.000622 0.018664
11 C 0.141286 0.134479 0.006873
12 O -0.124843 -0.015778 0.000136
13 O 8.143394 0.187281 -0.000008
14 H 0.187281 0.492540 -0.000002
15 H -0.000008 -0.000002 0.360075
1
1 C -0.203543
2 C -0.147165
3 C 0.003239
4 C 0.316512
5 C 0.068170
6 H 0.139537
7 H 0.146542
8 H 0.162020
9 N -0.244851
10 O -0.317166
11 C -0.023938
12 O -0.259212
13 O -0.242997
14 H 0.280427
15 H 0.322426
1
1 C -0.064006
2 C -0.000623
3 C 0.003239
4 C 0.316512
5 C 0.230190
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 N 0.077574
10 O -0.317166
11 C -0.023938
12 O -0.259212
13 O 0.037430
14 H 0.000000
15 H 0.000000
APT atomic charges:
1
1 C -0.422423
2 C 0.301416
3 C 0.890824
4 C -0.502108
5 C 0.360386
6 H 0.064552
7 H 0.062687
8 H 0.086614
9 N -0.423371
10 O -0.772063
11 C 1.349117
12 O -0.763000
13 O -0.764868
14 H 0.301582
15 H 0.230656
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.357871
2 C 0.364102
3 C 0.890824
4 C -0.502108
5 C 0.447000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 N -0.192716
10 O -0.772063
11 C 1.349117
12 O -0.763000
13 O -0.463285
14 H 0.000000
15 H 0.000000
Sum of APT charges= 0.00000
X= -4.5044 Y= -4.3008 Z= 0.0016 Tot= 6.2279
XX= -42.2493 YY= -63.4054 ZZ= -58.3887
XY= -7.3399 XZ= -0.0645 YZ= -0.0586
XX= 12.4319 YY= -8.7243 ZZ= -3.7076
XY= -7.3399 XZ= -0.0645 YZ= -0.0586
XXX= -10.1398 YYY= -22.0671 ZZZ= -0.0366 XYY= -12.5733
XXY= -10.1762 XXZ= -0.2283 XZZ= 8.2302 YZZ= 5.2442
YYZ= 0.1457 XYZ= -0.1405
XXXX= -842.0297 YYYY= -602.3742 ZZZZ= -60.3984 XXXY= -98.1886
XXXZ= -0.8815 YYYX= -11.1026 YYYZ= 0.0793 ZZZX= 0.0937
ZZZY= 0.0549 XXYY= -255.5556 XXZZ= -199.4914 YYZZ= -111.1294
XXYZ= -0.4409 YYXZ= -0.0445 ZZXY= -6.6887
N-N= 5.024524696343D+02 E-N=-2.204309361154D+03 KE=
5.103730050204D+02
Exact polarizability: 117.455 7.373 102.399 0.005 0.000
46.994
Approx polarizability: 175.210 20.829 180.227 0.052 0.062
69.770
Full mass-weighted force constant matrix:
Low frequencies --- -7.4636 -7.2438 -0.0005 0.0002 0.0004
6.7949
Low frequencies --- 16.6626 98.6394 209.9338
Diagonal vibrational polarizability:
17.2970960 14.8379405 35.5675483
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
A A A
Frequencies -- 16.1683 98.6358
209.9336
Red. masses -- 12.4500 5.1899
5.3028
Frc consts -- 0.0019 0.0297
0.1377
IR Inten -- 0.0306 4.5609
0.5938
Atom AN X Y Z X Y Z X Y
Z
1 6 0.00 0.00 0.16 0.00 0.00 0.16 -0.01 0.00
0.21
2 6 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.01
0.19
3 6 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00
-0.13
4 6 0.00 0.00 0.00 0.00 0.00 0.13 0.00 -0.01
-0.35
5 6 0.00 0.00 0.10 0.00 0.00 0.26 0.00 -0.01
-0.18
6 1 0.00 0.00 0.26 0.00 0.00 0.28 -0.01 0.00
0.52
7 1 0.00 0.00 0.15 0.00 0.00 -0.38 0.00 0.01
0.45
8 1 0.00 0.00 0.15 0.00 0.00 0.39 -0.01 -0.01
-0.20
9 7 0.00 0.00 -0.03 0.00 0.00 -0.30 0.00 0.00
-0.22
10 8 0.00 0.00 -0.33 0.00 0.00 0.24 0.01 0.00
0.19
11 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00
-0.09
12 8 0.00 -0.01 0.60 0.00 0.00 -0.07 -0.02 0.01
0.11
13 8 0.00 0.01 -0.50 0.00 0.00 -0.17 0.01 0.00
0.09
14 1 0.00 0.01 -0.31 0.00 0.00 -0.28 0.01 0.01
0.35
15 1 0.00 0.00 -0.10 0.00 0.00 -0.47 0.01 0.00
-0.09
4 5 6
A A A
Frequencies -- 212.0978 359.3513
402.3816
Red. masses -- 8.1694 8.4433
3.4129
Frc consts -- 0.2165 0.6424
0.3256
IR Inten -- 2.3290 2.4403
2.9782
Z
1 6 -0.16 0.03 -0.01 0.20 -0.10 0.00 -0.01 0.00
-0.01
2 6 -0.04 0.12 -0.01 0.22 -0.09 0.00 -0.01 0.00
0.16
3 6 0.10 -0.13 0.01 0.06 0.04 0.00 -0.01 -0.01
0.09
4 6 -0.04 -0.20 0.02 -0.07 0.05 0.00 0.00 0.00
0.27
5 6 -0.12 -0.15 0.01 0.15 -0.04 0.00 0.00 0.00
-0.21
6 1 -0.29 0.09 -0.03 0.19 -0.10 0.00 0.00 0.00
0.05
7 1 -0.04 0.22 -0.03 0.22 -0.15 0.01 -0.01 0.00
0.41
8 1 -0.21 -0.22 0.01 0.26 0.06 -0.01 -0.01 -0.01
-0.58
9 7 0.08 0.06 0.01 0.10 -0.01 0.00 -0.01 0.00
-0.19
10 8 0.29 -0.20 -0.01 0.29 -0.03 0.00 0.01 -0.02
-0.04
11 6 -0.06 0.01 0.00 -0.21 0.11 0.00 0.01 0.01
0.13
12 8 -0.34 0.19 -0.01 -0.18 0.08 0.00 0.03 0.01
-0.04
13 8 0.23 0.17 -0.01 -0.46 0.01 0.00 -0.01 0.01
0.00
14 1 0.19 0.40 -0.03 -0.42 -0.27 0.00 -0.01 0.00
-0.45
15 1 0.17 0.12 0.00 -0.03 -0.09 0.00 -0.01 0.00
-0.30
7 8 9
A A A
Frequencies -- 414.3188 507.3799
543.0359
Red. masses -- 12.3167 2.3641
5.7265
Frc consts -- 1.2457 0.3586
0.9949
IR Inten -- 1.5805 21.0782
24.5425
Z
1 6 0.12 -0.04 0.00 0.00 0.00 0.21 -0.15 -0.04
0.01
2 6 0.24 0.03 0.03 0.00 0.00 -0.14 0.02 0.08
0.00
3 6 0.14 0.21 0.02 0.00 0.00 0.15 0.20 -0.12
0.00
4 6 0.01 0.00 0.06 0.00 0.00 0.00 0.10 -0.10
0.00
5 6 0.06 -0.01 -0.04 0.00 0.00 -0.13 -0.12 -0.08
0.00
6 1 0.05 -0.01 0.01 0.00 0.00 0.17 -0.24 0.00
0.01
7 1 0.24 0.10 0.06 0.00 -0.01 -0.56 0.02 0.38
-0.01
8 1 0.15 0.05 -0.11 0.00 0.00 -0.51 -0.23 -0.15
-0.01
9 7 0.22 0.02 -0.03 0.00 0.00 0.09 0.31 -0.13
0.00
10 8 -0.25 0.36 -0.01 0.00 0.00 -0.05 -0.23 0.04
0.00
11 6 -0.12 -0.31 0.02 0.00 0.00 -0.07 0.07 0.11
0.00
12 8 -0.49 -0.09 -0.01 0.00 0.00 0.02 0.07 0.13
0.00
13 8 0.18 -0.21 0.00 0.00 0.00 0.01 -0.18 0.05
0.00
14 1 0.14 0.06 -0.10 0.00 0.00 0.21 -0.12 -0.30
0.02
15 1 0.16 -0.02 -0.06 0.00 0.00 -0.49 0.50 0.00
-0.01
10 11 12
A A A
Frequencies -- 557.0281 571.2638
633.9836
Red. masses -- 1.2108 7.7696
