Methoxy 5

Entering Gaussian System, Link 0=g09
Initial command:
/afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l1.exe
"/scratch/fkralik/job_6167429.meta-pbs.metacentrum.cz/Gau-19357.inp"
-scrdir="/scratch/fkralik/job_6167429.meta-pbs.metacentrum.cz/"
Entering Link 1 = /afs/ics.muni.cz/software/g09-D01/em64t.sse4.2/g09/l1.exe PID=
19358.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian 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 FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is

subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:

Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
17-Feb-2021
******************************************
%NProcShared=8
Will use up to 8 processors via shared memory.
%mem=26214MB
%rwf=/scratch/fkralik/job_6167429.meta-pbs.metacentrum.cz/,9728MB
%chk=methoxy5.chk
----------------------------------------------------------------------
# opt=tight freq=VCD B3LYP/6-31+G(d,p) SCRF=(CPCM, solvent=chloroform)
Integral=UltraFine
----------------------------------------------------------------------
1/7=10,14=-1,18=20,19=15,26=4,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5,53=7/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/7=10,14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=7/2;
7//1,2,3,16;
1/7=10,14=-1,18=20,19=15,26=4/3(-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 0.17383 -1.49293 -0.83763
C -0.50053 -2.78613 -1.37089
C -0.04034 -3.09567 -2.8177
C 1.4994 -3.23633 -2.88277
C 2.15978 -2.01266 -2.29185
C 1.74045 -1.51644 -0.91018
O 3.21477 -1.62659 -2.8
N 2.27123 -2.43039 0.15236
C 3.7363 -2.66287 0.12536
C 2.18032 -0.06772 -0.6531
C 2.19921 0.92238 -1.75379
C 2.54946 2.19938 -1.52438
C 2.91235 2.63535 -0.17194
C 2.87331 1.75991 0.85118
C 2.47563 0.36513 0.59217
H -0.13688 -1.33743 0.19897
H -0.2024 -0.6539 -1.43065
H -1.58429 -2.64794 -1.36554
H -0.26165 -3.62943 -0.72056
H -0.36058 -2.28965 -3.48219
H -0.50222 -4.02678 -3.15262
H 1.80624 -3.35601 -3.9238
H 1.81072 -4.1213 -2.32425
H 1.82614 -3.34674 0.07154
H 4.02035 -3.21668 1.0221
H 4.0182 -3.2514 -0.74877
H 4.28136 -1.71897 0.11452
H 1.91971 0.63911 -2.72674
H 2.55248 2.89288 -2.31427
H 3.19184 3.63593 -0.01681
O 3.1867 2.08791 2.13503
H 2.42415 -0.29584 1.40839
C 3.58981 3.33876 2.60388
H 2.81045 4.07916 2.41911
H 4.51348 3.64567 2.11158
H 3.76692 3.27245 3.67807
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5529 estimate D2E/DX2 !
! R2 R(1,6) 1.5685 estimate D2E/DX2 !
! R3 R(1,16) 1.0933 estimate D2E/DX2 !
! R4 R(1,17) 1.0942 estimate D2E/DX2 !
! R5 R(2,3) 1.5495 estimate D2E/DX2 !
! R6 R(2,18) 1.0926 estimate D2E/DX2 !
! R7 R(2,19) 1.0914 estimate D2E/DX2 !
! R8 R(3,4) 1.5475 estimate D2E/DX2 !
! R9 R(3,20) 1.0926 estimate D2E/DX2 !
! R10 R(3,21) 1.092 estimate D2E/DX2 !
! R11 R(4,5) 1.5108 estimate D2E/DX2 !
! R12 R(4,22) 1.0919 estimate D2E/DX2 !
! R13 R(4,23) 1.0918 estimate D2E/DX2 !
! R14 R(5,6) 1.5268 estimate D2E/DX2 !
! R15 R(5,7) 1.233 estimate D2E/DX2 !
! R16 R(6,8) 1.4987 estimate D2E/DX2 !
! R17 R(6,10) 1.5357 estimate D2E/DX2 !
! R18 R(8,9) 1.4836 estimate D2E/DX2 !
! R19 R(8,24) 1.0219 estimate D2E/DX2 !
! R20 R(9,25) 1.0916 estimate D2E/DX2 !
! R21 R(9,26) 1.0908 estimate D2E/DX2 !
! R22 R(9,27) 1.09 estimate D2E/DX2 !
! R23 R(10,11) 1.4806 estimate D2E/DX2 !
! R24 R(10,15) 1.351 estimate D2E/DX2 !
! R25 R(11,12) 1.3439 estimate D2E/DX2 !
! R26 R(11,28) 1.0512 estimate D2E/DX2 !
! R27 R(12,13) 1.4666 estimate D2E/DX2 !
! R28 R(12,29) 1.0511 estimate D2E/DX2 !
! R29 R(13,14) 1.3471 estimate D2E/DX2 !
! R30 R(13,30) 1.0504 estimate D2E/DX2 !
! R31 R(14,15) 1.4733 estimate D2E/DX2 !
! R32 R(14,31) 1.3616 estimate D2E/DX2 !
! R33 R(15,32) 1.0516 estimate D2E/DX2 !
! R34 R(31,33) 1.3953 estimate D2E/DX2 !
! R35 R(33,34) 1.0907 estimate D2E/DX2 !
! R36 R(33,35) 1.0907 estimate D2E/DX2 !
! R37 R(33,36) 1.0907 estimate D2E/DX2 !
! A1 A(2,1,6) 113.915 estimate D2E/DX2 !
! A2 A(2,1,16) 108.7005 estimate D2E/DX2 !
! A3 A(2,1,17) 107.6464 estimate D2E/DX2 !
! A4 A(6,1,16) 109.2599 estimate D2E/DX2 !
! A5 A(6,1,17) 109.2609 estimate D2E/DX2 !
! A6 A(16,1,17) 107.8846 estimate D2E/DX2 !
! A7 A(1,2,3) 110.9796 estimate D2E/DX2 !
! A8 A(1,2,18) 108.8903 estimate D2E/DX2 !
! A9 A(1,2,19) 110.1083 estimate D2E/DX2 !
! A10 A(3,2,18) 108.9322 estimate D2E/DX2 !
! A11 A(3,2,19) 109.6953 estimate D2E/DX2 !
! A12 A(18,2,19) 108.1754 estimate D2E/DX2 !
! A13 A(2,3,4) 110.6663 estimate D2E/DX2 !
! A14 A(2,3,20) 109.4788 estimate D2E/DX2 !
! A15 A(2,3,21) 109.3358 estimate D2E/DX2 !
! A16 A(4,3,20) 109.4574 estimate D2E/DX2 !
! A17 A(4,3,21) 109.2958 estimate D2E/DX2 !
! A18 A(20,3,21) 108.5729 estimate D2E/DX2 !
! A19 A(3,4,5) 110.1719 estimate D2E/DX2 !
! A20 A(3,4,22) 109.2484 estimate D2E/DX2 !
! A21 A(3,4,23) 109.6257 estimate D2E/DX2 !
! A22 A(5,4,22) 109.8064 estimate D2E/DX2 !
! A23 A(5,4,23) 109.3766 estimate D2E/DX2 !
! A24 A(22,4,23) 108.5871 estimate D2E/DX2 !
! A25 A(4,5,6) 119.81 estimate D2E/DX2 !
! A26 A(4,5,7) 117.8007 estimate D2E/DX2 !
! A27 A(6,5,7) 120.4107 estimate D2E/DX2 !
! A28 A(1,6,5) 108.7266 estimate D2E/DX2 !
! A29 A(1,6,8) 109.2748 estimate D2E/DX2 !
! A30 A(1,6,10) 105.3199 estimate D2E/DX2 !
! A31 A(5,6,8) 110.2504 estimate D2E/DX2 !
! A32 A(5,6,10) 112.2977 estimate D2E/DX2 !
! A33 A(8,6,10) 110.8041 estimate D2E/DX2 !
! A34 A(6,8,9) 115.6195 estimate D2E/DX2 !
! A35 A(6,8,24) 109.6643 estimate D2E/DX2 !
! A36 A(9,8,24) 106.7468 estimate D2E/DX2 !
! A37 A(8,9,25) 108.7541 estimate D2E/DX2 !
! A38 A(8,9,26) 110.7512 estimate D2E/DX2 !
! A39 A(8,9,27) 110.9937 estimate D2E/DX2 !
! A40 A(25,9,26) 108.5023 estimate D2E/DX2 !
! A41 A(25,9,27) 108.5047 estimate D2E/DX2 !
! A42 A(26,9,27) 109.2692 estimate D2E/DX2 !
! A43 A(6,10,11) 120.6673 estimate D2E/DX2 !
! A44 A(6,10,15) 121.2749 estimate D2E/DX2 !
! A45 A(11,10,15) 117.9163 estimate D2E/DX2 !
! A46 A(10,11,12) 120.7876 estimate D2E/DX2 !
! A47 A(10,11,28) 120.2971 estimate D2E/DX2 !
! A48 A(12,11,28) 118.905 estimate D2E/DX2 !
! A49 A(11,12,13) 120.2904 estimate D2E/DX2 !
! A50 A(11,12,29) 119.9607 estimate D2E/DX2 !
! A51 A(13,12,29) 119.7447 estimate D2E/DX2 !
! A52 A(12,13,14) 120.0018 estimate D2E/DX2 !
! A53 A(12,13,30) 119.0255 estimate D2E/DX2 !
! A54 A(14,13,30) 120.9703 estimate D2E/DX2 !
! A55 A(13,14,15) 119.3096 estimate D2E/DX2 !
! A56 A(13,14,31) 123.5654 estimate D2E/DX2 !
! A57 A(15,14,31) 117.1249 estimate D2E/DX2 !
! A58 A(10,15,14) 121.6246 estimate D2E/DX2 !
! A59 A(10,15,32) 120.2229 estimate D2E/DX2 !
! A60 A(14,15,32) 118.1524 estimate D2E/DX2 !
! A61 A(14,31,33) 126.8164 estimate D2E/DX2 !
! A62 A(31,33,34) 110.1925 estimate D2E/DX2 !
! A63 A(31,33,35) 110.1956 estimate D2E/DX2 !
! A64 A(31,33,36) 108.865 estimate D2E/DX2 !
! A65 A(34,33,35) 109.7324 estimate D2E/DX2 !
! A66 A(34,33,36) 108.9121 estimate D2E/DX2 !
! A67 A(35,33,36) 108.911 estimate D2E/DX2 !
! D1 D(6,1,2,3) -55.1312 estimate D2E/DX2 !
! D2 D(6,1,2,18) -175.0307 estimate D2E/DX2 !
! D3 D(6,1,2,19) 66.5211 estimate D2E/DX2 !
! D4 D(16,1,2,3) -177.2074 estimate D2E/DX2 !
! D5 D(16,1,2,18) 62.8931 estimate D2E/DX2 !
! D6 D(16,1,2,19) -55.5551 estimate D2E/DX2 !
! D7 D(17,1,2,3) 66.1833 estimate D2E/DX2 !
! D8 D(17,1,2,18) -53.7162 estimate D2E/DX2 !
! D9 D(17,1,2,19) -172.1643 estimate D2E/DX2 !
! D10 D(2,1,6,5) 46.8326 estimate D2E/DX2 !
! D11 D(2,1,6,8) -73.5467 estimate D2E/DX2 !
! D12 D(2,1,6,10) 167.3802 estimate D2E/DX2 !
! D13 D(16,1,6,5) 168.5999 estimate D2E/DX2 !
! D14 D(16,1,6,8) 48.2206 estimate D2E/DX2 !
! D15 D(16,1,6,10) -70.8525 estimate D2E/DX2 !
! D16 D(17,1,6,5) -73.5804 estimate D2E/DX2 !
! D17 D(17,1,6,8) 166.0403 estimate D2E/DX2 !
! D18 D(17,1,6,10) 46.9672 estimate D2E/DX2 !
! D19 D(1,2,3,4) 57.5847 estimate D2E/DX2 !
! D20 D(1,2,3,20) -63.1487 estimate D2E/DX2 !
! D21 D(1,2,3,21) 178.025 estimate D2E/DX2 !
! D22 D(18,2,3,4) 177.4592 estimate D2E/DX2 !
! D23 D(18,2,3,20) 56.7258 estimate D2E/DX2 !
! D24 D(18,2,3,21) -62.1005 estimate D2E/DX2 !
! D25 D(19,2,3,4) -64.3091 estimate D2E/DX2 !
! D26 D(19,2,3,20) 174.9575 estimate D2E/DX2 !
! D27 D(19,2,3,21) 56.1312 estimate D2E/DX2 !
! D28 D(2,3,4,5) -53.7848 estimate D2E/DX2 !
! D29 D(2,3,4,22) -174.4913 estimate D2E/DX2 !
! D30 D(2,3,4,23) 66.63 estimate D2E/DX2 !
! D31 D(20,3,4,5) 66.9613 estimate D2E/DX2 !
! D32 D(20,3,4,22) -53.7452 estimate D2E/DX2 !
! D33 D(20,3,4,23) -172.6239 estimate D2E/DX2 !
! D34 D(21,3,4,5) -174.249 estimate D2E/DX2 !
! D35 D(21,3,4,22) 65.0445 estimate D2E/DX2 !
! D36 D(21,3,4,23) -53.8342 estimate D2E/DX2 !
! D37 D(3,4,5,6) 51.0242 estimate D2E/DX2 !
! D38 D(3,4,5,7) -144.9057 estimate D2E/DX2 !
! D39 D(22,4,5,6) 171.3953 estimate D2E/DX2 !
! D40 D(22,4,5,7) -24.5346 estimate D2E/DX2 !
! D41 D(23,4,5,6) -69.5404 estimate D2E/DX2 !
! D42 D(23,4,5,7) 94.5297 estimate D2E/DX2 !
! D43 D(4,5,6,1) -46.4713 estimate D2E/DX2 !
! D44 D(4,5,6,8) 73.3028 estimate D2E/DX2 !
! D45 D(4,5,6,10) -162.6096 estimate D2E/DX2 !
! D46 D(7,5,6,1) 149.8791 estimate D2E/DX2 !
! D47 D(7,5,6,8) -90.3468 estimate D2E/DX2 !
! D48 D(7,5,6,10) 33.7408 estimate D2E/DX2 !
! D49 D(1,6,8,9) 174.1894 estimate D2E/DX2 !
! D50 D(1,6,8,24) 53.478 estimate D2E/DX2 !
! D51 D(5,6,8,9) 54.7475 estimate D2E/DX2 !
! D52 D(5,6,8,24) -65.9638 estimate D2E/DX2 !
! D53 D(10,6,8,9) -70.1979 estimate D2E/DX2 !
! D54 D(10,6,8,24) 169.0908 estimate D2E/DX2 !
! D55 D(1,6,10,11) -83.2397 estimate D2E/DX2 !
! D56 D(1,6,10,15) 92.3449 estimate D2E/DX2 !
! D57 D(5,6,10,11) 34.9326 estimate D2E/DX2 !
! D58 D(5,6,10,15) -149.4829 estimate D2E/DX2 !
! D59 D(8,6,10,11) 158.712 estimate D2E/DX2 !
! D60 D(8,6,10,15) -25.7034 estimate D2E/DX2 !
! D61 D(6,8,9,25) 171.7539 estimate D2E/DX2 !
! D62 D(6,8,9,26) -69.1004 estimate D2E/DX2 !
! D63 D(6,8,9,27) 52.4593 estimate D2E/DX2 !
! D64 D(24,8,9,25) -65.9683 estimate D2E/DX2 !
! D65 D(24,8,9,26) 53.1773 estimate D2E/DX2 !
! D66 D(24,8,9,27) 174.737 estimate D2E/DX2 !
! D67 D(6,10,11,12) 178.2119 estimate D2E/DX2 !
! D68 D(6,10,11,28) -0.6068 estimate D2E/DX2 !
! D69 D(15,10,11,12) 2.4823 estimate D2E/DX2 !
! D70 D(15,10,11,28) -176.3363 estimate D2E/DX2 !
! D71 D(6,10,15,14) -178.8041 estimate D2E/DX2 !
! D72 D(6,10,15,32) 1.1003 estimate D2E/DX2 !
! D73 D(11,10,15,14) -3.1019 estimate D2E/DX2 !
! D74 D(11,10,15,32) 176.8024 estimate D2E/DX2 !
! D75 D(10,11,12,13) -0.3662 estimate D2E/DX2 !
! D76 D(10,11,12,29) -179.6114 estimate D2E/DX2 !
! D77 D(28,11,12,13) 178.4687 estimate D2E/DX2 !
! D78 D(28,11,12,29) -0.7766 estimate D2E/DX2 !
! D79 D(11,12,13,14) -1.1435 estimate D2E/DX2 !
! D80 D(11,12,13,30) 179.4182 estimate D2E/DX2 !
! D81 D(29,12,13,14) 178.1034 estimate D2E/DX2 !
! D82 D(29,12,13,30) -1.335 estimate D2E/DX2 !
! D83 D(12,13,14,15) 0.5515 estimate D2E/DX2 !
! D84 D(12,13,14,31) -179.5786 estimate D2E/DX2 !
! D85 D(30,13,14,15) 179.9788 estimate D2E/DX2 !
! D86 D(30,13,14,31) -0.1513 estimate D2E/DX2 !
! D87 D(13,14,15,10) 1.6646 estimate D2E/DX2 !
! D88 D(13,14,15,32) -178.2417 estimate D2E/DX2 !
! D89 D(31,14,15,10) -178.2136 estimate D2E/DX2 !
! D90 D(31,14,15,32) 1.8801 estimate D2E/DX2 !
! D91 D(13,14,31,33) -0.065 estimate D2E/DX2 !
! D92 D(15,14,31,33) 179.8076 estimate D2E/DX2 !
! D93 D(14,31,33,34) 60.7173 estimate D2E/DX2 !
! D94 D(14,31,33,35) -60.5202 estimate D2E/DX2 !
! D95 D(14,31,33,36) -179.9017 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 209 maximum allowed number of steps= 216.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.173834 -1.492930 -0.837628
2 6 0 -0.500529 -2.786127 -1.370887
3 6 0 -0.040341 -3.095672 -2.817696
4 6 0 1.499395 -3.236326 -2.882767
5 6 0 2.159780 -2.012655 -2.291846
6 6 0 1.740451 -1.516441 -0.910177
7 8 0 3.214769 -1.626590 -2.800001
8 7 0 2.271235 -2.430390 0.152357
9 6 0 3.736302 -2.662872 0.125357
10 6 0 2.180322 -0.067716 -0.653103
11 6 0 2.199211 0.922382 -1.753788
12 6 0 2.549457 2.199377 -1.524383
13 6 0 2.912353 2.635349 -0.171938
14 6 0 2.873311 1.759908 0.851180
15 6 0 2.475633 0.365132 0.592165
16 1 0 -0.136877 -1.337432 0.198970
17 1 0 -0.202398 -0.653900 -1.430654
18 1 0 -1.584292 -2.647940 -1.365537
19 1 0 -0.261649 -3.629431 -0.720562
20 1 0 -0.360585 -2.289653 -3.482192
21 1 0 -0.502222 -4.026783 -3.152619
22 1 0 1.806243 -3.356010 -3.923796
23 1 0 1.810718 -4.121298 -2.324251
24 1 0 1.826142 -3.346739 0.071536
25 1 0 4.020347 -3.216679 1.022103
26 1 0 4.018199 -3.251395 -0.748770
27 1 0 4.281356 -1.718966 0.114524
28 1 0 1.919709 0.639113 -2.726738
29 1 0 2.552483 2.892884 -2.314271
30 1 0 3.191839 3.635928 -0.016813
31 8 0 3.186704 2.087908 2.135026
32 1 0 2.424154 -0.295845 1.408392
33 6 0 3.589806 3.338761 2.603878
34 1 0 2.810450 4.079155 2.419114
35 1 0 4.513481 3.645668 2.111583
36 1 0 3.766917 3.272455 3.678069
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552897 0.000000
3 C 2.556428 1.549467 0.000000
4 C 2.996520 2.547186 1.547515 0.000000
5 C 2.515720 2.919532 2.507982 1.510850 0.000000
6 C 1.568472 2.616553 3.050216 2.628160 1.526786
7 O 3.621610 4.146123 3.571310 2.353850 1.232992
8 N 2.501598 3.182687 3.821936 3.233767 2.482147
9 C 3.871341 4.494961 4.807484 3.792283 2.958221
10 C 2.468052 3.884834 4.334204 3.933847 2.543362
11 C 3.282565 4.603070 4.721467 4.365683 2.984209
12 C 4.443911 5.846471 6.034671 5.700413 4.299077
13 C 4.998531 6.517487 6.968718 6.619789 5.163750
14 C 4.551945 6.081678 6.747346 6.386890 4.961851
15 C 3.285572 4.758314 5.471238 5.098892 3.751154
16 H 1.093278 2.166890 3.492993 3.972441 3.454667
17 H 1.094167 2.153798 2.812899 3.416673 2.857928
18 H 2.168811 1.092550 2.166337 3.486733 3.908927
19 H 2.183572 1.091397 2.175281 2.816192 3.308507
20 H 2.813199 2.173403 1.092601 2.171411 2.801052
21 H 3.498092 2.171129 1.092005 2.168897 3.447303
22 H 3.957304 3.487593 2.168203 1.091889 2.143094
23 H 3.434786 2.834334 2.172974 1.091805 2.137585
24 H 2.644487 2.794328 3.448834 2.974367 2.734350
25 H 4.607122 5.133234 5.589981 4.647967 3.986683
26 H 4.228385 4.585020 4.558119 3.301294 2.714642
27 H 4.222490 5.119736 5.400953 4.361816 3.221483
28 H 3.341021 4.407738 4.218849 3.901287 2.697896
29 H 5.203250 6.516289 6.545149 6.244950 4.921284
30 H 6.007269 7.530597 7.975360 7.635832 6.176359
31 O 5.544047 7.045802 7.862110 7.508177 6.120979
32 H 3.397287 4.741273 5.636718 5.283527 4.087676
33 C 6.845295 8.369220 9.163698 8.815036 7.392614
34 H 6.971818 8.512273 9.328951 9.129352 7.728303
35 H 7.344084 8.867687 9.512137 9.021646 7.546305
36 H 7.484027 8.967133 9.861197 9.515800 8.133582
6 7 8 9 10
6 C 0.000000
7 O 2.399413 0.000000
8 N 1.498670 3.201994 0.000000
9 C 2.523897 3.146998 1.483644 0.000000
10 C 1.535701 2.847691 2.497851 3.124406 0.000000
11 C 2.621068 2.936525 3.857416 4.329882 1.480594
12 C 3.852148 4.087526 4.931897 5.269887 2.456644
13 C 4.376724 5.016203 5.116435 5.370142 2.841469
14 C 3.888472 4.991601 4.290623 4.564269 2.466436
15 C 2.517507 4.002508 2.837280 3.313006 1.351021
16 H 2.187832 4.506769 2.644945 4.094353 2.776260
17 H 2.188501 3.807659 3.432302 4.687269 2.574015
18 H 3.541406 5.111930 4.149267 5.525550 4.619247
19 H 2.917034 4.518951 2.935165 4.199218 4.318980
20 H 3.409908 3.699756 4.489569 5.471579 4.404198
21 H 4.044743 4.438613 4.600370 5.529057 5.396095
22 H 3.531323 2.497550 4.205712 4.538855 4.652983
23 H 2.964764 2.901942 3.033947 3.440270 4.400099
24 H 2.078724 3.623937 1.021927 2.029601 3.376765
25 H 3.438378 4.217324 2.105731 1.091576 4.013474
26 H 2.867796 2.737342 2.130249 1.090836 3.677330
27 H 2.747221 3.104931 2.132637 1.090027 2.780328
28 H 2.824614 2.610739 4.223104 4.726263 2.206239
29 H 4.698194 4.593496 5.873721 6.182203 3.415133
30 H 5.426927 5.953214 6.138106 6.323886 3.891659
31 O 4.935204 6.176793 5.018374 5.187556 3.665130
32 H 2.707964 4.484030 2.481389 2.995118 2.088362
33 C 6.272295 7.348284 6.405598 6.494931 4.919213
34 H 6.598467 7.743266 6.913980 7.181466 5.199242
35 H 6.593034 7.321681 6.766440 6.659338 5.184239
36 H 6.934846 8.140694 6.869509 6.917428 5.695004
11 12 13 14 15
11 C 0.000000
12 C 1.343880 0.000000
13 C 2.438252 1.466585 0.000000
14 C 2.818105 2.437481 1.347105 0.000000
15 C 2.427021 2.801728 2.434843 1.473308 0.000000
16 H 3.791745 4.763964 5.021789 4.368080 3.143014
17 H 2.890814 3.965183 4.701616 4.526944 3.507431
18 H 5.216592 6.372566 7.039718 6.649299 5.421641
19 H 5.276589 6.521001 7.044342 6.429878 5.017221
20 H 4.456131 5.696731 6.776839 6.755378 5.629600
21 H 5.809364 7.122427 8.057778 7.804513 6.494609
22 H 4.813315 6.096874 7.155159 7.078958 5.889727
23 H 5.090684 6.413771 7.176234 6.767647 5.392184
24 H 4.657938 5.816317 6.084777 5.270887 3.804061
25 H 5.306028 6.162935 6.074506 5.109924 3.924329
26 H 4.662531 5.698218 6.017423 5.383657 4.154141
27 H 3.847419 4.586818 4.573433 3.824633 2.798614
28 H 1.051187 2.068009 3.390767 3.868725 3.376275
29 H 2.078899 1.051135 2.187560 3.377372 3.852636
30 H 3.371309 2.179243 1.050397 2.091488 3.403220
31 O 4.178094 3.716152 2.386848 1.361639 2.419504
32 H 3.396183 3.852662 3.365662 2.176774 1.051555
33 C 5.173190 4.407160 2.942599 2.465379 3.759101
34 H 5.268011 4.376397 2.967914 2.800228 4.152567
35 H 5.264335 4.378287 2.966281 2.799083 4.150105
36 H 6.122550 5.449698 3.994839 3.328308 4.432013
16 17 18 19 20
16 H 0.000000
17 H 1.768384 0.000000
18 H 2.502024 2.426946 0.000000
19 H 2.472725 3.059661 1.768813 0.000000
20 H 3.808901 2.628596 2.471044 3.071057 0.000000
21 H 4.312683 3.798868 2.503147 2.476018 1.773781
22 H 4.984734 4.189486 4.306017 3.822518 2.455051
23 H 4.231983 4.107797 3.823089 2.666169 3.067622
24 H 2.811938 3.690925 3.766239 2.250824 4.304438
25 H 4.635906 5.515018 6.118518 4.641416 6.351426
26 H 4.671843 5.002538 5.668551 4.296604 5.250742
27 H 4.435480 4.860657 6.120408 4.998614 5.899971
28 H 4.086079 2.802687 4.993557 5.196493 3.787892
29 H 5.607549 4.577098 6.979522 7.280099 6.058770
30 H 5.988424 5.649992 8.007339 8.075103 7.729235
31 O 5.150481 5.631838 7.579222 7.261783 7.956094
32 H 3.017695 3.884219 5.412455 4.781086 5.970582
33 C 6.445039 6.826390 8.852578 8.627938 9.182858
34 H 6.554021 6.804394 8.882069 8.872297 9.243516
35 H 7.079209 7.298852 9.427762 9.151502 9.501309
36 H 6.970997 7.567746 9.440576 9.122134 9.962061
21 22 23 24 25
21 H 0.000000
22 H 2.524611 0.000000
23 H 2.458621 1.773198 0.000000
24 H 4.034714 3.995392 2.517931 0.000000
25 H 6.207915 5.420663 4.110825 2.394792 0.000000
26 H 5.178216 3.870980 2.848130 2.342457 1.771215
27 H 6.235612 5.011399 4.221714 2.946111 1.770585
28 H 5.274250 4.172150 4.778639 4.870946 5.773528
29 H 7.610246 6.495854 7.053302 6.719564 7.114266
30 H 9.066229 8.128443 8.210135 7.115516 6.980257
31 O 8.885765 8.261431 7.767414 5.970302 5.483813
32 H 6.579240 6.178888 5.379872 3.384192 3.350869
33 C 10.204567 9.519012 9.116144 7.363367 6.757305
34 H 10.379029 9.824592 9.526091 7.850088 7.526266
35 H 10.570506 9.632156 9.343838 7.763848 6.965770
36 H 10.870268 10.274685 9.722250 7.783792 7.016213
26 27 28 29 30
26 H 0.000000
27 H 1.778445 0.000000
28 H 4.842734 4.382999 0.000000
29 H 6.507786 5.491558 2.376976 0.000000
30 H 6.975231 5.466186 4.235907 2.497840 0.000000
31 O 6.125016 4.446682 5.228865 4.565793 2.650812
32 H 3.991191 2.673681 4.269416 4.903333 4.251986
33 C 7.406344 5.679413 6.204256 5.046091 2.667341
34 H 8.076578 6.410375 6.253567 4.886586 2.505124
35 H 7.483074 5.728999 6.259103 4.899018 2.505374
36 H 7.888008 6.154493 7.167163 6.125934 3.756991
31 32 33 34 35
31 O 0.000000
32 H 2.606100 0.000000
33 C 1.395330 3.999786 0.000000
34 H 2.046299 4.506818 1.090741 0.000000
35 H 2.046339 4.516114 1.090744 1.784041 0.000000
36 H 2.029971 4.437027 1.090711 1.774982 1.774972
36
36 H 0.000000
Stoichiometry C14H19NO2
Framework group C1[X(C14H19NO2)]
Deg. of freedom 102
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.518813 -0.073384 1.591996
2 6 0 3.040090 0.105202 1.847556
3 6 0 3.873733 -0.694995 0.815291
4 6 0 3.524319 -0.256062 -0.626947
5 6 0 2.033868 -0.353297 -0.854473
6 6 0 1.070891 0.297793 0.135391
7 8 0 1.643924 -0.691015 -1.974366
8 7 0 1.091947 1.787804 -0.024097
9 6 0 0.820637 2.290312 -1.393431
10 6 0 -0.359245 -0.245107 -0.000076
11 6 0 -0.598500 -1.664380 -0.347322
12 6 0 -1.848484 -2.150658 -0.431514
13 6 0 -2.999884 -1.280272 -0.171558
14 6 0 -2.806470 0.006836 0.175769
15 6 0 -1.432047 0.527531 0.278104
16 1 0 0.968419 0.544055 2.306903
17 1 0 1.269772 -1.120181 1.790483
18 1 0 3.275222 -0.257741 2.850877
19 1 0 3.307623 1.162066 1.796458
20 1 0 3.669353 -1.762103 0.930561
21 1 0 4.936583 -0.522764 0.997397
22 1 0 4.049567 -0.899035 -1.336117
23 1 0 3.848464 0.774414 -0.785339
24 1 0 2.008676 2.149656 0.246100
25 1 0 0.717161 3.376280 -1.354654
26 1 0 1.644084 2.044812 -2.065434
27 1 0 -0.103752 1.868585 -1.788161
28 1 0 0.211460 -2.313315 -0.514177
29 1 0 -2.003190 -3.161905 -0.673032
30 1 0 -3.968430 -1.678750 -0.251979
31 8 0 -3.820826 0.875553 0.441240
32 1 0 -1.301141 1.526918 0.577868
33 6 0 -5.188383 0.601351 0.401901
34 1 0 -5.436128 -0.181871 1.119468
35 1 0 -5.480878 0.287861 -0.601041
36 1 0 -5.737298 1.506871 0.663390
---------------------------------------------------------------------
Rotational constants (GHZ): 0.9457508 0.2701030 0.2585252
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 418 symmetry adapted cartesian basis functions of A symmetry.
There are 418 symmetry adapted basis functions of A symmetry.
418 basis functions, 677 primitive gaussians, 418 cartesian basis functions
63 alpha electrons 63 beta electrons
nuclear repulsion energy 1243.2597330495 Hartrees.
NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 36.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 418 RedAO= T EigKep= 1.24D-06 NBF= 418
NBsUse= 417 1.00D-06 EigRej= 5.41D-07 NBFU= 417
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
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.
Inv3: Mode=1 IEnd= 17758467.
Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2432.
Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2423 1104.
Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2432.
Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2433 1108.