5.5812
Frc consts -- 0.2213 1.4939
1.3217
IR Inten -- 108.1026 4.1369
37.2594
Z
1 6 0.00 0.00 0.04 0.23 0.31 0.00 -0.01 0.09
0.00
2 6 0.00 0.00 -0.04 0.09 0.22 0.00 -0.21 -0.08
0.00
3 6 0.00 0.00 -0.03 -0.14 -0.23 0.00 0.08 -0.06
0.00
4 6 0.00 0.00 -0.07 0.11 -0.12 0.00 0.17 0.13
0.00
5 6 0.00 0.00 -0.01 0.25 -0.11 0.00 -0.02 0.30
0.00
6 1 0.00 0.00 0.05 0.08 0.38 0.00 0.31 -0.06
0.00
7 1 0.00 0.00 -0.11 0.09 -0.02 0.00 -0.22 -0.07
0.00
8 1 0.00 0.00 0.01 0.10 -0.22 0.00 -0.08 0.26
0.00
9 7 0.00 0.00 0.04 -0.09 0.21 0.00 -0.03 -0.15
0.00
10 8 0.00 0.00 0.01 -0.23 -0.23 0.00 0.06 -0.07
0.00
11 6 0.00 0.00 0.04 0.03 0.00 0.00 0.16 -0.02
0.00
12 8 0.00 0.00 0.02 -0.08 0.07 0.00 -0.17 0.18
0.00
13 8 0.00 0.00 0.06 -0.07 -0.09 0.00 -0.01 -0.21
0.00
14 1 0.00 0.02 -0.98 -0.04 -0.29 -0.02 0.06 -0.62
-0.02
15 1 0.00 0.00 0.04 0.12 0.34 0.00 0.06 -0.09
0.00
13 14 15
A A A
Frequencies -- 701.3872 726.4047
742.6931
Red. masses -- 1.4701 4.5821
3.5270
Frc consts -- 0.4261 1.4245
1.1462
IR Inten -- 55.8954 17.9627
0.1618
Z
1 6 0.00 0.00 -0.11 -0.07 -0.12 0.00 0.00 0.00
0.01
2 6 0.00 0.00 0.09 0.03 -0.03 0.00 0.00 0.00
-0.05
3 6 0.00 0.00 0.07 -0.05 0.14 -0.01 0.00 0.00
-0.23
4 6 0.00 0.00 -0.06 0.00 -0.12 0.00 0.00 0.00
-0.01
5 6 0.00 0.00 0.06 0.00 -0.24 0.00 0.00 0.01
-0.10
6 1 0.00 0.00 -0.06 -0.27 -0.03 0.01 0.01 0.00
0.44
7 1 0.00 0.00 0.09 0.03 -0.11 0.00 0.00 0.00
0.07
8 1 0.00 0.00 0.17 -0.03 -0.27 0.01 0.00 0.01
0.22
9 7 0.00 0.00 0.03 -0.14 0.12 0.01 0.00 0.00
0.16
10 8 0.00 0.00 0.00 0.05 0.14 0.00 0.00 0.00
0.07
11 6 0.00 0.00 -0.08 0.19 0.07 0.01 -0.01 -0.01
0.32
12 8 0.00 0.00 0.02 0.02 0.21 0.00 0.00 -0.01
-0.09
13 8 0.00 0.00 0.03 0.00 -0.16 -0.01 0.00 0.01
-0.09
14 1 0.00 0.01 -0.12 0.09 -0.67 0.00 0.00 0.02
0.24
15 1 0.00 0.00 -0.95 -0.31 0.01 -0.05 0.01 0.00
-0.69
16 17 18
A A A
Frequencies -- 772.3547 823.2074
875.1631
Red. masses -- 1.3822 6.3311
6.4770
Frc consts -- 0.4858 2.5278
2.9228
IR Inten -- 76.8704 21.7738
5.3368
Z
1 6 0.00 0.00 -0.07 0.00 0.00 0.03 -0.10 -0.19
0.00
2 6 0.00 0.00 -0.09 0.00 0.00 0.09 0.34 0.04
0.00
3 6 0.00 0.00 0.13 0.00 0.00 0.37 -0.25 -0.07
0.00
4 6 0.00 0.00 -0.02 0.00 0.00 -0.35 -0.19 0.16
0.00
5 6 0.00 0.00 -0.03 0.00 0.00 0.04 -0.15 0.19
0.00
6 1 0.00 0.00 0.86 0.00 0.00 -0.55 -0.24 -0.12
0.00
7 1 0.00 0.00 0.38 0.00 0.00 -0.34 0.35 0.30
0.00
8 1 0.00 0.00 0.25 0.00 0.00 0.20 0.15 0.41
0.00
9 7 0.00 0.00 0.00 0.00 0.00 -0.12 0.13 0.09
0.00
10 8 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.04 -0.19
0.00
11 6 0.00 0.00 -0.01 0.00 -0.01 0.39 0.03 0.07
0.00
12 8 0.00 0.00 0.00 0.00 0.00 -0.11 0.03 0.08
0.00
13 8 0.00 0.00 0.00 0.00 0.00 -0.09 0.10 -0.16
0.00
14 1 0.00 0.00 -0.01 0.00 0.00 0.16 0.11 -0.21
0.00
15 1 0.00 0.00 0.15 0.00 0.00 0.20 0.03 0.02
0.00
19 20 21
A A A
Frequencies -- 962.1747 996.8286
1028.9269
Red. masses -- 1.3073 1.4180
6.5679
Frc consts -- 0.7131 0.8302
4.0968
IR Inten -- 0.2928 0.8409
60.3200
Z
1 6 0.00 0.00 0.08 0.00 0.00 0.07 -0.02 -0.18
0.00
2 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.22 0.00
0.00
3 6 0.00 0.00 0.02 0.00 0.00 0.02 0.20 -0.06
0.00
4 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.24 -0.06
0.00
5 6 0.00 0.00 0.02 0.00 0.00 -0.17 -0.19 0.17
0.00
6 1 0.00 0.00 -0.46 0.00 0.00 -0.27 0.04 -0.20
0.00
7 1 0.00 0.00 0.86 0.00 0.00 -0.04 0.22 -0.41
0.00
8 1 0.00 0.00 -0.09 0.00 0.00 0.94 -0.30 0.09
0.01
9 7 0.00 0.00 0.02 0.00 0.00 -0.01 -0.23 0.20
0.00
10 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05
0.00
11 6 0.00 0.00 0.01 0.00 0.00 -0.04 0.16 -0.18
0.00
12 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.06
0.00
13 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 0.21
0.00
14 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.17
0.00
15 1 0.00 0.00 -0.13 0.00 0.00 0.00 -0.36 0.11
0.00
22 23 24
A A A
Frequencies -- 1078.4728 1108.3002
1157.5496
Red. masses -- 2.6817 4.5093
1.3860
Frc consts -- 1.8377 3.2634
1.0942
IR Inten -- 66.0243 206.2166
32.1602
Z
1 6 0.11 0.19 0.00 0.06 -0.13 0.00 0.07 -0.01
0.00
2 6 0.16 -0.01 0.00 -0.06 0.06 0.00 -0.04 -0.03
0.00
3 6 0.04 0.01 0.00 0.31 -0.09 0.00 -0.07 0.01
0.00
4 6 -0.07 -0.04 0.00 -0.04 0.03 0.00 -0.05 -0.07
0.00
5 6 -0.19 0.01 0.00 -0.06 -0.02 0.00 -0.07 0.01
0.00
6 1 0.00 0.27 0.00 0.30 -0.25 0.00 0.78 -0.35
0.00
7 1 0.17 -0.40 0.00 -0.07 -0.21 0.00 -0.04 0.08
0.00
8 1 -0.56 -0.25 0.00 0.21 0.17 0.00 -0.34 -0.18
0.00
9 7 -0.04 -0.13 0.00 -0.12 0.11 0.00 0.06 0.07
0.00
10 8 0.01 0.02 0.00 -0.06 -0.02 0.00 0.00 0.01
0.00
11 6 -0.04 0.05 0.00 -0.20 0.18 0.00 0.02 0.00
0.00
12 8 0.03 0.03 0.00 0.06 0.06 0.00 0.01 0.01
0.00
13 8 0.03 -0.05 0.00 0.06 -0.20 0.00 0.00 0.01
0.00
14 1 0.01 0.06 0.00 -0.06 0.56 0.01 0.02 -0.12
0.00
15 1 -0.32 -0.33 0.00 0.14 0.31 0.00 0.19 0.17
0.00
25 26 27
A A A
Frequencies -- 1205.1871 1239.0520
1345.3107
Red. masses -- 1.6581 1.3577
1.7973
Frc consts -- 1.4190 1.2281
1.9165
IR Inten -- 174.9800 10.4720
61.6145
Z
1 6 -0.05 -0.03 0.00 0.04 -0.01 0.00 0.00 -0.05
0.00
2 6 0.03 0.01 0.00 0.01 0.10 0.00 0.00 -0.01
0.00
3 6 -0.08 0.03 0.00 0.06 -0.01 0.00 0.01 0.00
0.00
4 6 0.19 0.00 0.00 -0.05 0.01 0.00 0.08 0.11
0.00
5 6 0.03 0.01 0.00 0.00 -0.03 0.00 0.04 -0.01
0.00
6 1 0.08 -0.10 0.00 0.28 -0.12 0.00 -0.18 0.03
0.00
7 1 0.03 0.43 0.00 0.00 0.72 0.00 0.00 0.03
0.00
8 1 -0.38 -0.29 0.00 0.16 0.08 0.00 -0.49 -0.39
0.00
9 7 -0.01 -0.01 0.00 -0.07 -0.06 0.00 -0.02 0.01
0.00
10 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01
0.00
11 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.14 0.11
0.00
12 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.08
0.00
13 8 -0.03 -0.07 0.00 0.01 0.03 0.00 0.07 0.03
0.00
14 1 -0.13 0.64 0.01 0.06 -0.28 0.00 0.16 -0.68
-0.01
15 1 -0.24 -0.17 0.00 -0.39 -0.29 0.00 0.12 0.10
0.00
28 29 30
A A A
Frequencies -- 1361.8225 1449.1574
1495.1588
Red. masses -- 2.7974 1.8694
2.6188
Frc consts -- 3.0566 2.3131
3.4492
IR Inten -- 21.8088 23.0382
37.6750
Z
1 6 0.11 -0.07 0.00 -0.14 0.03 0.00 -0.07 0.00
0.00
2 6 -0.02 0.05 0.00 -0.01 0.06 0.00 0.08 0.20
0.00
3 6 0.04 -0.02 0.00 0.06 0.02 0.00 -0.11 0.00
0.00
4 6 -0.13 0.25 0.00 -0.05 0.13 0.00 0.13 0.07
0.00
5 6 0.00 -0.09 0.00 0.09 -0.07 0.00 -0.08 -0.11
0.00
6 1 -0.22 0.08 0.00 0.36 -0.22 0.00 0.45 -0.24
0.00
7 1 -0.03 0.20 0.00 -0.01 -0.55 0.00 0.10 -0.40
0.00
8 1 -0.46 -0.42 0.00 -0.08 -0.20 0.00 0.34 0.16
0.00
9 7 -0.06 -0.04 0.00 0.09 0.04 0.00 -0.08 -0.16
0.00
10 8 0.00 -0.02 0.00 -0.03 -0.06 0.00 0.05 0.04
0.00
11 6 0.16 -0.13 0.00 0.03 -0.02 0.00 -0.01 0.01
0.00
12 8 -0.01 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.02
0.00
13 8 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01
0.00
14 1 -0.08 0.35 0.01 0.00 0.02 0.00 0.00 -0.03
0.00
15 1 0.39 0.27 0.00 -0.50 -0.37 0.00 0.49 0.23
0.00
31 32 33
A A A
Frequencies -- 1582.0635 1648.5931
1743.8029
Red. masses -- 4.5719 4.4969
9.0594
Frc consts -- 6.7420 7.2010
16.2310
IR Inten -- 188.4485 33.8084
135.7710
Z
1 6 0.27 -0.09 0.00 0.12 -0.23 0.00 -0.01 -0.02
0.00
2 6 -0.18 0.07 0.00 -0.10 0.34 0.00 0.01 0.05
0.00
3 6 -0.09 0.07 0.00 -0.07 -0.05 0.00 0.10 0.57
0.00
4 6 0.18 0.11 0.00 -0.08 -0.18 0.00 0.01 -0.10
0.00
5 6 -0.28 -0.15 0.00 0.13 0.21 0.00 0.05 0.03
0.00
6 1 -0.27 0.16 0.00 -0.32 -0.07 0.00 0.00 -0.02
0.00
7 1 -0.20 -0.18 0.00 -0.12 -0.55 0.00 0.01 -0.04
0.00
8 1 0.32 0.26 0.00 -0.40 -0.14 0.00 -0.04 -0.03
0.00
9 7 0.16 0.08 0.00 0.03 -0.08 0.00 -0.03 -0.10
0.00
10 8 -0.01 -0.07 0.00 0.03 0.07 0.00 -0.09 -0.33
0.00
11 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.22 -0.28
0.00
12 8 -0.01 -0.01 0.00 0.02 0.02 0.00 0.14 0.20
0.00
13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02
0.00
14 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.05 -0.24
0.00
15 1 -0.47 -0.34 0.00 -0.16 -0.22 0.00 0.46 0.24
0.00
34 35 36
A A A
Frequencies -- 1821.6399 3194.3291
3202.9331
Red. masses -- 9.8529 1.0908
1.0908
Frc consts -- 19.2637 6.5575
6.5933
IR Inten -- 762.8624 0.9623
0.1356
Z
1 6 0.03 -0.03 0.00 0.01 0.02 0.00 0.00 0.01
0.00
2 6 -0.01 0.06 0.00 -0.08 0.00 0.00 0.02 0.00
0.00
3 6 0.07 0.37 0.00 0.00 0.00 0.00 0.00 0.00
0.00
4 6 -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00
0.00
5 6 0.00 0.03 0.00 0.01 -0.01 0.00 0.05 -0.07
0.00
6 1 -0.03 0.00 0.00 -0.13 -0.28 0.00 -0.07 -0.15
0.00
7 1 -0.01 -0.04 0.00 0.93 0.01 0.00 -0.26 0.00
0.00
8 1 -0.05 0.00 0.00 -0.12 0.17 0.00 -0.54 0.77
0.00
9 7 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00
0.00
10 8 -0.06 -0.20 0.00 0.00 0.00 0.00 0.00 0.00
0.00
11 6 0.38 0.48 0.01 0.00 0.00 0.00 0.00 0.00
0.00
12 8 -0.21 -0.31 -0.01 0.00 0.00 0.00 0.00 0.00
0.00
13 8 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00
0.00
14 1 -0.09 0.41 0.01 0.00 0.00 0.00 0.00 0.00
0.00
15 1 0.26 0.12 0.00 -0.01 0.01 0.00 0.00 0.00
0.00
37 38 39
A A A
Frequencies -- 3226.1671 3588.5516
3779.2147
Red. masses -- 1.0967 1.0782
1.0648
Frc consts -- 6.7253 8.1809
8.9604
IR Inten -- 2.5295 77.6804
99.5443
Z
1 6 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00
0.00
2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
0.00
6 1 0.40 0.85 0.00 0.00 0.00 0.00 0.00 0.00
0.00
7 1 0.25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
0.00
8 1 -0.14 0.19 0.00 0.00 0.00 0.00 0.00 0.00
0.00
9 7 0.00 0.00 0.00 0.04 -0.06 0.00 0.00 0.00
0.00
10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01
0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 -0.14
-0.01
15 1 0.00 0.00 0.00 -0.57 0.82 0.00 0.00 0.00
0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Molecular mass: 139.02694 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 760.672621512.147322272.72812
X 0.99999 -0.00546 -0.00012
Y 0.00546 0.99999 -0.00013
Z 0.00013 0.00013 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.11386 0.05728 0.03811
Rotational constants (GHZ): 2.37256 1.19350 0.79409
Zero-point vibrational energy 283407.4 (Joules/Mol)
67.73601 (Kcal/Mol)
Warning -- explicit consideration of 11 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 23.26 141.91 302.05 305.16
517.03
(Kelvin) 578.94 596.11 730.01 781.31
801.44
821.92 912.16 1009.14 1045.13
1068.57
1111.24 1184.41 1259.16 1384.35
1434.21
1480.39 1551.68 1594.59 1665.45
1733.99
1782.72 1935.60 1959.36 2085.01
2151.20
2276.23 2371.95 2508.94 2620.93
4595.92
4608.30 4641.73 5163.12 5437.44
Zero-point correction= 0.107944