Error on total polarization charges = 0.01556
SCF Done: E(RB3LYP) = -750.146827621 A.U. after 15 cycles
NFock= 15 Conv=0.84D-08 -V/T= 2.0094
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
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)
(A) (A) (A) (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) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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 -- -19.18436 -19.15530 -14.34929 -10.28333 -10.25722
Alpha occ. eigenvalues -- -0.25259 -0.23668 -0.22454
Alpha virt. eigenvalues -- -0.04683 -0.01418 -0.00145 0.00300 0.01031
Alpha virt. eigenvalues -- 0.01606 0.02065 0.02376 0.02831 0.03782
Alpha virt. eigenvalues -- 4.76338 4.81759 4.88282 4.95777
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 9.808101 -1.199936 -0.181969 0.485928 -1.499789 -1.088817
2 C -1.199936 6.310190 0.115258 -0.269147 0.847087 -0.259872
3 C -0.181969 0.115258 5.572742 0.080419 -0.627358 0.784937
4 C 0.485928 -0.269147 0.080419 6.997845 -0.490188 -1.130090
5 C -1.499789 0.847087 -0.627358 -0.490188 10.949116 -4.113038
6 C -1.088817 -0.259872 0.784937 -1.130090 -4.113038 15.401104
7 O 0.044769 -0.021140 0.033225 -0.129877 0.534155 0.077066
8 N 0.011447 0.131905 -0.166450 0.177524 0.553616 -1.663276
9 C -0.126658 0.024930 -0.014721 0.048051 -0.034820 -0.292579
10 C -0.781077 -0.056151 -0.011848 -0.317400 -0.095695 0.839707
11 C 1.215706 -0.378724 0.286044 -0.261063 -1.841650 5.724650
12 C 0.032725 0.008205 0.024578 0.023608 -0.950624 1.227916
13 C 0.023912 -0.017763 -0.002709 0.019978 0.227894 -0.443890
14 C 0.009730 0.035707 -0.016588 0.033830 -0.397190 -0.479002
15 C -0.736042 0.334434 -0.300313 0.329325 2.885397 -8.812966
16 H 0.404421 -0.000782 0.010891 0.004398 0.002003 -0.109316
17 H 0.396630 -0.013441 -0.011539 -0.024291 0.035478 -0.078698
18 H -0.131555 0.462816 -0.059639 0.025787 0.035693 -0.005100
19 H -0.111538 0.427193 -0.044593 -0.030729 0.023103 0.039663
20 H -0.002726 -0.050261 0.422928 -0.091803 0.064782 -0.043232
21 H 0.046651 -0.044723 0.377133 -0.040811 0.028182 -0.041937
22 H 0.002519 0.027282 -0.037323 0.410133 -0.081433 0.017661
23 H -0.016005 0.001805 -0.029717 0.395237 -0.042982 -0.010237
24 H -0.049461 -0.038476 0.026366 -0.030622 -0.013380 0.177816
25 H 0.001235 0.000575 -0.000402 -0.006238 0.005486 -0.046609
26 H 0.015543 -0.000437 0.003146 0.021410 -0.095556 0.101884
27 H -0.011445 -0.003447 0.000973 -0.008125 -0.018270 0.001441
28 H 0.002148 -0.003759 0.004038 0.003249 -0.016368 -0.011988
29 H -0.002605 0.000103 -0.000017 0.000056 0.000345 -0.005324
30 H 0.000016 -0.000046 -0.000002 0.000011 0.000495 -0.000609
31 O -0.003325 0.000975 -0.000087 0.000221 -0.001053 0.009641
32 H -0.035876 0.005008 0.000131 -0.001099 0.016475 0.013676
33 C -0.002375 0.000432 -0.000001 -0.000365 -0.006238 0.004369
34 H -0.000079 -0.000014 0.000001 0.000002 -0.000036 -0.000135
35 H 0.000037 0.000007 0.000000 -0.000002 0.000054 0.000065
36 H 0.000005 0.000001 0.000000 0.000000 -0.000008 -0.000200
7 8 9 10 11 12
1 C 0.044769 0.011447 -0.126658 -0.781077 1.215706 0.032725
2 C -0.021140 0.131905 0.024930 -0.056151 -0.378724 0.008205
3 C 0.033225 -0.166450 -0.014721 -0.011848 0.286044 0.024578
4 C -0.129877 0.177524 0.048051 -0.317400 -0.261063 0.023608
5 C 0.534155 0.553616 -0.034820 -0.095695 -1.841650 -0.950624
6 C 0.077066 -1.663276 -0.292579 0.839707 5.724650 1.227916
7 O 8.150080 -0.082705 -0.025706 -0.201361 0.269440 -0.036559
8 N -0.082705 7.874371 0.215537 -0.570513 -1.332239 -0.121404
9 C -0.025706 0.215537 5.236429 -0.218146 -0.161965 0.009852
10 C -0.201361 -0.570513 -0.218146 23.485927 -2.400905 -0.851876
11 C 0.269440 -1.332239 -0.161965 -2.400905 26.299671 -2.216707
12 C -0.036559 -0.121404 0.009852 -0.851876 -2.216707 9.953114
13 C 0.028958 0.038884 0.019334 -2.442557 0.405289 -0.294244
14 C -0.036314 0.239425 0.091373 -3.476211 -3.422081 1.037431
15 C -0.194454 2.018815 0.214021 -6.911402 -15.771044 -1.960465
16 H -0.000287 0.023059 0.000440 -0.064083 -0.062939 0.011132
17 H -0.003098 0.001802 -0.003611 0.042829 -0.042505 -0.033226
18 H 0.000004 0.000911 0.000026 0.005670 -0.004780 0.000448
19 H -0.000965 -0.011935 -0.000536 0.024010 -0.005276 -0.000545
20 H -0.001468 0.003186 0.000146 0.042104 -0.037150 -0.007808
21 H -0.000742 0.001029 0.000135 0.005200 -0.002967 -0.000141
22 H -0.003650 -0.001743 0.000356 -0.007539 0.007451 0.002414
23 H -0.003627 0.013407 0.003039 0.001098 -0.019747 -0.000870
24 H -0.000694 0.199128 -0.048840 0.079068 0.014602 -0.000565
25 H 0.000299 -0.028445 0.419247 -0.048510 -0.009038 -0.000889
26 H 0.003875 -0.107424 0.421283 0.022734 0.021386 0.002904
27 H -0.002735 -0.072517 0.424252 0.063334 0.008311 -0.002477
28 H -0.003964 -0.000810 -0.001363 0.110257 0.137902 0.037764
29 H 0.000000 0.000125 0.000088 0.064665 -0.019733 0.338195
30 H -0.000006 -0.000014 -0.000011 0.009972 0.031848 -0.008147
31 O 0.000089 -0.000355 0.001117 -0.065502 -0.050414 0.032339
32 H 0.000214 0.009753 0.009909 -0.100981 -0.017156 -0.014085
33 C -0.000354 0.000049 -0.000528 -0.062747 -0.053078 0.082149
34 H 0.000000 -0.000007 0.000046 -0.006343 0.002829 0.024212
35 H 0.000000 0.000012 -0.000077 -0.012542 0.000988 0.024026
36 H 0.000000 -0.000001 0.000002 0.012928 -0.000394 -0.015019
13 14 15 16 17 18
1 C 0.023912 0.009730 -0.736042 0.404421 0.396630 -0.131555
2 C -0.017763 0.035707 0.334434 -0.000782 -0.013441 0.462816
3 C -0.002709 -0.016588 -0.300313 0.010891 -0.011539 -0.059639
4 C 0.019978 0.033830 0.329325 0.004398 -0.024291 0.025787
5 C 0.227894 -0.397190 2.885397 0.002003 0.035478 0.035693
6 C -0.443890 -0.479002 -8.812966 -0.109316 -0.078698 -0.005100
7 O 0.028958 -0.036314 -0.194454 -0.000287 -0.003098 0.000004
8 N 0.038884 0.239425 2.018815 0.023059 0.001802 0.000911
9 C 0.019334 0.091373 0.214021 0.000440 -0.003611 0.000026
10 C -2.442557 -3.476211 -6.911402 -0.064083 0.042829 0.005670
11 C 0.405289 -3.422081 -15.771044 -0.062939 -0.042505 -0.004780
12 C -0.294244 1.037431 -1.960465 0.011132 -0.033226 0.000448
13 C 9.401954 -0.213117 -1.350220 0.000495 -0.001739 -0.000147
14 C -0.213117 12.209238 -0.072687 0.016711 0.006863 0.000638
15 C -1.350220 -0.072687 36.374388 0.087852 0.042786 0.000049
16 H 0.000495 0.016711 0.087852 0.553229 -0.027911 -0.002461
17 H -0.001739 0.006863 0.042786 -0.027911 0.544775 -0.005550
18 H -0.000147 0.000638 0.000049 -0.002461 -0.005550 0.562265
19 H -0.000129 -0.001467 -0.002356 -0.004355 0.004856 -0.028180
20 H -0.000044 -0.000194 0.015946 0.000059 0.002710 -0.003856
21 H -0.000014 -0.000118 0.000298 -0.000155 0.000041 -0.002734
22 H -0.000142 0.000155 -0.005614 0.000007 -0.000015 -0.000143
23 H -0.000069 0.000910 0.019311 0.000013 0.000049 0.000006
24 H -0.000185 -0.010275 -0.047220 -0.000817 0.000008 -0.000119
25 H 0.001971 0.013065 0.059961 -0.000003 0.000002 0.000000
26 H -0.002602 -0.001424 -0.078916 0.000008 0.000006 0.000000
27 H 0.001972 -0.033279 0.015433 -0.000009 -0.000005 0.000000
28 H -0.013990 0.009640 0.049115 0.000020 -0.000475 0.000001
29 H -0.105457 -0.009156 0.055264 0.000000 0.000001 0.000000
30 H 0.285112 -0.024756 0.035015 0.000000 0.000000 0.000000
31 O 0.162409 0.532135 -0.634075 0.000030 0.000001 0.000000
32 H 0.024594 -0.102963 0.494596 0.000075 0.000006 0.000000
33 C -0.088662 -0.024753 0.009367 -0.000049 0.000046 0.000002
34 H 0.107750 -0.083057 -0.051797 0.000000 0.000000 0.000000
35 H 0.068462 -0.093593 -0.001797 0.000000 0.000000 0.000000
36 H -0.089823 0.083052 0.024135 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.111538 -0.002726 0.046651 0.002519 -0.016005 -0.049461
2 C 0.427193 -0.050261 -0.044723 0.027282 0.001805 -0.038476
3 C -0.044593 0.422928 0.377133 -0.037323 -0.029717 0.026366
4 C -0.030729 -0.091803 -0.040811 0.410133 0.395237 -0.030622
5 C 0.023103 0.064782 0.028182 -0.081433 -0.042982 -0.013380
6 C 0.039663 -0.043232 -0.041937 0.017661 -0.010237 0.177816
7 O -0.000965 -0.001468 -0.000742 -0.003650 -0.003627 -0.000694
8 N -0.011935 0.003186 0.001029 -0.001743 0.013407 0.199128
9 C -0.000536 0.000146 0.000135 0.000356 0.003039 -0.048840
10 C 0.024010 0.042104 0.005200 -0.007539 0.001098 0.079068
11 C -0.005276 -0.037150 -0.002967 0.007451 -0.019747 0.014602
12 C -0.000545 -0.007808 -0.000141 0.002414 -0.000870 -0.000565
13 C -0.000129 -0.000044 -0.000014 -0.000142 -0.000069 -0.000185
14 C -0.001467 -0.000194 -0.000118 0.000155 0.000910 -0.010275
15 C -0.002356 0.015946 0.000298 -0.005614 0.019311 -0.047220
16 H -0.004355 0.000059 -0.000155 0.000007 0.000013 -0.000817
17 H 0.004856 0.002710 0.000041 -0.000015 0.000049 0.000008
18 H -0.028180 -0.003856 -0.002734 -0.000143 0.000006 -0.000119
19 H 0.576100 0.004814 -0.003689 0.000017 0.002540 0.002858
20 H 0.004814 0.556552 -0.028959 -0.004069 0.004548 -0.000014
21 H -0.003689 -0.028959 0.569901 -0.001469 -0.005478 0.000008
22 H 0.000017 -0.004069 -0.001469 0.527793 -0.021613 0.000009
23 H 0.002540 0.004548 -0.005478 -0.021613 0.526816 -0.001306
24 H 0.002858 -0.000014 0.000008 0.000009 -0.001306 0.442084
25 H 0.000004 0.000000 0.000000 0.000001 -0.000082 -0.003457
26 H 0.000040 0.000001 0.000001 -0.000008 0.001614 -0.004780
27 H -0.000002 0.000000 0.000000 0.000001 -0.000004 0.005317
28 H -0.000001 0.000008 0.000000 0.000001 0.000000 0.000002
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007
32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000154
33 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000005
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.001235 0.015543 -0.011445 0.002148 -0.002605 0.000016
2 C 0.000575 -0.000437 -0.003447 -0.003759 0.000103 -0.000046
3 C -0.000402 0.003146 0.000973 0.004038 -0.000017 -0.000002
4 C -0.006238 0.021410 -0.008125 0.003249 0.000056 0.000011
5 C 0.005486 -0.095556 -0.018270 -0.016368 0.000345 0.000495
6 C -0.046609 0.101884 0.001441 -0.011988 -0.005324 -0.000609
7 O 0.000299 0.003875 -0.002735 -0.003964 0.000000 -0.000006
8 N -0.028445 -0.107424 -0.072517 -0.000810 0.000125 -0.000014
9 C 0.419247 0.421283 0.424252 -0.001363 0.000088 -0.000011
10 C -0.048510 0.022734 0.063334 0.110257 0.064665 0.009972
11 C -0.009038 0.021386 0.008311 0.137902 -0.019733 0.031848
12 C -0.000889 0.002904 -0.002477 0.037764 0.338195 -0.008147
13 C 0.001971 -0.002602 0.001972 -0.013990 -0.105457 0.285112
14 C 0.013065 -0.001424 -0.033279 0.009640 -0.009156 -0.024756
15 C 0.059961 -0.078916 0.015433 0.049115 0.055264 0.035015
16 H -0.000003 0.000008 -0.000009 0.000020 0.000000 0.000000
17 H 0.000002 0.000006 -0.000005 -0.000475 0.000001 0.000000
18 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000
19 H 0.000004 0.000040 -0.000002 -0.000001 0.000000 0.000000
20 H 0.000000 0.000001 0.000000 0.000008 0.000000 0.000000
21 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
22 H 0.000001 -0.000008 0.000001 0.000001 0.000000 0.000000
23 H -0.000082 0.001614 -0.000004 0.000000 0.000000 0.000000
24 H -0.003457 -0.004780 0.005317 0.000002 0.000000 0.000000
25 H 0.557365 -0.035767 -0.023165 0.000000 0.000000 0.000000
26 H -0.035767 0.601462 -0.032827 0.000001 0.000000 0.000000
27 H -0.023165 -0.032827 0.519635 0.000006 0.000000 0.000000
28 H 0.000000 0.000001 0.000006 0.586676 -0.007487 -0.000172
29 H 0.000000 0.000000 0.000000 -0.007487 0.562810 -0.004846
30 H 0.000000 0.000000 0.000000 -0.000172 -0.004846 0.575451
31 O 0.000030 -0.000013 0.000056 0.000086 -0.000845 -0.018911
32 H -0.000007 0.000075 0.000004 -0.000158 0.000016 -0.000155
33 C -0.000058 0.000030 0.000149 0.000224 0.000330 -0.004987
34 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000381
35 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000401
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000060
31 32 33 34 35 36
1 C -0.003325 -0.035876 -0.002375 -0.000079 0.000037 0.000005
2 C 0.000975 0.005008 0.000432 -0.000014 0.000007 0.000001
3 C -0.000087 0.000131 -0.000001 0.000001 0.000000 0.000000
4 C 0.000221 -0.001099 -0.000365 0.000002 -0.000002 0.000000
5 C -0.001053 0.016475 -0.006238 -0.000036 0.000054 -0.000008
6 C 0.009641 0.013676 0.004369 -0.000135 0.000065 -0.000200
7 O 0.000089 0.000214 -0.000354 0.000000 0.000000 0.000000
8 N -0.000355 0.009753 0.000049 -0.000007 0.000012 -0.000001
9 C 0.001117 0.009909 -0.000528 0.000046 -0.000077 0.000002
10 C -0.065502 -0.100981 -0.062747 -0.006343 -0.012542 0.012928
11 C -0.050414 -0.017156 -0.053078 0.002829 0.000988 -0.000394
12 C 0.032339 -0.014085 0.082149 0.024212 0.024026 -0.015019
13 C 0.162409 0.024594 -0.088662 0.107750 0.068462 -0.089823
14 C 0.532135 -0.102963 -0.024753 -0.083057 -0.093593 0.083052
15 C -0.634075 0.494596 0.009367 -0.051797 -0.001797 0.024135
16 H 0.000030 0.000075 -0.000049 0.000000 0.000000 0.000000
17 H 0.000001 0.000006 0.000046 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000
19 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
24 H -0.000007 0.000154 0.000005 0.000000 0.000000 0.000000
25 H 0.000030 -0.000007 -0.000058 0.000000 0.000000 0.000000
26 H -0.000013 0.000075 0.000030 0.000000 0.000000 0.000000
27 H 0.000056 0.000004 0.000149 0.000000 0.000000 0.000000
28 H 0.000086 -0.000158 0.000224 0.000000 0.000000 0.000000
29 H -0.000845 0.000016 0.000330 0.000001 0.000002 0.000000
30 H -0.018911 -0.000155 -0.004987 -0.000381 -0.000401 0.000060
31 O 8.565116 -0.007159 0.041064 -0.049959 -0.046292 -0.067893
32 H -0.007159 0.563623 0.000760 0.000008 0.000008 -0.000021
33 C 0.041064 0.000760 4.984059 0.410708 0.416488 0.416022
34 H -0.049959 0.000008 0.410708 0.570723 -0.040376 -0.030357
35 H -0.046292 0.000008 0.416488 -0.040376 0.568484 -0.030641
36 H -0.067893 -0.000021 0.416022 -0.030357 -0.030641 0.541877
Mulliken charges:
1
1 C -0.520245
2 C -0.375796
3 C -0.237534
4 C -0.225162
5 C 0.116315
6 C 0.215316
7 O -0.392467
8 N -0.354148
9 C -0.210052
10 C -0.106116
11 C -0.314560
12 C -0.357362
13 C 0.248534
14 C 0.178320
15 C -0.134140
16 H 0.158323
17 H 0.167217
18 H 0.149949
19 H 0.141096
20 H 0.153801
21 H 0.145359
22 H 0.168963
23 H 0.181346
24 H 0.302793
25 H 0.143428
26 H 0.142353
27 H 0.167421
28 H 0.119397
29 H 0.133468
30 H 0.125464
31 O -0.399418
32 H 0.140573
33 C -0.122059
34 H 0.146260
35 H 0.147088
36 H 0.156274
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.194706
2 C -0.084751
3 C 0.061627
4 C 0.125146
5 C 0.116315
6 C 0.215316
7 O -0.392467
8 N -0.051355
9 C 0.243151
10 C -0.106116
11 C -0.195163
12 C -0.223893
13 C 0.373998
14 C 0.178320
15 C 0.006433
31 O -0.399418
33 C 0.327563
Electronic spatial extent (au): <R**2>= 4648.1679
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.3312 Y= 0.6161 Z= 2.5719
Tot= 2.9608
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -75.8551 YY= -99.0737 ZZ= -112.2879
XY= 5.2736 XZ= 5.1571 YZ= -4.5619
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 19.8838 YY= -3.3348 ZZ= -16.5490
XY= 5.2736 XZ= 5.1571 YZ= -4.5619
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -71.4340 YYY= 3.3109 ZZZ= 20.1151
XYY= 5.4890
XXY= 8.1960 XXZ= 10.2612 XZZ= -5.9670
YZZ= 12.3251
YYZ= -9.0764 XYZ= -7.7549
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3759.6609 YYYY= -926.8215 ZZZZ= -788.0571
XXXY= -29.2304
XXXZ= -47.5745 YYYX= 16.3417 YYYZ= 1.9894
ZZZX= 22.5493
ZZZY= -19.9186 XXYY= -886.8178 XXZZ= -905.6174
YYZZ= -296.6880
XXYZ= 2.4568 YYXZ= 1.6543 ZZXY= -2.2961
N-N= 1.243259733049D+03 E-N=-4.229475213300D+03 KE= 7.431621598531D+02
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004298354 -0.017277306 -0.001178789
2 6 0.007987730 0.009178242 -0.010120913
3 6 0.001584486 -0.006418817 0.014079809
4 6 -0.025634207 0.009756285 -0.003904083
5 6 0.041318225 -0.017578943 -0.004370656
6 6 -0.021825868 0.014292571 0.010765489
7 8 -0.007775923 0.005718888 -0.000355794
8 7 0.002381578 0.002233071 -0.010381658
9 6 -0.008212322 -0.001177815 -0.001023108
10 6 0.000846092 0.016683429 -0.043832692
11 6 -0.003727494 -0.041433077 0.036183206
12 6 0.012637947 0.014416746 0.056358940
13 6 -0.011042109 -0.005565325 -0.054292903
14 6 -0.007715401 -0.032625275 0.007475206
15 6 0.015685021 0.047517959 0.016125809
16 1 0.002532861 0.003378755 0.001600933
17 1 0.002289220 0.001962511 0.000207547
18 1 -0.001947268 -0.000932123 0.002900524
19 1 -0.001400913 -0.003916029 0.002111763
20 1 -0.001403590 0.000992665 -0.002402103
21 1 -0.002110614 -0.000448635 -0.003401298
22 1 0.005861814 0.000476910 0.001320275
23 1 0.002553474 -0.002358306 0.002560092
24 1 -0.002223195 0.005716773 0.001554241
25 1 -0.000983291 -0.000475587 0.001587677
26 1 0.007175836 -0.001337354 -0.003183959
27 1 -0.001101661 0.000752951 -0.000258560
28 1 -0.005390836 -0.009981531 -0.022494924
29 1 0.001260896 0.019153102 -0.017916568
30 1 0.007046788 0.025259316 0.002858125
31 8 -0.008341684 -0.041311979 0.014121099
32 1 0.001101401 -0.015464586 0.020319521
33 6 0.001780401 0.015095816 -0.010942814
34 1 -0.001608929 0.006043741 -0.000326277
35 1 0.004013177 0.004557790 -0.001377498
36 1 -0.001313289 -0.004884835 -0.000365659
-------------------------------------------------------------------
Cartesian Forces: Max 0.056358940 RMS 0.015479099
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.035754385 RMS 0.007673730
Search for a local minimum.
Step number 1 out of a maximum of 209
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00294 0.00387 0.00419 0.00474 0.00585
Eigenvalues --- 0.00611 0.00766 0.01176 0.01471 0.01622
Eigenvalues --- 0.01754 0.01919 0.01956 0.01985 0.02036
Eigenvalues --- 0.02199 0.02279 0.02369 0.02398 0.02434
Eigenvalues --- 0.02638 0.03905 0.04373 0.04726 0.04850
Eigenvalues --- 0.05229 0.05503 0.05969 0.06026 0.06938
Eigenvalues --- 0.07144 0.07445 0.07677 0.07874 0.07941
Eigenvalues --- 0.08424 0.08881 0.08960 0.10302 0.10379
Eigenvalues --- 0.10560 0.11313 0.12020 0.13555 0.15825
Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.17456 0.20687 0.21998 0.23432 0.23455
Eigenvalues --- 0.23471 0.23837 0.24922 0.25000 0.25000
Eigenvalues --- 0.25483 0.26721 0.27043 0.27384 0.28903
Eigenvalues --- 0.29256 0.30674 0.32517 0.33607 0.34156
Eigenvalues --- 0.34314 0.34335 0.34437 0.34514 0.34520
Eigenvalues --- 0.34582 0.34595 0.34605 0.34631 0.34652
Eigenvalues --- 0.34716 0.34727 0.34727 0.34731 0.34809
Eigenvalues --- 0.35623 0.39662 0.39713 0.39720 0.39822
Eigenvalues --- 0.44032 0.46403 0.52452 0.52618 0.53260
Eigenvalues --- 0.55726 0.89851
RFO step: Lambda=-3.46649330D-02 EMin= 2.93686217D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.988
Iteration 1 RMS(Cart)= 0.04167797 RMS(Int)= 0.00106390
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93455 -0.00482 0.00000 -0.01736 -0.01760 2.91695
R2 2.96398 -0.00282 0.00000 -0.01040 -0.01028 2.95370
R3 2.06600 0.00128 0.00000 0.00333 0.00333 2.06933
R4 2.06768 0.00060 0.00000 0.00158 0.00158 2.06926
R5 2.92807 -0.00663 0.00000 -0.02268 -0.02295 2.90512
R6 2.06462 0.00183 0.00000 0.00475 0.00475 2.06937
R7 2.06244 0.00398 0.00000 0.01031 0.01031 2.07275
R8 2.92438 -0.00088 0.00000 -0.00189 -0.00202 2.92236
R9 2.06472 0.00260 0.00000 0.00678 0.00678 2.07149
R10 2.06359 0.00232 0.00000 0.00602 0.00602 2.06961
R11 2.85509 0.00478 0.00000 0.01538 0.01562 2.87071
R12 2.06337 0.00034 0.00000 0.00088 0.00088 2.06425
R13 2.06321 0.00395 0.00000 0.01025 0.01025 2.07346
R14 2.88521 0.01033 0.00000 0.03240 0.03270 2.91791
R15 2.33002 -0.00472 0.00000 -0.00499 -0.00499 2.32502
R16 2.83208 -0.01284 0.00000 -0.03524 -0.03524 2.79683
R17 2.90206 -0.00058 0.00000 -0.00178 -0.00178 2.90028
R18 2.80368 -0.00267 0.00000 -0.00702 -0.00702 2.79666
R19 1.93116 -0.00428 0.00000 -0.00890 -0.00890 1.92226
R20 2.06278 0.00129 0.00000 0.00334 0.00334 2.06612
R21 2.06138 0.00513 0.00000 0.01327 0.01327 2.07465
R22 2.05985 0.00010 0.00000 0.00027 0.00027 2.06012
R23 2.79792 -0.03112 0.00000 -0.08136 -0.08138 2.71653
R24 2.55306 0.02380 0.00000 0.03998 0.03993 2.59299
R25 2.53957 0.03155 0.00000 0.05227 0.05230 2.59186
R26 1.98646 0.02494 0.00000 0.05707 0.05707 2.04353
R27 2.77144 -0.03033 0.00000 -0.07507 -0.07502 2.69642
R28 1.98636 0.02610 0.00000 0.05972 0.05972 2.04608
R29 2.54566 0.03179 0.00000 0.05337 0.05339 2.59905
R30 1.98496 0.02636 0.00000 0.06016 0.06016 2.04512
R31 2.78415 -0.03309 0.00000 -0.08447 -0.08450 2.69965
R32 2.57312 -0.00515 0.00000 -0.00907 -0.00907 2.56406
R33 1.98715 0.02544 0.00000 0.05828 0.05828 2.04543
R34 2.63679 0.01511 0.00000 0.02994 0.02994 2.66673
R35 2.06120 0.00531 0.00000 0.01373 0.01373 2.07493
R36 2.06121 0.00530 0.00000 0.01371 0.01371 2.07492
R37 2.06115 -0.00028 0.00000 -0.00071 -0.00071 2.06043
A1 1.98819 0.00210 0.00000 0.01592 0.01623 2.00442
A2 1.89718 0.00134 0.00000 0.01914 0.01949 1.91667
A3 1.87878 0.00187 0.00000 0.01076 0.01048 1.88927
A4 1.90694 -0.00302 0.00000 -0.02256 -0.02311 1.88384
A5 1.90696 -0.00229 0.00000 -0.01877 -0.01886 1.88811
A6 1.88294 -0.00001 0.00000 -0.00489 -0.00537 1.87757
A7 1.93696 0.00274 0.00000 -0.00008 -0.00134 1.93562
A8 1.90050 -0.00075 0.00000 -0.00401 -0.00369 1.89680
A9 1.92175 -0.00052 0.00000 0.00848 0.00889 1.93065
A10 1.90123 0.00070 0.00000 0.01144 0.01161 1.91284
A11 1.91454 -0.00132 0.00000 -0.00107 -0.00051 1.91404
A12 1.88802 -0.00093 0.00000 -0.01514 -0.01532 1.87270
A13 1.93149 -0.00170 0.00000 -0.00173 -0.00160 1.92990
A14 1.91077 0.00139 0.00000 -0.00147 -0.00177 1.90900
A15 1.90827 0.00056 0.00000 0.01215 0.01232 1.92059
A16 1.91039 -0.00050 0.00000 -0.00247 -0.00247 1.90792
A17 1.90757 0.00178 0.00000 0.00732 0.00716 1.91473
A18 1.89495 -0.00153 0.00000 -0.01402 -0.01396 1.88099
A19 1.92286 0.00733 0.00000 0.04604 0.04646 1.96932
A20 1.90674 0.00368 0.00000 0.03133 0.03114 1.93788
A21 1.91333 -0.00248 0.00000 -0.01130 -0.01077 1.90256
A22 1.91648 -0.00642 0.00000 -0.03061 -0.03183 1.88465
A23 1.90898 -0.00221 0.00000 -0.02607 -0.02666 1.88233
A24 1.89520 -0.00002 0.00000 -0.01021 -0.01071 1.88449
A25 2.09108 -0.00990 0.00000 -0.02832 -0.03033 2.06075
A26 2.05601 0.00866 0.00000 0.03951 0.03745 2.09346
A27 2.10156 0.00261 0.00000 0.01851 0.01627 2.11783
A28 1.89764 0.00360 0.00000 0.02963 0.02921 1.92685
A29 1.90720 -0.00343 0.00000 -0.02358 -0.02326 1.88394
A30 1.83818 0.00248 0.00000 0.02425 0.02330 1.86148
A31 1.92423 -0.00332 0.00000 -0.03827 -0.03841 1.88582
A32 1.95996 0.00046 0.00000 0.01606 0.01520 1.97516
A33 1.93390 0.00043 0.00000 -0.00543 -0.00503 1.92887
A34 2.01794 0.00333 0.00000 0.01494 0.01486 2.03280
A35 1.91400 -0.00297 0.00000 -0.01211 -0.01240 1.90161
A36 1.86308 0.00196 0.00000 0.02136 0.02137 1.88446
A37 1.89812 -0.00307 0.00000 -0.01630 -0.01652 1.88160
A38 1.93297 0.00989 0.00000 0.05370 0.05376 1.98673
A39 1.93721 -0.00371 0.00000 -0.02156 -0.02165 1.91556
A40 1.89372 -0.00151 0.00000 -0.00202 -0.00208 1.89165
A41 1.89376 0.00120 0.00000 -0.00094 -0.00133 1.89244
A42 1.90711 -0.00293 0.00000 -0.01350 -0.01334 1.89377
A43 2.10604 -0.00063 0.00000 -0.00201 -0.00198 2.10406
A44 2.11665 -0.00309 0.00000 -0.01071 -0.01068 2.10596
A45 2.05803 0.00368 0.00000 0.01195 0.01184 2.06987
A46 2.10814 -0.00240 0.00000 -0.00871 -0.00872 2.09943
A47 2.09958 -0.00180 0.00000 -0.01086 -0.01086 2.08872
A48 2.07528 0.00420 0.00000 0.01964 0.01964 2.09493
A49 2.09946 0.00259 0.00000 0.01208 0.01214 2.11160
A50 2.09371 0.00149 0.00000 0.00814 0.00810 2.10181
A51 2.08994 -0.00408 0.00000 -0.02013 -0.02018 2.06976
A52 2.09443 -0.00642 0.00000 -0.02269 -0.02264 2.07179
A53 2.07739 0.00219 0.00000 0.00617 0.00614 2.08352
A54 2.11133 0.00424 0.00000 0.01656 0.01653 2.12786
A55 2.08235 0.00583 0.00000 0.02115 0.02112 2.10347
A56 2.15662 0.00573 0.00000 0.01942 0.01943 2.17605
A57 2.04422 -0.01155 0.00000 -0.04056 -0.04055 2.00366
A58 2.12275 -0.00325 0.00000 -0.01304 -0.01314 2.10961
A59 2.09828 0.00301 0.00000 0.01357 0.01362 2.11191
A60 2.06215 0.00023 0.00000 -0.00054 -0.00049 2.06166
A61 2.21336 -0.03575 0.00000 -0.12409 -0.12409 2.08927
A62 1.92322 0.00542 0.00000 0.02856 0.02839 1.95161
A63 1.92328 0.00530 0.00000 0.02795 0.02777 1.95105
A64 1.90005 -0.00953 0.00000 -0.05049 -0.05030 1.84975
A65 1.91519 -0.00312 0.00000 -0.01186 -0.01232 1.90287
A66 1.90087 0.00089 0.00000 0.00245 0.00263 1.90350
A67 1.90085 0.00091 0.00000 0.00253 0.00271 1.90356
D1 -0.96222 0.00021 0.00000 -0.00124 -0.00156 -0.96379
D2 -3.05486 -0.00186 0.00000 -0.01276 -0.01272 -3.06758
D3 1.16101 0.00002 0.00000 0.00309 0.00294 1.16395
D4 -3.09285 0.00168 0.00000 0.00292 0.00253 -3.09033
D5 1.09769 -0.00039 0.00000 -0.00861 -0.00863 1.08907
D6 -0.96962 0.00149 0.00000 0.00724 0.00703 -0.96259
D7 1.15512 -0.00002 0.00000 -0.00716 -0.00745 1.14766
D8 -0.93752 -0.00209 0.00000 -0.01868 -0.01860 -0.95613
D9 -3.00483 -0.00021 0.00000 -0.00283 -0.00295 -3.00778
D10 0.81738 -0.00130 0.00000 -0.02764 -0.02847 0.78891
D11 -1.28363 0.00261 0.00000 0.01511 0.01484 -1.26880
D12 2.92134 0.00248 0.00000 0.02008 0.02002 2.94136
D13 2.94262 -0.00035 0.00000 -0.00865 -0.00945 2.93318
D14 0.84161 0.00356 0.00000 0.03410 0.03386 0.87547
D15 -1.23661 0.00343 0.00000 0.03906 0.03905 -1.19756
D16 -1.28422 -0.00344 0.00000 -0.03851 -0.03895 -1.32318
D17 2.89795 0.00047 0.00000 0.00424 0.00435 2.90230
D18 0.81973 0.00034 0.00000 0.00921 0.00954 0.82927
D19 1.00504 -0.00171 0.00000 -0.00382 -0.00375 1.00130
D20 -1.10215 -0.00091 0.00000 0.00131 0.00147 -1.10068
D21 3.10712 -0.00021 0.00000 0.01198 0.01220 3.11932
D22 3.09725 -0.00050 0.00000 -0.00150 -0.00169 3.09555
D23 0.99005 0.00030 0.00000 0.00363 0.00353 0.99358
D24 -1.08386 0.00100 0.00000 0.01430 0.01425 -1.06961
D25 -1.12240 -0.00198 0.00000 -0.01371 -0.01371 -1.13612
D26 3.05359 -0.00118 0.00000 -0.00858 -0.00849 3.04509
D27 0.97967 -0.00048 0.00000 0.00209 0.00223 0.98190
D28 -0.93872 -0.00103 0.00000 0.01503 0.01591 -0.92282
D29 -3.04545 -0.00001 0.00000 0.00420 0.00405 -3.04140
D30 1.16291 -0.00072 0.00000 0.00456 0.00499 1.16790
D31 1.16869 -0.00071 0.00000 0.01050 0.01111 1.17980
D32 -0.93803 0.00030 0.00000 -0.00033 -0.00075 -0.93878
D33 -3.01286 -0.00040 0.00000 0.00003 0.00019 -3.01266
D34 -3.04122 -0.00180 0.00000 -0.00365 -0.00308 -3.04430
D35 1.13524 -0.00079 0.00000 -0.01448 -0.01493 1.12031
D36 -0.93958 -0.00150 0.00000 -0.01412 -0.01399 -0.95358
D37 0.89054 -0.00514 0.00000 -0.08164 -0.08139 0.80915
D38 -2.52908 0.00073 0.00000 0.03839 0.03897 -2.49011
D39 2.99141 -0.00003 0.00000 -0.03319 -0.03378 2.95763
D40 -0.42821 0.00584 0.00000 0.08685 0.08658 -0.34163
D41 -1.21371 -0.00526 0.00000 -0.07994 -0.07949 -1.29319
D42 1.64986 0.00061 0.00000 0.04009 0.04088 1.69074
D43 -0.81108 0.00747 0.00000 0.09251 0.09213 -0.71895
D44 1.27937 0.00351 0.00000 0.05897 0.05823 1.33760
D45 -2.83807 0.00192 0.00000 0.03502 0.03420 -2.80387
D46 2.61588 0.00055 0.00000 -0.03379 -0.03327 2.58262
D47 -1.57685 -0.00342 0.00000 -0.06733 -0.06717 -1.64401
D48 0.58889 -0.00501 0.00000 -0.09129 -0.09119 0.49770
D49 3.04018 0.00033 0.00000 -0.00697 -0.00653 3.03364
D50 0.93337 -0.00229 0.00000 -0.03613 -0.03556 0.89781
D51 0.95552 0.00006 0.00000 -0.00538 -0.00578 0.94975
D52 -1.15129 -0.00255 0.00000 -0.03454 -0.03480 -1.18609
D53 -1.22518 0.00156 0.00000 0.00544 0.00519 -1.21999
D54 2.95119 -0.00106 0.00000 -0.02373 -0.02383 2.92736
D55 -1.45281 -0.00185 0.00000 0.00031 0.00005 -1.45276
D56 1.61172 -0.00231 0.00000 -0.01111 -0.01128 1.60044
D57 0.60969 0.00425 0.00000 0.05935 0.05964 0.66933
D58 -2.60897 0.00378 0.00000 0.04792 0.04831 -2.56065
D59 2.77005 0.00057 0.00000 0.01709 0.01691 2.78696
D60 -0.44861 0.00011 0.00000 0.00567 0.00558 -0.44302
D61 2.99767 -0.00124 0.00000 -0.01251 -0.01248 2.98519
D62 -1.20603 0.00093 0.00000 0.00708 0.00705 -1.19898
D63 0.91559 0.00145 0.00000 0.01196 0.01162 0.92721
D64 -1.15136 -0.00140 0.00000 -0.00211 -0.00186 -1.15322
D65 0.92812 0.00078 0.00000 0.01747 0.01767 0.94579
D66 3.04974 0.00130 0.00000 0.02236 0.02225 3.07198
D67 3.11038 -0.00153 0.00000 -0.02723 -0.02726 3.08313
D68 -0.01059 -0.00169 0.00000 -0.03159 -0.03160 -0.04219
D69 0.04333 -0.00080 0.00000 -0.01522 -0.01520 0.02813
D70 -3.07765 -0.00096 0.00000 -0.01958 -0.01954 -3.09719
D71 -3.12072 0.00145 0.00000 0.02831 0.02835 -3.09237
D72 0.01920 0.00145 0.00000 0.02731 0.02739 0.04659
D73 -0.05414 0.00083 0.00000 0.01662 0.01667 -0.03746
D74 3.08578 0.00083 0.00000 0.01563 0.01571 3.10149
D75 -0.00639 0.00031 0.00000 0.00599 0.00596 -0.00043
D76 -3.13481 -0.00004 0.00000 -0.00153 -0.00158 -3.13639
D77 3.11487 0.00040 0.00000 0.00994 0.00996 3.12483
D78 -0.01355 0.00005 0.00000 0.00242 0.00242 -0.01113
D79 -0.01996 0.00010 0.00000 0.00207 0.00211 -0.01785
D80 3.13144 -0.00020 0.00000 -0.00223 -0.00212 3.12932
D81 3.10849 0.00049 0.00000 0.00978 0.00972 3.11821
D82 -0.02330 0.00019 0.00000 0.00548 0.00549 -0.01781
D83 0.00963 -0.00013 0.00000 -0.00112 -0.00102 0.00860
D84 -3.13424 -0.00019 0.00000 -0.00075 -0.00064 -3.13488
D85 3.14122 0.00016 0.00000 0.00320 0.00325 -3.13871
D86 -0.00264 0.00010 0.00000 0.00357 0.00363 0.00099
D87 0.02905 -0.00064 0.00000 -0.00959 -0.00947 0.01958
D88 -3.11090 -0.00064 0.00000 -0.00863 -0.00855 -3.11945
D89 -3.11041 -0.00060 0.00000 -0.01001 -0.00989 -3.12030
D90 0.03281 -0.00060 0.00000 -0.00904 -0.00896 0.02385
D91 -0.00113 0.00008 0.00000 0.00089 0.00089 -0.00025
D92 3.13823 0.00004 0.00000 0.00132 0.00132 3.13955
D93 1.05972 0.00154 0.00000 0.01105 0.01155 1.07127
D94 -1.05628 -0.00155 0.00000 -0.01105 -0.01155 -1.06783
D95 -3.13988 0.00001 0.00000 0.00013 0.00012 -3.13975
Item Value Threshold Converged?
Maximum Force 0.035754 0.000015 NO
RMS Force 0.007674 0.000010 NO
Maximum Displacement 0.187912 0.000060 NO
RMS Displacement 0.042750 0.000040 NO
Predicted change in Energy=-2.018886D-02
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.187502 -1.489641 -0.847618
2 6 0 -0.490680 -2.779747 -1.355890
3 6 0 -0.054664 -3.098110 -2.795296
4 6 0 1.483576 -3.232777 -2.879994
5 6 0 2.213175 -2.032864 -2.300683
6 6 0 1.748282 -1.491322 -0.931442
7 8 0 3.244608 -1.625272 -2.833389
8 7 0 2.260295 -2.399756 0.118820
9 6 0 3.718311 -2.653471 0.118158
10 6 0 2.204631 -0.050313 -0.665486
11 6 0 2.218563 0.919418 -1.726577
12 6 0 2.561648 2.222092 -1.468709
13 6 0 2.909892 2.642877 -0.150502
14 6 0 2.875317 1.719665 0.868369
15 6 0 2.507837 0.364124 0.606955
16 1 0 -0.094017 -1.308221 0.194951
17 1 0 -0.185660 -0.649088 -1.441968
18 1 0 -1.576488 -2.641495 -1.323092
19 1 0 -0.249790 -3.626349 -0.701424
20 1 0 -0.385433 -2.293257 -3.461951
21 1 0 -0.525876 -4.027131 -3.133412
22 1 0 1.809730 -3.358389 -3.914923
23 1 0 1.796157 -4.120752 -2.316345
24 1 0 1.785719 -3.296065 0.040507
25 1 0 3.962770 -3.201407 1.032165
26 1 0 4.065864 -3.241381 -0.741413
27 1 0 4.257194 -1.705875 0.129856
28 1 0 1.942264 0.620709 -2.728493
29 1 0 2.568216 2.955351 -2.265331
30 1 0 3.187499 3.674666 0.021467
31 8 0 3.174577 1.988469 2.164210
32 1 0 2.473203 -0.325032 1.440886
33 6 0 3.553615 3.295442 2.537795
34 1 0 2.756879 4.024165 2.338316
35 1 0 4.469358 3.616700 2.024167
36 1 0 3.741636 3.258265 3.611152
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.543582 0.000000
3 C 2.537572 1.537321 0.000000
4 C 2.974707 2.534919 1.546444 0.000000
5 C 2.551439 2.959950 2.553916 1.519114 0.000000
6 C 1.563030 2.617852 3.050629 2.626707 1.544090
7 O 3.647956 4.179497 3.613295 2.384844 1.230350
8 N 2.461459 3.144364 3.786662 3.207819 2.447616
9 C 3.841072 4.461431 4.787615 3.783986 2.915712
10 C 2.484682 3.897585 4.350813 3.943608 2.569912
11 C 3.271290 4.600133 4.738170 4.371647 3.007589
12 C 4.449638 5.860702 6.075317 5.736686 4.349513
13 C 4.997507 6.513194 6.981580 6.633838 5.193385
14 C 4.524224 6.043341 6.724447 6.365049 4.956087
15 C 3.306989 4.767367 5.488970 5.113279 3.779780
16 H 1.095042 2.174360 3.485231 3.955756 3.475116
17 H 1.095003 2.154102 2.801137 3.395543 2.899420
18 H 2.159747 1.095065 2.166064 3.483898 3.960766
19 H 2.185891 1.096853 2.168273 2.811694 3.341111
20 H 2.794421 2.164080 1.096187 2.171305 2.858166
21 H 3.488928 2.171817 1.095191 2.175573 3.488975
22 H 3.941091 3.489321 2.190267 1.092352 2.127335
23 H 3.415798 2.819644 2.168116 1.097227 2.129184
24 H 2.570259 2.720019 3.386440 2.936771 2.694358
25 H 4.551524 5.070879 5.549765 4.631670 3.941376
26 H 4.256943 4.620907 4.606269 3.352882 2.706343
27 H 4.191014 5.089494 5.393232 4.368476 3.192562
28 H 3.327230 4.400723 4.221588 3.883646 2.701456
29 H 5.237906 6.563176 6.618516 6.312463 5.000959
30 H 6.035342 7.555498 8.019743 7.683397 6.238396
31 O 5.485523 6.968579 7.803716 7.454186 6.085284
32 H 3.437730 4.757329 5.659091 5.301353 4.121121
33 C 6.759346 8.271942 9.074087 8.732419 7.321099
34 H 6.866871 8.395654 9.218761 9.028580 7.648760
35 H 7.256455 8.771618 9.422456 8.937618 7.464064
36 H 7.419913 8.890534 9.790709 9.453436 8.079730
6 7 8 9 10
6 C 0.000000
7 O 2.423703 0.000000
8 N 1.480020 3.206904 0.000000
9 C 2.516598 3.161205 1.479926 0.000000
10 C 1.534761 2.874344 2.477522 3.111552 0.000000
11 C 2.581680 2.958589 3.797913 4.291600 1.437528
12 C 3.839227 4.138961 4.896176 5.256152 2.436484
13 C 4.364723 5.052426 5.091430 5.364422 2.831232
14 C 3.849671 5.002798 4.231986 4.516390 2.436258
15 C 2.527106 4.041843 2.817549 3.287864 1.372151
16 H 2.167107 4.518604 2.596157 4.043444 2.757982
17 H 2.170283 3.828280 3.388745 4.657525 2.583592
18 H 3.539828 5.153317 4.105905 5.487462 4.630715
19 H 2.933179 4.556359 2.911677 4.167018 4.337454
20 H 3.405777 3.744128 4.453441 5.457806 4.422606
21 H 4.055958 4.480569 4.581279 5.520215 5.418617
22 H 3.520067 2.496455 4.170500 4.517226 4.653832
23 H 2.972230 2.931342 3.017827 3.431384 4.411423
24 H 2.050167 3.630315 1.017215 2.038104 3.347957
25 H 3.418200 4.235854 2.091713 1.093344 3.987789
26 H 2.910327 2.768146 2.169887 1.097858 3.694979
27 H 2.732585 3.132514 2.114048 1.090170 2.754354
28 H 2.779874 2.598371 4.163117 4.688073 2.185202
29 H 4.714282 4.665008 5.869937 6.201825 3.424284
30 H 5.446725 6.020200 6.145550 6.351097 3.913235
31 O 4.870967 6.167659 4.927073 5.101920 3.620029
32 H 2.741109 4.533775 2.469346 2.953224 2.141122
33 C 6.181257 7.290990 6.321344 6.424277 4.824401
34 H 6.490700 7.674669 6.814655 7.102414 5.092070
35 H 6.498597 7.250802 6.686407 6.596362 5.080375
36 H 6.867838 8.101116 6.812045 6.866599 5.621273
11 12 13 14 15
11 C 0.000000
12 C 1.371555 0.000000
13 C 2.435623 1.426886 0.000000
14 C 2.793827 2.410966 1.375359 0.000000
15 C 2.416072 2.786274 2.434770 1.428591 0.000000
16 H 3.742014 4.720533 4.975337 4.294010 3.120276
17 H 2.884701 3.973926 4.699719 4.507575 3.532649
18 H 5.219704 6.387476 7.030445 6.606117 5.425913
19 H 5.273300 6.534307 7.042038 6.388303 5.023966
20 H 4.484818 5.748624 6.796343 6.744457 5.655853
21 H 5.829192 7.166368 8.074111 7.785116 6.517429
22 H 4.822409 6.139309 7.169129 7.057053 5.898460
23 H 5.092108 6.444853 7.188738 6.739248 5.400581
24 H 4.591322 5.773202 6.047420 5.199051 3.773500
25 H 5.256816 6.134481 6.054990 5.042453 3.874357
26 H 4.657823 5.713245 6.025773 5.349839 4.152735
27 H 3.807167 4.567188 4.561301 3.766870 2.751866
28 H 1.081389 2.129582 3.416358 3.875011 3.392775
29 H 2.134839 1.082736 2.164921 3.382500 3.868867
30 H 3.403805 2.173082 1.082233 2.153306 3.429931
31 O 4.146692 3.691661 2.419958 1.356840 2.346930
32 H 3.412670 3.867998 3.395835 2.161078 1.082394
33 C 5.060902 4.264758 2.840275 2.393772 3.662570
34 H 5.143209 4.216518 2.850541 2.735962 4.056542
35 H 5.139016 4.217164 2.847710 2.734150 4.054048
36 H 6.023397 5.317050 3.901352 3.262002 4.350117
16 17 18 19 20
16 H 0.000000
17 H 1.767020 0.000000
18 H 2.505952 2.432739 0.000000
19 H 2.490276 3.068648 1.765371 0.000000
20 H 3.798441 2.612189 2.472772 3.068556 0.000000
21 H 4.319373 3.793139 2.510186 2.480204 1.770306
22 H 4.971771 4.175811 4.324118 3.826225 2.481618
23 H 4.217783 4.092014 3.814379 2.652980 3.067814
24 H 2.740216 3.618087 3.686773 2.191540 4.241077
25 H 4.554404 5.463070 6.045172 4.575103 6.318914
26 H 4.681719 5.028540 5.703889 4.332975 5.302293
27 H 4.369828 4.829739 6.084266 4.969120 5.899159
28 H 4.051387 2.792059 4.999875 5.191494 3.800965
29 H 5.596295 4.610178 7.027878 7.328420 6.140344
30 H 5.968886 5.675799 8.024793 8.101996 7.779212
31 O 5.042801 5.590386 7.494695 7.173864 7.915840
32 H 3.018216 3.935150 5.422690 4.785695 6.006956
33 C 6.323594 6.736469 8.744805 8.536371 9.096516
34 H 6.415291 6.692412 8.752999 8.764157 9.133840
35 H 6.958826 7.202793 9.323164 9.064268 9.412442
36 H 6.872805 7.498339 9.350742 9.051393 9.893477
21 22 23 24 25
21 H 0.000000
22 H 2.552064 0.000000
23 H 2.463372 1.771111 0.000000
24 H 3.993957 3.955994 2.496992 0.000000
25 H 6.179141 5.397583 4.092911 2.394138 0.000000
26 H 5.236711 3.895510 2.899185 2.411110 1.777021
27 H 6.238181 5.008105 4.227556 2.940218 1.771289
28 H 5.278077 4.154324 4.761582 4.799270 5.730058
29 H 7.686484 6.569609 7.118280 6.708904 7.122073
30 H 9.113731 8.176630 8.256496 7.110306 6.993063
31 O 8.828680 8.210210 7.700519 5.862196 5.370064
32 H 6.604863 6.190811 5.383555 3.355702 3.264873
33 C 10.120520 9.431446 9.036109 7.267040 6.681570
34 H 10.273250 9.721224 9.430192 7.733618 7.441041
35 H 10.487189 9.539302 9.265754 7.676141 6.908493
36 H 10.806378 10.205596 9.662816 7.715852 6.958983
26 27 28 29 30
26 H 0.000000
27 H 1.775809 0.000000
28 H 4.834657 4.352246 0.000000
29 H 6.554752 5.506050 2.461074 0.000000
30 H 7.013217 5.486913 4.294128 2.475958 0.000000
31 O 6.048832 4.354174 5.227610 4.574206 2.726678
32 H 3.975436 2.609244 4.308137 4.950352 4.303784
33 C 7.331143 5.595209 6.122454 4.914946 2.570946
34 H 7.999146 6.321519 6.157894 4.729854 2.382304
35 H 7.405708 5.653603 6.160352 4.738303 2.378514
36 H 7.829135 6.085056 7.098278 6.000144 3.655995
31 32 33 34 35
31 O 0.000000
32 H 2.523373 0.000000
33 C 1.411175 3.934251 0.000000
34 H 2.085388 4.449873 1.098006 0.000000
35 H 2.084995 4.456692 1.098001 1.788100 0.000000
36 H 2.006883 4.377099 1.090334 1.782263 1.782296
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.513469 -0.049774 1.582421
2 6 0 3.020582 0.151066 1.848727
3 6 0 3.866216 -0.665293 0.857859
4 6 0 3.523359 -0.275705 -0.598904
5 6 0 2.035779 -0.356178 -0.896117
6 6 0 1.056619 0.267810 0.121773
7 8 0 1.649531 -0.754672 -1.994196
8 7 0 1.085229 1.736879 -0.055647
9 6 0 0.820610 2.241666 -1.421424
10 6 0 -0.376901 -0.262800 -0.015943
11 6 0 -0.617761 -1.647788 -0.316408
12 6 0 -1.900241 -2.130974 -0.370648
13 6 0 -3.017829 -1.276730 -0.131346
14 6 0 -2.786095 0.043309 0.177540
15 6 0 -1.451722 0.548882 0.246221
16 1 0 0.929282 0.578803 2.262665
17 1 0 1.263043 -1.093434 1.799429
18 1 0 3.241770 -0.170141 2.871991
19 1 0 3.287753 1.212332 1.775092
20 1 0 3.667449 -1.733369 1.003912
21 1 0 4.931834 -0.494961 1.044641
22 1 0 4.044729 -0.920298 -1.310176
23 1 0 3.846726 0.757360 -0.778113
24 1 0 1.993834 2.087510 0.237989
25 1 0 0.716054 3.328367 -1.361838
26 1 0 1.615649 2.009319 -2.141993
27 1 0 -0.115799 1.825219 -1.793152
28 1 0 0.218519 -2.312314 -0.485061
29 1 0 -2.083998 -3.174787 -0.592019
30 1 0 -4.019113 -1.682897 -0.192065
31 8 0 -3.755105 0.957690 0.434331
32 1 0 -1.313167 1.588683 0.513039
33 6 0 -5.111324 0.569998 0.392145
34 1 0 -5.336981 -0.206866 1.134558
35 1 0 -5.401120 0.208715 -0.603394
36 1 0 -5.687034 1.465523 0.627566
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
Initial guess from the checkpoint file: "methoxy5.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999940 0.010872 -0.000162 0.001660 Ang= 1.26 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17554683.