(Hartree/Particle)
Thermal correction to Energy= 0.116162
Thermal correction to Enthalpy= 0.117106
Thermal correction to Gibbs Free Energy= 0.073243
Sum of electronic and zero-point Energies= -512.134878
Sum of electronic and thermal Energies= -512.126660
Sum of electronic and thermal Enthalpies= -512.125716
Sum of electronic and thermal Free Energies= -512.169579
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 72.893 30.679 92.318
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 40.700
Rotational 0.889 2.981 29.348
Vibrational 71.115 24.717 22.269
Vibration 1 0.593 1.986 7.057
Vibration 2 0.604 1.950 3.481
Vibration 3 0.642 1.826 2.044
Vibration 4 0.643 1.822 2.026
Vibration 5 0.734 1.556 1.125
Vibration 6 0.768 1.465 0.954
Vibration 7 0.778 1.439 0.911
Vibration 8 0.863 1.234 0.640
Vibration 9 0.898 1.155 0.559
Vibration 10 0.913 1.124 0.530
Vibration 11 0.927 1.093 0.502
Q Log10(Q) Ln(Q)
Total Bot 0.204516D-33 -33.689272 -77.572415
Total V=0 0.915183D+16 15.961508 36.752730
Vib (Bot) 0.548414D-47 -47.260891 -108.822224
Vib (Bot) 1 0.128135D+02 1.107667 2.550499
Vib (Bot) 2 0.208121D+01 0.318315 0.732947
Vib (Bot) 3 0.946116D+00 -0.024055 -0.055390
Vib (Bot) 4 0.935646D+00 -0.028888 -0.066518
Vib (Bot) 5 0.510280D+00 -0.292192 -0.672796
Vib (Bot) 6 0.442180D+00 -0.354401 -0.816038
Vib (Bot) 7 0.425636D+00 -0.370962 -0.854172
Vib (Bot) 8 0.321797D+00 -0.492417 -1.133833
Vib (Bot) 9 0.290919D+00 -0.536227 -1.234709
Vib (Bot) 10 0.279828D+00 -0.553109 -1.273581
Vib (Bot) 11 0.269076D+00 -0.570126 -1.312762
Vib (V=0) 0.245408D+03 2.389888 5.502921
Vib (V=0) 1 0.133232D+02 1.124610 2.589510
Vib (V=0) 2 0.264042D+01 0.421674 0.970940
Vib (V=0) 3 0.157011D+01 0.195930 0.451146
Vib (V=0) 4 0.156086D+01 0.193365 0.445240
Vib (V=0) 5 0.121441D+01 0.084366 0.194261
Vib (V=0) 6 0.116748D+01 0.067248 0.154843
Vib (V=0) 7 0.115663D+01 0.063195 0.145512
Vib (V=0) 8 0.109460D+01 0.039257 0.090392
Vib (V=0) 9 0.107848D+01 0.032810 0.075549
Vib (V=0) 10 0.107298D+01 0.030591 0.070438
Vib (V=0) 11 0.106780D+01 0.028492 0.065604
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.644323D+08 7.809104 17.981126
Rotational 0.578783D+06 5.762516 13.268684
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000534 0.000002736 -0.000034168
2 6 0.000155625 -0.000005161 0.000108870
3 6 0.000409134 0.000093791 -0.000276817
4 6 0.000116469 -0.000037672 0.000148060
5 6 -0.000114262 0.000001439 -0.000074578
6 1 0.000048027 0.000001734 0.000041459
7 1 0.000031021 0.000000769 -0.000078163
8 1 -0.000001881 0.000000871 0.000077996
9 7 -0.000383009 -0.000033105 0.000107692
10 8 -0.000186378 -0.000034687 -0.000004335
11 6 -0.000172157 0.000026160 -0.000131262
12 8 0.000036849 -0.000005255 -0.000026264
13 8 0.000074005 -0.000017743 0.000142708
14 1 -0.000005554 0.000002927 -0.000007072
15 1 -0.000008424 0.000003196 0.000005875
-------------------------------------------------------------------
ad
Berny optimization.
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00027 0.00567 0.01097 0.01438
0.01571
Eigenvalues --- 0.01689 0.01774 0.02098 0.02653
0.03215
Eigenvalues --- 0.04602 0.06837 0.10826 0.11376
0.12140
Eigenvalues --- 0.12541 0.14952 0.16063 0.18986
0.19718
Eigenvalues --- 0.20268 0.22218 0.24383 0.25207
0.30243
Eigenvalues --- 0.34237 0.35948 0.35968 0.36440
0.36652
Eigenvalues --- 0.38075 0.40862 0.45236 0.46041
0.50035
Eigenvalues --- 0.51857 0.52443 0.81943
0.875421000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues ---
1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Angle between quadratic step and forces= 85.34 degrees.
Linear search not attempted -- first point.
X
R1 2.58056 -0.00004 0.00000 0.00013 0.00013
2.58069
R2 2.67122 -0.00007 0.00000 -0.00042 -0.00042
2.67080
R3 2.04142 -0.00006 0.00000 -0.00017 -0.00017
2.04125
R4 2.04712 -0.00007 0.00000 -0.00015 -0.00015
2.04697
R5 2.55666 -0.00018 0.00000 -0.00070 -0.00070
2.55596
R6 2.77246 -0.00010 0.00000 -0.00061 -0.00061
2.77185
R7 2.68997 0.00028 0.00000 0.00148 0.00148
2.69145
R8 2.29461 -0.00015 0.00000 -0.00028 -0.00028
2.29433
R9 2.60348 0.00006 0.00000 0.00036 0.00036
2.60384
R10 2.80314 -0.00005 0.00000 -0.00027 -0.00027
2.80288
R11 2.04609 -0.00008 0.00000 -0.00022 -0.00022
2.04587
R12 1.91337 0.00001 0.00000 0.00000 0.00000
1.91337
R13 2.27441 0.00002 0.00000 0.00015 0.00015
2.27456
R14 2.59059 -0.00014 0.00000 -0.00045 -0.00045
2.59014
R15 1.82887 0.00000 0.00000 -0.00001 -0.00001
1.82886
A1 2.05773 0.00003 0.00000 0.00002 0.00002
2.05775
A2 2.10553 -0.00003 0.00000 -0.00015 -0.00015
2.10538
A3 2.11992 0.00000 0.00000 0.00013 0.00013
2.12006
A4 2.15386 -0.00007 0.00000 -0.00064 -0.00064
2.15322
A5 2.09690 0.00003 0.00000 0.00013 0.00013
2.09704
A6 2.03242 0.00003 0.00000 0.00050 0.00050
2.03293
A7 1.96159 0.00001 0.00000 -0.00008 -0.00008
1.96151
A8 2.25441 0.00013 0.00000 0.00089 0.00089
2.25531
A9 2.06717 -0.00013 0.00000 -0.00081 -0.00081
2.06637
A10 2.09976 -0.00003 0.00000 -0.00003 -0.00003
2.09973
A11 2.07840 0.00008 0.00000 0.00026 0.00026
2.07866
A12 2.10503 -0.00005 0.00000 -0.00024 -0.00024
2.10479
A13 2.14323 0.00001 0.00000 0.00015 0.00015
2.14338
A14 2.07764 -0.00001 0.00000 0.00002 0.00002
2.07766
A15 2.06231 -0.00001 0.00000 -0.00018 -0.00018
2.06214
A16 2.20715 -0.00005 0.00000 -0.00019 -0.00019
2.20696
A17 2.10016 0.00002 0.00000 0.00028 0.00028
2.10045
A18 1.97587 0.00003 0.00000 -0.00009 -0.00009
1.97578
A19 2.21389 0.00002 0.00000 -0.00007 -0.00007
2.21382
A20 1.95038 0.00004 0.00000 0.00032 0.00032
1.95069
A21 2.11892 -0.00007 0.00000 -0.00024 -0.00024
2.11868
A22 1.84908 0.00002 0.00000 0.00008 0.00008
1.84916
D1 -3.14129 0.00000 0.00000 -0.00033 -0.00033
3.14156
D2 0.00031 0.00001 0.00000 -0.00034 -0.00034 -
0.00002
D3 0.00001 0.00000 0.00000 -0.00002 -0.00002 -
0.00001
D4 -3.14157 0.00000 0.00000 -0.00002 -0.00002
3.14159
D5 0.00068 0.00000 0.00000 -0.00068 -0.00068
0.00001
D6 3.14145 -0.00001 0.00000 0.00016 0.00016 -
3.14157
D7 -3.14062 0.00000 0.00000 -0.00099 -0.00099
3.14158
D8 0.00016 0.00000 0.00000 -0.00016 -0.00016
0.00000
D9 -0.00016 0.00000 0.00000 0.00014 0.00014 -
0.00001
D10 3.14076 0.00000 0.00000 0.00086 0.00086 -
3.14156
D11 3.14145 0.00001 0.00000 0.00014 0.00014
3.14159
D12 -0.00082 0.00000 0.00000 0.00086 0.00086
0.00004
D13 0.00179 0.00002 0.00000 -0.00186 -0.00186 -
0.00007
D14 -3.13850 0.00001 0.00000 -0.00319 -0.00319
3.14150
D15 -3.13789 -0.00002 0.00000 -0.00379 -0.00379
3.14150
D16 0.00500 -0.00002 0.00000 -0.00512 -0.00512 -
0.00011
D17 -0.00088 -0.00002 0.00000 0.00093 0.00093
0.00006
D18 3.14135 -0.00001 0.00000 0.00026 0.00026 -
3.14158
D19 3.13903 0.00001 0.00000 0.00264 0.00264 -
3.14152
D20 -0.00193 0.00002 0.00000 0.00196 0.00196
0.00003
D21 -0.00180 -0.00001 0.00000 0.00185 0.00185
0.00004
D22 3.14060 -0.00001 0.00000 0.00102 0.00102 -
3.14156
D23 3.13847 0.00000 0.00000 0.00320 0.00320 -
3.14152
D24 -0.00231 0.00000 0.00000 0.00237 0.00237
0.00006
D25 0.01854 0.00000 0.00000 -0.01884 -0.01884 -
0.00030
D26 -3.12412 -0.00001 0.00000 -0.01775 -0.01775
3.14132
D27 -3.12174 0.00000 0.00000 -0.02018 -0.02018
3.14126
D28 0.01878 -0.00001 0.00000 -0.01908 -0.01908 -
0.00030
D29 -3.13843 0.00000 0.00000 -0.00321 -0.00321
3.14155
D30 0.00216 -0.00001 0.00000 -0.00218 -0.00218 -
0.00002
Maximum Force 0.000275 0.000450 YES
RMS Force 0.000062 0.000300 YES
ad
1|1|UNPC-UNK|Freq|RB3LYP|6-311+G(d,p)|C6H5N1O3|PCUSER|22-Sep-
2010|0||#
N GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-311+G(D,P)
FREQ|
|Title Card Required||0,1|C,-2.3185388626,-0.0025968858,-
0.3323213993|
C,-2.330864852,-0.0062705157,1.0331925392|C,0.1444038149,-
0.0015138264
,1.1697173358|C,0.131919194,0.0009951969,-0.2973480323|C,-
1.0633685167
,0.0014341075,-0.982441126|H,-3.2430017513,-0.0030627742,-
0.8912111484
|H,-3.2405162585,-0.0097814327,1.6214415204|H,-
1.0320436006,0.00425457
87,-2.0647272704|N,-1.1670782767,-
0.0056218433,1.7231292095|O,1.092290
8694,0.0012497805,1.9286110123|C,1.4220604745,0.0013557246,-
1.02939231
01|O,2.5250158867,-0.0180804054,-
0.5480632473|O,1.2355811,0.0260418513
,-2.3873049175|H,2.121259115,0.0214416102,-2.7774120811|H,-
1.172919929
7,-0.0076116961,2.7356196899||Version=x86-Win32-G03RevB.05|State=1-
A|H
F=-512.2428222|RMSD=4.464e-009|RMSF=1.187e-004|Dipole=-
2.4115922,0.002
0379,-0.4334379|DipoleDeriv=-0.424641,-0.0007939,0.2429508,-0.0022276,
-0.2224425,0.0019113,0.5955057,0.001618,-0.6201846,0.003932,-
0.0007529
,0.5902515,0.0009707,0.0295613,-0.001074,-0.2735673,-
0.0021457,0.87075
36,1.3673321,0.0038455,0.8007607,0.0049588,0.2776969,0.0011955,0.68624
64,0.0021871,1.0274441,-0.9232479,-0.0010982,0.3472086,0.0005446,-
0.06
6584,0.0018447,-0.3536457,0.000716,-0.5164911,0.9382105,0.002522,-
0.29
83342,-0.0005234,-0.0182838,-0.0004004,-0.0103737,-
0.0008959,0.1612309
,-0.0277528,-0.0002345,-0.0315654,-0.0001701,0.1680258,0.0000123,-
0.03
77933,0.0001933,0.0533824,-0.0043299,-0.0004508,0.0354114,-0.000309,0.
1426305,0.0004802,0.047384,0.0003278,0.049759,0.1254944,0.0001195,-
0.0
198912,0.0010287,0.1227909,-0.0003781,-
0.0078847,0.0000668,0.0115568,-
0.5619735,-0.0006436,-0.7415805,-0.0023573,-0.2598723,-
0.0007299,0.281
9234,0.0012267,-0.4482678,-0.9873473,-0.0022667,-0.5826843,-0.0020644,
-0.376447,-0.0021331,-0.6522217,-0.0015245,-0.9523961,1.9081654,-
0.013
2648,-0.3248651,-0.0080104,0.3020556,-0.0265776,-0.3408689,-0.0272548,
1.8371296,-1.3318346,0.0125104,-0.0729408,0.0085965,-
0.3409388,0.00865
09,-0.0062716,0.0066516,-0.6162271,-0.4347882,-0.0014056,0.1212264,-0.
0047173,-0.3829426,0.0196922,0.1879889,0.0185318,-1.4768724,0.2062639,
0.002117,-0.0262504,0.0045202,0.3354939,-0.0019007,-
0.0853448,0.000304
2,0.3629889,0.1465169,-0.0002033,-0.0396976,-0.0002401,0.2892561,-
0.00
05933,-0.0310766,-0.0000025,0.256194|Polar=119.6572775,-
0.0099417,46.9
947302,-4.0439236,-0.2269842,100.1956601|PG=C01
[X(C6H5N1O3)]|NImag=0|
|0.69731832,0.00098103,0.11038992,0.06542307,-0.00149525,0.73379241,-
0
.12766837,-0.00022422,0.03350859,0.70728210,-0.00010772,-0.06103087,0.
00098139,0.00133184,0.13865296,-0.01684840,0.00085400,-0.39565833,-
0.0
5551534,-0.00181084,0.78374724,-0.00994219,-0.00010380,0.03217786,-
0.0
5362386,-0.00001042,-0.03701708,0.68970945,-0.00003168,-
0.00539892,0.0
0009928,-0.00010637,-0.00471289,-
0.00018028,0.00140764,0.19606849,0.01
877973,0.00012768,-0.04047756,0.02286311,-
0.00012314,0.06573807,0.2385
1000,0.00026301,0.72168491,-0.05468159,-0.00006677,0.01863755,-
0.01615
311,0.00001557,-0.02676221,-
0.12533533,0.00006603,0.02029144,0.6836601
8,-0.00007568,0.00826117,-0.00010010,0.00000657,0.00082678,0.00004936,
0.00008063,-0.07394737,0.00024645,-0.00010291,0.12322716,-
0.00788244,-
0.00002468,0.04302589,-0.01423206,0.00004090,-0.03172333,0.00924102,0.
00005424,-0.19453005,0.05500568,-0.00145132,0.60694232,-0.26046696,-0.
00051896,0.04108144,0.02686052,-
0.00012612,0.07385940,0.03446337,0.000
13619,-0.05568797,-0.30079549,-0.00008759,-0.09588359,0.67765932,-
0.00
064993,-0.06154998,0.00036163,-
0.00007672,0.00585343,0.00019576,0.0001
1379,-0.00109931,-0.00007110,-0.00016974,-
0.05734043,0.00033606,0.0007
8681,0.14942993,0.09705865,0.00040009,-
0.15990018,0.03196727,0.0001591
8,-0.03155046,-0.03953682,-0.00001558,-0.01301907,-
0.13042557,0.000309
26,-0.19717392,0.01754130,-0.00152515,0.72982953,-0.26887063,-
0.000157
60,-0.13009193,0.00448624,0.00000483,0.00301206,-0.00035115,-