NFock= 14 Conv=0.34D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001829684 -0.007148175 -0.001784617
2 6 0.003945768 0.004497678 -0.003763959
3 6 0.002854033 -0.001609930 0.005859514
4 6 -0.010035396 0.003871811 -0.001142181
5 6 0.015768977 -0.001533314 -0.003972753
6 6 -0.010711636 0.007618404 0.004053404
7 8 -0.007199217 -0.001833079 0.002050893
8 7 0.006386736 -0.003660578 -0.005222554
9 6 -0.004790379 -0.001113530 0.001921478
10 6 -0.000968426 0.005923584 -0.022431916
11 6 -0.004131034 -0.019616452 0.009213075
12 6 0.004828681 0.011705625 0.016821193
13 6 -0.002710092 0.004955602 -0.021697571
14 6 -0.004683367 -0.018950189 -0.000283356
15 6 0.006038398 0.015367156 0.011451583
16 1 0.001295991 0.001945172 0.000204929
17 1 0.000270819 0.000808494 0.000052389
18 1 -0.000454753 -0.000918842 0.001805813
19 1 -0.001309084 -0.001096860 0.000654177
20 1 -0.000675069 -0.000109012 -0.001055431
21 1 0.000291004 0.000479930 -0.001818929
22 1 0.002381063 -0.000850881 0.000374844
23 1 0.001378853 -0.001179648 0.000099941
24 1 -0.001543290 0.001374276 0.002788770
25 1 0.000409705 -0.000181189 0.000158441
26 1 0.001236610 0.000303421 -0.000794541
27 1 0.000399338 0.000313385 0.000063075
28 1 0.000839776 -0.000306612 -0.001954427
29 1 0.000241025 0.001301421 -0.002065652
30 1 0.000202402 0.000777093 0.000210345
31 8 -0.000646766 -0.007768085 0.008333926
32 1 0.000863545 -0.001316274 0.000665169
33 6 0.002449211 0.009280474 0.001536058
34 1 -0.000057531 -0.000757043 -0.000338727
35 1 -0.000409656 -0.000685375 -0.000257057
36 1 0.000073445 0.000111544 0.000264653
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -2.13D-02 DEPred=-2.02D-02 R= 1.06D+00
TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2187D+00
Trust test= 1.06D+00 RLast= 4.06D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00294 0.00386 0.00405 0.00475 0.00575
Eigenvalues --- 0.00585 0.00719 0.01184 0.01474 0.01624
Eigenvalues --- 0.01754 0.01933 0.01967 0.01998 0.02051
Eigenvalues --- 0.02199 0.02201 0.02251 0.02405 0.02439
Eigenvalues --- 0.02681 0.03764 0.04232 0.04697 0.04807
Eigenvalues --- 0.05054 0.05436 0.05862 0.06211 0.06893
Eigenvalues --- 0.07004 0.07560 0.07850 0.07889 0.07961
Eigenvalues --- 0.08564 0.08959 0.09416 0.10146 0.10556
Eigenvalues --- 0.10740 0.11517 0.12083 0.13728 0.15877
Eigenvalues --- 0.15967 0.15998 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16441
Eigenvalues --- 0.17639 0.20551 0.21847 0.22989 0.23440
Eigenvalues --- 0.23581 0.24364 0.24659 0.24944 0.25195
Eigenvalues --- 0.25489 0.26694 0.26733 0.27427 0.28883
Eigenvalues --- 0.28924 0.30394 0.30775 0.32800 0.33892
Eigenvalues --- 0.34201 0.34336 0.34436 0.34487 0.34518
Eigenvalues --- 0.34534 0.34586 0.34596 0.34620 0.34633
Eigenvalues --- 0.34664 0.34724 0.34727 0.34731 0.34808
Eigenvalues --- 0.34841 0.39678 0.39713 0.39767 0.41077
Eigenvalues --- 0.44022 0.46177 0.52346 0.52620 0.53361
Eigenvalues --- 0.54065 0.89914
Quartic linear search produced a step of 0.30105.
R1 2.91695 -0.00271 -0.00530 -0.00954 -0.01494 2.90200
R2 2.95370 -0.00160 -0.00310 -0.00516 -0.00821 2.94549
R3 2.06933 0.00018 0.00100 -0.00010 0.00090 2.07023
R4 2.06926 0.00050 0.00048 0.00149 0.00197 2.07122
R5 2.90512 -0.00182 -0.00691 -0.00358 -0.01061 2.89451
R6 2.06937 0.00039 0.00143 0.00032 0.00176 2.07113
R7 2.07275 0.00095 0.00310 0.00108 0.00419 2.07694
R8 2.92236 -0.00283 -0.00061 -0.01275 -0.01341 2.90894
R9 2.07149 0.00077 0.00204 0.00125 0.00329 2.07478
R10 2.06961 0.00003 0.00181 -0.00131 0.00050 2.07011
R11 2.87071 0.00068 0.00470 0.00006 0.00486 2.87557
R12 2.06425 0.00045 0.00026 0.00148 0.00174 2.06599
R13 2.07346 0.00140 0.00308 0.00277 0.00585 2.07931
R14 2.91791 0.00372 0.00984 0.00903 0.01900 2.93691
R15 2.32502 -0.00753 -0.00150 -0.00975 -0.01125 2.31377
R16 2.79683 0.00177 -0.01061 0.01538 0.00476 2.80160
R17 2.90028 0.00050 -0.00053 0.00265 0.00212 2.90239
R18 2.79666 -0.00259 -0.00211 -0.00805 -0.01017 2.78649
R19 1.92226 -0.00071 -0.00268 -0.00002 -0.00270 1.91956
R20 2.06612 0.00031 0.00101 0.00037 0.00138 2.06750
R21 2.07465 0.00085 0.00400 0.00002 0.00402 2.07867
R22 2.06012 0.00047 0.00008 0.00167 0.00175 2.06188
R23 2.71653 -0.01420 -0.02450 -0.03383 -0.05830 2.65823
R24 2.59299 0.01241 0.01202 0.02034 0.03236 2.62535
R25 2.59186 0.01117 0.01574 0.01363 0.02940 2.62126
R26 2.04353 0.00168 0.01718 -0.00779 0.00939 2.05292
R27 2.69642 -0.01196 -0.02258 -0.02504 -0.04762 2.64881
R28 2.04608 0.00240 0.01798 -0.00607 0.01190 2.05798
R29 2.59905 0.01300 0.01607 0.01830 0.03435 2.63340
R30 2.04512 0.00083 0.01811 -0.01128 0.00683 2.05196
R31 2.69965 -0.01091 -0.02544 -0.01938 -0.04485 2.65479
R32 2.56406 0.00946 -0.00273 0.02520 0.02247 2.58653
R33 2.04543 0.00132 0.01754 -0.00923 0.00832 2.05374
R34 2.66673 0.00823 0.00901 0.01601 0.02502 2.69176
R35 2.07493 -0.00040 0.00413 -0.00472 -0.00059 2.07434
R36 2.07492 -0.00042 0.00413 -0.00479 -0.00066 2.07426
R37 2.06043 0.00027 -0.00021 0.00117 0.00095 2.06139
A1 2.00442 0.00022 0.00489 -0.00162 0.00344 2.00787
A2 1.91667 0.00116 0.00587 0.01365 0.01966 1.93633
A3 1.88927 0.00056 0.00316 0.00255 0.00557 1.89483
A4 1.88384 -0.00133 -0.00696 -0.00977 -0.01700 1.86684
A5 1.88811 -0.00033 -0.00568 0.00047 -0.00527 1.88284
A6 1.87757 -0.00034 -0.00162 -0.00583 -0.00777 1.86980
A7 1.93562 0.00080 -0.00040 -0.00043 -0.00137 1.93424
A8 1.89680 -0.00041 -0.00111 0.00085 -0.00015 1.89665
A9 1.93065 0.00013 0.00268 0.00356 0.00641 1.93706
A10 1.91284 0.00067 0.00350 0.00910 0.01267 1.92550
A11 1.91404 -0.00043 -0.00015 0.00153 0.00162 1.91566
A12 1.87270 -0.00080 -0.00461 -0.01497 -0.01964 1.85306
A13 1.92990 0.00019 -0.00048 0.00277 0.00236 1.93226
A14 1.90900 0.00019 -0.00053 0.00218 0.00152 1.91052
A15 1.92059 0.00081 0.00371 0.01250 0.01629 1.93688
A16 1.90792 -0.00002 -0.00074 0.00030 -0.00046 1.90745
A17 1.91473 -0.00056 0.00216 -0.00829 -0.00628 1.90845
A18 1.88099 -0.00063 -0.00420 -0.00981 -0.01402 1.86697
A19 1.96932 0.00153 0.01399 0.00313 0.01724 1.98657
A20 1.93788 0.00160 0.00937 0.01299 0.02222 1.96011
A21 1.90256 -0.00020 -0.00324 0.00227 -0.00070 1.90186
A22 1.88465 -0.00175 -0.00958 -0.00201 -0.01235 1.87231
A23 1.88233 -0.00056 -0.00802 -0.00377 -0.01209 1.87024
A24 1.88449 -0.00079 -0.00322 -0.01393 -0.01743 1.86706
A25 2.06075 -0.00253 -0.00913 -0.00818 -0.01788 2.04287
A26 2.09346 0.00074 0.01127 -0.00414 0.00648 2.09994
A27 2.11783 0.00197 0.00490 0.00781 0.01201 2.12984
A28 1.92685 0.00071 0.00879 -0.00347 0.00508 1.93194
A29 1.88394 -0.00065 -0.00700 0.00096 -0.00601 1.87793
A30 1.86148 0.00060 0.00702 0.00560 0.01224 1.87372
A31 1.88582 -0.00130 -0.01156 -0.01219 -0.02385 1.86198
A32 1.97516 -0.00009 0.00458 -0.00013 0.00413 1.97930
A33 1.92887 0.00073 -0.00151 0.00961 0.00825 1.93712
A34 2.03280 0.00358 0.00447 0.02446 0.02814 2.06094
A35 1.90161 -0.00080 -0.00373 0.01887 0.01391 1.91552
A36 1.88446 -0.00023 0.00643 0.01598 0.02142 1.90587
A37 1.88160 0.00040 -0.00497 0.00893 0.00385 1.88545
A38 1.98673 0.00124 0.01618 -0.00469 0.01149 1.99822
A39 1.91556 -0.00022 -0.00652 0.00273 -0.00381 1.91175
A40 1.89165 -0.00035 -0.00063 0.00050 -0.00020 1.89144
A41 1.89244 -0.00030 -0.00040 -0.00218 -0.00269 1.88974
A42 1.89377 -0.00083 -0.00402 -0.00519 -0.00914 1.88463
A43 2.10406 0.00101 -0.00060 0.00542 0.00475 2.10881
A44 2.10596 -0.00126 -0.00322 -0.00432 -0.00760 2.09836
A45 2.06987 0.00022 0.00356 -0.00238 0.00112 2.07099
A46 2.09943 -0.00049 -0.00262 -0.00153 -0.00416 2.09527
A47 2.08872 0.00073 -0.00327 0.00882 0.00548 2.09420
A48 2.09493 -0.00023 0.00591 -0.00706 -0.00121 2.09371
A49 2.11160 0.00159 0.00366 0.00528 0.00893 2.12054
A50 2.10181 -0.00116 0.00244 -0.00938 -0.00698 2.09482
A51 2.06976 -0.00043 -0.00607 0.00415 -0.00196 2.06780
A52 2.07179 -0.00055 -0.00682 0.00267 -0.00418 2.06761
A53 2.08352 0.00035 0.00185 0.00072 0.00258 2.08610
A54 2.12786 0.00019 0.00498 -0.00338 0.00161 2.12947
A55 2.10347 -0.00156 0.00636 -0.01242 -0.00614 2.09732
A56 2.17605 0.00085 0.00585 -0.00089 0.00499 2.18104
A57 2.00366 0.00072 -0.01221 0.01332 0.00114 2.00481
A58 2.10961 0.00081 -0.00395 0.00892 0.00492 2.11453
A59 2.11191 -0.00073 0.00410 -0.00897 -0.00485 2.10706
A60 2.06166 -0.00008 -0.00015 0.00003 -0.00010 2.06156
A61 2.08927 -0.00464 -0.03736 0.00707 -0.03029 2.05898
A62 1.95161 -0.00099 0.00855 -0.01637 -0.00790 1.94371
A63 1.95105 -0.00099 0.00836 -0.01621 -0.00793 1.94311
A64 1.84975 0.00068 -0.01514 0.02060 0.00551 1.85526
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RMS Force 0.002575 0.000010 NO
Input orientation:
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31 8 0 -3.755207 0.984577 0.442653
32 1 0 -1.318836 1.580584 0.492734
33 6 0 -5.115887 0.565019 0.404108
34 1 0 -5.309653 -0.231398 1.134251
35 1 0 -5.396367 0.210928 -0.596284
36 1 0 -5.713773 1.441361 0.658048
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999565 -0.029294 0.002237 0.002626 Ang= -3.38 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17525667.
NFock= 14 Conv=0.42D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000447255 -0.000723548 -0.000229411
2 6 0.000384058 0.000532599 -0.000192979
3 6 0.001031937 -0.000242154 0.000121977
4 6 -0.001870908 0.000834520 -0.000369593
5 6 0.003169328 -0.001368758 0.001534478
6 6 -0.001891759 0.000797775 0.001224281
7 8 -0.001333632 0.001115835 -0.000096642
8 7 0.003104048 -0.001658426 -0.002677513
9 6 -0.003111467 0.000839679 0.000798196
10 6 -0.000894319 -0.003321591 -0.001682137
11 6 -0.001359110 -0.003703408 -0.003039350
12 6 0.001111312 0.005272300 -0.001901323
13 6 0.000583962 0.004227410 -0.001141529
14 6 -0.000718929 -0.004014469 0.001232674
15 6 0.001268698 -0.000503913 0.004893589
16 1 -0.000446144 0.000459189 0.000012225
17 1 0.000062742 -0.000003393 0.000143489
18 1 -0.000026470 -0.000352864 0.000243311
19 1 -0.000474826 -0.000041633 -0.000153092
20 1 -0.000300253 -0.000098509 -0.000060015
21 1 -0.000224717 0.000188357 -0.000182750
22 1 -0.000085817 -0.000505022 -0.000138832
23 1 0.000603192 0.000062448 -0.000244602
24 1 -0.000380445 0.001107244 0.001051903
25 1 0.000026314 -0.000004420 -0.000282790
26 1 0.000134937 0.000190320 -0.000179602
27 1 0.000502947 0.000393149 0.000256988
28 1 0.000559500 0.001199746 0.000787556
29 1 -0.000256622 -0.001716736 0.000671772
30 1 -0.000424690 -0.001831926 0.000163538
31 8 0.000547868 0.001264831 0.000889186
32 1 -0.000146169 0.000354040 -0.002086395
33 6 0.000704051 0.003167144 0.000185893
34 1 0.000221092 -0.000725397 0.000305046
35 1 -0.000325283 -0.000582438 0.000471789
36 1 -0.000191677 -0.000607983 -0.000329338
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -3.24D-03 DEPred=-3.36D-03 R= 9.65D-01
TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0971D+00
Trust test= 9.65D-01 RLast= 3.66D-01 DXMaxT set to 8.49D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00299 0.00404 0.00415 0.00476 0.00572
Eigenvalues --- 0.00589 0.00709 0.01202 0.01481 0.01628
Eigenvalues --- 0.01754 0.01919 0.01949 0.01965 0.01998
Eigenvalues --- 0.02052 0.02160 0.02199 0.02406 0.02436
Eigenvalues --- 0.02647 0.03693 0.04117 0.04664 0.04757
Eigenvalues --- 0.04981 0.05380 0.05774 0.06100 0.06819
Eigenvalues --- 0.07035 0.07540 0.07949 0.07990 0.08082
Eigenvalues --- 0.08622 0.08993 0.09595 0.10272 0.10732
Eigenvalues --- 0.10758 0.11946 0.12129 0.13731 0.15631
Eigenvalues --- 0.15955 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16424
Eigenvalues --- 0.17610 0.20600 0.22022 0.22926 0.23418
Eigenvalues --- 0.23665 0.24299 0.24648 0.24895 0.25469
Eigenvalues --- 0.25857 0.26452 0.26713 0.27390 0.28706
Eigenvalues --- 0.29113 0.30241 0.30910 0.33012 0.33911
Eigenvalues --- 0.34336 0.34391 0.34435 0.34508 0.34519
Eigenvalues --- 0.34577 0.34591 0.34600 0.34632 0.34648
Eigenvalues --- 0.34680 0.34727 0.34730 0.34784 0.34821
Eigenvalues --- 0.35121 0.39677 0.39723 0.39765 0.41195
Eigenvalues --- 0.44022 0.45568 0.50249 0.52451 0.53215
Eigenvalues --- 0.54046 0.89756
Quartic linear search produced a step of 0.04456.
R1 2.90200 0.00002 -0.00067 -0.00209 -0.00296 2.89904
R2 2.94549 0.00003 -0.00037 -0.00137 -0.00172 2.94377
R3 2.07023 0.00022 0.00004 0.00063 0.00067 2.07090
R4 2.07122 -0.00010 0.00009 -0.00018 -0.00009 2.07114
R5 2.89451 0.00013 -0.00047 -0.00106 -0.00181 2.89269
R6 2.07113 -0.00001 0.00008 -0.00002 0.00006 2.07119
R7 2.07694 -0.00016 0.00019 -0.00045 -0.00027 2.07667
R8 2.90894 -0.00051 -0.00060 -0.00226 -0.00289 2.90606
R9 2.07478 0.00006 0.00015 0.00026 0.00041 2.07519
R10 2.07011 -0.00001 0.00002 -0.00021 -0.00019 2.06992
R11 2.87557 0.00049 0.00022 0.00278 0.00321 2.87879
R12 2.06599 0.00018 0.00008 0.00067 0.00075 2.06674
R13 2.07931 -0.00001 0.00026 0.00019 0.00045 2.07976
R14 2.93691 -0.00030 0.00085 0.00084 0.00198 2.93889
R15 2.31377 -0.00074 -0.00050 -0.00182 -0.00232 2.31145
R16 2.80160 -0.00118 0.00021 -0.00197 -0.00176 2.79984
R17 2.90239 -0.00132 0.00009 -0.00447 -0.00437 2.89802
R18 2.78649 -0.00271 -0.00045 -0.00904 -0.00949 2.77699
R19 1.91956 -0.00072 -0.00012 -0.00165 -0.00177 1.91778
R20 2.06750 -0.00023 0.00006 -0.00068 -0.00062 2.06688
R21 2.07867 0.00007 0.00018 0.00012 0.00030 2.07897
R22 2.06188 0.00060 0.00008 0.00197 0.00205 2.06392
R23 2.65823 0.00196 -0.00260 0.00299 0.00041 2.65864
R24 2.62535 0.00350 0.00144 0.00840 0.00985 2.63520
R25 2.62126 0.00340 0.00131 0.00732 0.00864 2.62990
R26 2.05292 -0.00119 0.00042 -0.00432 -0.00390 2.04902
R27 2.64881 0.00134 -0.00212 0.00188 -0.00025 2.64856
R28 2.05798 -0.00166 0.00053 -0.00538 -0.00485 2.05313
R29 2.63340 0.00364 0.00153 0.00833 0.00985 2.64325
R30 2.05196 -0.00183 0.00030 -0.00634 -0.00603 2.04592
R31 2.65479 0.00123 -0.00200 0.00222 0.00022 2.65502
R32 2.58653 0.00215 0.00100 0.00688 0.00788 2.59441
R33 2.05374 -0.00181 0.00037 -0.00609 -0.00571 2.04803
R34 2.69176 0.00143 0.00111 0.00463 0.00574 2.69750
R35 2.07434 -0.00067 -0.00003 -0.00259 -0.00262 2.07172
R36 2.07426 -0.00069 -0.00003 -0.00264 -0.00267 2.07159
R37 2.06139 -0.00035 0.00004 -0.00093 -0.00089 2.06050
A1 2.00787 0.00009 0.00015 -0.00093 -0.00093 2.00694
A2 1.93633 0.00011 0.00088 0.00428 0.00507 1.94140
A3 1.89483 -0.00014 0.00025 -0.00162 -0.00122 1.89362
A4 1.86684 0.00010 -0.00076 0.00381 0.00313 1.86997
A5 1.88284 -0.00003 -0.00023 -0.00189 -0.00213 1.88071
A6 1.86980 -0.00016 -0.00035 -0.00405 -0.00442 1.86538
A7 1.93424 -0.00021 -0.00006 -0.00256 -0.00267 1.93157
A8 1.89665 0.00017 -0.00001 0.00107 0.00114 1.89779
A9 1.93706 0.00021 0.00029 0.00440 0.00464 1.94170
A10 1.92550 -0.00003 0.00056 0.00076 0.00138 1.92689
A11 1.91566 0.00013 0.00007 0.00168 0.00174 1.91739
A12 1.85306 -0.00027 -0.00088 -0.00544 -0.00632 1.84673
A13 1.93226 0.00022 0.00011 0.00369 0.00364 1.93590
A14 1.91052 -0.00017 0.00007 -0.00272 -0.00252 1.90799
A15 1.93688 -0.00005 0.00073 0.00198 0.00265 1.93953
A16 1.90745 0.00003 -0.00002 0.00074 0.00070 1.90815
A17 1.90845 0.00007 -0.00028 0.00061 0.00042 1.90888
A18 1.86697 -0.00012 -0.00062 -0.00458 -0.00523 1.86174
A19 1.98657 0.00003 0.00077 0.00591 0.00695 1.99351
A20 1.96011 -0.00019 0.00099 -0.00296 -0.00210 1.95801
A21 1.90186 0.00045 -0.00003 0.00489 0.00483 1.90669
A22 1.87231 0.00034 -0.00055 0.00230 0.00155 1.87386
A23 1.87024 -0.00041 -0.00054 -0.00458 -0.00515 1.86509
A24 1.86706 -0.00026 -0.00078 -0.00650 -0.00724 1.85982
A25 2.04287 0.00006 -0.00080 0.00955 0.00752 2.05039
A26 2.09994 0.00060 0.00029 0.00547 0.00313 2.10307
A27 2.12984 -0.00054 0.00053 0.00149 -0.00061 2.12922
A28 1.93194 -0.00002 0.00023 0.00377 0.00430 1.93624
A29 1.87793 0.00011 -0.00027 0.00548 0.00508 1.88301
A30 1.87372 0.00088 0.00055 0.00826 0.00877 1.88249
A31 1.86198 0.00037 -0.00106 -0.00075 -0.00185 1.86013
A32 1.97930 -0.00094 0.00018 -0.01251 -0.01256 1.96674
A33 1.93712 -0.00037 0.00037 -0.00348 -0.00311 1.93400
A34 2.06094 0.00009 0.00125 0.00746 0.00841 2.06936
A35 1.91552 -0.00021 0.00062 0.00989 0.01006 1.92557
A36 1.90587 0.00072 0.00095 0.01780 0.01839 1.92426
A37 1.88545 0.00010 0.00017 0.00161 0.00178 1.88723
A38 1.99822 0.00003 0.00051 -0.00053 -0.00002 1.99819
A39 1.91175 0.00025 -0.00017 0.00194 0.00177 1.91351
A40 1.89144 -0.00004 -0.00001 -0.00007 -0.00008 1.89136
A41 1.88974 -0.00019 -0.00012 -0.00170 -0.00182 1.88792
A42 1.88463 -0.00015 -0.00041 -0.00136 -0.00177 1.88286
A43 2.10881 -0.00052 0.00021 -0.00083 -0.00072 2.10810
A44 2.09836 0.00022 -0.00034 0.00147 0.00104 2.09940
A45 2.07099 0.00033 0.00005 0.00171 0.00169 2.07268
A46 2.09527 0.00004 -0.00019 -0.00006 -0.00024 2.09503
A47 2.09420 0.00097 0.00024 0.00733 0.00756 2.10176
A48 2.09371 -0.00101 -0.00005 -0.00728 -0.00736 2.08636
A49 2.12054 -0.00052 0.00040 -0.00200 -0.00161 2.11893
A50 2.09482 -0.00060 -0.00031 -0.00535 -0.00566 2.08916
A51 2.06780 0.00112 -0.00009 0.00736 0.00728 2.07508
A52 2.06761 0.00053 -0.00019 0.00300 0.00279 2.07040
A53 2.08610 0.00022 0.00011 0.00188 0.00200 2.08810
A54 2.12947 -0.00075 0.00007 -0.00487 -0.00479 2.12468
A55 2.09732 0.00004 -0.00027 -0.00125 -0.00154 2.09579
A56 2.18104 -0.00192 0.00022 -0.00820 -0.00797 2.17307
A57 2.00481 0.00188 0.00005 0.00947 0.00952 2.01433
A58 2.11453 -0.00042 0.00022 -0.00120 -0.00098 2.11355
A59 2.10706 -0.00091 -0.00022 -0.00718 -0.00739 2.09967
A60 2.06156 0.00134 0.00000 0.00839 0.00839 2.06995
A61 2.05898 0.00194 -0.00135 0.00962 0.00827 2.06725
A62 1.94371 -0.00017 -0.00035 -0.00253 -0.00289 1.94081
A63 1.94311 -0.00007 -0.00035 -0.00183 -0.00219 1.94092
A64 1.85526 -0.00101 0.00025 -0.00502 -0.00479 1.85047
A65 1.90399 0.00068 0.00005 0.00653 0.00657 1.91057
A66 1.90845 0.00029 0.00022 0.00139 0.00160 1.91005
A67 1.90845 0.00026 0.00022 0.00127 0.00148 1.90993
D1 -0.97196 -0.00007 -0.00036 -0.01210 -0.01239 -0.98435
D2 -3.09048 0.00000 -0.00102 -0.01214 -0.01317 -3.10365
D3 1.16130 0.00010 -0.00012 -0.00868 -0.00882 1.15248
D4 -3.09383 -0.00036 -0.00016 -0.01982 -0.01986 -3.11369
D5 1.07083 -0.00029 -0.00081 -0.01985 -0.02064 1.05019
D6 -0.96057 -0.00019 0.00009 -0.01640 -0.01629 -0.97685
D7 1.13913 -0.00014 -0.00038 -0.01638 -0.01667 1.12246
D8 -0.97939 -0.00008 -0.00104 -0.01642 -0.01745 -0.99684
D9 -3.01079 0.00002 -0.00013 -0.01296 -0.01309 -3.02389
D10 0.79584 0.00013 0.00031 -0.00668 -0.00613 0.78971
D11 -1.23249 -0.00037 0.00162 -0.01098 -0.00922 -1.24172
D12 2.96456 -0.00047 0.00103 -0.01431 -0.01313 2.95144
D13 2.95498 0.00041 0.00097 0.00114 0.00222 2.95720
D14 0.92664 -0.00008 0.00228 -0.00316 -0.00087 0.92578
D15 -1.15948 -0.00018 0.00170 -0.00649 -0.00477 -1.16426
D16 -1.32178 0.00026 0.00006 -0.00257 -0.00238 -1.32416
D17 2.93307 -0.00023 0.00137 -0.00688 -0.00547 2.92760
D18 0.84694 -0.00033 0.00079 -0.01020 -0.00938 0.83756
D19 0.99803 -0.00002 -0.00015 0.00602 0.00574 1.00377
D20 -1.10583 -0.00009 -0.00023 0.00453 0.00420 -1.10163
D21 3.12065 0.00019 0.00006 0.01066 0.01060 3.13125
D22 3.09948 0.00003 0.00017 0.00620 0.00633 3.10581
D23 0.99561 -0.00004 0.00009 0.00470 0.00480 1.00041
D24 -1.06109 0.00024 0.00038 0.01083 0.01119 -1.04990
D25 -1.14766 -0.00023 -0.00051 0.00102 0.00047 -1.14719
D26 3.03165 -0.00031 -0.00060 -0.00047 -0.00106 3.03059
D27 0.97495 -0.00003 -0.00031 0.00566 0.00534 0.98029
D28 -0.91505 0.00024 0.00035 0.02121 0.02135 -0.89370
D29 -3.04681 -0.00009 -0.00024 0.01594 0.01560 -3.03121
D30 1.17097 0.00006 0.00014 0.02263 0.02274 1.19371
D31 1.19064 0.00020 0.00048 0.02063 0.02097 1.21161
D32 -0.94112 -0.00013 -0.00010 0.01537 0.01522 -0.92590
D33 -3.00653 0.00001 0.00027 0.02206 0.02236 -2.98417
D34 -3.05430 0.00011 -0.00045 0.01589 0.01532 -3.03899
D35 1.09712 -0.00022 -0.00103 0.01062 0.00956 1.10669
D36 -0.96829 -0.00008 -0.00066 0.01731 0.01670 -0.95158
D37 0.78768 -0.00039 -0.00096 -0.04168 -0.04265 0.74503
D38 -2.50622 0.00038 -0.00072 0.07697 0.07645 -2.42978
D39 2.96718 -0.00036 0.00043 -0.03970 -0.03937 2.92781
D40 -0.32672 0.00041 0.00066 0.07895 0.07973 -0.24700
D41 -1.31618 -0.00069 -0.00102 -0.04830 -0.04943 -1.36561
D42 1.67311 0.00008 -0.00079 0.07036 0.06966 1.74277
D43 -0.70230 0.00025 0.00074 0.03306 0.03382 -0.66847
D44 1.33591 0.00059 -0.00008 0.04115 0.04110 1.37700
D45 -2.80940 -0.00021 -0.00025 0.02835 0.02814 -2.78125
D46 2.59441 -0.00064 0.00053 -0.08816 -0.08754 2.50687
D47 -1.65057 -0.00031 -0.00029 -0.08007 -0.08027 -1.73084
D48 0.48730 -0.00111 -0.00046 -0.09288 -0.09322 0.39408
D49 2.96635 0.00029 -0.00300 0.03080 0.02796 2.99431
D50 0.76746 -0.00061 -0.00581 -0.00952 -0.01522 0.75224
D51 0.89258 0.00006 -0.00255 0.02395 0.02127 0.91385
D52 -1.30631 -0.00084 -0.00536 -0.01637 -0.02191 -1.32822
D53 -1.27156 0.00121 -0.00230 0.04210 0.03985 -1.23171
D54 2.81274 0.00031 -0.00511 0.00177 -0.00333 2.80941
D55 -1.39087 0.00000 0.00276 -0.00323 -0.00057 -1.39143
D56 1.64176 0.00035 0.00184 0.02235 0.02409 1.66585
D57 0.74879 -0.00001 0.00354 -0.00065 0.00294 0.75173
D58 -2.50177 0.00035 0.00262 0.02492 0.02760 -2.47417
D59 2.84447 -0.00046 0.00256 -0.01282 -0.01020 2.83427
D60 -0.40609 -0.00010 0.00165 0.01276 0.01446 -0.39163
D61 2.98332 -0.00003 -0.00008 0.01622 0.01605 2.99937
D62 -1.19101 0.00000 0.00036 0.01695 0.01722 -1.17378
D63 0.92847 0.00001 0.00006 0.01626 0.01623 0.94470
D64 -1.09630 0.00041 0.00254 0.05254 0.05516 -1.04113
D65 1.01256 0.00044 0.00297 0.05327 0.05634 1.06890
D66 3.13203 0.00045 0.00268 0.05258 0.05535 -3.09581
D67 3.04384 0.00026 -0.00175 0.01652 0.01477 3.05862
D68 -0.09958 0.00014 -0.00256 0.00893 0.00634 -0.09324
D69 0.00954 -0.00008 -0.00083 -0.00865 -0.00948 0.00006
D70 -3.13388 -0.00021 -0.00163 -0.01624 -0.01791 3.13139
D71 -3.05058 -0.00014 0.00186 -0.01035 -0.00851 -3.05908
D72 0.08222 -0.00007 0.00159 -0.00815 -0.00658 0.07564
D73 -0.01561 0.00016 0.00097 0.01452 0.01551 -0.00010
D74 3.11719 0.00022 0.00070 0.01672 0.01743 3.13462
D75 0.00315 -0.00006 0.00016 -0.00320 -0.00303 0.00011
D76 3.13690 0.00002 -0.00044 -0.00049 -0.00093 3.13598
D77 -3.13661 0.00006 0.00097 0.00437 0.00531 -3.13131
D78 -0.00286 0.00014 0.00037 0.00708 0.00742 0.00456
D79 -0.00980 0.00014 0.00036 0.00919 0.00956 -0.00024
D80 3.13287 0.00007 0.00016 0.00528 0.00544 3.13831
D81 3.13951 0.00006 0.00095 0.00658 0.00752 -3.13615
D82 -0.00100 0.00000 0.00075 0.00267 0.00340 0.00240
D83 0.00375 -0.00006 -0.00022 -0.00335 -0.00356 0.00020
D84 -3.13157 -0.00016 0.00015 -0.00695 -0.00678 -3.13834
D85 -3.13894 0.00000 -0.00001 0.00068 0.00066 -3.13828
D86 0.00892 -0.00009 0.00035 -0.00292 -0.00256 0.00636
D87 0.00903 -0.00008 -0.00047 -0.00860 -0.00906 -0.00003
D88 -3.12399 -0.00013 -0.00020 -0.01066 -0.01087 -3.13486
D89 -3.13823 -0.00001 -0.00080 -0.00540 -0.00618 3.13878
D90 0.01194 -0.00006 -0.00053 -0.00747 -0.00799 0.00394
D91 -0.00186 0.00004 -0.00007 0.00172 0.00165 -0.00021
D92 -3.13748 -0.00005 0.00027 -0.00168 -0.00140 -3.13888
D93 1.06589 0.00034 -0.00024 0.00157 0.00132 1.06721
D94 -1.06329 -0.00037 0.00020 -0.00374 -0.00353 -1.06683
D95 -3.14013 -0.00003 -0.00002 -0.00121 -0.00123 -3.14136
RMS Force 0.000742 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.179774 -1.489674 -0.881607
2 6 0 -0.473846 -2.788161 -1.371700
3 6 0 -0.031837 -3.109363 -2.801612
4 6 0 1.499221 -3.222539 -2.890708
5 6 0 2.249207 -2.038783 -2.293251
6 6 0 1.736466 -1.474588 -0.937743
7 8 0 3.237088 -1.583480 -2.852652
8 7 0 2.238746 -2.386210 0.116690
9 6 0 3.674809 -2.695988 0.152133
10 6 0 2.202395 -0.036139 -0.681620
11 6 0 2.171638 0.924453 -1.709075
12 6 0 2.503787 2.247942 -1.435513
13 6 0 2.873507 2.656778 -0.146901
14 6 0 2.904401 1.702929 0.875697
15 6 0 2.569475 0.366165 0.602123
16 1 0 -0.108341 -1.265736 0.151728
17 1 0 -0.185042 -0.661759 -1.500218
18 1 0 -1.562858 -2.673509 -1.325053
19 1 0 -0.232780 -3.630473 -0.708343
20 1 0 -0.377400 -2.314493 -3.475917
21 1 0 -0.486210 -4.041123 -3.155412
22 1 0 1.845249 -3.341650 -3.921335
23 1 0 1.829185 -4.118600 -2.343501
24 1 0 1.694208 -3.242472 0.131148
25 1 0 3.879820 -3.255198 1.069485
26 1 0 4.034858 -3.287885 -0.702466
27 1 0 4.249809 -1.767945 0.183291
28 1 0 1.899245 0.639471 -2.719165
29 1 0 2.483273 2.984215 -2.234194
30 1 0 3.129285 3.693251 0.033218
31 8 0 3.244414 1.970297 2.178680
32 1 0 2.595345 -0.351655 1.413680
33 6 0 3.593116 3.309361 2.529316
34 1 0 2.758560 3.996782 2.348046
35 1 0 4.473760 3.648785 1.971645
36 1 0 3.823383 3.291223 3.594941
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534106 0.000000
3 C 2.520832 1.530748 0.000000
4 C 2.963149 2.527659 1.537819 0.000000
5 C 2.564530 2.970831 2.570551 1.523388 0.000000
6 C 1.557776 2.607541 3.045225 2.631670 1.555192
7 O 3.638817 4.173189 3.607880 2.389172 1.223168
8 N 2.457588 3.120100 3.767623 3.207925 2.434878
9 C 3.839151 4.420622 4.757595 3.777474 2.905884
10 C 2.498750 3.900269 4.350961 3.940516 2.571017
11 C 3.237319 4.571204 4.724469 4.364165 3.021266
12 C 4.435947 5.850872 6.082461 5.749166 4.379103
13 C 4.998904 6.507861 6.981181 6.632006 5.200467
14 C 4.550211 6.052539 6.730694 6.357717 4.946910
15 C 3.369906 4.807032 5.516479 5.120948 3.777505
16 H 1.095874 2.184538 3.482389 3.958504 3.483326
17 H 1.095999 2.149770 2.776304 3.365679 2.907002
18 H 2.152877 1.096024 2.171225 3.482677 3.983984
19 H 2.187063 1.098929 2.166497 2.815840 3.347487
20 H 2.778707 2.159025 1.098143 2.165347 2.893748
21 H 3.481899 2.179838 1.095356 2.163813 3.497884
22 H 3.929831 3.490728 2.197997 1.093670 2.123982
23 H 3.430589 2.831680 2.166063 1.100562 2.122400
24 H 2.528138 2.676828 3.405589 3.028206 2.763079
25 H 4.540283 5.013174 5.505245 4.620762 3.930212
26 H 4.257620 4.585413 4.579989 3.349944 2.698038
27 H 4.216233 5.076588 5.389020 4.373904 3.195156
28 H 3.296431 4.381311 4.217776 3.886460 2.734396
29 H 5.210689 6.542842 6.616603 6.318478 5.028796
30 H 6.033177 7.547519 8.019009 7.683398 6.248457
31 O 5.543354 7.005254 7.831991 7.463909 6.087802
32 H 3.521137 4.807789 5.681173 5.288782 4.087487
33 C 6.805588 8.302884 9.097203 8.742240 7.325701
34 H 6.868914 8.385726 9.208832 9.008278 7.630801
35 H 7.278950 8.780150 9.421090 8.927790 7.448920
36 H 7.494821 8.949447 9.835960 9.481269 8.096777
6 7 8 9 10
6 C 0.000000
7 O 2.435283 0.000000
8 N 1.481610 3.233892 0.000000
9 C 2.537089 3.233885 1.469522 0.000000
10 C 1.533566 2.859761 2.482228 3.152450 0.000000
11 C 2.557289 2.955110 3.781324 4.339494 1.406892
12 C 3.833248 4.150399 4.894379 5.323003 2.424091
13 C 4.357348 5.043121 5.089610 5.420665 2.826326
14 C 3.840475 4.981139 4.211917 4.524107 2.437705
15 C 2.540367 4.022723 2.814356 3.286493 1.394487
16 H 2.152644 4.507677 2.601059 4.044483 2.746976
17 H 2.160847 3.793365 3.385686 4.665490 2.600261
18 H 3.531708 5.153757 4.075949 5.442035 4.641860
19 H 2.928889 4.563796 2.887441 4.108885 4.341662
20 H 3.408254 3.739968 4.444793 5.452401 4.433320
21 H 4.055298 4.471534 4.568454 5.483002 5.421083
22 H 3.521303 2.484041 4.168135 4.511907 4.642166
23 H 2.995922 2.944191 3.036685 3.414431 4.423530
24 H 2.066331 3.746438 1.014847 2.054718 3.346553
25 H 3.434167 4.311718 2.087123 1.093746 4.030194
26 H 2.937007 2.857401 2.170265 1.100143 3.732587
27 H 2.767610 3.205711 2.105009 1.092182 2.817645
28 H 2.769334 2.597913 4.160779 4.745763 2.167933
29 H 4.703131 4.670606 5.867531 6.275271 3.407627
30 H 5.439603 6.015294 6.144907 6.413589 3.908769
31 O 4.883978 6.159845 4.923650 5.105522 3.645944
32 H 2.743691 4.486738 2.439008 2.872741 2.155051
33 C 6.193046 7.282323 6.332031 6.459248 4.841135
34 H 6.463511 7.643008 6.781721 7.103149 5.074707
35 H 6.496635 7.223558 6.697560 6.648691 5.077162
36 H 6.900246 8.104192 6.844162 6.908090 5.655786
11 12 13 14 15
11 C 0.000000
12 C 1.391684 0.000000
13 C 2.435971 1.401556 0.000000
14 C 2.797144 2.408157 1.398746 0.000000
15 C 2.410725 2.774412 2.429069 1.404975 0.000000
16 H 3.668490 4.657089 4.936264 4.291120 3.168068
17 H 2.848443 3.962367 4.711568 4.558660 3.614392
18 H 5.199930 6.385177 7.034297 6.629700 5.479946
19 H 5.246908 6.524825 7.035180 6.387195 5.054016
20 H 4.484428 5.768908 6.809131 6.770999 5.700913
21 H 5.814894 7.172899 8.074695 7.793601 6.548318
22 H 4.816664 6.152765 7.161340 7.041384 5.893561
23 H 5.094325 6.466250 7.198708 6.738659 5.416443
24 H 4.580133 5.766671 6.022392 5.145474 3.743016
25 H 5.301675 6.201051 6.119127 5.056878 3.879395
26 H 4.714726 5.790243 6.082467 5.355068 4.147455
27 H 3.892151 4.668668 4.645579 3.786358 2.748339
28 H 1.084294 2.144857 3.411048 3.881277 3.399244
29 H 2.148369 1.086467 2.148556 3.389760 3.860870
30 H 3.408653 2.153447 1.082656 2.172954 3.421483
31 O 4.166447 3.699730 2.452989 1.372902 2.348258
32 H 3.399938 3.858003 3.400508 2.146219 1.083771
33 C 5.066788 4.246542 2.847076 2.406119 3.663920
34 H 5.122881 4.175963 2.834358 2.729623 4.033036
35 H 5.125373 4.177544 2.834277 2.729532 4.034536
36 H 6.038414 5.304265 3.912309 3.280471 4.368662
16 17 18 19 20
16 H 0.000000
17 H 1.760567 0.000000
18 H 2.505660 2.444627 0.000000
19 H 2.519364 3.072883 1.750777 0.000000
20 H 3.785775 2.583005 2.482019 3.067928 0.000000
21 H 4.333905 3.774979 2.525817 2.494194 1.759493
22 H 4.971496 4.143151 4.336160 3.837309 2.488698
23 H 4.256643 4.088763 3.825112 2.676510 3.066950
24 H 2.675274 3.585110 3.612855 2.137422 4.261880
25 H 4.550348 5.463735 5.974523 4.496108 6.298375
26 H 4.688798 5.033935 5.665643 4.281371 5.301655
27 H 4.387103 4.870908 6.073076 4.935345 5.924489
28 H 3.987761 2.742861 4.990546 5.178935 3.805482
29 H 5.520070 4.577309 7.014810 7.311585 6.148303
30 H 5.923497 5.683511 8.024758 8.092610 7.791268
31 O 5.081477 5.676546 7.546586 7.196834 7.965640
32 H 3.120574 4.039494 5.493844 4.822025 6.049636
33 C 6.347063 6.803045 8.788343 8.560445 9.135401
34 H 6.382556 6.721304 8.755518 8.744407 9.142482
35 H 6.961340 7.234573 9.342397 9.073117 9.421802
36 H 6.933977 7.593035 9.423161 9.103878 9.953273
21 22 23 24 25
21 H 0.000000
22 H 2.551784 0.000000
23 H 2.454843 1.758826 0.000000
24 H 4.024120 4.056509 2.628632 0.000000
25 H 6.126145 5.390291 4.074192 2.378558 0.000000
26 H 5.198497 3.893378 2.871947 2.485079 1.779021
27 H 6.224480 5.010629 4.215410 2.950940 1.770355
28 H 5.271496 4.159021 4.773392 4.820353 5.783165
29 H 7.682568 6.578000 7.133706 6.707392 7.196869
30 H 9.113710 8.171723 8.268257 7.083311 7.065275
31 O 8.860433 8.208814 7.715418 5.811066 5.379578
32 H 6.632100 6.161582 5.375247 3.288428 3.193573
33 C 10.148234 9.428779 9.057064 7.230738 6.731028
34 H 10.267643 9.694939 9.419861 7.645540 7.448702
35 H 10.489170 9.513277 9.270735 7.655244 6.987964
36 H 10.858322 10.217750 9.702958 7.695480 7.016890
26 27 28 29 30
26 H 0.000000
27 H 1.772283 0.000000
28 H 4.904288 4.443540 0.000000
29 H 6.640245 5.616752 2.464571 0.000000
30 H 7.077963 5.576985 4.291174 2.461955 0.000000
31 O 6.047668 4.355095 5.250663 4.591386 2.754058
32 H 3.895089 2.501396 4.306656 4.944449 4.307208
33 C 7.359565 5.631528 6.127321 4.901888 2.567688
34 H 8.000058 6.335776 6.138939 4.700851 2.363894
35 H 7.447206 5.708706 6.139038 4.700295 2.359468
36 H 7.861112 6.116893 7.113509 5.989070 3.650927
31 32 33 34 35
31 O 0.000000
32 H 2.529423 0.000000
33 C 1.427455 3.955152 0.000000
34 H 2.090784 4.450684 1.096308 0.000000
35 H 2.090807 4.454580 1.096239 1.790165 0.000000
36 H 2.021347 4.420016 1.090370 1.785051 1.784917
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.538954 -0.124613 1.573223
2 6 0 3.035802 0.095117 1.827480
3 6 0 3.876249 -0.677929 0.808049
4 6 0 3.517785 -0.260998 -0.628113
5 6 0 2.026897 -0.305092 -0.937983
6 6 0 1.053051 0.248288 0.140913
7 8 0 1.628774 -0.729588 -2.013827
8 7 0 1.083092 1.724660 0.020124
9 6 0 0.848992 2.326588 -1.299867
10 6 0 -0.376094 -0.282896 -0.024053
11 6 0 -0.611120 -1.639287 -0.314415
12 6 0 -1.914155 -2.125604 -0.363190
13 6 0 -3.014742 -1.290294 -0.127977
14 6 0 -2.782677 0.058458 0.160991
15 6 0 -1.468141 0.551874 0.210869
16 1 0 0.928029 0.447415 2.280678
17 1 0 1.309930 -1.183556 1.738754
18 1 0 3.271998 -0.234352 2.845778
19 1 0 3.293523 1.162771 1.790883
20 1 0 3.695698 -1.754258 0.929850
21 1 0 4.946698 -0.517871 0.976353
22 1 0 4.024937 -0.877301 -1.375831
23 1 0 3.848758 0.774698 -0.798484
24 1 0 1.935223 2.094540 0.428752
25 1 0 0.763218 3.409191 -1.169885
26 1 0 1.639699 2.127686 -2.038471
27 1 0 -0.093468 1.957056 -1.709836
28 1 0 0.217627 -2.310332 -0.510809
29 1 0 -2.089614 -3.172874 -0.593084
30 1 0 -4.016460 -1.698192 -0.176192
31 8 0 -3.768017 0.980388 0.413997
32 1 0 -1.315687 1.599429 0.443132
33 6 0 -5.127995 0.547778 0.383389
34 1 0 -5.315470 -0.224474 1.138618
35 1 0 -5.399857 0.164022 -0.606844
36 1 0 -5.729321 1.429045 0.608515
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999870 0.015698 -0.002783 -0.002399 Ang= 1.85 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17685552.
NFock= 13 Conv=0.75D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000794389 0.000004693 -0.000492045
2 6 -0.000424557 -0.000231078 0.000379928
3 6 0.000157717 0.000594868 -0.000013656
4 6 0.003107850 -0.002526082 0.002215075
5 6 -0.007438061 0.007380892 -0.006162320
6 6 0.002763811 -0.003152832 0.002207160
7 8 0.002790436 -0.003148468 0.001629350
8 7 -0.000026633 0.000253764 0.000625304
9 6 -0.001798792 0.000045623 -0.000685503
10 6 0.000766393 -0.000220843 0.000214438
11 6 -0.000444893 0.000337550 -0.000059718
12 6 -0.000020753 0.000571198 -0.000065068
13 6 0.000260105 -0.000249778 0.000314518
14 6 -0.000064611 0.000066748 0.000249695
15 6 -0.000135471 0.000969480 0.000937655
16 1 0.000052552 -0.000039059 0.000041796
17 1 -0.000023191 0.000005078 -0.000059646
18 1 -0.000078620 -0.000007889 -0.000166569
19 1 0.000172932 0.000037948 -0.000024093
20 1 0.000040509 0.000077090 0.000037628
21 1 0.000079646 -0.000132755 0.000096351
22 1 0.000033773 0.000221148 0.000092272
23 1 -0.000561239 -0.000565064 -0.000023995
24 1 0.000240919 0.000412532 0.000247713
25 1 0.000101376 -0.000154879 -0.000159516
26 1 0.000476443 -0.000167079 -0.000226621
27 1 0.000173858 -0.000222870 0.000150167
28 1 -0.000169284 0.000410360 0.000188414
29 1 -0.000144147 -0.000090912 -0.000091798
30 1 0.000164963 0.000348811 0.000371137
31 8 -0.000215484 -0.000505465 -0.001022769
32 1 -0.000459233 -0.000259524 -0.000010597
33 6 -0.000140386 0.000196683 -0.000785699
34 1 -0.000030847 0.000068170 0.000070618
35 1 0.000096465 0.000040803 0.000038935
36 1 -0.000097935 -0.000368861 -0.000058542
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
Update second derivatives using D2CorX and points 2 3 4
DE= 1.70D-04 DEPred=-5.22D-04 R=-3.26D-01
Trust test=-3.26D-01 RLast= 2.74D-01 DXMaxT set to 4.24D-01
ITU= -1 1 1 0
Eigenvalues --- 0.00294 0.00382 0.00404 0.00480 0.00536
Eigenvalues --- 0.00626 0.01083 0.01340 0.01515 0.01622
Eigenvalues --- 0.01753 0.01917 0.01950 0.01973 0.01992
Eigenvalues --- 0.02047 0.02199 0.02272 0.02404 0.02436
Eigenvalues --- 0.03224 0.03690 0.04169 0.04654 0.04771
Eigenvalues --- 0.04927 0.05349 0.05596 0.06209 0.06812
Eigenvalues --- 0.07056 0.07519 0.07980 0.07986 0.08148
Eigenvalues --- 0.08549 0.09079 0.09580 0.10273 0.10775
Eigenvalues --- 0.10855 0.12106 0.12165 0.13643 0.14477
Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16021 0.16079 0.16435
Eigenvalues --- 0.17731 0.20531 0.21808 0.22064 0.23369
Eigenvalues --- 0.23595 0.23724 0.24934 0.25170 0.25532
Eigenvalues --- 0.25803 0.26147 0.26687 0.27364 0.28400
Eigenvalues --- 0.29147 0.29858 0.30813 0.32978 0.33969
Eigenvalues --- 0.34336 0.34379 0.34435 0.34510 0.34519
Eigenvalues --- 0.34578 0.34592 0.34602 0.34632 0.34651
Eigenvalues --- 0.34679 0.34727 0.34731 0.34793 0.34838
Eigenvalues --- 0.35183 0.39679 0.39724 0.39780 0.41198
Eigenvalues --- 0.43766 0.44717 0.48806 0.52487 0.53211
Eigenvalues --- 0.54274 0.89638
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-2.12939337D-04.
DidBck=T Rises=F RFO-DIIS coefs: 0.42677 0.57323
R1 2.89904 0.00002 0.00170 -0.00203 -0.00039 2.89865
R2 2.94377 -0.00076 0.00099 -0.00345 -0.00248 2.94129
R3 2.07090 0.00002 -0.00038 0.00098 0.00060 2.07150
R4 2.07114 0.00004 0.00005 0.00007 0.00012 2.07126
R5 2.89269 -0.00011 0.00104 -0.00126 -0.00025 2.89244
R6 2.07119 0.00007 -0.00003 0.00049 0.00045 2.07164
R7 2.07667 0.00000 0.00015 0.00043 0.00059 2.07726
R8 2.90606 0.00001 0.00165 -0.00345 -0.00179 2.90427
R9 2.07519 0.00002 -0.00023 0.00094 0.00071 2.07590
R10 2.06992 0.00005 0.00011 0.00029 0.00040 2.07032
R11 2.87879 -0.00028 -0.00184 0.00200 0.00022 2.87901
R12 2.06674 -0.00010 -0.00043 0.00074 0.00031 2.06705
R13 2.07976 0.00028 -0.00026 0.00157 0.00131 2.08107
R14 2.93889 0.00069 -0.00113 0.00305 0.00195 2.94084
R15 2.31145 0.00034 0.00133 -0.00267 -0.00134 2.31012
R16 2.79984 -0.00043 0.00101 -0.00500 -0.00399 2.79585
R17 2.89802 0.00109 0.00251 -0.00316 -0.00065 2.89737
R18 2.77699 -0.00093 0.00544 -0.01194 -0.00650 2.77049
R19 1.91778 -0.00047 0.00102 -0.00302 -0.00200 1.91578
R20 2.06688 -0.00004 0.00036 -0.00048 -0.00013 2.06675
R21 2.07897 0.00042 -0.00017 0.00181 0.00164 2.08061
R22 2.06392 -0.00009 -0.00117 0.00211 0.00093 2.06486
R23 2.65864 0.00095 -0.00023 -0.00391 -0.00415 2.65449
R24 2.63520 0.00005 -0.00565 0.01346 0.00780 2.64300
R25 2.62990 0.00044 -0.00495 0.01333 0.00838 2.63828
R26 2.04902 -0.00024 0.00223 -0.00045 0.00179 2.05081
R27 2.64856 -0.00003 0.00014 -0.00559 -0.00544 2.64311
R28 2.05313 0.00001 0.00278 -0.00101 0.00177 2.05490
R29 2.64325 -0.00052 -0.00564 0.01385 0.00821 2.65146
R30 2.04592 0.00043 0.00346 -0.00176 0.00170 2.04762
R31 2.65502 -0.00060 -0.00013 -0.00650 -0.00663 2.64839
R32 2.59441 -0.00187 -0.00452 0.00622 0.00171 2.59611
R33 2.04803 0.00015 0.00328 -0.00187 0.00140 2.04943
R34 2.69750 -0.00028 -0.00329 0.00800 0.00470 2.70220
R35 2.07172 0.00006 0.00150 -0.00178 -0.00028 2.07145
R36 2.07159 0.00007 0.00153 -0.00181 -0.00028 2.07131
R37 2.06050 -0.00007 0.00051 -0.00110 -0.00059 2.05991
A1 2.00694 -0.00011 0.00053 -0.00063 -0.00018 2.00675
A2 1.94140 -0.00027 -0.00291 0.00614 0.00324 1.94464
A3 1.89362 0.00032 0.00070 0.00046 0.00121 1.89483
A4 1.86997 0.00020 -0.00179 0.00168 -0.00006 1.86990
A5 1.88071 -0.00014 0.00122 -0.00348 -0.00225 1.87846
A6 1.86538 0.00001 0.00253 -0.00484 -0.00232 1.86306
A7 1.93157 0.00033 0.00153 0.00098 0.00252 1.93409
A8 1.89779 -0.00001 -0.00065 0.00189 0.00125 1.89904
A9 1.94170 -0.00016 -0.00266 0.00315 0.00046 1.94216
A10 1.92689 0.00000 -0.00079 0.00236 0.00158 1.92847
A11 1.91739 -0.00030 -0.00100 -0.00058 -0.00160 1.91579
A12 1.84673 0.00013 0.00362 -0.00809 -0.00446 1.84227
A13 1.93590 -0.00002 -0.00209 0.00281 0.00064 1.93654
A14 1.90799 0.00016 0.00145 -0.00176 -0.00024 1.90775
A15 1.93953 -0.00017 -0.00152 0.00289 0.00135 1.94088
A16 1.90815 0.00002 -0.00040 0.00073 0.00033 1.90848
A17 1.90888 -0.00005 -0.00024 0.00090 0.00071 1.90959
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21 H 0.000000
22 H 2.550584 0.000000
23 H 2.460526 1.757862 0.000000
24 H 3.984530 4.038085 2.591483 0.000000
25 H 6.024251 5.285571 3.936100 2.367175 0.000000
26 H 5.095089 3.776376 2.739829 2.505587 1.778895
27 H 6.169672 4.943876 4.113826 2.950695 1.769626
28 H 5.313299 4.236264 4.805425 4.827030 5.808512
29 H 7.728299 6.650477 7.151001 6.703985 7.237647
30 H 9.146081 8.213860 8.252605 7.069319 7.111488
31 O 8.866799 8.208142 7.661761 5.787501 5.418315
32 H 6.619505 6.137415 5.306207 3.260432 3.209541
33 C 10.158635 9.433188 9.007243 7.208720 6.777727
34 H 10.287039 9.712659 9.377733 7.614689 7.487505
35 H 10.496335 9.515830 9.222635 7.641111 7.042506
36 H 10.861991 10.211301 9.642530 7.669805 7.060101
26 27 28 29 30
26 H 0.000000
27 H 1.771792 0.000000
28 H 4.928356 4.489092 0.000000
29 H 6.677228 5.675928 2.464107 0.000000
30 H 7.115871 5.633033 4.293527 2.465278 0.000000
31 O 6.072836 4.389695 5.252743 4.593581 2.753615
32 H 3.899221 2.511378 4.309824 4.949021 4.311717
33 C 7.390291 5.671730 6.121548 4.893079 2.554453
34 H 8.025920 6.375833 6.131511 4.690701 2.350712
35 H 7.484442 5.754354 6.131855 4.691288 2.347680
36 H 7.887820 6.147860 7.107148 5.979904 3.637457
31 32 33 34 35
31 O 0.000000
32 H 2.533742 0.000000
33 C 1.429945 3.961455 0.000000
34 H 2.093715 4.455716 1.096162 0.000000
35 H 2.093938 4.459548 1.096089 1.791783 0.000000
36 H 2.017177 4.423372 1.090057 1.785350 1.785204
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.543554 -0.207149 1.567966
2 6 0 3.037448 0.024314 1.827870
3 6 0 3.889362 -0.682935 0.771073
4 6 0 3.509061 -0.217182 -0.643290
5 6 0 2.018333 -0.303789 -0.945450
6 6 0 1.048796 0.217428 0.154626
7 8 0 1.626082 -0.624825 -2.057874
8 7 0 1.091847 1.694587 0.083466
9 6 0 0.905257 2.343675 -1.217787
10 6 0 -0.384175 -0.297077 -0.026049
11 6 0 -0.631490 -1.644934 -0.334736
12 6 0 -1.943315 -2.118888 -0.394979
13 6 0 -3.033721 -1.277406 -0.151636
14 6 0 -2.786621 0.068327 0.159181
15 6 0 -1.471180 0.547959 0.219848
16 1 0 0.923061 0.322636 2.300050
17 1 0 1.330011 -1.275566 1.687293
18 1 0 3.283386 -0.346128 2.829909
19 1 0 3.278284 1.096742 1.842738
20 1 0 3.738482 -1.768195 0.849724
21 1 0 4.957228 -0.504274 0.938420
22 1 0 4.032769 -0.777854 -1.422937
23 1 0 3.800448 0.837326 -0.769256
24 1 0 1.922913 2.047969 0.544133
25 1 0 0.846809 3.423422 -1.053881
26 1 0 1.703977 2.147908 -1.949869
27 1 0 -0.038926 2.016277 -1.659679
28 1 0 0.189302 -2.324774 -0.539348
29 1 0 -2.125835 -3.162573 -0.639637
30 1 0 -4.041322 -1.671990 -0.207586
31 8 0 -3.766622 0.994754 0.421233
32 1 0 -1.304366 1.590581 0.467399
33 6 0 -5.129437 0.564076 0.376576
34 1 0 -5.324193 -0.217170 1.120414
35 1 0 -5.398825 0.198285 -0.620940
36 1 0 -5.723031 1.447334 0.612641
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999878 -0.015514 0.000224 0.001976 Ang= -1.79 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17453232.
NFock= 13 Conv=0.89D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000672096 0.001495921 0.000106079
2 6 -0.000750882 -0.000926802 0.000914215
3 6 -0.000386118 0.000389402 -0.001332182
4 6 0.001341347 -0.000190536 -0.000218684
5 6 -0.001251424 -0.001691813 0.001529433
6 6 0.001110580 -0.001187894 0.000295009
7 8 0.000577322 0.000689598 -0.001033796
8 7 -0.000437628 0.000825327 -0.000535763
9 6 -0.000055770 0.000031058 0.000249093
10 6 0.000490825 0.000093389 0.002970551
11 6 0.000690975 0.002864017 -0.000401117
12 6 -0.001014076 -0.001873325 -0.002228433
13 6 0.000484575 -0.001384131 0.002991597
14 6 0.000766758 0.002985700 -0.000264021
15 6 -0.001028512 -0.001433857 -0.001870512
16 1 -0.000349629 -0.000462283 -0.000080693
17 1 -0.000154769 -0.000020350 -0.000038884
18 1 0.000092316 0.000226762 -0.000408980
19 1 0.000290302 0.000209543 -0.000066121
20 1 0.000191772 0.000049159 0.000159943
21 1 -0.000079604 -0.000100488 0.000454095
22 1 -0.000575571 0.000118605 -0.000190519
23 1 -0.000120786 0.000476855 -0.000007987
24 1 0.000429382 -0.000316752 -0.000027093
25 1 0.000089666 -0.000163085 -0.000069404
26 1 -0.000032810 -0.000026197 0.000094239
27 1 0.000088967 -0.000234179 0.000039289
28 1 -0.000145861 0.000051230 0.000530449
29 1 -0.000023021 -0.000440847 0.000460261
30 1 -0.000032540 -0.000345485 0.000060771
31 8 -0.000238758 0.001304048 -0.002323418
32 1 -0.000459306 0.000344252 -0.000273702
33 6 -0.000264123 -0.001594553 0.000441692
34 1 0.000001987 -0.000049128 -0.000038555
35 1 -0.000023229 -0.000081736 -0.000065510
36 1 0.000105546 0.000368578 0.000178657
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 2 3 4 5
DE= -4.28D-04 DEPred=-5.91D-04 R= 7.24D-01
TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 7.1352D-01 7.8622D-01
ITU= 1 -1 1 1 0
Eigenvalues --- 0.00307 0.00363 0.00411 0.00474 0.00528
Eigenvalues --- 0.00651 0.01201 0.01488 0.01547 0.01628
Eigenvalues --- 0.01753 0.01894 0.01953 0.01978 0.01989
Eigenvalues --- 0.02044 0.02199 0.02286 0.02408 0.02450
Eigenvalues --- 0.03319 0.03728 0.04159 0.04651 0.04774
Eigenvalues --- 0.05014 0.05350 0.05748 0.06231 0.06778
Eigenvalues --- 0.07093 0.07522 0.08011 0.08015 0.08268
Eigenvalues --- 0.08674 0.09059 0.09694 0.10278 0.10818
Eigenvalues --- 0.10845 0.12171 0.12357 0.13852 0.14627
Eigenvalues --- 0.15964 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16001 0.16011 0.16112 0.16470
Eigenvalues --- 0.17826 0.20616 0.21994 0.22198 0.23516
Eigenvalues --- 0.23645 0.24591 0.24844 0.25272 0.25505
Eigenvalues --- 0.25965 0.26117 0.26715 0.27342 0.28487
Eigenvalues --- 0.29130 0.30342 0.30783 0.32941 0.33730
Eigenvalues --- 0.34211 0.34339 0.34438 0.34506 0.34519
Eigenvalues --- 0.34569 0.34589 0.34610 0.34633 0.34636
Eigenvalues --- 0.34670 0.34727 0.34738 0.34744 0.34830
Eigenvalues --- 0.34840 0.39680 0.39722 0.39783 0.41156
Eigenvalues --- 0.43869 0.45479 0.50826 0.52614 0.53209
Eigenvalues --- 0.54246 0.89782
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
DidBck=T Rises=F RFO-DIIS coefs: 0.57537 0.18775 0.23688
R1 2.89865 0.00042 0.00087 0.00091 0.00180 2.90045
R2 2.94129 0.00010 0.00146 -0.00036 0.00111 2.94240
R3 2.07150 -0.00008 -0.00041 0.00007 -0.00034 2.07116
R4 2.07126 0.00006 -0.00003 0.00002 -0.00001 2.07125
R5 2.89244 0.00043 0.00054 0.00077 0.00134 2.89378
R6 2.07164 -0.00008 -0.00021 -0.00008 -0.00029 2.07135
R7 2.07726 -0.00014 -0.00019 -0.00035 -0.00053 2.07673
R8 2.90427 0.00036 0.00144 0.00020 0.00164 2.90591
R9 2.07590 -0.00013 -0.00040 -0.00013 -0.00053 2.07537
R10 2.07032 -0.00002 -0.00012 0.00000 -0.00012 2.07020
R11 2.87901 -0.00037 -0.00086 -0.00035 -0.00124 2.87777
R12 2.06705 -0.00003 -0.00031 0.00004 -0.00027 2.06678
R13 2.08107 -0.00042 -0.00066 -0.00047 -0.00114 2.07993
R14 2.94084 0.00017 -0.00130 0.00053 -0.00079 2.94005
R15 2.31012 0.00116 0.00112 0.00056 0.00168 2.31180
R16 2.79585 -0.00022 0.00211 -0.00184 0.00027 2.79612
R17 2.89737 0.00058 0.00131 0.00046 0.00177 2.89914
R18 2.77049 0.00018 0.00501 -0.00262 0.00239 2.77288
R19 1.91578 0.00002 0.00127 -0.00070 0.00057 1.91635
R20 2.06675 0.00005 0.00020 -0.00015 0.00005 2.06680
R21 2.08061 -0.00007 -0.00077 0.00022 -0.00054 2.08006
R22 2.06486 -0.00014 -0.00088 0.00023 -0.00065 2.06421
R23 2.65449 0.00099 0.00167 0.00392 0.00558 2.66008
R24 2.64300 -0.00235 -0.00565 -0.00042 -0.00607 2.63693
R25 2.63828 -0.00230 -0.00560 -0.00023 -0.00584 2.63245
R26 2.05081 -0.00047 0.00016 -0.00156 -0.00139 2.04941
R27 2.64311 0.00112 0.00237 0.00275 0.00513 2.64824
R28 2.05490 -0.00064 0.00040 -0.00201 -0.00161 2.05329
R29 2.65146 -0.00279 -0.00582 -0.00101 -0.00683 2.64463
R30 2.04762 -0.00033 0.00071 -0.00147 -0.00076 2.04686
R31 2.64839 0.00103 0.00276 0.00219 0.00495 2.65334
R32 2.59611 -0.00183 -0.00259 -0.00149 -0.00408 2.59203
R33 2.04943 -0.00045 0.00076 -0.00178 -0.00102 2.04841
R34 2.70220 -0.00119 -0.00336 -0.00063 -0.00399 2.69822
R35 2.07145 -0.00003 0.00074 -0.00054 0.00019 2.07164
R36 2.07131 -0.00001 0.00075 -0.00052 0.00023 2.07154
R37 2.05991 0.00019 0.00046 -0.00007 0.00040 2.06031
A1 2.00675 -0.00003 0.00030 -0.00007 0.00027 2.00703
A2 1.94464 -0.00032 -0.00257 -0.00179 -0.00435 1.94028
A3 1.89483 -0.00012 -0.00023 -0.00046 -0.00071 1.89412
A4 1.86990 0.00033 -0.00071 0.00267 0.00194 1.87185
A5 1.87846 0.00010 0.00146 0.00018 0.00164 1.88009
A6 1.86306 0.00006 0.00203 -0.00052 0.00152 1.86457
A7 1.93409 -0.00014 -0.00044 -0.00019 -0.00061 1.93348
A8 1.89904 0.00005 -0.00080 0.00043 -0.00038 1.89865
A9 1.94216 -0.00004 -0.00130 0.00008 -0.00121 1.94095
A10 1.92847 -0.00017 -0.00100 -0.00131 -0.00232 1.92615
A11 1.91579 0.00013 0.00027 0.00013 0.00040 1.91619
A12 1.84227 0.00018 0.00339 0.00089 0.00428 1.84656
A13 1.93654 0.00011 -0.00113 0.00036 -0.00075 1.93579
A14 1.90775 -0.00004 0.00070 -0.00022 0.00046 1.90821
A15 1.94088 -0.00026 -0.00120 -0.00186 -0.00306 1.93782
A16 1.90848 -0.00008 -0.00030 0.00016 -0.00014 1.90834
A17 1.90959 0.00010 -0.00040 0.00095 0.00053 1.91012
A18 1.85881 0.00017 0.00248 0.00065 0.00314 1.86195
A19 1.99043 -0.00025 -0.00033 -0.00160 -0.00196 1.98846
A20 1.96290 -0.00048 -0.00158 -0.00265 -0.00422 1.95868
A21 1.90708 0.00024 -0.00131 0.00153 0.00023 1.90731
A22 1.87337 0.00050 -0.00016 0.00185 0.00170 1.87507
A23 1.86570 -0.00015 0.00096 0.00040 0.00136 1.86707
A24 1.85730 0.00018 0.00278 0.00075 0.00353 1.86083
A25 2.03797 0.00045 0.00349 0.00120 0.00488 2.04285
A26 2.10525 -0.00044 -0.00167 -0.00087 -0.00221 2.10304
A27 2.13094 0.00005 -0.00058 -0.00017 -0.00042 2.13052
A28 1.93102 -0.00017 0.00119 -0.00205 -0.00088 1.93014
A29 1.88260 0.00024 -0.00103 0.00138 0.00038 1.88298
A30 1.88868 -0.00062 -0.00470 -0.00191 -0.00661 1.88207
A31 1.85695 -0.00002 0.00179 0.00147 0.00326 1.86021
A32 1.96772 0.00023 0.00256 -0.00109 0.00148 1.96919
A33 1.93539 0.00037 0.00015 0.00237 0.00254 1.93793
A34 2.07262 0.00088 -0.00338 0.00228 -0.00099 2.07163
A35 1.92839 -0.00002 -0.00358 0.00165 -0.00176 1.92663
A36 1.93191 -0.00069 -0.00761 0.00054 -0.00693 1.92498
A37 1.88692 0.00010 -0.00029 0.00030 0.00001 1.88692
A38 2.00327 -0.00011 -0.00215 0.00046 -0.00168 2.00158
A39 1.91374 0.00032 -0.00052 0.00203 0.00151 1.91526
A40 1.89016 -0.00015 0.00053 -0.00139 -0.00086 1.88930
A41 1.88624 -0.00011 0.00114 -0.00087 0.00027 1.88651
A42 1.88040 -0.00008 0.00146 -0.00065 0.00082 1.88121
A43 2.10882 -0.00053 -0.00014 -0.00119 -0.00132 2.10750
A44 2.09776 0.00084 0.00045 0.00144 0.00189 2.09965
A45 2.07321 -0.00032 -0.00063 -0.00070 -0.00134 2.07188
A46 2.09516 0.00034 0.00000 0.00130 0.00130 2.09646
A47 2.10524 -0.00029 -0.00327 0.00110 -0.00217 2.10308
A48 2.08272 -0.00004 0.00329 -0.00238 0.00091 2.08363
A49 2.11856 -0.00026 0.00054 -0.00148 -0.00095 2.11762
A50 2.08662 0.00011 0.00242 -0.00106 0.00136 2.08799
A51 2.07799 0.00015 -0.00296 0.00254 -0.00042 2.07758
A52 2.06949 -0.00001 -0.00028 0.00028 0.00000 2.06949
A53 2.09080 0.00014 -0.00162 0.00158 -0.00004 2.09076
A54 2.12290 -0.00013 0.00189 -0.00186 0.00004 2.12293
A55 2.09802 0.00022 -0.00058 0.00127 0.00068 2.09870
A56 2.16930 0.00015 0.00349 -0.00242 0.00107 2.17037
A57 2.01586 -0.00037 -0.00291 0.00115 -0.00175 2.01411
A58 2.11193 0.00003 0.00092 -0.00069 0.00022 2.11215
A59 2.09606 -0.00008 0.00328 -0.00235 0.00094 2.09700
A60 2.07518 0.00005 -0.00421 0.00304 -0.00117 2.07401
A61 2.06099 0.00132 0.00070 0.00403 0.00473 2.06572
A62 1.94206 -0.00016 0.00016 -0.00031 -0.00015 1.94192
A63 1.94246 -0.00026 -0.00013 -0.00045 -0.00058 1.94188
A64 1.84230 0.00067 0.00461 -0.00107 0.00354 1.84584
A65 1.91351 0.00000 -0.00281 0.00157 -0.00124 1.91227
A66 1.91112 -0.00013 -0.00083 0.00006 -0.00077 1.91035
A67 1.91098 -0.00010 -0.00080 0.00011 -0.00068 1.91030
D1 -0.97705 -0.00006 -0.00017 -0.00094 -0.00112 -0.97817
D2 -3.10071 0.00021 0.00187 0.00053 0.00240 -3.09831
D3 1.15983 -0.00002 -0.00103 -0.00085 -0.00188 1.15795
D4 -3.10873 -0.00023 0.00260 -0.00304 -0.00046 -3.10919
D5 1.05079 0.00004 0.00464 -0.00157 0.00307 1.05385
D6 -0.97186 -0.00019 0.00174 -0.00295 -0.00122 -0.97308
D7 1.12764 -0.00004 0.00175 -0.00109 0.00065 1.12828
D8 -0.99603 0.00023 0.00379 0.00038 0.00417 -0.99186
D9 -3.01867 0.00000 0.00089 -0.00100 -0.00011 -3.01879
D10 0.80935 0.00001 -0.00689 0.00242 -0.00449 0.80485
D11 -1.21517 -0.00001 -0.00909 0.00098 -0.00813 -1.22330
D12 2.97311 -0.00023 -0.00609 -0.00156 -0.00766 2.96544
D13 2.98088 -0.00017 -0.01058 0.00213 -0.00847 2.97241
D14 0.95636 -0.00019 -0.01278 0.00068 -0.01211 0.94425
D15 -1.13855 -0.00041 -0.00978 -0.00186 -0.01164 -1.15019
D16 -1.30429 0.00010 -0.00787 0.00293 -0.00497 -1.30926
D17 2.95438 0.00009 -0.01007 0.00148 -0.00860 2.94577
D18 0.85946 -0.00014 -0.00708 -0.00106 -0.00813 0.85133
D19 0.99091 0.00004 0.00410 -0.00040 0.00372 0.99463
D20 -1.11514 0.00009 0.00474 -0.00069 0.00407 -1.11108
D21 3.12067 0.00005 0.00198 -0.00024 0.00176 3.12243
D22 3.09721 -0.00011 0.00215 -0.00086 0.00130 3.09850
D23 0.99116 -0.00005 0.00279 -0.00114 0.00165 0.99280
D24 -1.05621 -0.00009 0.00003 -0.00070 -0.00066 -1.05688
D25 -1.16124 0.00009 0.00585 -0.00047 0.00539 -1.15585
D26 3.01589 0.00015 0.00649 -0.00075 0.00574 3.02163
D27 0.96852 0.00011 0.00373 -0.00030 0.00343 0.97195
D28 -0.90450 0.00011 -0.00047 0.00005 -0.00039 -0.90489
D29 -3.04285 0.00001 0.00125 0.00091 0.00217 -3.04068
D30 1.18194 -0.00008 -0.00039 0.00061 0.00023 1.18216
D31 1.20112 0.00008 -0.00051 0.00011 -0.00039 1.20073
D32 -0.93723 -0.00002 0.00120 0.00097 0.00217 -0.93505
D33 -2.99563 -0.00011 -0.00043 0.00066 0.00023 -2.99539
D34 -3.05241 0.00029 0.00207 0.00152 0.00361 -3.04881
D35 1.09243 0.00019 0.00379 0.00238 0.00617 1.09859
D36 -0.96597 0.00011 0.00215 0.00207 0.00422 -0.96175
D37 0.78227 -0.00003 -0.00571 0.00274 -0.00295 0.77931
D38 -2.50027 0.00041 0.01182 0.00395 0.01575 -2.48452
D39 2.96887 -0.00045 -0.00811 -0.00039 -0.00849 2.96038
D40 -0.31367 -0.00001 0.00942 0.00081 0.01022 -0.30345
D41 -1.32738 -0.00007 -0.00453 0.00152 -0.00298 -1.33036
D42 1.67327 0.00037 0.01301 0.00273 0.01573 1.68900
D43 -0.70866 -0.00012 0.00905 -0.00396 0.00508 -0.70358
D44 1.33174 0.00006 0.00948 -0.00255 0.00693 1.33867
D45 -2.82635 0.00064 0.01248 0.00073 0.01320 -2.81315
D46 2.57611 -0.00053 -0.00867 -0.00513 -0.01380 2.56231
D47 -1.66667 -0.00034 -0.00824 -0.00371 -0.01195 -1.67862
D48 0.45843 0.00023 -0.00524 -0.00043 -0.00568 0.45275
D49 2.95286 0.00003 0.01098 -0.01682 -0.00586 2.94700
D50 0.69374 0.00025 0.02845 -0.02143 0.00701 0.70076
D51 0.88041 0.00011 0.00916 -0.01591 -0.00674 0.87367
D52 -1.37871 0.00034 0.02663 -0.02052 0.00613 -1.37258
D53 -1.26512 -0.00038 0.00475 -0.01694 -0.01220 -1.27732
D54 2.75895 -0.00015 0.02222 -0.02155 0.00067 2.75961
D55 -1.36536 0.00011 -0.01094 -0.00778 -0.01871 -1.38407
D56 1.68680 -0.00001 -0.01460 -0.01374 -0.02834 1.65845
D57 0.77621 -0.00039 -0.01109 -0.01245 -0.02354 0.75267
D58 -2.45482 -0.00051 -0.01475 -0.01841 -0.03317 -2.48798
D59 2.85631 -0.00001 -0.00694 -0.00966 -0.01661 2.83970
D60 -0.37471 -0.00014 -0.01061 -0.01563 -0.02624 -0.40095
D61 3.02282 0.00010 -0.01376 0.01852 0.00479 3.02761
D62 -1.14878 -0.00008 -0.01470 0.01726 0.00259 -1.14619
D63 0.97021 -0.00001 -0.01468 0.01827 0.00363 0.97383
D64 -1.00286 0.00018 -0.02932 0.02365 -0.00570 -1.00856
D65 1.10873 0.00000 -0.03026 0.02239 -0.00790 1.10082
D66 -3.05547 0.00007 -0.03024 0.02340 -0.00687 -3.06234
D67 3.05608 0.00008 -0.00242 0.00041 -0.00201 3.05408
D68 -0.09762 0.00016 0.00036 0.00274 0.00311 -0.09451
D69 0.00269 0.00015 0.00113 0.00618 0.00731 0.01000
D70 3.13217 0.00022 0.00391 0.00851 0.01243 -3.13858
D71 -3.05605 -0.00010 0.00073 -0.00253 -0.00180 -3.05785
D72 0.07961 -0.00016 -0.00013 -0.00257 -0.00268 0.07693
D73 -0.00208 -0.00024 -0.00283 -0.00841 -0.01123 -0.01332
D74 3.13358 -0.00029 -0.00369 -0.00844 -0.01212 3.12146
D75 -0.00125 0.00004 0.00130 -0.00002 0.00127 0.00002
D76 3.13617 0.00001 0.00014 0.00120 0.00134 3.13751
D77 -3.13089 -0.00003 -0.00143 -0.00235 -0.00377 -3.13466
D78 0.00653 -0.00006 -0.00259 -0.00112 -0.00370 0.00283
D79 -0.00084 -0.00014 -0.00201 -0.00398 -0.00599 -0.00683
D80 3.13909 -0.00004 -0.00162 -0.00125 -0.00287 3.13622
D81 -3.13827 -0.00011 -0.00088 -0.00519 -0.00606 3.13885
D82 0.00165 -0.00002 -0.00049 -0.00246 -0.00294 -0.00130
D83 0.00145 0.00005 0.00031 0.00178 0.00209 0.00355
D84 -3.13918 0.00012 0.00196 0.00142 0.00338 -3.13580
D85 -3.13844 -0.00005 -0.00009 -0.00100 -0.00109 -3.13953
D86 0.00412 0.00002 0.00156 -0.00136 0.00020 0.00432
D87 0.00001 0.00014 0.00213 0.00446 0.00660 0.00660
D88 -3.13572 0.00020 0.00294 0.00451 0.00746 -3.12826
D89 3.14072 0.00008 0.00064 0.00478 0.00542 -3.13705
D90 0.00499 0.00014 0.00145 0.00483 0.00629 0.01128
D91 0.00088 -0.00003 -0.00086 0.00016 -0.00069 0.00019
D92 -3.13979 0.00003 0.00072 -0.00018 0.00054 -3.13925
D93 1.06929 -0.00016 -0.00119 0.00021 -0.00098 1.06830
D94 -1.07051 0.00014 0.00240 -0.00127 0.00113 -1.06938
D95 3.14096 0.00000 0.00066 -0.00053 0.00013 3.14109
RMS Force 0.000456 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.186054 -1.475491 -0.888116
2 6 0 -0.468041 -2.779688 -1.364558
3 6 0 -0.019271 -3.124303 -2.787508
4 6 0 1.512599 -3.230789 -2.869282
5 6 0 2.246875 -2.022743 -2.303121
6 6 0 1.742091 -1.461739 -0.942607
7 8 0 3.265684 -1.608373 -2.838764
8 7 0 2.241619 -2.380253 0.104363
9 6 0 3.663949 -2.740913 0.105049
10 6 0 2.208683 -0.023704 -0.681866
11 6 0 2.170963 0.941964 -1.705362
12 6 0 2.498355 2.267328 -1.428310
13 6 0 2.869920 2.671933 -0.139077
14 6 0 2.899568 1.713869 0.880614
15 6 0 2.566463 0.377852 0.605729
16 1 0 -0.105162 -1.239904 0.141900
17 1 0 -0.177054 -0.654044 -1.516382
18 1 0 -1.557230 -2.662917 -1.325946
19 1 0 -0.232266 -3.612972 -0.687980
20 1 0 -0.366936 -2.343765 -3.477446
21 1 0 -0.468675 -4.064829 -3.124514
22 1 0 1.862997 -3.376080 -3.895085
23 1 0 1.847077 -4.108245 -2.295147
24 1 0 1.667114 -3.214894 0.145515
25 1 0 3.866445 -3.323986 1.007940
26 1 0 3.989144 -3.330159 -0.765943
27 1 0 4.274037 -1.835585 0.142021
28 1 0 1.894052 0.662342 -2.715946
29 1 0 2.470288 3.005491 -2.225133
30 1 0 3.124362 3.708134 0.047379
31 8 0 3.238497 1.979749 2.182859
32 1 0 2.584959 -0.342709 1.415325
33 6 0 3.585813 3.319652 2.533205
34 1 0 2.750887 4.006843 2.353034
35 1 0 4.467643 3.659861 1.977950
36 1 0 3.814208 3.297297 3.599046
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534851 0.000000
3 C 2.523575 1.531321 0.000000
4 C 2.960712 2.527968 1.537742 0.000000
5 C 2.559044 2.970629 2.565830 1.522851 0.000000
6 C 1.557051 2.607627 3.044696 2.625697 1.555806
7 O 3.647849 4.181623 3.618231 2.388822 1.223351
8 N 2.455393 3.107979 3.745417 3.177648 2.433890
9 C 3.831895 4.385726 4.698934 3.703368 2.884986
10 C 2.498250 3.902098 4.360186 3.943947 2.574118
11 C 3.232931 4.575061 4.743700 4.381783 3.025321
12 C 4.432521 5.854566 6.103732 5.768658 4.385573
13 C 4.996530 6.508760 6.996997 6.643679 5.206847
14 C 4.545721 6.047615 6.736665 6.358856 4.952217
15 C 3.366422 4.802115 5.519526 5.119436 3.785023
16 H 1.096011 2.184498 3.484217 3.955754 3.481816
17 H 1.096057 2.150834 2.782596 3.365246 2.892703
18 H 2.154232 1.096111 2.171258 3.482558 3.979436
19 H 2.187206 1.098958 2.166145 2.819343 3.359114
20 H 2.786455 2.159757 1.098238 2.165485 2.883419
21 H 3.483506 2.179227 1.095502 2.164766 3.495570
22 H 3.932715 3.491847 2.198420 1.093691 2.124437
23 H 3.416157 2.826806 2.166521 1.100652 2.123492
24 H 2.507479 2.651153 3.384483 3.018796 2.784450
25 H 4.534009 4.971195 5.435447 4.536753 3.908882
26 H 4.232991 4.530768 4.494051 3.250722 2.666037
27 H 4.231129 5.064426 5.354944 4.317416 3.181687
28 H 3.290676 4.387859 4.243184 3.914778 2.739451
29 H 5.204281 6.545432 6.639921 6.342183 5.033800
30 H 6.031482 7.549223 8.037488 7.697620 6.256021
31 O 5.539582 6.998202 7.833833 7.460064 6.093216
32 H 3.513371 4.794520 5.673014 5.277198 4.094345
33 C 6.801264 8.296279 9.101163 8.740330 7.329665
34 H 6.865814 8.380871 9.216952 9.010509 7.634771