0.0000017
3,0.00127688,-0.00214306,-0.00002885,0.00377683,-
0.01790866,0.00000382
,-0.01552904,0.28169145,-0.00016423,-0.02759366,0.00001211,0.00009444,
-0.00126983,0.00004009,0.00000548,-0.00046540,0.00000889,-
0.00000254,0
.00448890,0.00001393,-0.00007005,-0.00004982,-0.00006962,0.00017310,0.
02283591,-0.12793338,0.00002103,-0.13546032,-0.02929737,-0.00003864,-
0
.01101882,0.00102696,0.00000149,-0.00102177,0.00277599,0.00002532,-
0.0
0147643,0.01526467,-0.00000094,0.01207062,0.13726346,-
0.00002197,0.140
34896,0.00551112,0.00000096,-0.00196939,-0.25272188,-
0.00078808,0.1272
6559,0.00467458,0.00000708,-
0.00544149,0.00037473,0.00000187,0.0001479
2,0.00081072,-0.00001225,-0.00028929,0.00044729,0.00000881,0.00027237,
0.27214393,-0.00007379,0.00739573,0.00003452,-0.00081141,-
0.03966958,0
.00056723,0.00001336,0.00579360,0.00001552,0.00000581,-0.00020491,-
0.0
0002513,-0.00001095,0.00794652,0.00004397,0.00001042,-0.00445007,-
0.00
001239,0.00088495,0.02484275,0.02646452,0.00009267,-
0.00696415,0.13349
440,0.00057872,-0.14884267,-0.00033300,0.00001947,-0.00209920,-
0.00098
963,-0.00000116,0.00026590,-0.00134656,0.00003649,-0.00615968,-
0.00038
667,-0.00001492,0.00074877,-0.13569448,-
0.00062275,0.14896537,0.003565
65,-0.00007782,0.02760756,-0.00503809,-0.00002811,0.00276302,-
0.005437
30,-0.00000970,-0.00005629,0.00464690,0.00006348,-0.02796985,-
0.057866
74,0.00000394,0.00851494,0.00095716,0.00000994,-0.00060370,0.00014977,
-0.00000075,0.00137458,0.06073405,-0.00001571,0.00653314,0.00008532,-
0
.00002726,0.00526330,0.00000879,-
0.00001501,0.01005314,0.00003696,0.00
000653,0.00697068,-0.00006116,-0.00000287,-
0.04546955,0.00076431,0.000
00754,-0.00275278,-0.00000916,0.00000272,-0.00092804,-
0.00000077,0.000
05954,0.02760244,-0.00146470,0.00003434,-
0.00759769,0.00228805,0.00002
160,-0.00006874,-
0.00218085,0.00002624,0.00179854,0.00056484,0.0000557
9,-0.01298926,0.00482758,0.00073976,-0.34143626,0.00009430,-
0.00000983
,0.00064257,-0.00014511,-0.00000216,-0.00036132,-0.00856728,-
0.0008764
0,0.36149509,0.02018157,0.00020206,-0.06999978,-0.29478057,-
0.00034302
,-0.05408821,-0.12410399,-0.00019810,-0.00384086,0.01885760,-
0.0000890
6,0.04386562,-0.05224269,-0.00006050,0.00942606,0.00203560,-
0.00003103
,0.00218088,-0.02871846,-0.00002186,-0.02142236,-
0.00009874,0.00000698
,0.00035440,0.64064921,0.00009835,0.01047562,0.00004663,-0.00025566,-
0
.04325024,0.00019775,-0.00035324,-0.05753439,0.00023324,-0.00007521,0.
00537434,0.00019580,-0.00001655,-0.00365872,-0.00000616,-0.00001580,0.
00729116,0.00003863,-0.00010589,0.00373599,-0.00006887,0.00000006,-
0.0
0027768,-0.00000300,0.00116436,0.07107306,-0.03599732,0.00009557,-
0.05
048522,-0.11189967,0.00013902,-0.20008352,0.04754327,0.00034392,-
0.179
34690,0.04001518,0.00003739,-0.00930994,-0.01820591,-
0.00005946,0.0011
3384,0.00150481,0.00003937,-0.00563001,0.01593366,-
0.00000296,0.013410
76,-0.00081716,-0.00000990,0.00088387,0.08263078,-
0.00138046,0.8409030
7,-0.00244380,0.00000713,-0.00535837,0.00218058,-
0.00004161,0.01266226
,-0.42843027,-0.00108057,-0.28509297,0.00721112,-0.00003501,-
0.0341029
0,-0.00068310,0.00001858,0.00401921,0.00020529,-0.00000485,-
0.00027388
,-0.00307134,0.00000291,-0.00154668,0.00005573,0.00000546,-0.00015247,
-0.10710292,-0.00034560,-0.02955138,0.53849164,0.00000809,-0.00015604,
-0.00004023,0.00000466,0.00498382,0.00007448,-0.00099243,-
0.07359018,-
0.00081870,-0.00000590,0.01985600,0.00003597,-0.00003866,0.00399621,0.
00001379,0.00000123,-0.00044854,-0.00000273,-0.00001039,-0.00049591,-
0
.00000643,-0.00000117,-0.00213409,-0.00000667,-
0.00042133,0.02025096,-
0.00012826,0.00139708,0.03215330,-0.00634030,-0.00003856,0.01053641,-
0
.00730090,0.00002828,-0.01163029,-0.27659903,-0.00074348,-
0.33349445,-
0.04552272,-0.00005036,-0.04466017,0.01671578,0.00005008,-
0.00785913,-
0.00034042,-0.00000541,0.00043774,-0.00033341,-0.00000157,-0.00021824,
-0.00219673,-0.00000762,-0.00114435,-0.00485054,-
0.00009231,0.03634948
,0.33461860,0.00094006,0.35161292,0.00695175,0.00006927,-0.01488002,0.
00782316,-0.00001371,0.00925148,0.02970240,-0.00011645,0.02732377,-
0.1
4826750,-0.00020971,0.04073148,-
0.04646733,0.00014821,0.00663612,0.000
12833,-0.00001530,0.00021531,-0.00009899,-
0.00001391,0.00011792,0.0006
2262,-0.00001407,-0.00003118,-0.00874706,0.00006228,-0.00502124,-
0.021
37448,-0.00001541,-
0.01079462,0.92427121,0.00001913,0.01018966,0.00001
422,0.00003459,-0.00080684,0.00000902,-0.00025272,0.00029276,-
0.000133
83,-0.00026233,-0.07719087,0.00005056,-0.00011045,-0.00059974,-
0.00003
244,0.00000086,0.00108785,0.00000238,0.00000517,-
0.00161091,0.00000184
,0.00007473,-0.00571207,-0.00000269,-0.00000559,0.00536865,0.00006150,
0.00018710,-0.00174715,0.00001032,-0.00913403,0.20601921,-
0.01092765,-
0.00001239,0.00378855,-0.00641480,-0.00000079,-
0.00759752,0.02946509,0
.00005084,-0.01085285,0.05050591,0.00002447,-0.13684577,0.00117775,-0.
00015406,0.02227092,-0.00159957,0.00000235,0.00093101,0.00007029,-
0.00
000015,-0.00026832,-0.00433871,0.00001033,-
0.00131949,0.00481397,0.000
02366,-0.00527997,-0.00154379,0.00002586,0.00349616,0.12400089,-
0.0068
3277,0.57259790,-0.00525100,-0.00011017,0.00473683,-
0.00432723,0.00001
190,-0.00579414,-0.01166455,0.00002831,-0.01200760,-
0.06401141,0.00092
410,-0.01115651,0.00427784,-0.00003102,0.00858076,-0.00082850,-
0.00000
199,0.00045179,0.00009047,0.00001380,0.00010748,0.00078634,0.00006382,
0.00012495,0.00632660,-
0.00003189,0.00109348,0.00922349,0.00005417,0.0
0760227,-0.63113809,0.00930218,-0.21055947,0.71347063,0.00003476,-
0.00
220453,-0.00000365,-0.00000558,0.00019801,0.00002001,0.00004584,-
0.001