35 H 7.274488 8.775029 9.426922 8.927990 7.453279
36 H 7.488500 8.938947 9.834663 9.473784 8.099071
6 7 8 9 10
6 C 0.000000
7 O 2.436853 0.000000
8 N 1.479642 3.210374 0.000000
9 C 2.535233 3.179197 1.467344 0.000000
10 C 1.534157 2.877609 2.484464 3.181235 0.000000
11 C 2.558029 2.997871 3.783810 4.366941 1.407652
12 C 3.835855 4.195145 4.900511 5.365844 2.426916
13 C 4.359461 5.076018 5.096921 5.476219 2.828129
14 C 3.840361 5.000511 4.218684 4.585942 2.436765
15 C 2.541855 4.037144 2.822062 3.343927 1.395404
16 H 2.153534 4.514724 2.609442 4.057165 2.740732
17 H 2.159793 3.809446 3.384758 4.662334 2.604896
18 H 3.532038 5.163446 4.069022 5.414290 4.643532
19 H 2.930993 4.569457 2.875328 4.070611 4.340635
20 H 3.413411 3.760937 4.431168 5.407405 4.453287
21 H 4.052688 4.478980 4.539729 5.409381 5.428210
22 H 3.520859 2.491613 4.138915 4.432599 4.656469
23 H 2.973950 2.925290 2.983164 3.306291 4.406462
24 H 2.064747 3.747299 1.014088 2.052717 3.340890
25 H 3.432998 4.254570 2.084980 1.093705 4.061462
26 H 2.927705 2.790077 2.171082 1.100722 3.756295
27 H 2.779736 3.154914 2.104472 1.092333 2.868342
28 H 2.771199 2.655675 4.163211 4.761585 2.169593
29 H 4.704391 4.721964 5.872400 6.314724 3.409713
30 H 5.442273 6.051037 6.152311 6.471838 3.911123
31 O 4.883810 6.171876 4.931888 5.175225 3.644309
32 H 2.742717 4.490274 2.447057 2.938099 2.154427
33 C 6.192114 7.296983 6.339956 6.529356 4.838512
34 H 6.464078 7.664883 6.790498 7.170727 5.074437
35 H 6.495311 7.238765 6.704363 6.717409 5.074068
36 H 6.897007 8.112452 6.849848 6.977863 5.650926
11 12 13 14 15
11 C 0.000000
12 C 1.393031 0.000000
13 C 2.436100 1.401388 0.000000
14 C 2.795349 2.407991 1.399477 0.000000
15 C 2.411594 2.777062 2.430973 1.404088 0.000000
16 H 3.654267 4.641609 4.922655 4.277719 3.157507
17 H 2.845371 3.962320 4.716263 4.562697 3.618708
18 H 5.199860 6.384792 7.033416 6.624818 5.475627
19 H 5.249572 6.525512 7.030283 6.375273 5.043138
20 H 4.514114 5.802674 6.839530 6.791696 5.717022
21 H 5.835208 7.195595 8.089685 7.796118 6.547074
22 H 4.851313 6.191665 7.190268 7.056158 5.902897
23 H 5.094836 6.467109 7.187882 6.714924 5.390516
24 H 4.578108 5.763909 6.015186 5.133421 3.732084
25 H 5.332447 6.250582 6.185446 5.131378 3.944025
26 H 4.737017 5.830356 6.137649 5.416692 4.201768
27 H 3.943416 4.738448 4.729512 3.877281 2.833750
28 H 1.084503 2.144567 3.410429 3.879692 3.400969
29 H 2.148931 1.086554 2.150023 3.390905 3.863615
30 H 3.410685 2.155334 1.083153 2.172995 3.422540
31 O 4.163519 3.697440 2.450787 1.371644 2.346283
32 H 3.400069 3.860836 3.403738 2.148117 1.083973
33 C 5.061685 4.240702 2.841326 2.404273 3.661752
34 H 5.118631 4.169922 2.829624 2.729076 4.031955
35 H 5.121376 4.173710 2.830287 2.729449 4.033492
36 H 6.031965 5.297794 3.905935 3.276230 4.363482
16 17 18 19 20
16 H 0.000000
17 H 1.760198 0.000000
18 H 2.507596 2.444734 0.000000
19 H 2.517202 3.073199 1.750753 0.000000
20 H 3.792980 2.595570 2.479437 3.067596 0.000000
21 H 4.333797 3.782140 2.526886 2.489329 1.759822
22 H 4.973344 4.150846 4.336707 3.838199 2.492529
23 H 4.240025 4.078613 3.823301 2.674313 3.068074
24 H 2.653594 3.566624 3.586959 2.112066 4.245241
25 H 4.568051 5.463577 5.941405 4.445120 6.245081
26 H 4.685797 5.008189 5.614364 4.231591 5.225004
27 H 4.419527 4.894747 6.069850 4.914750 5.907404
28 H 3.972742 2.731538 4.990069 5.187695 3.837789
29 H 5.500834 4.571974 7.011440 7.312366 6.183257
30 H 5.909470 5.689753 8.024563 8.087416 7.825538
31 O 5.070674 5.682185 7.540892 7.180977 7.983168
32 H 3.108589 4.039870 5.482304 4.801590 6.054512
33 C 6.334918 6.807979 8.782657 8.544883 9.155678
34 H 6.369811 6.728230 8.751027 8.729750 9.167636
35 H 6.949052 7.238324 9.337684 9.060376 9.443412
36 H 6.920948 7.596767 9.414460 9.083191 9.968966
21 22 23 24 25
21 H 0.000000
22 H 2.550461 0.000000
23 H 2.460171 1.759580 0.000000
24 H 3.997133 4.048556 2.605243 0.000000
25 H 6.034839 5.296808 3.950100 2.364896 0.000000
26 H 5.096543 3.783404 2.744510 2.497171 1.778131
27 H 6.175200 4.948178 4.122487 2.949330 1.769542
28 H 5.300523 4.207159 4.789340 4.824149 5.800730
29 H 7.709463 6.624349 7.141326 6.705092 7.243224
30 H 9.131800 8.204886 8.259217 7.075416 7.136110
31 O 8.857101 8.216953 7.684546 5.796924 5.468487
32 H 6.617325 6.158168 5.337727 3.271743 3.270502
33 C 10.147867 9.440542 9.028280 7.216838 6.822251
34 H 10.272341 9.712616 9.395590 7.628970 7.536233
35 H 10.491577 9.527916 9.245009 7.646112 7.076473
36 H 10.851278 10.222681 9.667118 7.677599 7.110411
26 27 28 29 30
26 H 0.000000
27 H 1.771811 0.000000
28 H 4.912432 4.480173 0.000000
29 H 6.676573 5.682689 2.462376 0.000000
30 H 7.137711 5.662467 4.292607 2.466948 0.000000
31 O 6.119969 4.449060 5.247988 4.590500 2.749658
32 H 3.956580 2.589009 4.307537 4.947376 4.309473
33 C 7.434180 5.724324 6.121841 4.897436 2.557965
34 H 8.068017 6.429816 6.133059 4.694791 2.354730
35 H 7.524512 5.797245 6.135238 4.699312 2.352411
36 H 7.937689 6.205558 7.106976 5.984341 3.641293
31 32 33 34 35
31 O 0.000000
32 H 2.531804 0.000000
33 C 1.427835 3.957809 0.000000
34 H 2.091850 4.452576 1.096264 0.000000
35 H 2.091785 4.458880 1.096210 1.791183 0.000000
36 H 2.018158 4.419201 1.090266 1.785120 1.785045
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.524791 -0.167170 1.571449
2 6 0 3.019569 0.054209 1.840518
3 6 0 3.873131 -0.687151 0.807677
4 6 0 3.513425 -0.245222 -0.620594
5 6 0 2.024931 -0.319122 -0.933641
6 6 0 1.047169 0.231394 0.144063
7 8 0 1.639926 -0.674488 -2.039116
8 7 0 1.095762 1.706853 0.044056
9 6 0 0.933011 2.329377 -1.274683
10 6 0 -0.386323 -0.285638 -0.033188
11 6 0 -0.631267 -1.638295 -0.336180
12 6 0 -1.938430 -2.116632 -0.391442
13 6 0 -3.032996 -1.275476 -0.150049
14 6 0 -2.789663 0.067502 0.159360
15 6 0 -1.473238 0.552111 0.219688
16 1 0 0.907373 0.387325 2.287390
17 1 0 1.298970 -1.230179 1.714128
18 1 0 3.252273 -0.298963 2.851743
19 1 0 3.270887 1.124011 1.831971
20 1 0 3.706410 -1.768128 0.906770
21 1 0 4.940685 -0.516120 0.984322
22 1 0 4.037492 -0.832758 -1.379749
23 1 0 3.820639 0.801733 -0.765308
24 1 0 1.926859 2.064792 0.501803
25 1 0 0.879744 3.412817 -1.134997
26 1 0 1.742880 2.113222 -1.988110
27 1 0 -0.005596 1.998944 -1.725265
28 1 0 0.192063 -2.315653 -0.534829
29 1 0 -2.118599 -3.161299 -0.629788
30 1 0 -4.039236 -1.672639 -0.204486
31 8 0 -3.769175 0.990895 0.422629
32 1 0 -1.310608 1.593282 0.473678
33 6 0 -5.131395 0.565025 0.381377
34 1 0 -5.326320 -0.216462 1.125069
35 1 0 -5.403496 0.199175 -0.615514
36 1 0 -5.725050 1.448202 0.618552
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999969 0.007767 0.001331 0.000600 Ang= 0.91 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17540172.
NFock= 13 Conv=0.55D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000092510 0.000270631 -0.000086106
2 6 -0.000223238 -0.000168690 0.000196762
3 6 -0.000080088 0.000075421 -0.000225382
4 6 0.000461311 -0.000156347 0.000125284
5 6 -0.000609333 0.000187537 -0.000455190
6 6 0.000459582 -0.000846008 0.000510142
7 8 0.000125476 -0.000190328 0.000019146
8 7 -0.000002341 0.000392421 -0.000372671
9 6 -0.000494804 0.000266373 0.000267252
10 6 -0.000074883 0.000563023 0.000331838
11 6 0.000173650 0.000462299 0.000213789
12 6 -0.000162658 -0.000449947 -0.000081917
13 6 -0.000072995 -0.000520874 0.000361848
14 6 0.000213228 0.000559427 -0.000088635
15 6 0.000042320 -0.000241227 -0.000536449
16 1 -0.000071334 -0.000075318 0.000012665
17 1 -0.000022607 -0.000000054 0.000024323
18 1 0.000019843 0.000070908 -0.000077477
19 1 0.000073982 0.000037326 -0.000047416
20 1 0.000062137 0.000007074 0.000048408
21 1 0.000000346 -0.000031544 0.000086240
22 1 -0.000088931 0.000077887 -0.000013828
23 1 -0.000077831 0.000064336 0.000057898
24 1 0.000078152 -0.000045926 0.000031516
25 1 0.000028335 -0.000060819 -0.000049683
26 1 0.000123226 -0.000027167 -0.000016834
27 1 0.000063898 0.000170184 0.000093564
28 1 0.000026614 0.000028718 0.000101581
29 1 0.000020452 -0.000073140 0.000035060
30 1 0.000021968 -0.000018041 0.000064750
31 8 -0.000098754 0.000150888 -0.000536774
32 1 0.000064646 -0.000202132 -0.000047584
33 6 -0.000094634 -0.000368036 0.000064702
34 1 -0.000007576 0.000014616 -0.000016819
35 1 0.000008911 -0.000004393 -0.000031125
36 1 0.000021418 0.000080923 0.000037120
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 2 3 4 5 6
DE= -9.54D-05 DEPred=-1.12D-04 R= 8.53D-01
TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 1.2000D+00 2.6623D-01
ITU= 1 1 -1 1 1 0
Eigenvalues --- 0.00335 0.00407 0.00460 0.00476 0.00608
Eigenvalues --- 0.00648 0.01303 0.01483 0.01601 0.01661
Eigenvalues --- 0.01754 0.01886 0.01951 0.01987 0.02019
Eigenvalues --- 0.02091 0.02200 0.02284 0.02412 0.02491
Eigenvalues --- 0.03328 0.03753 0.04126 0.04663 0.04755
Eigenvalues --- 0.04936 0.05359 0.05680 0.06108 0.06778
Eigenvalues --- 0.07064 0.07519 0.07983 0.07998 0.08517
Eigenvalues --- 0.08667 0.09143 0.09630 0.10306 0.10799
Eigenvalues --- 0.10842 0.12161 0.12356 0.13634 0.14641
Eigenvalues --- 0.15855 0.15991 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16005 0.16074 0.16218 0.16512
Eigenvalues --- 0.17829 0.20337 0.21924 0.22738 0.23299
Eigenvalues --- 0.23622 0.23887 0.24816 0.25278 0.25626
Eigenvalues --- 0.26233 0.26691 0.27054 0.27339 0.28857
Eigenvalues --- 0.29242 0.30074 0.31052 0.32766 0.33671
Eigenvalues --- 0.34082 0.34343 0.34436 0.34448 0.34519
Eigenvalues --- 0.34531 0.34586 0.34601 0.34632 0.34645
Eigenvalues --- 0.34677 0.34712 0.34727 0.34785 0.34836
Eigenvalues --- 0.34888 0.39668 0.39737 0.39758 0.40706
Eigenvalues --- 0.43894 0.45146 0.49586 0.52525 0.53208
Eigenvalues --- 0.54184 0.89792
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
DidBck=F Rises=F RFO-DIIS coefs: 0.54269 0.19683 0.10453 0.15594
R1 2.90045 0.00004 -0.00026 0.00132 0.00107 2.90152
R2 2.94240 0.00011 0.00041 -0.00001 0.00040 2.94280
R3 2.07116 0.00001 -0.00011 0.00005 -0.00006 2.07110
R4 2.07125 -0.00001 -0.00001 0.00005 0.00004 2.07129
R5 2.89378 0.00003 -0.00026 0.00108 0.00083 2.89461
R6 2.07135 -0.00002 0.00001 -0.00014 -0.00013 2.07122
R7 2.07673 -0.00004 0.00013 -0.00045 -0.00031 2.07642
R8 2.90591 0.00003 0.00017 0.00035 0.00051 2.90642
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31 O 4.881878 6.156202 4.921628 5.114729 3.641933
32 H 2.739580 4.470238 2.433033 2.871843 2.152092
33 C 6.191314 7.286083 6.330454 6.472071 4.837854
34 H 6.464688 7.663299 6.778885 7.115888 5.074856
35 H 6.495119 7.227282 6.700943 6.670969 5.074073
36 H 6.895255 8.096009 6.837756 6.911461 5.649673
11 12 13 14 15
11 C 0.000000
12 C 1.391788 0.000000
13 C 2.435398 1.402426 0.000000
14 C 2.794078 2.407489 1.397827 0.000000
15 C 2.410917 2.777082 2.430649 1.404879 0.000000
16 H 3.637588 4.627271 4.921982 4.291503 3.174598
17 H 2.821338 3.942797 4.711934 4.570259 3.628094
18 H 5.179715 6.365862 7.029188 6.634285 5.486930
19 H 5.241183 6.517180 7.029121 6.381640 5.050448
20 H 4.503061 5.792547 6.837060 6.794379 5.719650
21 H 5.829674 7.189784 8.088739 7.798891 6.549554
22 H 4.863479 6.201902 7.194327 7.053699 5.898188
23 H 5.103435 6.473586 7.188988 6.710793 5.384336
24 H 4.581830 5.767298 6.019000 5.138341 3.736225
25 H 5.343083 6.254798 6.173016 5.104569 3.916781
26 H 4.730124 5.809649 6.093037 5.356022 4.144831
27 H 3.957347 4.736428 4.693139 3.810423 2.766257
28 H 1.083956 2.142737 3.409398 3.877878 3.399570
29 H 2.147260 1.085929 2.150954 3.389917 3.863006
30 H 3.410026 2.156566 1.082830 2.170663 3.421640
31 O 4.160953 3.695914 2.448186 1.370369 2.345449
32 H 3.398881 3.860492 3.403311 2.149391 1.083626
33 C 5.061659 4.242647 2.842270 2.404509 3.661722
34 H 5.119218 4.172037 2.831082 2.729504 4.032232
35 H 5.122265 4.176932 2.831931 2.729726 4.034261
36 H 6.031673 5.299636 3.906844 3.276642 4.363061
16 17 18 19 20
16 H 0.000000
17 H 1.760305 0.000000
18 H 2.506605 2.443360 0.000000
19 H 2.514748 3.072967 1.752001 0.000000
20 H 3.793172 2.597322 2.478620 3.067822 0.000000
21 H 4.331667 3.782962 2.525008 2.487863 1.760791
22 H 4.973271 4.153206 4.334885 3.837048 2.490912
23 H 4.237137 4.078915 3.822650 2.672815 3.068264
24 H 2.669604 3.576434 3.602206 2.124403 4.247020
25 H 4.562231 5.463210 5.949534 4.456250 6.256946
26 H 4.691442 5.016655 5.651315 4.276359 5.260803
27 H 4.403882 4.894134 6.080733 4.932152 5.937633
28 H 3.943446 2.688737 4.953740 5.171508 3.816247
29 H 5.478555 4.543839 6.982323 7.298726 6.167840
30 H 5.908284 5.685509 8.019885 8.085709 7.823363
31 O 5.093033 5.696278 7.559479 7.191565 7.988738
32 H 3.138210 4.056818 5.504199 4.814737 6.060193
33 C 6.353466 6.821007 8.798971 8.553693 9.162157
34 H 6.383293 6.742931 8.765793 8.735832 9.180000
35 H 6.965250 7.244822 9.348523 9.068782 9.442829
36 H 6.944617 7.613948 9.436821 9.094649 9.977437
21 22 23 24 25
21 H 0.000000
22 H 2.549636 0.000000
23 H 2.461383 1.760686 0.000000
24 H 3.997104 4.037225 2.589729 0.000000
25 H 6.052522 5.317222 3.970374 2.358835 0.000000
26 H 5.152282 3.828826 2.805023 2.502899 1.777362
27 H 6.214121 5.005346 4.173791 2.949075 1.769300
28 H 5.289410 4.228562 4.804424 4.826583 5.824067
29 H 7.699934 6.638815 7.150677 6.707374 7.253825
30 H 9.130876 8.209469 8.260321 7.078735 7.121375
31 O 8.861609 8.208997 7.675125 5.800788 5.424675
32 H 6.621696 6.147367 5.325355 3.274972 3.222039
33 C 10.152799 9.435654 9.020804 7.220239 6.780464
34 H 10.280774 9.715939 9.392078 7.631231 7.492834
35 H 10.492589 9.520610 9.238903 7.652026 7.049481
36 H 10.857355 10.214157 9.656046 7.680007 7.058355
26 27 28 29 30
26 H 0.000000
27 H 1.771871 0.000000
28 H 4.929903 4.520263 0.000000
29 H 6.665340 5.693413 2.460089 0.000000
30 H 7.089464 5.622662 4.291865 2.469176 0.000000
31 O 6.041959 4.354770 5.244877 4.588727 2.746125
32 H 3.884842 2.487814 4.305496 4.946396 4.308471
33 C 7.356791 5.637515 6.121424 4.899813 2.558344
34 H 7.998625 6.347730 6.132900 4.697049 2.355709
35 H 7.450826 5.727673 6.136287 4.703553 2.353532
36 H 7.851089 6.105324 7.106253 5.986739 3.641897
31 32 33 34 35
31 O 0.000000
32 H 2.532483 0.000000
33 C 1.426968 3.957803 0.000000
34 H 2.090789 4.452284 1.096219 0.000000
35 H 2.090471 4.459990 1.096178 1.791087 0.000000
36 H 2.018728 4.418767 1.090388 1.785033 1.785022
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.536327 -0.217979 1.560124
2 6 0 3.032598 -0.003448 1.829678
3 6 0 3.882459 -0.705958 0.766423
4 6 0 3.514697 -0.213194 -0.643335
5 6 0 2.025234 -0.282870 -0.949993
6 6 0 1.050290 0.228716 0.149699
7 8 0 1.636903 -0.600453 -2.066149
8 7 0 1.090139 1.706181 0.101279
9 6 0 0.880484 2.377693 -1.185880
10 6 0 -0.382461 -0.289385 -0.034525
11 6 0 -0.625733 -1.640420 -0.350697
12 6 0 -1.930802 -2.120103 -0.412118
13 6 0 -3.027405 -1.281270 -0.165907
14 6 0 -2.786107 0.057072 0.157413
15 6 0 -1.469710 0.542807 0.227010
16 1 0 0.923966 0.310915 2.299354
17 1 0 1.312953 -1.285607 1.668103
18 1 0 3.271187 -0.393786 2.825679
19 1 0 3.281510 1.066415 1.857581
20 1 0 3.718013 -1.789980 0.827043
21 1 0 4.950074 -0.537599 0.945168
22 1 0 4.037772 -0.772608 -1.424035
23 1 0 3.816701 0.839377 -0.751243
24 1 0 1.932631 2.053291 0.546211
25 1 0 0.840974 3.455591 -1.004898
26 1 0 1.660238 2.184197 -1.938375
27 1 0 -0.077515 2.070406 -1.611580
28 1 0 0.198473 -2.315154 -0.551643
29 1 0 -2.108583 -3.162466 -0.659335
30 1 0 -4.033289 -1.677581 -0.226379
31 8 0 -3.766013 0.975937 0.428306
32 1 0 -1.307592 1.580289 0.494582
33 6 0 -5.128170 0.553389 0.381184
34 1 0 -5.324845 -0.235784 1.116182
35 1 0 -5.399000 0.198340 -0.619914
36 1 0 -5.721966 1.434300 0.626840
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999901 -0.013943 -0.001131 -0.001376 Ang= -1.61 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17438763.
NFock= 12 Conv=0.89D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000351042 -0.000286643 -0.000027426
2 6 0.000146147 0.000185473 -0.000206427
3 6 -0.000041990 -0.000189935 0.000310927
4 6 -0.000359817 0.000065795 -0.000050658
5 6 0.000725019 0.000030283 -0.000186246
6 6 -0.000282335 0.000047325 0.000296917
7 8 -0.000205864 0.000316650 0.000294483
8 7 0.000067565 0.000330904 -0.000206250
9 6 -0.000082350 -0.000141902 -0.000314644
10 6 -0.000409328 0.000522152 -0.000443412
11 6 0.000185914 -0.000695370 0.000589597
12 6 0.000320690 -0.000103733 0.000782455
13 6 -0.000336908 -0.000159458 -0.000776866
14 6 -0.000085634 -0.000252963 0.000111556
15 6 0.000355104 0.000418485 -0.000134207
16 1 0.000153764 0.000085800 0.000032976
17 1 0.000033865 -0.000101116 0.000023460
18 1 -0.000006544 -0.000002883 0.000107307
19 1 -0.000012351 -0.000033290 0.000029571
20 1 -0.000001906 -0.000016484 -0.000021992
21 1 0.000026914 0.000011197 -0.000121773
22 1 0.000165712 0.000024988 0.000080623
23 1 -0.000024559 -0.000068240 0.000022709
24 1 -0.000073483 0.000043422 0.000036580
25 1 -0.000092460 -0.000027262 0.000020901
26 1 0.000006903 0.000043298 -0.000146965
27 1 0.000052864 -0.000079582 -0.000037557
28 1 0.000017901 -0.000271065 -0.000453615
29 1 0.000038226 0.000257187 -0.000212860
30 1 0.000035953 0.000240424 -0.000012389
31 8 0.000031907 -0.000441844 0.000539481
32 1 0.000014071 0.000029807 0.000317818
33 6 -0.000018080 0.000065486 -0.000154090
34 1 -0.000022370 0.000104766 -0.000018343
35 1 0.000049132 0.000106508 -0.000018411
36 1 -0.000020630 -0.000058181 -0.000053231
-------------------------------------------------------------------
Berny optimization.
7
DE= 3.72D-06 DEPred=-5.12D-05 R=-7.26D-02
Trust test=-7.26D-02 RLast= 9.89D-02 DXMaxT set to 3.57D-01
ITU= -1 1 1 -1 1 1 0
Eigenvalues --- 0.00341 0.00373 0.00411 0.00476 0.00650
Eigenvalues --- 0.01005 0.01331 0.01554 0.01610 0.01739
Eigenvalues --- 0.01754 0.01925 0.01948 0.01998 0.02045
Eigenvalues --- 0.02131 0.02199 0.02334 0.02407 0.02483
Eigenvalues --- 0.03294 0.03745 0.04105 0.04655 0.04717
Eigenvalues --- 0.04916 0.05373 0.05754 0.06672 0.06757
Eigenvalues --- 0.07051 0.07514 0.07972 0.07996 0.08511
Eigenvalues --- 0.08685 0.09189 0.09564 0.10303 0.10692
Eigenvalues --- 0.10792 0.12152 0.12364 0.14016 0.14684
Eigenvalues --- 0.15830 0.15993 0.16000 0.16000 0.16000
Eigenvalues --- 0.16001 0.16012 0.16104 0.16447 0.16554
Eigenvalues --- 0.17785 0.20391 0.21698 0.22419 0.23430
Eigenvalues --- 0.23683 0.24094 0.25062 0.25146 0.25641
Eigenvalues --- 0.26233 0.26704 0.27323 0.27559 0.28621
Eigenvalues --- 0.29246 0.30200 0.30878 0.32489 0.33901
Eigenvalues --- 0.34133 0.34375 0.34440 0.34462 0.34519
Eigenvalues --- 0.34538 0.34586 0.34604 0.34632 0.34647
Eigenvalues --- 0.34680 0.34719 0.34727 0.34755 0.34886
Eigenvalues --- 0.34914 0.39677 0.39730 0.39831 0.41027
Eigenvalues --- 0.43926 0.45308 0.49677 0.52508 0.53231
Eigenvalues --- 0.54155 0.89694
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3
DidBck=T Rises=F RFO-DIIS coefs: 0.46493 0.52266 0.02612 -0.00891
-0.00480
R1 2.90152 -0.00008 -0.00062 0.00031 -0.00031 2.90121
R2 2.94280 0.00002 -0.00027 0.00010 -0.00017 2.94263
R3 2.07110 0.00001 0.00005 0.00003 0.00007 2.07118
R4 2.07129 -0.00010 -0.00002 -0.00010 -0.00011 2.07117
R5 2.89461 0.00001 -0.00047 0.00045 -0.00003 2.89458
R6 2.07122 0.00001 0.00008 -0.00003 0.00005 2.07126
R7 2.07642 0.00004 0.00018 -0.00007 0.00011 2.07653
R8 2.90642 0.00004 -0.00033 0.00025 -0.00008 2.90634
R9 2.07511 0.00000 0.00016 -0.00010 0.00006 2.07516
R10 2.07017 0.00002 0.00002 0.00002 0.00004 2.07022
R11 2.87673 0.00009 0.00059 -0.00047 0.00013 2.87686
R12 2.06668 -0.00002 0.00007 -0.00007 0.00000 2.06667
R13 2.07935 0.00006 0.00035 -0.00015 0.00020 2.07955
R14 2.94067 -0.00028 -0.00029 0.00019 -0.00010 2.94058
R15 2.31248 -0.00019 -0.00041 0.00006 -0.00035 2.31212
R16 2.79452 -0.00061 0.00079 -0.00213 -0.00134 2.79318
R17 2.90006 -0.00017 -0.00055 0.00009 -0.00046 2.89961
R18 2.77195 -0.00008 0.00033 -0.00114 -0.00081 2.77114
R19 1.91622 0.00001 0.00002 -0.00014 -0.00011 1.91611
R20 2.06679 0.00002 0.00000 0.00002 0.00002 2.06681
R21 2.08016 0.00010 -0.00002 0.00030 0.00028 2.08044
R22 2.06440 -0.00004 -0.00007 0.00025 0.00018 2.06458
R23 2.66206 -0.00082 -0.00119 -0.00110 -0.00229 2.65977
R24 2.63415 0.00034 0.00172 -0.00085 0.00087 2.63502
R25 2.63010 0.00011 0.00149 -0.00072 0.00076 2.63086
R26 2.04838 0.00048 0.00058 0.00012 0.00070 2.04908
R27 2.65020 -0.00051 -0.00119 -0.00036 -0.00155 2.64865
R28 2.05211 0.00033 0.00065 -0.00008 0.00057 2.05268
R29 2.64151 0.00036 0.00191 -0.00086 0.00106 2.64257
R30 2.04625 0.00024 0.00033 0.00006 0.00039 2.04664
R31 2.65484 -0.00031 -0.00095 -0.00041 -0.00136 2.65347
R32 2.58962 0.00024 0.00140 -0.00086 0.00054 2.59017
R33 2.04776 0.00022 0.00035 0.00012 0.00047 2.04823
R34 2.69658 0.00014 0.00102 -0.00037 0.00065 2.69723
R35 2.07155 0.00009 0.00003 0.00006 0.00008 2.07164
R36 2.07148 0.00008 0.00001 0.00007 0.00008 2.07155
R37 2.06053 -0.00006 -0.00014 0.00006 -0.00008 2.06046
A1 2.00763 -0.00012 -0.00034 -0.00020 -0.00054 2.00710
A2 1.93762 0.00015 0.00155 -0.00067 0.00088 1.93850
A3 1.89378 0.00002 0.00020 0.00006 0.00026 1.89404
A4 1.87348 -0.00008 -0.00088 0.00024 -0.00064 1.87284
A5 1.88076 0.00005 -0.00042 0.00048 0.00007 1.88082
A6 1.86475 -0.00001 -0.00017 0.00014 -0.00003 1.86472
A7 1.93343 0.00004 0.00005 0.00026 0.00031 1.93375
A8 1.89854 -0.00006 0.00009 -0.00019 -0.00010 1.89844
A9 1.94041 0.00001 0.00033 -0.00035 -0.00001 1.94040
A10 1.92482 0.00008 0.00077 -0.00017 0.00060 1.92542
A11 1.91611 -0.00004 0.00002 -0.00026 -0.00023 1.91588
A12 1.84873 -0.00002 -0.00131 0.00071 -0.00059 1.84814
A13 1.93547 -0.00005 0.00020 0.00023 0.00043 1.93590
A14 1.90852 0.00000 -0.00019 -0.00001 -0.00019 1.90833
A15 1.93581 0.00011 0.00114 -0.00043 0.00071 1.93652
A16 1.90824 0.00002 0.00006 -0.00037 -0.00030 1.90793
A17 1.91065 -0.00004 -0.00028 0.00013 -0.00015 1.91050
A18 1.86361 -0.00004 -0.00100 0.00046 -0.00054 1.86308
A19 1.98661 0.00010 0.00100 -0.00070 0.00031 1.98692
A20 1.95636 0.00017 0.00136 -0.00034 0.00102 1.95737
A21 1.90789 -0.00012 -0.00028 0.00006 -0.00022 1.90766
A22 1.87628 -0.00016 -0.00067 0.00005 -0.00062 1.87567
A23 1.86771 0.00001 -0.00038 0.00013 -0.00025 1.86746
A24 1.86296 -0.00001 -0.00125 0.00092 -0.00033 1.86263
A25 2.04384 -0.00016 -0.00073 -0.00055 -0.00129 2.04255
A26 2.10147 0.00054 0.00091 0.00040 0.00130 2.10277
A27 2.13066 -0.00038 -0.00005 -0.00024 -0.00030 2.13036
A28 1.92858 0.00024 0.00079 -0.00077 0.00003 1.92861
A29 1.88371 -0.00014 -0.00038 0.00067 0.00029 1.88400
A30 1.87892 0.00021 0.00189 0.00052 0.00241 1.88133
A31 1.86339 -0.00019 -0.00180 0.00061 -0.00119 1.86220
A32 1.97045 -0.00043 -0.00074 -0.00087 -0.00160 1.96884
A33 1.93748 0.00032 0.00021 -0.00011 0.00010 1.93758
A34 2.07403 -0.00046 -0.00119 0.00048 -0.00071 2.07332
A35 1.92839 0.00013 -0.00083 0.00038 -0.00045 1.92794
A36 1.92524 0.00002 0.00014 -0.00006 0.00008 1.92532
A37 1.88718 -0.00012 -0.00013 -0.00009 -0.00022 1.88696
A38 2.00220 -0.00009 -0.00024 0.00054 0.00030 2.00249
A39 1.91613 0.00016 -0.00048 0.00062 0.00015 1.91628
A40 1.88804 0.00010 0.00067 -0.00053 0.00013 1.88818
A41 1.88602 0.00003 0.00023 -0.00018 0.00005 1.88607
A42 1.88112 -0.00007 0.00000 -0.00041 -0.00041 1.88070
A43 2.10825 -0.00077 -0.00038 -0.00003 -0.00042 2.10783
A44 2.09916 0.00063 0.00022 0.00022 0.00043 2.09959
A45 2.07143 0.00016 0.00027 0.00042 0.00069 2.07212
A46 2.09715 -0.00006 -0.00038 -0.00007 -0.00046 2.09669
A47 2.10283 -0.00010 0.00024 -0.00012 0.00012 2.10296
A48 2.08320 0.00015 0.00013 0.00019 0.00032 2.08352
A49 2.11685 0.00010 0.00041 -0.00013 0.00028 2.11713
A50 2.08792 0.00001 -0.00005 -0.00016 -0.00020 2.08772
A51 2.07840 -0.00011 -0.00036 0.00028 -0.00008 2.07832
A52 2.06952 0.00003 -0.00002 0.00012 0.00010 2.06962
A53 2.09169 -0.00007 -0.00045 0.00041 -0.00003 2.09165
A54 2.12198 0.00005 0.00046 -0.00053 -0.00006 2.12191
A55 2.09930 -0.00017 -0.00031 -0.00006 -0.00037 2.09894
A56 2.17035 0.00017 -0.00009 0.00035 0.00026 2.17061
A57 2.01352 0.00000 0.00040 -0.00030 0.00010 2.01363
A58 2.11198 -0.00006 0.00006 -0.00022 -0.00016 2.11182
A59 2.09581 0.00026 0.00054 -0.00033 0.00022 2.09602
A60 2.07538 -0.00020 -0.00061 0.00053 -0.00008 2.07530
A61 2.06861 -0.00056 -0.00165 0.00013 -0.00152 2.06709
A62 1.94153 0.00008 0.00021 -0.00009 0.00012 1.94165
A63 1.94112 0.00012 0.00043 -0.00021 0.00022 1.94134
A64 1.84748 -0.00012 -0.00106 0.00060 -0.00046 1.84702
A65 1.91222 -0.00008 0.00012 -0.00019 -0.00007 1.91214
A66 1.91011 0.00001 0.00016 -0.00005 0.00010 1.91022
A67 1.91015 -0.00001 0.00011 -0.00003 0.00008 1.91023
D1 -0.97693 0.00002 -0.00060 0.00071 0.00011 -0.97682
D2 -3.09532 -0.00006 -0.00165 0.00088 -0.00077 -3.09609
D3 1.15867 0.00000 -0.00030 0.00033 0.00002 1.15869
D4 -3.10847 0.00010 -0.00041 0.00106 0.00066 -3.10781
D5 1.05632 0.00002 -0.00145 0.00123 -0.00022 1.05611
D6 -0.97287 0.00008 -0.00011 0.00068 0.00057 -0.97230
D7 1.13052 0.00002 -0.00122 0.00124 0.00003 1.13055
D8 -0.98787 -0.00006 -0.00226 0.00141 -0.00085 -0.98871
D9 -3.01706 -0.00001 -0.00092 0.00086 -0.00006 -3.01712
D10 0.80426 0.00002 0.00062 0.00193 0.00254 0.80680
D11 -1.22729 0.00020 0.00256 0.00123 0.00379 -1.22350
D12 2.96332 -0.00022 0.00146 0.00071 0.00217 2.96549
D13 2.97002 0.00007 0.00172 0.00111 0.00283 2.97285
D14 0.93847 0.00025 0.00366 0.00041 0.00407 0.94254
D15 -1.15410 -0.00017 0.00257 -0.00011 0.00246 -1.15165
D16 -1.31031 0.00005 0.00089 0.00163 0.00252 -1.30780
D17 2.94133 0.00023 0.00283 0.00093 0.00376 2.94509
D18 0.84875 -0.00020 0.00173 0.00041 0.00214 0.85090
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Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
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36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
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36 1 0 -5.722432 1.445936 0.617753
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999916 0.012904 0.000427 0.000640 Ang= 1.48 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17496675.
NFock= 12 Conv=0.71D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
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17 1 0.000041010 0.000007657 -0.000028782
18 1 0.000008504 -0.000008434 0.000028555
19 1 -0.000011048 -0.000004258 0.000011572
20 1 -0.000003518 -0.000006030 -0.000007770
21 1 0.000014474 0.000014585 -0.000036474
22 1 0.000042004 -0.000009167 0.000025814
23 1 -0.000016456 -0.000007951 0.000012542
24 1 -0.000032991 -0.000039920 0.000037998
25 1 -0.000040809 0.000002660 -0.000000669
26 1 -0.000005134 0.000024933 -0.000022988
27 1 0.000004194 0.000019700 0.000003863
28 1 -0.000018371 -0.000026480 -0.000032943
29 1 0.000004957 0.000133659 -0.000065331
30 1 0.000025304 0.000093877 -0.000035707
31 8 0.000075664 -0.000062279 0.000273168
32 1 0.000081150 -0.000041888 0.000139286
33 6 -0.000012654 -0.000088450 -0.000059274
34 1 -0.000007932 0.000055652 -0.000007687
35 1 0.000025864 0.000064186 0.000001561
36 1 -0.000006246 -0.000014229 -0.000024072
-------------------------------------------------------------------
Berny optimization.
7 8
DE= -2.90D-05 DEPred=-3.45D-05 R= 8.41D-01
ITU= 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00326 0.00408 0.00426 0.00480 0.00652
Eigenvalues --- 0.01039 0.01395 0.01611 0.01657 0.01753
Eigenvalues --- 0.01757 0.01929 0.01956 0.02002 0.02064
Eigenvalues --- 0.02130 0.02200 0.02320 0.02416 0.02512
Eigenvalues --- 0.03405 0.03785 0.04165 0.04672 0.04819
Eigenvalues --- 0.05041 0.05374 0.05751 0.06674 0.06765
Eigenvalues --- 0.07072 0.07515 0.07994 0.08003 0.08614
Eigenvalues --- 0.08713 0.09247 0.09611 0.10310 0.10794
Eigenvalues --- 0.10986 0.12172 0.12357 0.14158 0.14817
Eigenvalues --- 0.15865 0.15993 0.16000 0.16000 0.16001
Eigenvalues --- 0.16006 0.16020 0.16103 0.16438 0.16560
Eigenvalues --- 0.17914 0.20719 0.21988 0.22792 0.23671
Eigenvalues --- 0.23730 0.24450 0.25100 0.25530 0.25644
Eigenvalues --- 0.26339 0.26711 0.27327 0.28573 0.29114
Eigenvalues --- 0.29346 0.30419 0.31376 0.32579 0.34001
Eigenvalues --- 0.34128 0.34396 0.34443 0.34510 0.34523
Eigenvalues --- 0.34549 0.34589 0.34604 0.34637 0.34648
Eigenvalues --- 0.34686 0.34725 0.34727 0.34786 0.34855
Eigenvalues --- 0.34922 0.39691 0.39783 0.39874 0.41296
Eigenvalues --- 0.43900 0.45076 0.49869 0.52569 0.53230
Eigenvalues --- 0.54202 0.89813
DidBck=F Rises=F RFO-DIIS coefs: 0.63645 0.15693 0.16458 0.03732
0.00473
R1 2.90121 -0.00002 -0.00018 0.00005 -0.00013 2.90108
R2 2.94263 0.00001 -0.00005 0.00012 0.00007 2.94269
R3 2.07118 0.00001 0.00000 0.00001 0.00001 2.07119
R4 2.07117 0.00001 0.00003 -0.00004 -0.00001 2.07116
R5 2.89458 -0.00005 -0.00022 0.00010 -0.00012 2.89446
R6 2.07126 -0.00001 0.00002 -0.00005 -0.00002 2.07124
R7 2.07653 0.00001 0.00004 -0.00004 0.00000 2.07653
R8 2.90634 0.00003 -0.00014 0.00019 0.00005 2.90639
R9 2.07516 0.00000 0.00005 -0.00006 -0.00001 2.07515
R10 2.07022 -0.00001 -0.00001 -0.00001 -0.00002 2.07020
R11 2.87686 0.00006 0.00022 -0.00004 0.00018 2.87703
R12 2.06667 -0.00001 0.00003 -0.00005 -0.00002 2.06665
R13 2.07955 0.00001 0.00009 -0.00008 0.00001 2.07956
R14 2.94058 0.00014 -0.00007 0.00032 0.00025 2.94083
R15 2.31212 -0.00009 -0.00008 -0.00001 -0.00009 2.31204
R16 2.79318 -0.00008 0.00082 -0.00108 -0.00026 2.79292
R17 2.89961 0.00003 -0.00010 0.00010 0.00001 2.89961
R18 2.77114 0.00010 0.00042 -0.00028 0.00014 2.77128
R19 1.91611 0.00005 0.00005 0.00004 0.00009 1.91620
R20 2.06681 -0.00001 -0.00001 -0.00002 -0.00003 2.06679
R21 2.08044 0.00001 -0.00011 0.00012 0.00001 2.08045
R22 2.06458 0.00002 -0.00008 0.00013 0.00005 2.06463
R23 2.65977 0.00007 0.00021 -0.00011 0.00010 2.65987
R24 2.63502 0.00008 0.00048 -0.00037 0.00011 2.63513
R25 2.63086 0.00007 0.00041 -0.00038 0.00004 2.63090
R26 2.04908 0.00004 0.00001 0.00002 0.00003 2.04911
R27 2.64865 -0.00003 -0.00003 -0.00001 -0.00004 2.64861
R28 2.05268 0.00014 0.00010 0.00007 0.00016 2.05284
R29 2.64257 0.00014 0.00051 -0.00036 0.00014 2.64271
R30 2.04664 0.00009 0.00001 0.00005 0.00006 2.04670
R31 2.65347 0.00007 0.00001 0.00020 0.00022 2.65369
R32 2.59017 0.00019 0.00046 -0.00015 0.00031 2.59048
R33 2.04823 0.00013 0.00000 0.00014 0.00014 2.04837
R34 2.69723 -0.00001 0.00025 -0.00027 -0.00002 2.69721
R35 2.07164 0.00004 -0.00002 0.00008 0.00006 2.07170
R36 2.07155 0.00004 -0.00002 0.00008 0.00006 2.07161
R37 2.06046 -0.00002 -0.00003 -0.00002 -0.00006 2.06040
A1 2.00710 0.00001 0.00006 -0.00012 -0.00006 2.00704
A2 1.93850 0.00002 0.00040 -0.00005 0.00035 1.93885
A3 1.89404 0.00002 0.00000 -0.00002 -0.00002 1.89402
A4 1.87284 -0.00003 -0.00019 -0.00003 -0.00022 1.87262
A5 1.88082 -0.00003 -0.00022 -0.00001 -0.00023 1.88059
A6 1.86472 0.00001 -0.00008 0.00026 0.00018 1.86490
A7 1.93375 0.00005 -0.00009 0.00001 -0.00008 1.93367
A8 1.89844 -0.00002 0.00007 -0.00011 -0.00004 1.89840
A9 1.94040 -0.00002 0.00017 -0.00016 0.00000 1.94040
A10 1.92542 0.00000 0.00015 0.00002 0.00017 1.92559
A11 1.91588 -0.00002 0.00009 -0.00005 0.00005 1.91592
A12 1.84814 0.00000 -0.00039 0.00029 -0.00011 1.84803
A13 1.93590 -0.00002 -0.00006 -0.00007 -0.00013 1.93577
A14 1.90833 0.00001 -0.00001 0.00004 0.00002 1.90835
A15 1.93652 0.00003 0.00028 0.00002 0.00030 1.93683
A16 1.90793 0.00001 0.00013 -0.00012 0.00002 1.90795
A17 1.91050 -0.00001 -0.00008 -0.00004 -0.00012 1.91038
A18 1.86308 -0.00001 -0.00027 0.00017 -0.00009 1.86298
A19 1.98692 0.00005 0.00037 -0.00004 0.00033 1.98725
A20 1.95737 0.00003 0.00027 0.00002 0.00029 1.95766
A21 1.90766 -0.00003 -0.00005 -0.00028 -0.00033 1.90733
A22 1.87567 -0.00005 -0.00009 -0.00003 -0.00012 1.87555
A23 1.86746 0.00000 -0.00010 0.00002 -0.00009 1.86738
A24 1.86263 0.00000 -0.00046 0.00034 -0.00012 1.86251
A25 2.04255 -0.00006 0.00012 -0.00007 0.00005 2.04260
A26 2.10277 -0.00001 -0.00007 0.00017 0.00012 2.10289
A27 2.13036 0.00008 0.00009 0.00007 0.00016 2.13053
A28 1.92861 0.00003 0.00037 0.00015 0.00053 1.92914
A29 1.88400 0.00004 -0.00027 0.00026 -0.00001 1.88399
A30 1.88133 -0.00006 0.00002 0.00002 0.00004 1.88137
A31 1.86220 -0.00009 -0.00035 -0.00039 -0.00073 1.86147
A32 1.96884 0.00013 0.00026 0.00034 0.00059 1.96944
A33 1.93758 -0.00005 -0.00006 -0.00038 -0.00044 1.93714
A34 2.07332 -0.00012 -0.00021 -0.00050 -0.00071 2.07261
A35 1.92794 0.00005 -0.00014 -0.00003 -0.00017 1.92777
A36 1.92532 0.00003 0.00017 -0.00052 -0.00035 1.92497
A37 1.88696 -0.00004 0.00003 -0.00020 -0.00017 1.88679
A38 2.00249 -0.00001 -0.00019 -0.00001 -0.00020 2.00230
A39 1.91628 0.00000 -0.00030 0.00038 0.00008 1.91636
A40 1.88818 0.00004 0.00025 -0.00005 0.00020 1.88838
A41 1.88607 0.00002 0.00008 0.00006 0.00014 1.88621
A42 1.88070 0.00000 0.00015 -0.00017 -0.00003 1.88068
A43 2.10783 0.00030 0.00005 0.00052 0.00057 2.10841
A44 2.09959 -0.00032 -0.00013 -0.00067 -0.00080 2.09879
A45 2.07212 0.00001 -0.00010 0.00013 0.00003 2.07215
A46 2.09669 -0.00008 -0.00003 -0.00021 -0.00024 2.09645
A47 2.10296 0.00002 0.00008 -0.00002 0.00006 2.10302
A48 2.08352 0.00006 -0.00005 0.00023 0.00018 2.08370
A49 2.11713 0.00007 0.00010 0.00011 0.00021 2.11734
A50 2.08772 0.00002 0.00004 0.00005 0.00009 2.08782
A51 2.07832 -0.00009 -0.00014 -0.00017 -0.00030 2.07802
A52 2.06962 0.00003 -0.00004 0.00019 0.00015 2.06977
A53 2.09165 -0.00007 -0.00019 -0.00009 -0.00028 2.09137
A54 2.12191 0.00003 0.00023 -0.00010 0.00013 2.12205
A55 2.09894 -0.00011 -0.00003 -0.00036 -0.00039 2.09855
A56 2.17061 0.00010 -0.00012 0.00036 0.00025 2.17086
A57 2.01363 0.00001 0.00015 -0.00001 0.00014 2.01377
A58 2.11182 0.00006 0.00009 0.00014 0.00023 2.11206
A59 2.09602 0.00005 0.00015 0.00013 0.00027 2.09630
A60 2.07530 -0.00012 -0.00023 -0.00027 -0.00050 2.07480
A61 2.06709 -0.00012 -0.00021 0.00001 -0.00020 2.06689
A62 1.94165 0.00004 0.00004 0.00010 0.00013 1.94178
A63 1.94134 0.00008 0.00010 0.00023 0.00033 1.94166
A64 1.84702 -0.00005 -0.00028 0.00013 -0.00016 1.84687
A65 1.91214 -0.00005 0.00008 -0.00024 -0.00017 1.91198
A66 1.91022 -0.00001 0.00004 -0.00009 -0.00005 1.91016
A67 1.91023 -0.00002 0.00003 -0.00012 -0.00009 1.91014
D1 -0.97682 0.00001 -0.00028 -0.00002 -0.00031 -0.97713
D2 -3.09609 -0.00002 -0.00045 0.00001 -0.00045 -3.09654
D3 1.15869 0.00001 -0.00011 -0.00018 -0.00030 1.15839
D4 -3.10781 0.00003 -0.00039 0.00014 -0.00025 -3.10806
D5 1.05611 0.00000 -0.00056 0.00017 -0.00039 1.05572
D6 -0.97230 0.00003 -0.00022 -0.00002 -0.00024 -0.97254
D7 1.13055 -0.00001 -0.00052 -0.00013 -0.00065 1.12990
D8 -0.98871 -0.00003 -0.00070 -0.00010 -0.00079 -0.98951
D9 -3.01712 -0.00001 -0.00036 -0.00029 -0.00065 -3.01776
D10 0.80680 -0.00006 -0.00071 -0.00019 -0.00089 0.80591
D11 -1.22350 0.00002 -0.00034 0.00004 -0.00029 -1.22380
D12 2.96549 0.00009 -0.00013 0.00034 0.00021 2.96570
D13 2.97285 -0.00005 -0.00029 -0.00035 -0.00064 2.97220
D14 0.94254 0.00002 0.00008 -0.00012 -0.00005 0.94250
D15 -1.15165 0.00009 0.00028 0.00017 0.00046 -1.15119
D16 -1.30780 -0.00007 -0.00058 -0.00008 -0.00066 -1.30845
D17 2.94509 0.00001 -0.00021 0.00015 -0.00006 2.94503
D18 0.85090 0.00008 -0.00001 0.00045 0.00044 0.85134
D19 0.99322 0.00000 0.00046 0.00030 0.00076 0.99398
D20 -1.11213 0.00000 0.00034 0.00047 0.00080 -1.11132
D21 3.12069 -0.00001 0.00050 0.00022 0.00073 3.12142
D22 3.09653 0.00001 0.00058 0.00019 0.00077 3.09731
D23 0.99118 0.00001 0.00046 0.00036 0.00082 0.99200
D24 -1.05918 0.00000 0.00063 0.00011 0.00074 -1.05844
D25 -1.15652 0.00000 0.00025 0.00053 0.00077 -1.15575
D26 3.02132 0.00000 0.00013 0.00070 0.00082 3.02214
D27 0.97095 -0.00001 0.00029 0.00045 0.00074 0.97169
D28 -0.90689 0.00000 0.00036 -0.00026 0.00010 -0.90679
D29 -3.04126 0.00000 -0.00001 -0.00021 -0.00022 -3.04148
D30 1.17992 0.00000 0.00043 -0.00046 -0.00003 1.17989
D31 1.19870 0.00000 0.00039 -0.00034 0.00005 1.19875
D32 -0.93568 0.00000 0.00003 -0.00029 -0.00026 -0.93594
D33 -2.99768 0.00001 0.00046 -0.00054 -0.00008 -2.99776
D34 -3.04949 -0.00002 0.00010 -0.00022 -0.00012 -3.04961
D35 1.09932 -0.00002 -0.00026 -0.00017 -0.00043 1.09888
D36 -0.96269 -0.00001 0.00017 -0.00042 -0.00025 -0.96294
D37 0.78540 -0.00005 -0.00154 -0.00001 -0.00154 0.78386
D38 -2.48479 0.00003 -0.00012 0.00144 0.00133 -2.48346
D39 2.96415 -0.00001 -0.00101 -0.00003 -0.00104 2.96312
D40 -0.30603 0.00007 0.00041 0.00142 0.00183 -0.30420
D41 -1.32404 -0.00004 -0.00163 0.00036 -0.00127 -1.32531
D42 1.68896 0.00004 -0.00021 0.00181 0.00160 1.69056
D43 -0.70958 0.00008 0.00170 0.00015 0.00186 -0.70772
D44 1.33423 0.00009 0.00138 0.00033 0.00171 1.33594
D45 -2.81687 0.00004 0.00123 -0.00021 0.00102 -2.81584
D46 2.56279 0.00001 0.00027 -0.00133 -0.00106 2.56174
D47 -1.67658 0.00002 -0.00005 -0.00116 -0.00121 -1.67779
D48 0.45551 -0.00003 -0.00020 -0.00169 -0.00189 0.45362
D49 2.96553 0.00000 -0.00159 -0.00300 -0.00458 2.96095
D50 0.71593 0.00002 -0.00151 -0.00174 -0.00326 0.71267
D51 0.89239 0.00000 -0.00170 -0.00311 -0.00480 0.88758
D52 -1.35721 0.00002 -0.00162 -0.00185 -0.00348 -1.36069
D53 -1.25927 -0.00007 -0.00175 -0.00303 -0.00479 -1.26406
D54 2.77431 -0.00005 -0.00168 -0.00178 -0.00346 2.77085
D55 -1.38158 0.00005 0.00391 0.00233 0.00624 -1.37534
D56 1.66722 -0.00002 0.00171 0.00212 0.00382 1.67105
D57 0.75249 0.00013 0.00456 0.00275 0.00732 0.75981
D58 -2.48189 0.00006 0.00236 0.00254 0.00490 -2.47699
D59 2.84160 0.00007 0.00425 0.00222 0.00648 2.84808
D60 -0.39278 0.00000 0.00205 0.00201 0.00406 -0.38872
D61 3.04589 0.00002 -0.00507 0.00751 0.00244 3.04834
D62 -1.12872 0.00002 -0.00485 0.00730 0.00245 -1.12627
D63 0.99205 0.00002 -0.00501 0.00735 0.00234 0.99439
D64 -0.98648 0.00001 -0.00529 0.00648 0.00120 -0.98528
D65 1.12209 0.00001 -0.00506 0.00627 0.00120 1.12329
D66 -3.04032 0.00001 -0.00523 0.00632 0.00109 -3.03923
D67 3.05761 -0.00007 -0.00121 -0.00045 -0.00166 3.05594
D68 -0.09044 -0.00005 -0.00110 -0.00066 -0.00176 -0.09221
D69 0.00737 0.00002 0.00096 -0.00020 0.00076 0.00813
D70 -3.14068 0.00003 0.00107 -0.00041 0.00066 -3.14002
D71 -3.06164 0.00004 0.00105 0.00077 0.00182 -3.05982
D72 0.07120 0.00006 0.00186 0.00035 0.00222 0.07342
D73 -0.01096 -0.00002 -0.00110 0.00058 -0.00052 -0.01148
D74 3.12188 0.00001 -0.00029 0.00017 -0.00012 3.12176
D75 0.00100 -0.00001 -0.00014 -0.00016 -0.00030 0.00071
D76 3.13778 0.00000 0.00002 -0.00015 -0.00012 3.13765
D77 -3.13420 -0.00002 -0.00025 0.00005 -0.00020 -3.13440
D78 0.00258 -0.00001 -0.00009 0.00006 -0.00002 0.00255
D79 -0.00584 -0.00002 -0.00056 0.00013 -0.00043 -0.00627
D80 3.13643 -0.00001 -0.00021 -0.00010 -0.00031 3.13612
D81 3.14054 -0.00002 -0.00071 0.00012 -0.00060 3.13994
D82 -0.00038 -0.00001 -0.00037 -0.00011 -0.00048 -0.00086
D83 0.00228 0.00002 0.00042 0.00025 0.00067 0.00295
D84 -3.13526 -0.00001 -0.00004 -0.00033 -0.00038 -3.13564
D85 -3.14000 0.00002 0.00007 0.00049 0.00055 -3.13945
D86 0.00564 -0.00002 -0.00039 -0.00010 -0.00049 0.00515
D87 0.00619 -0.00001 0.00042 -0.00062 -0.00020 0.00599
D88 -3.12675 -0.00003 -0.00039 -0.00021 -0.00060 -3.12735
D89 -3.13910 0.00003 0.00084 -0.00008 0.00075 -3.13834
D90 0.01114 0.00000 0.00003 0.00033 0.00036 0.01150
D91 0.00045 0.00002 -0.00009 0.00067 0.00058 0.00102
D92 -3.13727 -0.00002 -0.00053 0.00011 -0.00042 -3.13770
D93 1.06762 0.00001 0.00018 -0.00022 -0.00004 1.06758
D94 -1.06933 -0.00001 -0.00001 -0.00014 -0.00015 -1.06948
D95 3.14082 -0.00001 0.00007 -0.00020 -0.00013 3.14069
RMS Force 0.000059 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182151 -1.475654 -0.894303
2 6 0 -0.470755 -2.780800 -1.370858
3 6 0 -0.016805 -3.128577 -2.791786
4 6 0 1.515616 -3.234989 -2.867913
5 6 0 2.245833 -2.023943 -2.303966
6 6 0 1.738494 -1.462010 -0.944313
7 8 0 3.265661 -1.609791 -2.838124
8 7 0 2.235817 -2.377134 0.104283
9 6 0 3.660746 -2.723446 0.120490
10 6 0 2.203436 -0.023133 -0.683787
11 6 0 2.158844 0.944769 -1.704743
12 6 0 2.487068 2.268892 -1.426860
13 6 0 2.867228 2.670282 -0.138915
14 6 0 2.905143 1.710310 0.877310
15 6 0 2.570904 0.374633 0.601219
16 1 0 -0.112843 -1.239920 0.134618
17 1 0 -0.179611 -0.655116 -1.524449
18 1 0 -1.559946 -2.663064 -1.337203
19 1 0 -0.237036 -3.612566 -0.691875
20 1 0 -0.361715 -2.349580 -3.484661
21 1 0 -0.465088 -4.070208 -3.127189
22 1 0 1.868538 -3.383267 -3.892353
23 1 0 1.848365 -4.109597 -2.288826
24 1 0 1.669270 -3.217389 0.139098
25 1 0 3.854208 -3.324895 1.013242
26 1 0 4.006853 -3.290270 -0.757552
27 1 0 4.261958 -1.813680 0.187914
28 1 0 1.875447 0.667352 -2.713963
29 1 0 2.453483 3.008594 -2.221716
30 1 0 3.122505 3.705888 0.049215
31 8 0 3.252444 1.972447 2.177241
32 1 0 2.594840 -0.348549 1.408302
33 6 0 3.599697 3.310902 2.530993
34 1 0 2.762528 3.997451 2.358759
35 1 0 4.477265 3.654848 1.971229
36 1 0 3.835164 3.285445 3.595276
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535186 0.000000
3 C 2.524317 1.531684 0.000000
4 C 2.961170 2.528464 1.537996 0.000000
5 C 2.558623 2.970416 2.564705 1.522461 0.000000
6 C 1.557207 2.608051 3.044943 2.625522 1.556219
7 O 3.647530 4.181500 3.617104 2.388475 1.223477
8 N 2.455074 3.108781 3.745155 3.176248 2.434031
9 C 3.832416 4.392802 4.708488 3.714002 2.892969
10 C 2.497945 3.902319 4.360838 3.944556 2.574882
11 C 3.228402 4.572323 4.744182 4.386010 3.029832
12 C 4.429208 5.852456 6.104512 5.771747 4.388159
13 C 4.996903 6.509540 6.998724 6.644285 5.206662
14 C 4.550129 6.051531 6.739056 6.357159 4.949732
15 C 3.371393 4.805990 5.520978 5.116433 3.781393
16 H 1.096024 2.183774 3.484263 3.955676 3.482059
17 H 1.096011 2.151021 2.784001 3.366666 2.892077
18 H 2.154298 1.096052 2.171128 3.482708 3.978323
19 H 2.187027 1.098853 2.166189 2.819485 3.359643
20 H 2.787381 2.160094 1.098124 2.165340 2.880866
21 H 3.483734 2.178830 1.095500 2.165180 3.494852
22 H 3.933344 3.491875 2.197870 1.093626 2.124403
23 H 3.414471 2.826072 2.166616 1.100455 2.123243
24 H 2.512584 2.655237 3.382427 3.010986 2.779442
25 H 4.532375 4.968428 5.431530 4.532158 3.909375
26 H 4.235549 4.548041 4.511548 3.265416 2.663864
27 H 4.234416 5.075792 5.377301 4.347481 3.212231
28 H 3.281904 4.381592 4.242140 3.921919 2.747427
29 H 5.198987 6.541576 6.640194 6.346613 5.037491
30 H 6.031940 7.550182 8.039681 7.698539 6.255955
31 O 5.545312 7.003184 7.835794 7.455706 6.088153
32 H 3.520430 4.799734 5.673622 5.270890 4.087748
33 C 6.806130 8.300714 9.103733 8.737292 7.326005
34 H 6.869908 8.385037 9.221338 9.010054 7.633162
35 H 7.278828 8.778953 9.428565 8.925162 7.450184
36 H 7.494591 8.944426 9.837271 9.469381 8.094234
6 7 8 9 10
6 C 0.000000
7 O 2.437335 0.000000
8 N 1.477950 3.210476 0.000000
9 C 2.533787 3.185862 1.466498 0.000000
10 C 1.534409 2.878711 2.482625 3.172114 0.000000
11 C 2.558815 3.005890 3.783324 4.363827 1.407542
12 C 3.835733 4.200245 4.898274 5.356795 2.426104
13 C 4.358732 5.075777 5.092567 5.457955 2.827011
14 C 3.839661 4.995748 4.213404 4.560910 2.436030
15 C 2.540636 4.031093 2.816283 3.319179 1.394450
16 H 2.154267 4.515340 2.609671 4.054753 2.741442
17 H 2.160270 3.808812 3.384141 4.661776 2.604808
18 H 3.532223 5.162231 4.070314 5.420714 4.643192
19 H 2.931098 4.570162 2.876658 4.079605 4.340506
20 H 3.413507 3.758079 4.430401 5.414525 4.453903
21 H 4.052582 4.478359 4.539141 5.420673 5.428632
22 H 3.521233 2.491700 4.137668 4.444129 4.658064
23 H 2.971447 2.925660 2.979684 3.318274 4.404703
24 H 2.063959 3.741215 1.014010 2.051902 3.341518
25 H 3.431997 4.256876 2.084141 1.093697 4.062830
26 H 2.919394 2.775275 2.170978 1.100926 3.732551
27 H 2.788095 3.192348 2.104690 1.092554 2.864163
28 H 2.772112 2.670860 4.164286 4.766438 2.169323
29 H 4.704176 4.729596 5.870581 6.308700 3.408683
30 H 5.441485 6.050923 6.147553 6.452218 3.909933
31 O 4.881766 6.163319 4.924383 5.142795 3.642559
32 H 2.740058 4.480276 2.438139 2.904264 2.153121
33 C 6.190518 7.290557 6.332681 6.498277 4.837370
34 H 6.462557 7.661717 6.781992 7.140525 5.072944
35 H 6.494882 7.232862 6.700327 6.691380 5.074146
36 H 6.895087 8.104092 6.841765 6.943438 5.649744
11 12 13 14 15
11 C 0.000000
12 C 1.392211 0.000000
13 C 2.435369 1.401584 0.000000
14 C 2.794640 2.407488 1.398463 0.000000
15 C 2.410873 2.776392 2.430147 1.404271 0.000000
16 H 3.649202 4.637835 4.923955 4.285288 3.166543
17 H 2.839103 3.958600 4.718178 4.569398 3.625490
18 H 5.194318 6.380482 7.034227 6.630799 5.481697
19 H 5.247423 6.523227 7.029680 6.377197 5.045232
20 H 4.513764 5.803481 6.842449 6.795724 5.719791
21 H 5.835954 7.196563 8.091249 7.798003 6.547891
22 H 4.858170 6.197430 7.192437 7.054698 5.899773
23 H 5.097466 6.468079 7.185190 6.709136 5.383561
24 H 4.578536 5.763705 6.014738 5.133669 3.732174
25 H 5.337764 6.254088 6.184153 5.125670 3.937402
26 H 4.716764 5.801896 6.099971 5.375160 4.164099
27 H 3.951490 4.735517 4.707229 3.838583 2.796282
28 H 1.084343 2.143746 3.409726 3.878825 3.399968
29 H 2.147894 1.086317 2.150279 3.390207 3.862707
30 H 3.410101 2.155814 1.083069 2.171479 3.421438
31 O 4.161956 3.696380 2.449478 1.370822 2.345496
32 H 3.399090 3.860150 3.403149 2.148754 1.083950
33 C 5.061235 4.241265 2.841710 2.403948 3.661164
34 H 5.118139 4.170696 2.830320 2.728744 4.031188
35 H 5.121755 4.174778 2.830954 2.729369 4.033727
36 H 6.031502 5.298358 3.906342 3.276176 4.362976
16 17 18 19 20
16 H 0.000000
17 H 1.760385 0.000000
18 H 2.507130 2.443817 0.000000
19 H 2.515544 3.072945 1.751597 0.000000
20 H 3.793740 2.597461 2.479034 3.067627 0.000000
21 H 4.332895 3.783269 2.526423 2.488413 1.760406
22 H 4.973560 4.152673 4.336125 3.837848 2.491736
23 H 4.237270 4.078038 3.822908 2.673236 3.067920
24 H 2.662016 3.570853 3.593685 2.116762 4.243775
25 H 4.566902 5.462535 5.939332 4.441672 6.241504
26 H 4.687408 5.005861 5.631929 4.256616 5.235113
27 H 4.412587 4.899182 6.077992 4.924526 5.929025
28 H 3.963004 2.717927 4.978862 5.183544 3.834156
29 H 5.494380 4.565319 7.004119 7.308835 6.183074
30 H 5.910651 5.691989 8.025650 8.086749 7.829225
31 O 5.081021 5.690834 7.549727 7.183360 7.987440
32 H 3.122237 4.048776 5.491541 4.804588 6.056933
33 C 6.343150 6.816090 8.790513 8.546450 9.160892
34 H 6.375313 6.736606 8.758217 8.730183 9.175579
35 H 6.957082 7.244450 9.343964 9.062674 9.446461
36 H 6.931223 7.606446 9.424506 9.085429 9.974609
21 22 23 24 25
21 H 0.000000
22 H 2.550132 0.000000
23 H 2.460990 1.760472 0.000000
24 H 3.993922 4.039780 2.592860 0.000000
25 H 6.029509 5.292556 3.942437 2.355767 0.000000
26 H 5.120716 3.795789 2.770409 2.504713 1.777698
27 H 6.198934 4.984038 4.151012 2.948696 1.769519
28 H 5.300314 4.218551 4.795906 4.824280 5.809096
29 H 7.710213 6.632427 7.144180 6.704573 7.248453
30 H 9.133895 8.207589 8.256614 7.074725 7.134189
31 O 8.858369 8.212116 7.675184 5.796108 5.457000
32 H 6.616992 6.150933 5.326486 3.270749 3.255874
33 C 10.149792 9.437595 9.020067 7.215698 6.811912
34 H 10.276198 9.713425 9.389353 7.627321 7.524555
35 H 10.492722 9.524816 9.238278 7.646515 7.072677
36 H 10.853079 10.217824 9.656949 7.676139 7.096750
26 27 28 29 30
26 H 0.000000
27 H 1.771808 0.000000
28 H 4.902368 4.502427 0.000000
29 H 6.650746 5.686055 2.461270 0.000000
30 H 7.097829 5.637661 4.292203 2.467982 0.000000
31 O 6.072754 4.394462 5.246263 4.589419 2.747762
32 H 3.916431 2.532832 4.306118 4.946456 4.308597
33 C 7.386188 5.673619 6.121353 4.898310 2.557919
34 H 8.023130 6.382014 6.132616 4.696179 2.355544
35 H 7.476777 5.755986 6.135603 4.700439 2.352046
36 H 7.887751 6.147629 7.106434 5.985239 3.641319
31 32 33 34 35
31 O 0.000000
32 H 2.531943 0.000000
33 C 1.427300 3.957493 0.000000
34 H 2.091317 4.451876 1.096297 0.000000
35 H 2.091196 4.459552 1.096249 1.791056 0.000000
36 H 2.018502 4.418956 1.090317 1.785070 1.785016
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531481 -0.183481 1.568366
2 6 0 3.026873 0.038577 1.835363
3 6 0 3.879441 -0.688081 0.790782
4 6 0 3.513442 -0.230469 -0.631213
5 6 0 2.024500 -0.308486 -0.939194
6 6 0 1.048441 0.229756 0.146818
7 8 0 1.637082 -0.653666 -2.047190
8 7 0 1.091977 1.704625 0.061953
9 6 0 0.905794 2.341761 -1.245720
10 6 0 -0.384692 -0.288939 -0.030662
11 6 0 -0.629192 -1.640819 -0.336952
12 6 0 -1.935481 -2.118906 -0.394335
13 6 0 -3.030291 -1.277845 -0.152579
14 6 0 -2.787616 0.063826 0.158430
15 6 0 -1.471054 0.548320 0.220944
16 1 0 0.916239 0.362171 2.292943
17 1 0 1.308639 -1.248428 1.700534
18 1 0 3.263634 -0.326934 2.841185
19 1 0 3.274918 1.109064 1.838252
20 1 0 3.716237 -1.770555 0.877332
21 1 0 4.946791 -0.514841 0.966488
22 1 0 4.037840 -0.807421 -1.398122
23 1 0 3.814709 0.819599 -0.763868
24 1 0 1.928567 2.060829 0.510786
25 1 0 0.874022 3.424529 -1.094796
26 1 0 1.693589 2.120272 -1.982172
27 1 0 -0.049297 2.031370 -1.675991
28 1 0 0.194330 -2.317548 -0.536077
29 1 0 -2.115101 -3.162873 -0.635069
30 1 0 -4.036713 -1.674095 -0.208592
31 8 0 -3.766432 0.986578 0.422252
32 1 0 -1.307772 1.588843 0.477065
33 6 0 -5.128677 0.562554 0.381297
34 1 0 -5.323956 -0.219672 1.124167
35 1 0 -5.401429 0.197754 -0.615844
36 1 0 -5.722109 1.445654 0.619547
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999996 -0.002932 0.000038 0.000063 Ang= -0.34 deg.
Inv3: Mode=1 IEnd= 17438763.
NFock= 11 Conv=0.50D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000046146 -0.000021739 -0.000025510
2 6 0.000038464 0.000026377 -0.000052117
3 6 -0.000029927 -0.000005794 0.000065920
4 6 -0.000014456 0.000007182 0.000008455
5 6 0.000019819 0.000106022 -0.000141978
6 6 -0.000037491 0.000014241 -0.000009912
7 8 -0.000065689 -0.000004382 0.000036569
8 7 -0.000079587 -0.000065047 0.000020911
9 6 0.000123356 -0.000069898 0.000043891
10 6 0.000028032 0.000038892 -0.000049613
11 6 0.000016075 0.000002941 0.000038044
12 6 0.000009965 -0.000057976 0.000090850
13 6 -0.000013846 -0.000024598 -0.000057472
14 6 0.000003474 -0.000001925 0.000003832
15 6 -0.000027100 0.000036609 -0.000036927
16 1 0.000024481 0.000012253 0.000003826
17 1 0.000012340 0.000003169 0.000005483
18 1 -0.000002306 -0.000004556 0.000013260
19 1 -0.000011524 -0.000011514 0.000001937
20 1 -0.000007619 0.000000163 -0.000006737
21 1 0.000010580 0.000003579 -0.000015437
22 1 0.000024085 -0.000001195 0.000012394
23 1 -0.000009809 -0.000024891 0.000008197
24 1 -0.000008970 -0.000021426 0.000034473
25 1 -0.000016548 0.000002734 -0.000002374
26 1 0.000028171 0.000013797 0.000029767
27 1 0.000000731 0.000012283 0.000003104
28 1 -0.000020113 -0.000053663 -0.000064141
29 1 0.000010460 0.000080063 -0.000039592
30 1 0.000011563 0.000078695 -0.000017194
31 8 0.000015395 -0.000062107 0.000087873
32 1 0.000026370 -0.000017548 0.000063868
33 6 -0.000022193 -0.000041781 -0.000036614
34 1 -0.000003867 0.000029139 -0.000009540
35 1 0.000013587 0.000023856 -0.000007495
36 1 0.000000242 -0.000001956 -0.000000001
-------------------------------------------------------------------
Berny optimization.
7 8 9
DE= -2.98D-06 DEPred=-2.89D-06 R= 1.03D+00
ITU= 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00308 0.00408 0.00460 0.00504 0.00659
Eigenvalues --- 0.01041 0.01384 0.01609 0.01657 0.01753
Eigenvalues --- 0.01762 0.01947 0.01962 0.02009 0.02061
Eigenvalues --- 0.02194 0.02225 0.02409 0.02416 0.02610
Eigenvalues --- 0.03399 0.03776 0.04142 0.04683 0.04844
Eigenvalues --- 0.05254 0.05400 0.05783 0.06762 0.06768
Eigenvalues --- 0.07068 0.07539 0.07976 0.08000 0.08548
Eigenvalues --- 0.08724 0.09229 0.09621 0.10309 0.10794
Eigenvalues --- 0.10922 0.12149 0.12344 0.14440 0.14562
Eigenvalues --- 0.15827 0.15913 0.15996 0.16000 0.16000
Eigenvalues --- 0.16002 0.16018 0.16125 0.16323 0.16597
Eigenvalues --- 0.18448 0.20568 0.21884 0.23073 0.23522
Eigenvalues --- 0.23709 0.24436 0.25123 0.25379 0.25659
Eigenvalues --- 0.26395 0.26715 0.27306 0.28589 0.29126
Eigenvalues --- 0.29927 0.30911 0.31572 0.33845 0.34129
Eigenvalues --- 0.34378 0.34439 0.34468 0.34519 0.34531
Eigenvalues --- 0.34584 0.34602 0.34623 0.34645 0.34656
Eigenvalues --- 0.34671 0.34718 0.34727 0.34774 0.34924
Eigenvalues --- 0.35767 0.39656 0.39770 0.39927 0.40458
Eigenvalues --- 0.43869 0.44964 0.49759 0.52539 0.53228
Eigenvalues --- 0.54256 0.89736
DidBck=T Rises=F RFO-DIIS coefs: 0.70850 0.20442 0.04301 0.02156
0.02252
R1 2.90108 -0.00001 -0.00002 -0.00003 -0.00005 2.90103
R2 2.94269 0.00000 -0.00005 0.00003 -0.00002 2.94267
R3 2.07119 0.00000 0.00000 0.00000 0.00001 2.07119
R4 2.07116 -0.00001 0.00001 -0.00002 -0.00001 2.07115
R5 2.89446 -0.00004 -0.00003 -0.00009 -0.00012 2.89434
R6 2.07124 0.00000 0.00002 -0.00001 0.00000 2.07124
R7 2.07653 0.00001 0.00001 0.00001 0.00003 2.07656
R8 2.90639 0.00000 -0.00007 0.00009 0.00003 2.90642
R9 2.07515 0.00001 0.00002 0.00000 0.00002 2.07517
R10 2.07020 0.00000 0.00001 -0.00001 -0.00001 2.07019
R11 2.87703 0.00001 0.00001 0.00004 0.00005 2.87708
R12 2.06665 0.00000 0.00002 -0.00003 -0.00001 2.06664
R13 2.07956 0.00002 0.00003 0.00003 0.00006 2.07961
R14 2.94083 0.00002 -0.00007 0.00021 0.00014 2.94096
R15 2.31204 -0.00007 -0.00001 -0.00008 -0.00009 2.31194
R16 2.79292 0.00018 0.00026 0.00003 0.00029 2.79321
R17 2.89961 0.00003 -0.00004 0.00016 0.00011 2.89973
R18 2.77128 0.00015 0.00002 0.00028 0.00030 2.77158
R19 1.91620 0.00002 -0.00002 0.00007 0.00004 1.91624
R20 2.06679 -0.00001 0.00001 -0.00002 -0.00002 2.06677
R21 2.08045 -0.00002 -0.00002 0.00000 -0.00002 2.08043
R22 2.06463 0.00001 -0.00002 0.00006 0.00004 2.06466
R23 2.65987 -0.00001 -0.00004 -0.00007 -0.00011 2.65976
R24 2.63513 0.00003 0.00015 -0.00001 0.00014 2.63527
R25 2.63090 0.00004 0.00016 -0.00003 0.00013 2.63103
R26 2.04911 0.00008 0.00001 0.00019 0.00020 2.04931
R27 2.64861 -0.00003 -0.00005 -0.00012 -0.00017 2.64844
R28 2.05284 0.00008 -0.00001 0.00024 0.00024 2.05308
R29 2.64271 0.00006 0.00016 0.00004 0.00020 2.64291
R30 2.04670 0.00008 -0.00001 0.00020 0.00019 2.04690
R31 2.65369 -0.00001 -0.00012 0.00006 -0.00006 2.65363
R32 2.59048 0.00003 0.00006 0.00006 0.00012 2.59060
R33 2.04837 0.00006 -0.00003 0.00021 0.00018 2.04855
R34 2.69721 -0.00001 0.00011 -0.00008 0.00003 2.69724
R35 2.07170 0.00002 -0.00003 0.00010 0.00007 2.07177
R36 2.07161 0.00002 -0.00003 0.00009 0.00006 2.07167
R37 2.06040 0.00000 0.00000 -0.00002 -0.00001 2.06039
A1 2.00704 0.00001 0.00003 -0.00005 -0.00002 2.00702
A2 1.93885 0.00002 0.00004 0.00017 0.00021 1.93906
A3 1.89402 0.00000 0.00001 0.00009 0.00011 1.89413
A4 1.87262 -0.00003 0.00000 -0.00026 -0.00025 1.87237
A5 1.88059 0.00000 0.00000 -0.00010 -0.00010 1.88049
A6 1.86490 0.00000 -0.00009 0.00014 0.00005 1.86495
A7 1.93367 -0.00001 0.00001 0.00005 0.00006 1.93373
A8 1.89840 0.00000 0.00003 -0.00005 -0.00001 1.89839
A9 1.94040 0.00000 0.00005 -0.00002 0.00003 1.94043
A10 1.92559 0.00000 0.00001 0.00010 0.00011 1.92570
A11 1.91592 0.00001 0.00000 -0.00004 -0.00003 1.91589
A12 1.84803 -0.00001 -0.00011 -0.00004 -0.00015 1.84788
A13 1.93577 0.00000 0.00003 -0.00007 -0.00004 1.93573
A14 1.90835 0.00000 -0.00001 0.00002 0.00000 1.90835
A15 1.93683 0.00001 0.00001 0.00020 0.00021 1.93703
A16 1.90795 0.00000 0.00003 -0.00002 0.00001 1.90796
A17 1.91038 -0.00001 0.00001 -0.00010 -0.00009 1.91029
A18 1.86298 0.00000 -0.00007 -0.00002 -0.00009 1.86289
A19 1.98725 0.00001 0.00000 0.00003 0.00003 1.98728
A20 1.95766 0.00002 0.00003 0.00022 0.00024 1.95790
A21 1.90733 -0.00002 0.00009 -0.00023 -0.00014 1.90719
A22 1.87555 -0.00002 0.00000 -0.00013 -0.00013 1.87542
A23 1.86738 0.00001 -0.00001 0.00008 0.00007 1.86744
A24 1.86251 0.00000 -0.00011 0.00003 -0.00008 1.86244
A25 2.04260 -0.00002 -0.00006 -0.00019 -0.00025 2.04236
A26 2.10289 0.00003 -0.00003 0.00020 0.00017 2.10306
A27 2.13053 -0.00001 -0.00002 0.00008 0.00006 2.13059
A28 1.92914 -0.00001 -0.00007 -0.00015 -0.00022 1.92892
A29 1.88399 -0.00005 -0.00006 -0.00009 -0.00015 1.88384
A30 1.88137 0.00003 0.00007 -0.00009 -0.00002 1.88135
A31 1.86147 0.00007 0.00010 0.00024 0.00035 1.86182
A32 1.96944 -0.00006 -0.00012 -0.00007 -0.00019 1.96925
A33 1.93714 0.00001 0.00008 0.00015 0.00024 1.93738
A34 2.07261 0.00016 0.00018 0.00042 0.00061 2.07322
A35 1.92777 -0.00004 0.00005 0.00031 0.00036 1.92813
A36 1.92497 -0.00004 0.00024 0.00002 0.00026 1.92524
A37 1.88679 -0.00003 0.00006 -0.00026 -0.00020 1.88658
A38 2.00230 0.00006 0.00004 0.00026 0.00030 2.00260
A39 1.91636 -0.00002 -0.00011 0.00008 -0.00003 1.91633
A40 1.88838 -0.00001 0.00000 0.00000 0.00001 1.88839
A41 1.88621 0.00001 -0.00003 0.00004 0.00001 1.88622
A42 1.88068 -0.00002 0.00003 -0.00013 -0.00010 1.88058
A43 2.10841 -0.00005 -0.00013 0.00009 -0.00005 2.10836
A44 2.09879 0.00005 0.00017 -0.00021 -0.00003 2.09876
A45 2.07215 0.00001 -0.00002 0.00004 0.00002 2.07217
A46 2.09645 -0.00001 0.00005 -0.00014 -0.00009 2.09636
A47 2.10302 -0.00003 0.00003 -0.00015 -0.00012 2.10289
A48 2.08370 0.00004 -0.00008 0.00029 0.00021 2.08391
A49 2.11734 0.00002 -0.00003 0.00014 0.00011 2.11745
A50 2.08782 0.00003 -0.00004 0.00018 0.00015 2.08796
A51 2.07802 -0.00004 0.00007 -0.00033 -0.00026 2.07776
A52 2.06977 -0.00001 -0.00005 0.00004 -0.00001 2.06976
A53 2.09137 -0.00003 0.00004 -0.00022 -0.00018 2.09120
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Input orientation:
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19 1 0 3.274211 1.112355 1.836834
20 1 0 3.716302 -1.768961 0.881536
21 1 0 4.946600 -0.512929 0.968629
22 1 0 4.038562 -0.809869 -1.395832
23 1 0 3.814890 0.818147 -0.764416
24 1 0 1.929570 2.061915 0.506391
25 1 0 0.874040 3.423940 -1.099293
26 1 0 1.690216 2.118127 -1.987483
27 1 0 -0.052002 2.031235 -1.677274
28 1 0 0.194686 -2.317691 -0.534813
29 1 0 -2.115220 -3.163398 -0.632313
30 1 0 -4.036571 -1.674658 -0.206786
31 8 0 -3.766321 0.987078 0.421806
32 1 0 -1.307988 1.589564 0.475210
33 6 0 -5.128392 0.562369 0.381596
34 1 0 -5.323226 -0.219362 1.125158
35 1 0 -5.401459 0.196587 -0.615135
36 1 0 -5.722069 1.445442 0.619304
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000731 0.000016 -0.000028 Ang= 0.08 deg.