25033,0.00016692,0.00063534,0.02066490,0.00019536,0.00003085,0.0028626
6,-0.00008076,0.00000904,-0.00041528,-
0.00000661,0.00000039,0.00027190
,-0.00000322,-0.00004102,0.00104913,0.00000280,0.00001102,-0.00080421,
-0.00002073,-0.00006871,0.00190700,-0.00009261,0.00936736,-0.07658691,
0.00402983,-0.01181705,0.03124419,0.00041442,-0.00001832,0.00221351,-
0
.00036026,0.00000618,-0.00105116,-0.00797964,-0.00001403,-
0.00602692,0
.00143480,0.00001099,0.02231843,0.00357378,0.00000610,-
0.00331372,0.00
033592,0.00000204,-
0.00017050,0.00007549,0.00000791,0.00008209,0.00111
688,0.00002664,0.00031530,0.00209047,-
0.00002652,0.00081085,0.00882512
,-0.00003038,-0.00254115,-0.21275979,0.00424724,-
0.19841340,0.28373377
,-0.00627935,0.23774036,0.00112460,0.00002385,0.00141477,-
0.00048604,0
.00000435,0.00032049,-0.00941549,-0.00003951,-0.00484642,0.00131661,-
0
.00050189,0.03902606,-0.00604081,-0.00007750,0.00226403,-0.00004339,-
0
.00000356,-0.00006287,-0.00001587,-0.00000812,0.00014139,-
0.00340025,-
0.00008986,0.00401652,0.00037504,0.00001974,0.00276716,0.00398070,-
0.0
0000823,0.00181962,-0.12231988,0.00031404,0.01654409,-
0.01167286,0.001
71859,-0.07558254,0.57985638,-0.00002216,-0.00079001,0.00002572,-
0.000
02079,-0.00006811,-0.00000590,0.00003346,0.00154577,-0.00007400,-
0.000
15072,0.01214981,0.00046555,0.00007557,0.00049731,0.00005444,-
0.000003
98,-0.00004070,0.00000086,-0.00000346,0.00027156,-0.00000187,-
0.000067
47,0.00073418,0.00002340,-0.00002477,-0.00085246,0.00000969,-
0.0000425
0,-0.00012449,0.00005138,0.00085843,-0.06214090,0.00232855,0.00150575,
0.02834769,0.00222857,-0.00438662,0.03332171,0.00322705,-0.00001570,-
0
.00304595,0.00203239,-
0.00000453,0.00209447,0.00316618,0.00002710,0.00
289499,0.01624208,0.00067716,-0.03598485,-0.00503001,0.00010658,-
0.005
50096,0.00041565,-0.00000018,-
0.00016233,0.00010902,0.00000439,0.00014
054,0.00251417,0.00002864,-0.00066103,-0.00045122,-0.00000381,-
0.00203
941,0.00045894,-0.00004070,-0.00192643,-0.01859053,0.00265614,-
0.21076
186,-0.06276903,0.00226853,-0.06095726,-0.12084634,-
0.00503421,0.42482
369,0.00021322,-0.00000700,-
0.00013409,0.00015399,0.00000149,0.0002167
4,0.00022788,-0.00000784,-0.00018813,0.00123860,0.00006110,-
0.00160835
,-0.00030511,0.00000360,-0.00029545,-0.00000600,-
0.00000037,0.00000746
,0.00000741,0.00000109,0.00001263,0.00031920,0.00001057,0.00027840,-0.
00015633,-0.00000216,-0.00001486,-0.00002786,0.00000026,-0.00007245,0.
00796794,-0.00015991,0.00724276,-0.00519356,0.00007772,-0.00464509,-0.
43265272,0.00224806,0.17924199,0.42820870,-0.00000004,0.00007552,-
0.00
000518,0.00001433,0.00008911,0.00000751,-
0.00002428,0.00097955,0.00002
479,0.00012283,0.00333559,0.00016940,-0.00002052,-0.00012594,-
0.000015
16,0.00000066,-0.00002030,-0.00000085,-
0.00000043,0.00001056,0.0000006
8,0.00001381,-0.00035881,-0.00000167,-0.00001196,-
0.00035915,0.0000232
6,-0.00001195,-0.00016809,-0.00002127,-
0.00096384,0.00385461,0.0004961
0,0.00007632,-0.00529774,-0.00016704,0.00303828,-0.01286461,-
0.0006716
9,-0.00222797,0.01080458,-0.00015178,-0.00000942,0.00092337,-
0.0006517
0,0.00000507,-0.00040872,0.00187509,0.00004124,0.00036324,-0.00335006,
0.00016116,-0.00683008,-0.00118764,-0.00002150,0.00000096,-0.00003487,
-
0.00000141,0.00000768,0.00000415,0.00000187,0.00006393,0.00061108,0.0
0000498,0.00049730,0.00032087,-0.00001639,-0.00059678,-0.00043065,-
0.0
0000198,0.00024540,0.05386080,-0.00006113,-0.03073500,-0.00384503,-
0.0
0019342,0.00880765,0.13286081,-0.00006889,-0.10907184,-
0.18006445,0.00
015721,0.13686205,-0.00554168,-0.00001797,-
0.00215410,0.00601256,0.000
08879,-0.03332567,0.00952645,-0.00005330,0.03811681,-0.00591825,-
0.000
00704,0.00104109,-0.00129489,-
0.00000110,0.00006784,0.00020003,0.00000
215,-
0.00128769,0.00041652,0.00000845,0.00000646,0.00000371,0.00000162
,-0.00000744,-0.07247486,-0.00014279,0.01001921,0.00178522,0.00002803,
-0.00640514,0.00094592,-0.00001277,0.00156324,-
0.00008819,0.00000145,-
0.00027332,-0.00060603,0.00000121,0.00027966,0.00000463,-0.00000522,0.
00018336,0.06702886,-0.00000040,0.00540326,-0.00001641,0.00004158,-
0.0
0505905,-0.00002697,0.00005172,0.00326549,0.00009731,-
0.00001601,0.003
52824,0.00000453,-0.00002671,-0.00069256,-0.00000016,-
0.00000353,0.001
80257,0.00000360,0.00000855,-0.00290919,-0.00000988,0.00000051,-
0.0005
7300,-0.00000150,-0.00017720,-0.01683293,0.00085204,0.00001253,-
0.0042
8280,-0.00002693,-0.00000911,-
0.00041733,0.00000815,0.00001177,0.00001
352,-0.00000004,-
0.00000357,0.00001323,0.00000228,0.00000138,0.0000451
2,0.00000263,0.00010849,0.01669543,-0.00382146,-0.00001106,0.00530926,
-0.00048169,0.00001760,-0.01194623,0.00064095,0.00002655,-
0.01161097,0
.00157671,0.00000560,-0.00102872,0.00329997,-
0.00000027,0.00060750,0.0
0030259,0.00000457,-0.00024715,-0.00000532,-
0.00000829,0.00123622,0.00
004749,-0.00000094,-0.00005453,0.00896991,0.00086181,-0.44072012,-
0.00
253104,-0.00001407,0.00079612,-0.00006039,0.00000965,-0.00101037,-
0.00
029957,-0.00000312,0.00018592,0.00016323,-
0.00000329,0.00015823,0.0000
2291,0.00000391,-0.00012915,-0.00782430,-0.00088864,0.45845398||-
0.000
00053,-0.00000274,0.00003417,-0.00015562,0.00000516,-0.00010887,-
0.000
40913,-0.00009379,0.00027682,-0.00011647,0.00003767,-
0.00014806,0.0001
1426,-0.00000144,0.00007458,-0.00004803,-0.00000173,-0.00004146,-
0.000
03102,-0.00000077,0.00007816,0.00000188,-0.00000087,-
0.00007800,0.0003
8301,0.00003310,-
0.00010769,0.00018638,0.00003469,0.00000433,0.0001721
6,-0.00002616,0.00013126,-0.00003685,0.00000526,0.00002626,-
0.00007401
,0.00001774,-0.00014271,0.00000555,-
0.00000293,0.00000707,0.00000842,-
0.00000320,-0.00000587|||@
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.