Inv3: Mode=1 IEnd= 17380947.
NFock= 10 Conv=0.44D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000013914 -0.000002243 -0.000000304
2 6 0.000009473 0.000001764 -0.000004149
3 6 -0.000009477 0.000017273 0.000004536
4 6 0.000026404 -0.000009936 0.000005684
5 6 -0.000007700 0.000013282 0.000002194
6 6 0.000035139 -0.000032588 -0.000002057
7 8 -0.000003417 -0.000008517 -0.000003081
8 7 -0.000015311 0.000011174 0.000003692
9 6 0.000019492 -0.000011405 -0.000003940
10 6 -0.000036402 -0.000010596 0.000046666
11 6 0.000018235 0.000033565 -0.000024608
12 6 -0.000014481 -0.000031341 -0.000032080
13 6 0.000005588 0.000010303 0.000050185
14 6 0.000025418 -0.000005522 -0.000027801
15 6 -0.000008641 -0.000011137 -0.000016767
16 1 -0.000002493 -0.000001551 -0.000005816
17 1 -0.000001766 0.000002640 -0.000001268
18 1 -0.000004326 -0.000000924 -0.000000377
19 1 -0.000005709 -0.000000022 0.000002431
20 1 -0.000002852 0.000000869 -0.000003741
21 1 0.000001157 0.000000199 0.000001561
22 1 -0.000002708 -0.000004790 -0.000001960
23 1 -0.000006878 0.000000197 0.000002534
24 1 0.000014096 0.000013906 0.000002297
25 1 -0.000009344 0.000000763 -0.000002399
26 1 -0.000011401 0.000005322 -0.000000709
27 1 -0.000008208 0.000005345 0.000004984
28 1 0.000002256 -0.000004935 0.000008594
29 1 0.000007276 0.000004975 0.000004202
30 1 -0.000002646 0.000003967 -0.000011739
31 8 0.000003882 0.000015621 -0.000011692
32 1 0.000005151 0.000006613 0.000002454
33 6 -0.000011721 -0.000016334 0.000013052
34 1 0.000002934 -0.000000655 -0.000004540
35 1 -0.000000353 -0.000005634 -0.000003448
36 1 0.000003245 0.000010352 0.000007409
-------------------------------------------------------------------
Berny optimization.
7 8 9 10
DE= -4.08D-07 DEPred=-6.28D-07 R= 6.49D-01
ITU= 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00281 0.00408 0.00464 0.00508 0.00655
Eigenvalues --- 0.01044 0.01407 0.01603 0.01689 0.01749
Eigenvalues --- 0.01805 0.01952 0.01966 0.02021 0.02099
Eigenvalues --- 0.02192 0.02223 0.02407 0.02423 0.02608
Eigenvalues --- 0.03401 0.03787 0.04173 0.04679 0.04843
Eigenvalues --- 0.05244 0.05398 0.05779 0.06752 0.06765
Eigenvalues --- 0.07077 0.07544 0.07974 0.08001 0.08580
Eigenvalues --- 0.08730 0.09267 0.09629 0.10283 0.10790
Eigenvalues --- 0.10884 0.12113 0.12333 0.13847 0.14576
Eigenvalues --- 0.15867 0.15917 0.15997 0.16000 0.16001
Eigenvalues --- 0.16013 0.16027 0.16138 0.16507 0.16666
Eigenvalues --- 0.18577 0.20786 0.21824 0.23494 0.23635
Eigenvalues --- 0.23894 0.24440 0.25187 0.25388 0.25748
Eigenvalues --- 0.26459 0.26721 0.27222 0.28589 0.29114
Eigenvalues --- 0.29869 0.30896 0.31400 0.33850 0.34141
Eigenvalues --- 0.34402 0.34442 0.34510 0.34523 0.34542
Eigenvalues --- 0.34583 0.34604 0.34622 0.34645 0.34658
Eigenvalues --- 0.34717 0.34727 0.34751 0.34837 0.34911
Eigenvalues --- 0.37541 0.39611 0.39774 0.39972 0.40447
Eigenvalues --- 0.44077 0.44961 0.49848 0.52518 0.53229
Eigenvalues --- 0.54302 0.89661
DidBck=F Rises=F RFO-DIIS coefs: 0.95775 0.07565 0.00657 -0.01280
-0.02717
R1 2.90103 -0.00001 0.00001 -0.00002 0.00000 2.90103
R2 2.94267 0.00002 0.00001 0.00008 0.00009 2.94276
R3 2.07119 -0.00001 0.00000 -0.00002 -0.00001 2.07118
R4 2.07115 0.00000 0.00000 0.00001 0.00000 2.07115
R5 2.89434 -0.00001 0.00002 -0.00005 -0.00003 2.89431
R6 2.07124 0.00000 0.00000 0.00001 0.00001 2.07125
R7 2.07656 0.00000 -0.00001 0.00001 0.00000 2.07656
R8 2.90642 0.00001 0.00001 0.00002 0.00004 2.90646
R9 2.07517 0.00000 -0.00001 0.00001 0.00001 2.07518
R10 2.07019 0.00000 0.00000 -0.00001 -0.00001 2.07018
R11 2.87708 0.00000 -0.00002 0.00000 -0.00002 2.87706
R12 2.06664 0.00000 0.00000 0.00001 0.00000 2.06665
R13 2.07961 0.00000 -0.00001 0.00000 -0.00001 2.07961
R14 2.94096 0.00000 0.00002 0.00002 0.00003 2.94099
R15 2.31194 0.00000 0.00001 -0.00001 -0.00001 2.31194
R16 2.79321 -0.00002 -0.00012 0.00006 -0.00006 2.79315
R17 2.89973 0.00000 0.00000 0.00002 0.00003 2.89975
R18 2.77158 -0.00001 -0.00007 0.00008 0.00002 2.77159
R19 1.91624 -0.00002 -0.00001 -0.00003 -0.00004 1.91621
R20 2.06677 -0.00001 0.00000 -0.00002 -0.00002 2.06675
R21 2.08043 0.00000 0.00001 -0.00003 -0.00001 2.08042
R22 2.06466 0.00000 0.00001 0.00000 0.00001 2.06467
R23 2.65976 0.00002 -0.00003 0.00012 0.00009 2.65985
R24 2.63527 -0.00002 -0.00004 -0.00001 -0.00006 2.63522
R25 2.63103 -0.00001 -0.00004 -0.00001 -0.00005 2.63098
R26 2.04931 -0.00001 -0.00001 0.00000 0.00000 2.04930
R27 2.64844 0.00003 0.00000 0.00009 0.00009 2.64853
R28 2.05308 0.00000 -0.00001 0.00003 0.00002 2.05310
R29 2.64291 -0.00001 -0.00005 0.00000 -0.00004 2.64287
R30 2.04690 0.00000 -0.00001 0.00003 0.00002 2.04692
R31 2.65363 0.00000 0.00000 0.00004 0.00003 2.65366
R32 2.59060 0.00000 -0.00004 0.00003 -0.00001 2.59059
R33 2.04855 0.00000 0.00000 0.00001 0.00001 2.04856
R34 2.69724 -0.00001 -0.00002 -0.00003 -0.00005 2.69719
R35 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178
R36 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168
R37 2.06039 0.00001 0.00000 0.00002 0.00002 2.06041
A1 2.00702 0.00000 -0.00001 0.00006 0.00005 2.00708
A2 1.93906 0.00000 -0.00003 0.00001 -0.00002 1.93904
A3 1.89413 0.00000 0.00000 -0.00002 -0.00002 1.89411
A4 1.87237 0.00000 0.00002 -0.00001 0.00001 1.87238
A5 1.88049 0.00000 0.00002 -0.00004 -0.00003 1.88046
A6 1.86495 0.00000 0.00001 -0.00001 0.00000 1.86495
A7 1.93373 0.00000 0.00001 0.00000 0.00000 1.93373
A8 1.89839 0.00000 -0.00001 0.00001 0.00000 1.89839
A9 1.94043 0.00000 -0.00002 0.00003 0.00001 1.94044
A10 1.92570 0.00000 -0.00001 0.00000 -0.00001 1.92568
A11 1.91589 0.00000 -0.00001 0.00003 0.00002 1.91591
A12 1.84788 0.00000 0.00004 -0.00006 -0.00002 1.84786
A13 1.93573 0.00000 0.00001 -0.00006 -0.00005 1.93568
A14 1.90835 0.00000 0.00000 0.00005 0.00005 1.90841
A15 1.93703 0.00000 -0.00002 0.00001 -0.00002 1.93702
A16 1.90796 0.00000 -0.00001 0.00006 0.00005 1.90801
A17 1.91029 0.00000 0.00001 -0.00004 -0.00004 1.91026
A18 1.86289 0.00000 0.00002 -0.00001 0.00001 1.86290
A19 1.98728 -0.00001 -0.00003 -0.00008 -0.00011 1.98717
A20 1.95790 0.00000 -0.00002 0.00002 0.00000 1.95790
A21 1.90719 0.00000 0.00000 -0.00004 -0.00004 1.90715
A22 1.87542 0.00000 0.00001 0.00005 0.00006 1.87547
A23 1.86744 0.00001 0.00000 0.00006 0.00006 1.86750
A24 1.86244 0.00000 0.00004 0.00000 0.00005 1.86248
A25 2.04236 0.00000 -0.00001 -0.00003 -0.00004 2.04232
A26 2.10306 -0.00001 0.00001 -0.00002 -0.00001 2.10305
A27 2.13059 0.00001 -0.00001 0.00006 0.00006 2.13065
A28 1.92892 -0.00001 -0.00001 -0.00002 -0.00003 1.92888
A29 1.88384 0.00001 0.00004 0.00004 0.00008 1.88392
A30 1.88135 0.00000 0.00001 -0.00008 -0.00007 1.88128
A31 1.86182 0.00000 0.00000 0.00005 0.00005 1.86187
A32 1.96925 0.00001 0.00000 0.00002 0.00002 1.96927
A33 1.93738 -0.00001 -0.00003 -0.00002 -0.00005 1.93733
A34 2.07322 -0.00002 -0.00001 -0.00003 -0.00005 2.07317
A35 1.92813 0.00001 0.00001 0.00003 0.00004 1.92817
A36 1.92524 0.00000 -0.00001 -0.00005 -0.00007 1.92517
A37 1.88658 0.00000 0.00000 -0.00006 -0.00006 1.88652
A38 2.00260 -0.00001 0.00001 -0.00004 -0.00003 2.00257
A39 1.91633 -0.00001 0.00003 -0.00007 -0.00004 1.91629
A40 1.88839 0.00001 -0.00002 0.00007 0.00005 1.88844
A41 1.88622 0.00001 -0.00001 0.00005 0.00005 1.88626
A42 1.88058 0.00001 -0.00002 0.00005 0.00004 1.88061
A43 2.10836 0.00000 0.00002 0.00001 0.00004 2.10840
A44 2.09876 0.00000 -0.00002 0.00003 0.00001 2.09877
A45 2.07217 0.00000 0.00002 -0.00003 -0.00001 2.07216
A46 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09634
A47 2.10289 -0.00001 0.00001 -0.00007 -0.00006 2.10283
A48 2.08391 0.00001 0.00000 0.00008 0.00008 2.08399
A49 2.11745 0.00000 -0.00001 0.00003 0.00002 2.11747
A50 2.08796 0.00001 -0.00001 0.00009 0.00008 2.08804
A51 2.07776 -0.00001 0.00002 -0.00012 -0.00010 2.07767
A52 2.06976 -0.00001 0.00001 -0.00004 -0.00003 2.06973
A53 2.09120 -0.00001 0.00002 -0.00010 -0.00008 2.09112
A54 2.12223 0.00002 -0.00003 0.00014 0.00011 2.12234
A55 2.09847 0.00001 -0.00001 0.00002 0.00001 2.09848
A56 2.17099 0.00001 0.00001 0.00004 0.00005 2.17104
A57 2.01372 -0.00001 -0.00001 -0.00006 -0.00006 2.01366
A58 2.11211 0.00000 -0.00001 0.00003 0.00002 2.11213
A59 2.09653 0.00001 -0.00002 0.00010 0.00007 2.09660
A60 2.07452 -0.00001 0.00003 -0.00012 -0.00009 2.07443
A61 2.06641 0.00002 0.00003 0.00001 0.00004 2.06646
A62 1.94191 0.00000 -0.00001 0.00001 0.00000 1.94191
A63 1.94185 -0.00001 -0.00001 -0.00005 -0.00006 1.94179
A64 1.84676 0.00002 0.00003 0.00010 0.00012 1.84688
A65 1.91183 0.00000 0.00000 -0.00005 -0.00005 1.91178
A66 1.91015 0.00000 0.00000 0.00000 0.00000 1.91015
A67 1.91010 0.00000 0.00000 -0.00001 -0.00001 1.91009
D1 -0.97728 0.00000 0.00003 0.00012 0.00015 -0.97713
D2 -3.09685 0.00000 0.00005 0.00012 0.00016 -3.09669
D3 1.15826 0.00000 0.00002 0.00017 0.00019 1.15844
D4 -3.10803 0.00000 0.00004 0.00008 0.00011 -3.10792
D5 1.05559 0.00000 0.00005 0.00008 0.00013 1.05571
D6 -0.97249 0.00000 0.00002 0.00013 0.00015 -0.97234
D7 1.12968 0.00000 0.00005 0.00009 0.00014 1.12982
D8 -0.98989 0.00000 0.00006 0.00009 0.00015 -0.98974
D9 -3.01796 0.00000 0.00003 0.00014 0.00017 -3.01779
D10 0.80650 0.00000 0.00003 -0.00017 -0.00014 0.80636
D11 -1.22342 0.00000 0.00002 -0.00025 -0.00023 -1.22365
D12 2.96590 0.00000 0.00003 -0.00021 -0.00018 2.96572
D13 2.97286 0.00000 0.00000 -0.00012 -0.00012 2.97273
D14 0.94294 0.00000 -0.00001 -0.00020 -0.00022 0.94273
D15 -1.15093 0.00000 0.00000 -0.00016 -0.00017 -1.15109
D16 -1.30792 0.00000 0.00003 -0.00016 -0.00013 -1.30805
D17 2.94535 0.00000 0.00001 -0.00024 -0.00022 2.94513
D18 0.85148 0.00000 0.00002 -0.00020 -0.00017 0.85131
D19 0.99376 0.00000 -0.00002 0.00011 0.00009 0.99385
D20 -1.11153 0.00000 -0.00001 0.00004 0.00003 -1.11150
D21 3.12120 0.00000 -0.00003 0.00002 0.00000 3.12120
D22 3.09718 0.00000 -0.00004 0.00012 0.00008 3.09726
D23 0.99188 0.00000 -0.00002 0.00005 0.00002 0.99191
D24 -1.05857 0.00000 -0.00004 0.00003 -0.00001 -1.05858
D25 -1.15602 0.00000 0.00000 0.00006 0.00006 -1.15596
D26 3.02188 0.00000 0.00001 -0.00001 0.00000 3.02188
D27 0.97142 0.00000 -0.00001 -0.00003 -0.00003 0.97139
D28 -0.90684 0.00000 -0.00004 -0.00031 -0.00035 -0.90719
D29 -3.04157 0.00000 -0.00001 -0.00032 -0.00034 -3.04190
D30 1.17984 0.00000 -0.00005 -0.00031 -0.00037 1.17947
D31 1.19868 0.00000 -0.00004 -0.00024 -0.00028 1.19840
D32 -0.93604 0.00000 -0.00002 -0.00026 -0.00027 -0.93632
D33 -2.99782 0.00000 -0.00006 -0.00025 -0.00030 -2.99813
D34 -3.04984 0.00000 -0.00002 -0.00025 -0.00027 -3.05010
D35 1.09862 0.00000 0.00001 -0.00027 -0.00026 1.09836
D36 -0.96316 0.00000 -0.00003 -0.00025 -0.00029 -0.96345
D37 0.78443 0.00001 0.00011 0.00027 0.00038 0.78481
D38 -2.48294 0.00000 0.00000 0.00039 0.00039 -2.48255
D39 2.96393 0.00000 0.00007 0.00028 0.00034 2.96427
D40 -0.30345 0.00000 -0.00004 0.00040 0.00035 -0.30309
D41 -1.32462 0.00001 0.00012 0.00033 0.00045 -1.32417
D42 1.69119 0.00000 0.00002 0.00045 0.00046 1.69166
D43 -0.70849 0.00000 -0.00011 -0.00002 -0.00013 -0.70862
D44 1.33507 0.00001 -0.00007 0.00005 -0.00002 1.33505
D45 -2.81629 0.00000 -0.00011 0.00008 -0.00003 -2.81633
D46 2.56102 0.00000 0.00000 -0.00014 -0.00014 2.56088
D47 -1.67861 0.00001 0.00004 -0.00006 -0.00003 -1.67863
D48 0.45321 0.00000 -0.00001 -0.00004 -0.00004 0.45317
D49 2.96324 0.00000 0.00011 -0.00013 -0.00002 2.96321
D50 0.71365 0.00000 0.00013 -0.00005 0.00008 0.71373
D51 0.89002 0.00000 0.00010 -0.00016 -0.00006 0.88997
D52 -1.35956 0.00000 0.00013 -0.00008 0.00005 -1.35951
D53 -1.26176 0.00000 0.00013 -0.00021 -0.00008 -1.26184
D54 2.77184 0.00000 0.00015 -0.00013 0.00002 2.77187
D55 -1.37602 0.00000 0.00000 -0.00008 -0.00008 -1.37610
D56 1.66960 0.00001 0.00023 0.00016 0.00039 1.67000
D57 0.75871 0.00000 -0.00001 -0.00014 -0.00016 0.75856
D58 -2.47885 0.00001 0.00022 0.00010 0.00032 -2.47853
D59 2.84746 -0.00001 -0.00004 -0.00008 -0.00011 2.84735
D60 -0.39010 0.00000 0.00019 0.00017 0.00036 -0.38974
D61 3.04883 0.00001 0.00064 0.00049 0.00113 3.04996
D62 -1.12572 0.00001 0.00062 0.00052 0.00113 -1.12459
D63 0.99501 0.00000 0.00063 0.00050 0.00113 0.99614
D64 -0.98344 0.00000 0.00063 0.00045 0.00108 -0.98236
D65 1.12519 0.00000 0.00060 0.00047 0.00108 1.12627
D66 -3.03727 0.00000 0.00062 0.00046 0.00108 -3.03619
D67 3.05548 0.00000 0.00011 0.00007 0.00018 3.05566
D68 -0.09277 0.00001 0.00009 0.00019 0.00028 -0.09249
D69 0.00842 -0.00001 -0.00012 -0.00017 -0.00029 0.00813
D70 -3.13983 0.00000 -0.00014 -0.00005 -0.00019 -3.14002
D71 -3.05932 -0.00001 -0.00008 -0.00021 -0.00029 -3.05961
D72 0.07420 0.00000 -0.00016 -0.00003 -0.00020 0.07401
D73 -0.01172 0.00000 0.00015 0.00003 0.00018 -0.01155
D74 3.12180 0.00001 0.00006 0.00021 0.00027 3.12207
D75 0.00061 0.00000 0.00001 0.00010 0.00012 0.00072
D76 3.13759 0.00000 -0.00001 0.00006 0.00006 3.13765
D77 -3.13440 0.00000 0.00003 -0.00001 0.00002 -3.13438
D78 0.00258 0.00000 0.00001 -0.00005 -0.00004 0.00254
D79 -0.00640 0.00000 0.00007 0.00010 0.00017 -0.00623
D80 3.13607 0.00000 0.00002 0.00008 0.00010 3.13617
D81 3.13978 0.00000 0.00008 0.00014 0.00022 3.14000
D82 -0.00094 0.00000 0.00004 0.00012 0.00016 -0.00078
D83 0.00312 -0.00001 -0.00004 -0.00023 -0.00027 0.00284
D84 -3.13570 0.00000 -0.00001 0.00015 0.00013 -3.13556
D85 -3.13936 0.00000 0.00001 -0.00022 -0.00021 -3.13957
D86 0.00501 0.00000 0.00004 0.00016 0.00020 0.00521
D87 0.00601 0.00000 -0.00007 0.00017 0.00010 0.00611
D88 -3.12761 0.00000 0.00001 0.00000 0.00001 -3.12760
D89 -3.13812 -0.00001 -0.00009 -0.00018 -0.00027 -3.13839
D90 0.01144 -0.00001 -0.00001 -0.00035 -0.00036 0.01108
D91 0.00127 0.00000 0.00002 0.00002 0.00004 0.00131
D92 -3.13767 0.00001 0.00005 0.00038 0.00043 -3.13724
D93 1.06742 -0.00001 -0.00001 -0.00020 -0.00021 1.06721
D94 -1.06967 0.00000 0.00000 -0.00011 -0.00011 -1.06977
D95 3.14052 0.00000 -0.00001 -0.00013 -0.00014 3.14038
RMS Force 0.000007 0.000010 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182473 -1.475652 -0.893994
2 6 0 -0.470964 -2.780552 -1.370402
3 6 0 -0.017860 -3.128302 -2.791520
4 6 0 1.514546 -3.234896 -2.868350
5 6 0 2.245057 -2.023662 -2.305149
6 6 0 1.738830 -1.462324 -0.944735
7 8 0 3.264100 -1.609025 -2.840306
8 7 0 2.236400 -2.377947 0.103481
9 6 0 3.661817 -2.722866 0.121394
10 6 0 2.204085 -0.023474 -0.684184
11 6 0 2.160000 0.944346 -1.705229
12 6 0 2.488185 2.268483 -1.427152
13 6 0 2.867786 2.669979 -0.139124
14 6 0 2.905262 1.710006 0.877230
15 6 0 2.570998 0.374378 0.601003
16 1 0 -0.111733 -1.239896 0.135142
17 1 0 -0.179279 -0.654892 -1.523851
18 1 0 -1.560113 -2.662598 -1.336053
19 1 0 -0.237178 -3.612493 -0.691631
20 1 0 -0.363060 -2.349266 -3.484231
21 1 0 -0.466285 -4.069876 -3.126871
22 1 0 1.867206 -3.383601 -3.892814
23 1 0 1.847305 -4.109384 -2.289040
24 1 0 1.670488 -3.218649 0.137925
25 1 0 3.854009 -3.326334 1.013034
26 1 0 4.010381 -3.287063 -0.757346
27 1 0 4.261913 -1.812601 0.192324
28 1 0 1.877001 0.666649 -2.714594
29 1 0 2.455098 3.008465 -2.221954
30 1 0 3.122944 3.705774 0.048780
31 8 0 3.251900 1.972004 2.177430
32 1 0 2.594908 -0.348638 1.408372
33 6 0 3.598515 3.310656 2.531015
34 1 0 2.761325 3.997047 2.357996
35 1 0 4.476372 3.654835 1.971773
36 1 0 3.833277 3.285600 3.595468
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535157 0.000000
3 C 2.524280 1.531603 0.000000
4 C 2.960986 2.528345 1.538030 0.000000
5 C 2.558500 2.970421 2.564679 1.522475 0.000000
6 C 1.557241 2.608085 3.045006 2.625378 1.556307
7 O 3.647237 4.181363 3.616883 2.388552 1.223424
8 N 2.455138 3.108736 3.745097 3.176037 2.434561
9 C 3.833065 4.394162 4.710570 3.716385 2.895550
10 C 2.497950 3.902340 4.360947 3.944524 2.574870
11 C 3.228793 4.572629 4.744424 4.385832 3.029225
12 C 4.429347 5.852566 6.104675 5.771673 4.387767
13 C 4.996698 6.509345 6.998730 6.644357 5.206699
14 C 4.549641 6.051104 6.738961 6.357320 4.950119
15 C 3.370858 4.805575 5.520885 5.116577 3.781872
16 H 1.096020 2.183880 3.484285 3.955474 3.481920
17 H 1.096007 2.151059 2.784025 3.366473 2.891602
18 H 2.154266 1.096056 2.171131 3.482670 3.978279
19 H 2.187041 1.098869 2.166119 2.819437 3.359957
20 H 2.787496 2.160075 1.098139 2.165422 2.880716
21 H 3.483766 2.178890 1.095494 2.165114 3.494795
22 H 3.933384 3.491886 2.198068 1.093622 2.124356
23 H 3.413848 2.825608 2.166529 1.100481 2.123371
24 H 2.513381 2.655710 3.382356 3.010361 2.779700
25 H 4.532323 4.968303 5.431871 4.532834 3.911012
26 H 4.237069 4.551356 4.515506 3.269289 2.666129
27 H 4.235027 5.077318 5.380600 4.351858 3.217084
28 H 3.282600 4.382121 4.242413 3.921360 2.746067
29 H 5.199578 6.542147 6.640770 6.346811 5.037195
30 H 6.031780 7.550011 8.039686 7.698668 6.256045
31 O 5.544490 7.002400 7.835491 7.455877 6.088727
32 H 3.520071 4.799517 5.673816 5.271434 4.088807
33 C 6.805056 8.299670 9.103172 8.737295 7.326342
34 H 6.868505 8.383584 9.220195 9.009448 7.632849
35 H 7.278193 8.778409 9.428575 8.925671 7.450916
36 H 7.493542 8.943408 9.836819 9.469653 8.094936
6 7 8 9 10
6 C 0.000000
7 O 2.437450 0.000000
8 N 1.478072 3.211431 0.000000
9 C 2.534458 3.189121 1.466665 0.000000
10 C 1.534483 2.878622 2.482942 3.171854 0.000000
11 C 2.558866 3.004519 3.783503 4.363536 1.407534
12 C 3.835776 4.199299 4.898525 5.356209 2.426063
13 C 4.358839 5.075758 5.093040 5.457209 2.827062
14 C 3.839765 4.996479 4.213956 4.560046 2.436107
15 C 2.540725 4.031983 2.816873 3.318559 1.394496
16 H 2.154110 4.515063 2.609576 4.054512 2.741165
17 H 2.160201 3.807924 3.384174 4.662335 2.604641
18 H 3.532254 5.161960 4.070233 5.421840 4.643177
19 H 2.931194 4.570518 2.876611 4.081006 4.340608
20 H 3.413744 3.757510 4.430540 5.416617 4.454189
21 H 4.052602 4.478134 4.538976 5.422812 5.428717
22 H 3.521215 2.491627 4.137392 4.446467 4.658245
23 H 2.970833 2.926260 2.978829 3.320404 4.404261
24 H 2.064340 3.741704 1.014013 2.052186 3.342115
25 H 3.432400 4.259739 2.084079 1.093678 4.063457
26 H 2.919714 2.776953 2.171296 1.100909 3.730827
27 H 2.789542 3.199050 2.104807 1.092578 2.864245
28 H 2.772006 2.668059 4.164165 4.766257 2.169289
29 H 4.704496 4.728430 5.871022 6.308375 3.408870
30 H 5.441698 6.050936 6.148220 6.451594 3.910093
31 O 4.881793 6.164544 4.924894 5.141704 3.642621
32 H 2.740489 4.481926 2.439132 2.903715 2.153432
33 C 6.190364 7.291515 6.333126 6.497205 4.837186
34 H 6.462063 7.661800 6.782251 7.139363 5.072472
35 H 6.495034 7.234220 6.700929 6.690476 5.074185
36 H 6.895138 8.105585 6.842496 6.942640 5.649749
11 12 13 14 15
11 C 0.000000
12 C 1.392255 0.000000
13 C 2.435459 1.401540 0.000000
14 C 2.794771 2.407494 1.398544 0.000000
15 C 2.410911 2.776312 2.430155 1.404256 0.000000
16 H 3.649472 4.637786 4.923400 4.284259 3.165431
17 H 2.839487 3.958641 4.717716 4.568625 3.624698
18 H 5.194764 6.380641 7.033869 6.630073 5.481012
19 H 5.247725 6.523379 7.029617 6.376931 5.044988
20 H 4.514261 5.803858 6.842581 6.795730 5.719796
21 H 5.836168 7.196717 8.091249 7.797897 6.547788
22 H 4.858228 6.197674 7.192856 7.055191 5.900180
23 H 5.096940 6.467671 7.184934 6.708937 5.383326
24 H 4.579014 5.764262 6.015498 5.134480 3.732989
25 H 5.338289 6.254755 6.185133 5.126723 3.938420
26 H 4.714574 5.799121 6.097053 5.372506 4.162101
27 H 3.952152 4.735405 4.706057 3.836452 2.794475
28 H 1.084444 2.144044 3.409990 3.879060 3.400035
29 H 2.148179 1.086452 2.150132 3.390218 3.862762
30 H 3.410175 2.155713 1.083183 2.171820 3.421665
31 O 4.162136 3.696509 2.449721 1.370884 2.345455
32 H 3.399334 3.860170 3.403124 2.148592 1.084052
33 C 5.061079 4.240996 2.841492 2.403682 3.660938
34 H 5.117654 4.170119 2.829850 2.728359 4.030754
35 H 5.121785 4.174632 2.830790 2.729243 4.033715
36 H 6.031478 5.298161 3.906192 3.276053 4.362955
16 17 18 19 20
16 H 0.000000
17 H 1.760412 0.000000
18 H 2.507250 2.443942 0.000000
19 H 2.515653 3.073003 1.751496 0.000000
20 H 3.793907 2.597646 2.479069 3.067605 0.000000
21 H 4.333039 3.783406 2.526642 2.488389 1.760359
22 H 4.973540 4.152823 4.336288 3.837759 2.492163
23 H 4.236561 4.077508 3.822548 2.672767 3.067932
24 H 2.663040 3.571553 3.594244 2.117183 4.243955
25 H 4.566292 5.462582 5.938979 4.441349 6.242092
26 H 4.688203 5.006906 5.635181 4.260514 5.238544
27 H 4.411353 4.899973 6.079015 4.925729 5.932574
28 H 3.963706 2.718939 4.979760 5.183935 3.834834
29 H 5.494824 4.565904 7.004834 7.309400 6.183901
30 H 5.910181 5.691507 8.025270 8.086758 7.829297
31 O 5.079495 5.689733 7.548482 7.182742 7.987222
32 H 3.121115 4.048190 5.490946 4.804527 6.057198
33 C 6.341425 6.814635 8.788938 8.545641 9.160348
34 H 6.373469 6.734719 8.756238 8.729052 9.174371
35 H 6.955739 7.243495 9.342956 9.062303 9.446550
36 H 6.929435 7.604967 9.422825 9.084686 9.974121
21 22 23 24 25
21 H 0.000000
22 H 2.550064 0.000000
23 H 2.460939 1.760468 0.000000
24 H 3.993655 4.038906 2.591299 0.000000
25 H 6.029644 5.293204 3.942552 2.354820 0.000000
26 H 5.125230 3.799168 2.775103 2.506251 1.777706
27 H 6.202274 4.989090 4.154842 2.948799 1.769558
28 H 5.300531 4.218154 4.795046 4.824422 5.809275
29 H 7.710789 6.632940 7.144066 6.705340 7.249260
30 H 9.133896 8.208062 8.256473 7.075677 7.135459
31 O 8.858038 8.212658 7.674993 5.796838 5.458089
32 H 6.617171 6.151677 5.326629 3.271934 3.257038
33 C 10.149213 9.438013 9.019793 7.216370 6.813162
34 H 10.275042 9.713189 9.388536 7.627903 7.525609
35 H 10.492721 9.525792 9.238486 7.647272 7.074125
36 H 10.852608 10.218515 9.656982 7.677077 7.098385
26 27 28 29 30
26 H 0.000000
27 H 1.771773 0.000000
28 H 4.900404 4.503849 0.000000
29 H 6.648131 5.686475 2.461908 0.000000
30 H 7.094867 5.636516 4.292422 2.467486 0.000000
31 O 6.070090 4.391356 5.246541 4.589524 2.748407
32 H 3.915129 2.529993 4.306396 4.946610 4.308778
33 C 7.383282 5.670744 6.121339 4.897901 2.558081
34 H 8.020209 6.379178 6.132271 4.695425 2.355438
35 H 7.473633 5.753720 6.135798 4.700073 2.352077
36 H 7.885319 6.144654 7.106532 5.984863 3.641444
31 32 33 34 35
31 O 0.000000
32 H 2.531495 0.000000
33 C 1.427289 3.957018 0.000000
34 H 2.091427 4.451344 1.096337 0.000000
35 H 2.091303 4.459274 1.096286 1.790994 0.000000
36 H 2.018505 4.418669 1.090321 1.785098 1.785018
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531108 -0.180873 1.568452
2 6 0 3.026378 0.041512 1.835695
3 6 0 3.879353 -0.686749 0.792680
4 6 0 3.513764 -0.231377 -0.630175
5 6 0 2.024958 -0.310547 -0.938582
6 6 0 1.048597 0.230175 0.146051
7 8 0 1.637920 -0.658423 -2.045809
8 7 0 1.092461 1.705024 0.058919
9 6 0 0.904028 2.341110 -1.249130
10 6 0 -0.384567 -0.288792 -0.031017
11 6 0 -0.628958 -1.640952 -0.336119
12 6 0 -1.935287 -2.119146 -0.392752
13 6 0 -3.030143 -1.278084 -0.151466
14 6 0 -2.787550 0.063970 0.158317
15 6 0 -1.471010 0.548567 0.220161
16 1 0 0.915439 0.365985 2.291748
17 1 0 1.308075 -1.245594 1.702086
18 1 0 3.262673 -0.322313 2.842241
19 1 0 3.274517 1.111996 1.837076
20 1 0 3.716263 -1.769119 0.880917
21 1 0 4.946660 -0.513193 0.968296
22 1 0 4.038652 -0.809061 -1.396193
23 1 0 3.814686 0.818662 -0.764049
24 1 0 1.929362 2.062065 0.506515
25 1 0 0.874711 3.424047 -1.099066
26 1 0 1.689293 2.117444 -1.987596
27 1 0 -0.052854 2.032074 -1.676449
28 1 0 0.194812 -2.317651 -0.534868
29 1 0 -2.115195 -3.163412 -0.632581
30 1 0 -4.036517 -1.674846 -0.206928
31 8 0 -3.766287 0.987019 0.421714
32 1 0 -1.308120 1.589538 0.475140
33 6 0 -5.128350 0.562346 0.381846
34 1 0 -5.322982 -0.219480 1.125366
35 1 0 -5.401626 0.196609 -0.614848
36 1 0 -5.722066 1.445352 0.619756
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000056 -0.000011 -0.000010 Ang= -0.01 deg.
Inv3: Mode=1 IEnd= 17395392.
NFock= 9 Conv=0.44D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002446 -0.000005193 -0.000003094
2 6 0.000004105 0.000004164 0.000000479
3 6 -0.000000231 0.000002835 0.000002064
4 6 0.000009021 -0.000004131 0.000002666
5 6 -0.000004091 0.000003940 0.000001455
6 6 0.000007002 -0.000000687 -0.000005744
7 8 -0.000002305 0.000000559 0.000001017
8 7 -0.000006700 0.000002528 0.000002933
9 6 0.000009999 -0.000002402 -0.000002548
10 6 0.000006510 -0.000008072 0.000006188
11 6 -0.000001065 0.000002628 0.000000742
12 6 0.000000421 -0.000005481 -0.000010812
13 6 0.000010246 0.000008446 0.000013542
14 6 -0.000021166 -0.000002249 -0.000011389
15 6 0.000004469 -0.000001216 -0.000000090
16 1 -0.000000821 0.000001763 -0.000000934
17 1 -0.000000010 0.000001470 0.000000144
18 1 -0.000003033 0.000001471 0.000000952
19 1 -0.000000093 0.000000087 0.000001071
20 1 0.000000279 -0.000000432 -0.000000798
21 1 -0.000001645 -0.000000658 -0.000001041
22 1 -0.000000716 -0.000002122 0.000000534
23 1 -0.000005147 -0.000000097 0.000001338
24 1 -0.000003050 0.000001459 -0.000002020
25 1 -0.000003835 0.000000869 0.000000278
26 1 -0.000005639 0.000000879 0.000003533
27 1 -0.000002044 -0.000000808 0.000002118
28 1 0.000002232 0.000001016 0.000005642
29 1 0.000001569 -0.000004621 0.000004288
30 1 0.000000089 -0.000006159 -0.000004732
31 8 0.000011449 0.000002033 0.000000334
32 1 -0.000004378 0.000007099 -0.000004079
33 6 -0.000000637 0.000004928 -0.000001605
34 1 0.000001579 -0.000002271 -0.000002041
35 1 0.000000805 -0.000001407 0.000000505
36 1 -0.000000723 -0.000000169 -0.000000897
-------------------------------------------------------------------
Berny optimization.