Job cpu time: 0 days 1 hours 29 minutes 32.0 seconds.
File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk=
11 Scr= 1
Normal termination of Gaussian 03 at Wed Sep 22 14:58:02 2010.

Output

Hochgeladen von

Dokumentinformationen

Originalbeschreibung:

Copyright

Verfügbare Formate

Dieses Dokument teilen

Dokument teilen oder einbetten

Freigabeoptionen

Stufen Sie dieses Dokument als nützlich ein?

Sind diese Inhalte unangemessen?

Copyright:

Verfügbare Formate

Output

Hochgeladen von

Copyright:

Verfügbare Formate

Entering Link 1 = c:\software\g03\l1.exe PID= 3208.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.

This is the Gaussian(R) 03 program. It is based on the

This software contains proprietary and confidential information,

This software is provided under written license and may be

The following legend is applicable only to US Government

RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject

The following legend is applicable only to US Government

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject

Cite this work as:

Population analysis using the SCF density.

Trust test=-6.02D-01 RLast= 6.02D-02 DXMaxT set to 2.12D-01

Population analysis using the SCF density.

**** Warning!!: The largest alpha MO coefficient is 0.14504917D+03

Symmetrizing basis deriv contribution to polar:

Population analysis using the SCF density.

Zero-point correction= 0.107944

THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.

Das könnte Ihnen auch gefallen