7 8 9 10 11
DE= -6.06D-08 DEPred=-5.09D-08 R= 1.19D+00
ITU= 0 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00250 0.00411 0.00465 0.00508 0.00637
Eigenvalues --- 0.01038 0.01400 0.01621 0.01706 0.01724
Eigenvalues --- 0.01813 0.01947 0.01965 0.02044 0.02160
Eigenvalues --- 0.02205 0.02291 0.02415 0.02516 0.02657
Eigenvalues --- 0.03407 0.03784 0.04166 0.04685 0.04843
Eigenvalues --- 0.05269 0.05395 0.05772 0.06730 0.06771
Eigenvalues --- 0.07078 0.07544 0.07970 0.08002 0.08588
Eigenvalues --- 0.08792 0.09192 0.09581 0.10317 0.10794
Eigenvalues --- 0.10867 0.12118 0.12400 0.13551 0.14630
Eigenvalues --- 0.15850 0.15914 0.15996 0.16000 0.16002
Eigenvalues --- 0.16017 0.16032 0.16173 0.16533 0.16681
Eigenvalues --- 0.18573 0.20735 0.21824 0.23499 0.23577
Eigenvalues --- 0.23902 0.24547 0.25214 0.25451 0.25760
Eigenvalues --- 0.26522 0.26729 0.27105 0.28601 0.29124
Eigenvalues --- 0.30061 0.31061 0.31590 0.33853 0.34154
Eigenvalues --- 0.34404 0.34445 0.34499 0.34512 0.34541
Eigenvalues --- 0.34591 0.34610 0.34615 0.34645 0.34654
Eigenvalues --- 0.34722 0.34728 0.34795 0.34837 0.34935
Eigenvalues --- 0.37476 0.39667 0.39784 0.40044 0.40872
Eigenvalues --- 0.44103 0.44928 0.49884 0.52534 0.53238
Eigenvalues --- 0.54268 0.89628
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 0.99855 0.00409 -0.00208 0.00068
-0.00123
R1 2.90103 -0.00001 0.00000 -0.00001 -0.00002 2.90101
R2 2.94276 0.00000 0.00000 0.00001 0.00001 2.94277
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07125 0.00000 0.00000 0.00001 0.00001 2.07125
R7 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656
R8 2.90646 0.00000 0.00000 0.00001 0.00001 2.90647
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07018 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87706 0.00000 0.00000 -0.00001 -0.00001 2.87705
R12 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665
R13 2.07961 0.00000 0.00000 -0.00001 -0.00001 2.07960
R14 2.94099 0.00000 0.00000 -0.00001 -0.00001 2.94098
R15 2.31194 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79315 -0.00001 0.00000 -0.00003 -0.00003 2.79312
R17 2.89975 0.00000 0.00000 -0.00001 -0.00001 2.89974
R18 2.77159 0.00000 0.00000 0.00001 0.00001 2.77161
R19 1.91621 0.00000 0.00000 0.00000 0.00000 1.91620
R20 2.06675 0.00000 0.00000 -0.00001 -0.00001 2.06674
R21 2.08042 0.00000 0.00000 -0.00001 -0.00001 2.08040
R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468
R23 2.65985 0.00000 0.00000 0.00001 0.00000 2.65986
R24 2.63522 0.00000 0.00000 -0.00002 -0.00002 2.63519
R25 2.63098 -0.00001 0.00000 -0.00002 -0.00002 2.63096
R26 2.04930 -0.00001 0.00000 -0.00002 -0.00002 2.04929
R27 2.64853 0.00000 0.00000 0.00002 0.00002 2.64854
R28 2.05310 -0.00001 0.00000 -0.00001 -0.00001 2.05308
R29 2.64287 -0.00001 0.00000 -0.00003 -0.00002 2.64284
R30 2.04692 -0.00001 0.00000 -0.00001 -0.00001 2.04691
R31 2.65366 0.00000 0.00000 0.00000 0.00000 2.65366
R32 2.59059 0.00000 0.00000 0.00000 0.00000 2.59060
R33 2.04856 -0.00001 0.00000 -0.00002 -0.00002 2.04855
R34 2.69719 0.00000 0.00000 -0.00001 -0.00001 2.69717
R35 2.07178 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00708 0.00000 0.00000 -0.00002 -0.00002 2.00706
A2 1.93904 0.00000 0.00000 -0.00001 0.00000 1.93904
A3 1.89411 0.00000 0.00000 0.00002 0.00002 1.89412
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88046 0.00000 0.00000 0.00001 0.00001 1.88047
A6 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495
A7 1.93373 0.00000 0.00000 0.00000 0.00000 1.93373
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94044 0.00000 0.00000 -0.00001 -0.00001 1.94043
A10 1.92568 0.00000 0.00000 0.00001 0.00002 1.92570
A11 1.91591 0.00000 0.00000 -0.00001 -0.00001 1.91590
A12 1.84786 0.00000 0.00000 0.00000 0.00000 1.84785
A13 1.93568 0.00000 0.00000 -0.00001 -0.00001 1.93567
A14 1.90841 0.00000 0.00000 0.00001 0.00001 1.90842
A15 1.93702 0.00000 0.00000 0.00000 0.00000 1.93702
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86290 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98717 0.00000 0.00000 -0.00005 -0.00005 1.98712
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90715 0.00000 0.00000 -0.00003 -0.00003 1.90712
A22 1.87547 0.00000 0.00000 0.00003 0.00003 1.87550
A23 1.86750 0.00000 0.00000 0.00003 0.00003 1.86754
A24 1.86248 0.00000 0.00000 0.00002 0.00002 1.86251
A25 2.04232 0.00000 0.00000 -0.00003 -0.00003 2.04229
A26 2.10305 0.00000 0.00000 0.00002 0.00002 2.10307
A27 2.13065 0.00000 0.00000 0.00002 0.00002 2.13066
A28 1.92888 0.00000 0.00000 -0.00003 -0.00003 1.92885
A29 1.88392 0.00000 0.00000 -0.00001 -0.00001 1.88391
A30 1.88128 0.00000 0.00000 0.00001 0.00001 1.88130
A31 1.86187 0.00000 0.00000 0.00002 0.00002 1.86189
A32 1.96927 0.00000 0.00000 0.00002 0.00002 1.96928
A33 1.93733 0.00000 0.00000 -0.00001 0.00000 1.93732
A34 2.07317 0.00000 0.00000 -0.00002 -0.00002 2.07315
A35 1.92817 0.00000 0.00000 -0.00003 -0.00003 1.92814
A36 1.92517 0.00000 0.00000 -0.00001 -0.00001 1.92516
A37 1.88652 0.00000 0.00000 -0.00002 -0.00003 1.88650
A38 2.00257 0.00000 0.00000 -0.00003 -0.00003 2.00254
A39 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629
A40 1.88844 0.00000 0.00000 0.00002 0.00002 1.88845
A41 1.88626 0.00000 0.00000 0.00001 0.00001 1.88628
A42 1.88061 0.00000 0.00000 0.00003 0.00003 1.88064
A43 2.10840 -0.00001 0.00000 -0.00001 -0.00001 2.10838
A44 2.09877 0.00001 0.00000 0.00003 0.00003 2.09880
A45 2.07216 0.00000 0.00000 -0.00002 -0.00002 2.07214
A46 2.09634 0.00000 0.00000 0.00001 0.00001 2.09636
A47 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281
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26 1 0 1.689151 2.116953 -1.987851
27 1 0 -0.052991 2.032118 -1.676462
28 1 0 0.194763 -2.317700 -0.534578
29 1 0 -2.115255 -3.163438 -0.632248
30 1 0 -4.036549 -1.674822 -0.206828
31 8 0 -3.766283 0.987112 0.421552
32 1 0 -1.308131 1.589558 0.475107
33 6 0 -5.128344 0.562449 0.381737
34 1 0 -5.322962 -0.219295 1.125343
35 1 0 -5.401625 0.196602 -0.614915
36 1 0 -5.722061 1.445481 0.619555
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000056 -0.000003 0.000002 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 17395392.
NFock= 8 Conv=0.41D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000829 -0.000000646 -0.000001495
2 6 -0.000000058 0.000002645 -0.000000845
3 6 -0.000001023 0.000000221 0.000000251
4 6 0.000003473 -0.000003174 0.000001873
5 6 0.000000203 0.000003277 0.000000169
6 6 0.000000836 0.000003487 -0.000003124
7 8 -0.000000494 -0.000001015 -0.000000793
8 7 -0.000002282 -0.000000658 0.000006624
9 6 0.000001576 -0.000000440 -0.000000402
10 6 -0.000001634 -0.000004873 -0.000001852
11 6 -0.000000496 -0.000002570 -0.000000220
12 6 0.000001685 0.000003246 -0.000001716
13 6 0.000002948 0.000003113 -0.000001399
14 6 -0.000001501 -0.000003498 -0.000005786
15 6 0.000001450 0.000001816 0.000005118
16 1 -0.000000539 0.000001788 -0.000000033
17 1 0.000000034 0.000000928 -0.000000495
18 1 -0.000000531 0.000000754 -0.000000205
19 1 -0.000001919 0.000000466 0.000000171
20 1 0.000000287 -0.000000197 -0.000000063
21 1 -0.000001002 0.000000030 -0.000000160
22 1 -0.000000330 -0.000000967 0.000001451
23 1 -0.000002701 -0.000000469 0.000000615
24 1 -0.000001518 -0.000000326 0.000000345
25 1 -0.000000776 0.000000125 0.000001525
26 1 -0.000001029 -0.000001454 0.000002386
27 1 -0.000000956 -0.000001638 0.000000984
28 1 0.000001819 0.000000978 0.000000021
29 1 0.000001500 -0.000002917 -0.000000567
30 1 0.000000383 -0.000002876 -0.000001156
31 8 0.000004228 -0.000002214 0.000003668
32 1 -0.000001618 0.000001479 -0.000001221
33 6 -0.000001115 0.000006482 -0.000001439
34 1 0.000001425 0.000000365 -0.000001141
35 1 0.000001292 -0.000000696 0.000000454
36 1 -0.000000786 -0.000000571 -0.000001544
-------------------------------------------------------------------
Berny optimization.
7 8 9 10 11
12
DE= 6.26D-09 DEPred=-5.91D-09 R=-1.06D+00
Trust test=-1.06D+00 RLast= 1.14D-03 DXMaxT set to 1.78D-01
ITU= -1 0 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00255 0.00410 0.00464 0.00488 0.00577
Eigenvalues --- 0.01049 0.01414 0.01604 0.01653 0.01714
Eigenvalues --- 0.01818 0.01962 0.01968 0.02040 0.02094
Eigenvalues --- 0.02210 0.02314 0.02415 0.02595 0.02658
Eigenvalues --- 0.03437 0.03794 0.04167 0.04688 0.04847
Eigenvalues --- 0.05292 0.05395 0.05761 0.06718 0.06766
Eigenvalues --- 0.07077 0.07545 0.07974 0.08009 0.08586
Eigenvalues --- 0.08805 0.09188 0.09536 0.10384 0.10794
Eigenvalues --- 0.10838 0.12132 0.12413 0.14103 0.14639
Eigenvalues --- 0.15733 0.15922 0.15992 0.15999 0.16013
Eigenvalues --- 0.16032 0.16096 0.16129 0.16537 0.16831
Eigenvalues --- 0.18586 0.20691 0.21844 0.23026 0.23537
Eigenvalues --- 0.23951 0.24462 0.25226 0.25466 0.25764
Eigenvalues --- 0.26516 0.26721 0.27006 0.28579 0.29218
Eigenvalues --- 0.30332 0.30928 0.31561 0.33816 0.34201
Eigenvalues --- 0.34386 0.34450 0.34511 0.34513 0.34574
Eigenvalues --- 0.34603 0.34610 0.34616 0.34649 0.34656
Eigenvalues --- 0.34726 0.34772 0.34806 0.34868 0.34924
Eigenvalues --- 0.38299 0.39654 0.39786 0.40053 0.40546
Eigenvalues --- 0.44117 0.45439 0.50245 0.52540 0.53216
Eigenvalues --- 0.53924 0.89645
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs: 1.08416 -0.06644 -0.01950 0.00158
0.00020
R1 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101
R2 2.94277 0.00000 0.00000 0.00001 0.00001 2.94278
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07115 0.00000 0.00000 0.00000 0.00000 2.07116
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07125 0.00000 0.00000 0.00000 0.00000 2.07126
R7 2.07656 0.00000 0.00000 0.00000 0.00000 2.07657
R8 2.90647 0.00000 0.00000 0.00000 0.00001 2.90647
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87705 0.00000 0.00000 0.00000 0.00000 2.87705
R12 2.06665 0.00000 0.00000 0.00000 0.00000 2.06664
R13 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960
R14 2.94098 0.00000 0.00000 -0.00001 -0.00001 2.94097
R15 2.31193 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79312 0.00001 0.00000 0.00002 0.00002 2.79314
R17 2.89974 0.00000 0.00000 -0.00001 -0.00002 2.89973
R18 2.77161 0.00000 0.00000 0.00002 0.00002 2.77162
R19 1.91620 0.00000 0.00000 0.00000 0.00000 1.91621
R20 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674
R21 2.08040 0.00000 0.00000 0.00000 -0.00001 2.08040
R22 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467
R23 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986
R24 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519
R25 2.63096 0.00000 0.00000 0.00000 0.00000 2.63095
R26 2.04929 0.00000 0.00000 0.00000 -0.00001 2.04928
R27 2.64854 0.00000 0.00000 0.00000 0.00000 2.64855
R28 2.05308 0.00000 0.00000 -0.00001 -0.00001 2.05308
R29 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284
R30 2.04691 0.00000 0.00000 -0.00001 -0.00001 2.04690
R31 2.65366 0.00000 0.00000 0.00000 0.00000 2.65366
R32 2.59060 0.00000 0.00000 0.00001 0.00001 2.59061
R33 2.04855 0.00000 0.00000 -0.00001 -0.00001 2.04854
R34 2.69717 0.00000 0.00000 0.00001 0.00000 2.69718
R35 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00706 0.00000 0.00000 0.00001 0.00001 2.00707
A2 1.93904 0.00000 0.00000 0.00001 0.00000 1.93904
A3 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047
A6 1.86495 0.00000 0.00000 -0.00001 -0.00001 1.86494
A7 1.93373 0.00000 0.00000 0.00001 0.00001 1.93374
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043
A10 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570
A11 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590
A12 1.84785 0.00000 0.00000 -0.00001 -0.00001 1.84784
A13 1.93567 0.00000 0.00000 0.00000 -0.00001 1.93566
A14 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842
A15 1.93702 0.00000 0.00000 0.00001 0.00001 1.93703
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98712 0.00000 -0.00001 -0.00002 -0.00003 1.98709
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90712 0.00000 0.00000 -0.00001 -0.00001 1.90711
A22 1.87550 0.00000 0.00000 0.00000 0.00001 1.87551
A23 1.86754 0.00000 0.00000 0.00003 0.00003 1.86757
A24 1.86251 0.00000 0.00000 0.00001 0.00001 1.86252
A25 2.04229 0.00000 0.00000 -0.00002 -0.00002 2.04227
A26 2.10307 0.00000 0.00000 0.00001 0.00001 2.10307
A27 2.13066 0.00000 0.00000 0.00001 0.00002 2.13068
A28 1.92885 0.00000 0.00000 -0.00001 -0.00002 1.92884
A29 1.88391 0.00000 0.00000 0.00000 0.00001 1.88391
A30 1.88130 0.00000 0.00000 0.00000 0.00000 1.88129
A31 1.86189 0.00000 0.00000 0.00002 0.00002 1.86191
A32 1.96928 0.00000 0.00000 0.00000 0.00000 1.96929
A33 1.93732 0.00000 0.00000 -0.00001 -0.00001 1.93732
A34 2.07315 0.00000 0.00000 -0.00001 -0.00002 2.07314
A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813
A36 1.92516 0.00000 0.00000 -0.00001 -0.00001 1.92515
A37 1.88650 0.00000 0.00000 0.00000 0.00000 1.88650
A38 2.00254 0.00000 0.00000 0.00000 -0.00001 2.00254
A39 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629
A40 1.88845 0.00000 0.00000 0.00000 0.00000 1.88846
A41 1.88628 0.00000 0.00000 0.00000 0.00000 1.88628
A42 1.88064 0.00000 0.00000 0.00001 0.00001 1.88065
A43 2.10838 0.00000 0.00000 -0.00001 -0.00001 2.10838
A44 2.09880 0.00000 0.00000 0.00001 0.00001 2.09881
A45 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07214
A46 2.09636 0.00000 0.00000 0.00001 0.00001 2.09636
A47 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281
A48 2.08400 0.00000 0.00000 -0.00001 -0.00001 2.08399
A49 2.11748 0.00000 0.00000 0.00000 0.00000 2.11748
A50 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805
A51 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765
A52 2.06970 0.00000 0.00000 -0.00001 -0.00001 2.06970
A53 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110
A54 2.12238 0.00000 0.00000 0.00001 0.00001 2.12239
A55 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851
A56 2.17103 0.00000 0.00000 -0.00001 -0.00001 2.17102
A57 2.01366 0.00000 0.00000 0.00000 0.00000 2.01365
A58 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213
A59 2.09662 0.00000 0.00000 0.00000 0.00001 2.09663
A60 2.07441 0.00000 0.00000 0.00000 0.00000 2.07440
A61 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645
A62 1.94190 0.00000 0.00000 0.00000 0.00000 1.94190
A63 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179
A64 1.84689 0.00000 0.00000 -0.00002 -0.00002 1.84687
A65 1.91178 0.00000 0.00000 0.00001 0.00001 1.91179
A66 1.91016 0.00000 0.00000 0.00000 0.00000 1.91016
A67 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009
D1 -0.97714 0.00000 0.00000 0.00004 0.00005 -0.97709
D2 -3.09671 0.00000 0.00000 0.00003 0.00003 -3.09668
D3 1.15842 0.00000 0.00000 0.00004 0.00005 1.15847
D4 -3.10791 0.00000 0.00000 0.00004 0.00004 -3.10787
D5 1.05570 0.00000 0.00000 0.00003 0.00003 1.05573
D6 -0.97235 0.00000 0.00000 0.00004 0.00004 -0.97231
D7 1.12982 0.00000 0.00000 0.00004 0.00005 1.12987
D8 -0.98975 0.00000 0.00000 0.00003 0.00004 -0.98972
D9 -3.01780 0.00000 0.00000 0.00005 0.00005 -3.01775
D10 0.80644 0.00000 0.00000 0.00000 0.00000 0.80645
D11 -1.22356 0.00000 0.00000 -0.00002 -0.00002 -1.22358
D12 2.96581 0.00000 0.00000 -0.00001 -0.00001 2.96581
D13 2.97281 0.00000 0.00000 0.00001 0.00001 2.97282
D14 0.94280 0.00000 0.00000 -0.00001 -0.00001 0.94280
D15 -1.15101 0.00000 0.00000 0.00000 0.00000 -1.15101
D16 -1.30798 0.00000 0.00000 0.00000 0.00000 -1.30798
D17 2.94520 0.00000 0.00000 -0.00002 -0.00002 2.94518
D18 0.85139 0.00000 0.00000 -0.00001 -0.00001 0.85138
D19 0.99386 0.00000 0.00000 -0.00002 -0.00001 0.99385
D20 -1.11149 0.00000 0.00000 -0.00001 -0.00001 -1.11150
D21 3.12120 0.00000 0.00000 -0.00001 -0.00001 3.12120
D22 3.09729 0.00000 0.00000 -0.00001 0.00000 3.09728
D23 0.99193 0.00000 0.00000 0.00000 0.00000 0.99193
D24 -1.05856 0.00000 0.00000 0.00000 0.00000 -1.05856
D25 -1.15593 0.00000 0.00000 -0.00002 -0.00002 -1.15595
D26 3.02190 0.00000 0.00000 -0.00002 -0.00002 3.02189
D27 0.97141 0.00000 0.00000 -0.00002 -0.00001 0.97140
D28 -0.90728 0.00000 -0.00001 -0.00005 -0.00007 -0.90735
D29 -3.04200 0.00000 -0.00001 -0.00004 -0.00005 -3.04205
D30 1.17937 0.00000 -0.00002 -0.00004 -0.00006 1.17931
D31 1.19832 0.00000 -0.00001 -0.00006 -0.00007 1.19825
D32 -0.93640 0.00000 -0.00001 -0.00004 -0.00005 -0.93645
D33 -2.99822 0.00000 -0.00001 -0.00004 -0.00006 -2.99828
D34 -3.05019 0.00000 -0.00001 -0.00006 -0.00007 -3.05026
D35 1.09828 0.00000 -0.00001 -0.00005 -0.00006 1.09822
D36 -0.96354 0.00000 -0.00001 -0.00005 -0.00006 -0.96360
D37 0.78500 0.00000 0.00002 0.00010 0.00013 0.78512
D38 -2.48233 0.00000 0.00002 0.00014 0.00016 -2.48217
D39 2.96444 0.00000 0.00002 0.00009 0.00011 2.96455
D40 -0.30289 0.00000 0.00002 0.00012 0.00015 -0.30274
D41 -1.32394 0.00000 0.00003 0.00011 0.00014 -1.32380
D42 1.69192 0.00000 0.00003 0.00015 0.00017 1.69210
D43 -0.70880 0.00000 -0.00002 -0.00007 -0.00009 -0.70889
D44 1.33485 0.00000 -0.00002 -0.00006 -0.00008 1.33477
D45 -2.81651 0.00000 -0.00002 -0.00006 -0.00008 -2.81659
D46 2.56067 0.00000 -0.00002 -0.00011 -0.00013 2.56054
D47 -1.67887 0.00000 -0.00002 -0.00010 -0.00012 -1.67899
D48 0.45295 0.00000 -0.00002 -0.00009 -0.00011 0.45284
D49 2.96320 0.00000 0.00000 -0.00008 -0.00008 2.96312
D50 0.71378 0.00000 0.00000 -0.00005 -0.00004 0.71373
D51 0.88999 0.00000 0.00000 -0.00008 -0.00008 0.88991
D52 -1.35943 0.00000 0.00001 -0.00005 -0.00004 -1.35947
D53 -1.26185 0.00000 -0.00001 -0.00008 -0.00009 -1.26194
D54 2.77192 0.00000 0.00000 -0.00006 -0.00005 2.77187
D55 -1.37608 0.00000 0.00000 0.00007 0.00007 -1.37601
D56 1.66999 0.00000 0.00001 0.00006 0.00007 1.67006
D57 0.75856 0.00000 0.00000 0.00005 0.00005 0.75861
D58 -2.47856 0.00000 0.00001 0.00004 0.00005 -2.47851
D59 2.84738 0.00000 0.00000 0.00007 0.00007 2.84745
D60 -0.38974 0.00000 0.00001 0.00006 0.00007 -0.38967
D61 3.05026 0.00000 0.00004 -0.00007 -0.00002 3.05024
D62 -1.12430 0.00000 0.00004 -0.00007 -0.00003 -1.12433
D63 0.99643 0.00000 0.00004 -0.00006 -0.00002 0.99641
D64 -0.98214 0.00000 0.00003 -0.00009 -0.00006 -0.98220
D65 1.12648 0.00000 0.00003 -0.00010 -0.00006 1.12642
D66 -3.03597 0.00000 0.00003 -0.00009 -0.00006 -3.03602
D67 3.05569 0.00000 0.00001 -0.00001 0.00000 3.05569
D68 -0.09247 0.00000 0.00001 -0.00001 0.00000 -0.09247
D69 0.00819 0.00000 0.00000 0.00000 0.00000 0.00820
D70 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997
D71 -3.05962 0.00000 -0.00001 0.00001 0.00000 -3.05962
D72 0.07396 0.00000 -0.00001 -0.00002 -0.00003 0.07393
D73 -0.01159 0.00000 0.00000 0.00000 0.00000 -0.01159
D74 3.12199 0.00000 0.00000 -0.00003 -0.00003 3.12196
D75 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070
D76 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764
D77 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439
D78 0.00254 0.00000 0.00000 0.00001 0.00001 0.00255
D79 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627
D80 3.13611 0.00000 0.00000 0.00002 0.00002 3.13613
D81 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995
D82 -0.00084 0.00000 0.00000 0.00002 0.00001 -0.00083
D83 0.00290 0.00000 0.00000 0.00000 0.00000 0.00291
D84 -3.13568 0.00000 -0.00001 0.00003 0.00002 -3.13566
D85 -3.13950 0.00000 0.00000 -0.00002 -0.00002 -3.13951
D86 0.00511 0.00000 0.00000 0.00000 0.00000 0.00511
D87 0.00609 0.00000 0.00000 0.00000 0.00000 0.00610
D88 -3.12759 0.00000 0.00000 0.00003 0.00003 -3.12756
D89 -3.13825 0.00000 0.00001 -0.00002 -0.00002 -3.13826
D90 0.01125 0.00000 0.00001 0.00001 0.00002 0.01127
D91 0.00149 0.00000 0.00002 0.00009 0.00011 0.00160
D92 -3.13722 0.00000 0.00001 0.00011 0.00012 -3.13710
D93 1.06710 0.00000 -0.00001 -0.00008 -0.00009 1.06701
D94 -1.06988 0.00000 -0.00001 -0.00009 -0.00011 -1.06998
D95 3.14027 0.00000 -0.00001 -0.00009 -0.00010 3.14017
RMS Force 0.000001 0.000010 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182448 -1.475607 -0.894083
2 6 0 -0.470951 -2.780534 -1.370436
3 6 0 -0.017754 -3.128405 -2.791495
4 6 0 1.514670 -3.235007 -2.868182
5 6 0 2.245018 -2.023580 -2.305192
6 6 0 1.738817 -1.462276 -0.944767
7 8 0 3.263867 -1.608729 -2.840548
8 7 0 2.236334 -2.377911 0.103452
9 6 0 3.661750 -2.722908 0.121307
10 6 0 2.204070 -0.023450 -0.684160
11 6 0 2.159911 0.944411 -1.705168
12 6 0 2.488126 2.268527 -1.427097
13 6 0 2.867821 2.670011 -0.139079
14 6 0 2.905291 1.710016 0.877234
15 6 0 2.571018 0.374392 0.601009
16 1 0 -0.111796 -1.239795 0.135029
17 1 0 -0.179288 -0.654874 -1.523988
18 1 0 -1.560109 -2.662589 -1.336145
19 1 0 -0.237199 -3.612424 -0.691586
20 1 0 -0.362895 -2.349433 -3.484308
21 1 0 -0.466154 -4.070008 -3.126807
22 1 0 1.867412 -3.383944 -3.892583
23 1 0 1.847347 -4.109357 -2.288626
24 1 0 1.670395 -3.218597 0.137829
25 1 0 3.853863 -3.326606 1.012800
26 1 0 4.010264 -3.286909 -0.757567
27 1 0 4.261884 -1.812689 0.192482
28 1 0 1.876840 0.666737 -2.714506
29 1 0 2.454990 3.008525 -2.221867
30 1 0 3.123030 3.705789 0.048784
31 8 0 3.252119 1.971966 2.177402
32 1 0 2.594902 -0.348590 1.408393
33 6 0 3.598589 3.310641 2.531022
34 1 0 2.761327 3.996937 2.358002
35 1 0 4.476421 3.654921 1.971805
36 1 0 3.833333 3.285579 3.595478
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535147 0.000000
3 C 2.524281 1.531604 0.000000
4 C 2.960975 2.528335 1.538040 0.000000
5 C 2.558456 2.970393 2.564617 1.522472 0.000000
6 C 1.557251 2.608079 3.044985 2.625328 1.556297
7 O 3.647134 4.181294 3.616746 2.388563 1.223422
8 N 2.455133 3.108673 3.744980 3.175850 2.434583
9 C 3.833056 4.394068 4.710371 3.716079 2.895529
10 C 2.497957 3.902337 4.360976 3.944531 2.574868
11 C 3.228732 4.572603 4.744487 4.385940 3.029232
12 C 4.429311 5.852552 6.104743 5.771762 4.387749
13 C 4.996740 6.509384 6.998820 6.644416 5.206700
14 C 4.549685 6.051122 6.738997 6.357297 4.950106
15 C 3.370915 4.805594 5.520906 5.116534 3.781871
16 H 1.096019 2.183872 3.484284 3.955444 3.481892
17 H 1.096009 2.151064 2.784066 3.366517 2.891521
18 H 2.154263 1.096061 2.171149 3.482680 3.978237
19 H 2.187029 1.098871 2.166114 2.819408 3.359992
20 H 2.787514 2.160087 1.098139 2.165434 2.880573
21 H 3.483771 2.178900 1.095497 2.165128 3.494763
22 H 3.933428 3.491886 2.198077 1.093621 2.124378
23 H 3.413690 2.825482 2.166506 1.100476 2.123413
24 H 2.513334 2.655585 3.382148 3.010087 2.779678
25 H 4.532295 4.968101 5.431516 4.532354 3.910925
26 H 4.236937 4.551189 4.515188 3.268850 2.665941
27 H 4.235097 5.077319 5.380569 4.351763 3.217235
28 H 3.282460 4.382046 4.242466 3.921529 2.746070
29 H 5.199510 6.542116 6.640847 6.346938 5.037174
30 H 6.031823 7.550051 8.039771 7.698712 6.256020
31 O 5.544606 7.002475 7.835546 7.455818 6.088702
32 H 3.520156 4.799552 5.673835 5.271376 4.088854
33 C 6.805111 8.299696 9.103210 8.737255 7.326325
34 H 6.868436 8.383495 9.220147 9.009338 7.632731
35 H 7.278313 8.778505 9.428688 8.925725 7.450990
36 H 7.493599 8.943428 9.836844 9.469591 8.094927
6 7 8 9 10
6 C 0.000000
7 O 2.437460 0.000000
8 N 1.478065 3.211635 0.000000
9 C 2.534438 3.189403 1.466680 0.000000
10 C 1.534469 2.878591 2.482914 3.171858 0.000000
11 C 2.558842 3.004384 3.783487 4.363572 1.407537
12 C 3.835752 4.199134 4.898507 5.356246 2.426067
13 C 4.358850 5.075667 5.093046 5.457261 2.827085
14 C 3.839764 4.996454 4.213952 4.560096 2.436097
15 C 2.540734 4.032011 2.816868 3.318595 1.394485
16 H 2.154118 4.515005 2.609602 4.054561 2.741132
17 H 2.160213 3.807687 3.384176 4.662331 2.604689
18 H 3.532257 5.161839 4.070191 5.421772 4.643187
19 H 2.931191 4.570590 2.876539 4.080911 4.340575
20 H 3.413724 3.757189 4.430443 5.416430 4.454250
21 H 4.052587 4.478046 4.538855 5.422593 5.428744
22 H 3.521217 2.491636 4.137210 4.446114 4.658351
23 H 2.970653 2.926481 2.978465 3.319951 4.404112
24 H 2.064307 3.741865 1.014012 2.052187 3.342072
25 H 3.432378 4.259987 2.084067 1.093673 4.063537
26 H 2.919555 2.777086 2.171281 1.100899 3.730669
27 H 2.789622 3.199517 2.104817 1.092578 2.864345
28 H 2.771953 2.667860 4.164133 4.766281 2.169272
29 H 4.704461 4.728222 5.870998 6.308412 3.408867
30 H 5.441698 6.050799 6.148221 6.451637 3.910104
31 O 4.881807 6.164522 4.924888 5.141708 3.642613
32 H 2.740536 4.482071 2.439177 2.903815 2.153427
33 C 6.190363 7.291502 6.333124 6.497263 4.837173
34 H 6.461951 7.661655 6.782131 7.139319 5.072356
35 H 6.495119 7.234296 6.701030 6.690646 5.074263
36 H 6.895140 8.105614 6.842498 6.942710 5.649732
11 12 13 14 15
11 C 0.000000
12 C 1.392240 0.000000
13 C 2.435460 1.401552 0.000000
14 C 2.794735 2.407468 1.398530 0.000000
15 C 2.410889 2.776298 2.430162 1.404255 0.000000
16 H 3.649347 4.637688 4.923396 4.284281 3.165475
17 H 2.839435 3.958631 4.717807 4.568720 3.624801
18 H 5.194725 6.380625 7.033928 6.630122 5.481061
19 H 5.247688 6.523339 7.029609 6.376897 5.044957
20 H 4.514344 5.803963 6.842726 6.795824 5.719867
21 H 5.836238 7.196792 8.091339 7.797927 6.547802
22 H 4.858497 6.197930 7.193051 7.055266 5.900213
23 H 5.096930 6.467630 7.184828 6.708728 5.383093
24 H 4.578963 5.764218 6.015497 5.134483 3.732991
25 H 5.338391 6.254906 6.185347 5.126962 3.938610
26 H 4.714427 5.798969 6.096933 5.372411 4.162004
27 H 3.952337 4.735565 4.706160 3.836494 2.794502
28 H 1.084433 2.144020 3.409981 3.879013 3.399998
29 H 2.148166 1.086441 2.150122 3.390181 3.862739
30 H 3.410155 2.155702 1.083171 2.171830 3.421677
31 O 4.162107 3.696491 2.449701 1.370891 2.345454
32 H 3.399314 3.860143 3.403103 2.148565 1.084040
33 C 5.061042 4.240971 2.841455 2.403679 3.660930
34 H 5.117516 4.170013 2.829750 2.728260 4.030642
35 H 5.121837 4.174679 2.830808 2.729320 4.033797
36 H 6.031440 5.298135 3.906156 3.276051 4.362946
16 17 18 19 20
16 H 0.000000
17 H 1.760404 0.000000
18 H 2.507251 2.443945 0.000000
19 H 2.515629 3.073003 1.751494 0.000000
20 H 3.793935 2.597710 2.479110 3.067611 0.000000
21 H 4.333041 3.783446 2.526664 2.488393 1.760355
22 H 4.973560 4.152956 4.336314 3.837704 2.492222
23 H 4.236358 4.077423 3.822448 2.672604 3.067925
24 H 2.663057 3.571504 3.594148 2.117061 4.243771
25 H 4.566368 5.462577 5.938817 4.441105 6.241787
26 H 4.688154 5.006731 5.635032 4.260430 5.238178
27 H 4.411415 4.900083 6.079032 4.925685 5.932576
28 H 3.963506 2.718759 4.979649 5.183877 3.834878
29 H 5.494686 4.565846 7.004788 7.309351 6.184008
30 H 5.910189 5.691599 8.025338 8.086750 7.829440
31 O 5.079628 5.689914 7.548619 7.182746 7.987351
32 H 3.121204 4.048308 5.491010 4.804511 6.057265
33 C 6.341467 6.814746 8.789005 8.545601 9.160458
34 H 6.373367 6.734716 8.756187 8.728890 9.174408
35 H 6.955841 7.243654 9.343081 9.062349 9.446715
36 H 6.929485 7.605079 9.422889 9.084636 9.974220
21 22 23 24 25
21 H 0.000000
22 H 2.550025 0.000000
23 H 2.460972 1.760485 0.000000
24 H 3.993444 4.038611 2.590840 0.000000
25 H 6.029224 5.292642 3.941855 2.354734 0.000000
26 H 5.124926 3.798626 2.774667 2.506270 1.777705
27 H 6.202218 4.988998 4.154584 2.948793 1.769562
28 H 5.300601 4.218527 4.795135 4.824340 5.809322
29 H 7.710878 6.633265 7.144085 6.705282 7.249401
30 H 9.133983 8.208243 8.256353 7.075676 7.135687
31 O 8.858083 8.212667 7.674717 5.796866 5.458321
32 H 6.617179 6.151664 5.326365 3.272000 3.257308
33 C 10.149243 9.438069 9.019547 7.216388 6.813458
34 H 10.274987 9.713202 9.388211 7.627793 7.525788
35 H 10.492827 9.525943 9.238362 7.647385 7.074532
36 H 10.852621 10.218535 9.656703 7.677105 7.098707
26 27 28 29 30
26 H 0.000000
27 H 1.771787 0.000000
28 H 4.900247 4.504061 0.000000
29 H 6.647973 5.686656 2.461894 0.000000
30 H 7.094731 5.636597 4.292388 2.467450 0.000000
31 O 6.069974 4.391258 5.246501 4.589492 2.748421
32 H 3.915144 2.529991 4.306367 4.946574 4.308764
33 C 7.383221 5.670735 6.121291 4.897861 2.558086
34 H 8.020038 6.379098 6.132119 4.695316 2.355437
35 H 7.473672 5.753849 6.135843 4.700095 2.352076
36 H 7.885297 6.144622 7.106483 5.984822 3.641448
31 32 33 34 35
31 O 0.000000
32 H 2.531460 0.000000
33 C 1.427284 3.956975 0.000000
34 H 2.091411 4.451186 1.096333 0.000000
35 H 2.091297 4.459333 1.096285 1.790997 0.000000
36 H 2.018497 4.418624 1.090321 1.785098 1.785018
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531147 -0.180882 1.568440
2 6 0 3.026402 0.041582 1.835647
3 6 0 3.879405 -0.686584 0.792588
4 6 0 3.513734 -0.231159 -0.630241
5 6 0 2.024929 -0.310663 -0.938558
6 6 0 1.048590 0.230145 0.146038
7 8 0 1.637872 -0.658922 -2.045654
8 7 0 1.092480 1.704986 0.058886
9 6 0 0.904129 2.341013 -1.249221
10 6 0 -0.384584 -0.288772 -0.030973
11 6 0 -0.629007 -1.640964 -0.335924
12 6 0 -1.935326 -2.119143 -0.392556
13 6 0 -3.030194 -1.278042 -0.151389
14 6 0 -2.787558 0.064007 0.158317
15 6 0 -1.471018 0.548601 0.220136
16 1 0 0.915465 0.365946 2.291746
17 1 0 1.308156 -1.245611 1.702087
18 1 0 3.262744 -0.322238 2.842190
19 1 0 3.274472 1.112085 1.837047
20 1 0 3.716400 -1.768971 0.880775
21 1 0 4.946709 -0.512966 0.968179
22 1 0 4.038742 -0.808671 -1.396305
23 1 0 3.814446 0.818953 -0.763974
24 1 0 1.929414 2.061978 0.506456
25 1 0 0.875098 3.423961 -1.099219
26 1 0 1.689314 2.117083 -1.987678
27 1 0 -0.052857 2.032181 -1.676453
28 1 0 0.194753 -2.317688 -0.534571
29 1 0 -2.115250 -3.163421 -0.632277
30 1 0 -4.036551 -1.674811 -0.206890
31 8 0 -3.766297 0.987128 0.421491
32 1 0 -1.308151 1.589567 0.475100
33 6 0 -5.128351 0.562424 0.381800
34 1 0 -5.322878 -0.219334 1.125413
35 1 0 -5.401722 0.196593 -0.614833
36 1 0 -5.722057 1.445442 0.619692
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000019 0.000001 0.000002 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 17395392.
NFock= 8 Conv=0.23D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000016 0.000000693 -0.000001579
2 6 -0.000001252 0.000000038 0.000000599
3 6 -0.000001176 0.000000542 -0.000000449
4 6 0.000001303 -0.000002143 0.000000964
5 6 0.000001414 -0.000000016 -0.000000971
6 6 -0.000000329 0.000000584 0.000001602
7 8 -0.000000824 -0.000001172 0.000000153
8 7 -0.000000994 -0.000000434 0.000002339
9 6 -0.000004198 0.000001325 0.000000935
10 6 -0.000000265 0.000000275 -0.000002784
11 6 0.000000665 -0.000003399 0.000000824
12 6 0.000002432 0.000003263 0.000001787
13 6 0.000000418 -0.000001430 -0.000005342
14 6 -0.000000962 0.000000165 -0.000000421
15 6 0.000000586 0.000002525 0.000002901
16 1 -0.000000547 0.000001062 -0.000000049
17 1 0.000000491 0.000000384 -0.000000516
18 1 -0.000000023 0.000001345 -0.000000795
19 1 -0.000000955 0.000000918 0.000000159
20 1 0.000000468 0.000000043 -0.000000152
21 1 -0.000000506 0.000000340 0.000000776
22 1 -0.000000156 -0.000000745 0.000001097
23 1 -0.000001519 -0.000000224 0.000001126
24 1 -0.000001560 -0.000000661 0.000000406
25 1 -0.000000428 -0.000000420 0.000002006
26 1 0.000000058 -0.000001934 0.000001213
27 1 -0.000000502 -0.000000825 0.000000736
28 1 0.000001044 -0.000000077 -0.000001849
29 1 0.000001575 -0.000001234 -0.000002196
30 1 0.000001946 -0.000000198 0.000000257
31 8 0.000002700 -0.000002114 -0.000000146
32 1 -0.000000666 -0.000000780 -0.000000064
33 6 -0.000000198 0.000003218 -0.000000013
34 1 0.000000912 0.000000637 -0.000001670
35 1 0.000001157 -0.000000310 -0.000000196
36 1 -0.000000090 0.000000758 -0.000000688
-------------------------------------------------------------------
Berny optimization.
7 8 9 10 11
12 13
DE= -8.08D-09 DEPred=-1.48D-09 R= 5.46D+00
ITU= 0 -1 0 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00248 0.00302 0.00415 0.00485 0.00563
Eigenvalues --- 0.01051 0.01412 0.01447 0.01652 0.01712
Eigenvalues --- 0.01815 0.01964 0.01976 0.02028 0.02061
Eigenvalues --- 0.02228 0.02316 0.02417 0.02664 0.02676
Eigenvalues --- 0.03436 0.03823 0.04169 0.04693 0.04845
Eigenvalues --- 0.05324 0.05392 0.05774 0.06743 0.06781
Eigenvalues --- 0.07090 0.07544 0.07977 0.08008 0.08594
Eigenvalues --- 0.08863 0.09202 0.09564 0.10363 0.10798
Eigenvalues --- 0.10991 0.12125 0.12432 0.13993 0.14670
Eigenvalues --- 0.15852 0.15926 0.15999 0.16011 0.16022
Eigenvalues --- 0.16053 0.16080 0.16353 0.16544 0.16915
Eigenvalues --- 0.18659 0.20713 0.21855 0.23345 0.23622
Eigenvalues --- 0.24030 0.24278 0.25289 0.25496 0.25762
Eigenvalues --- 0.26530 0.26747 0.27037 0.28526 0.29597
Eigenvalues --- 0.30439 0.31527 0.31756 0.33941 0.34219
Eigenvalues --- 0.34447 0.34481 0.34512 0.34549 0.34576
Eigenvalues --- 0.34605 0.34614 0.34624 0.34651 0.34721
Eigenvalues --- 0.34726 0.34778 0.34877 0.34932 0.35232
Eigenvalues --- 0.38085 0.39672 0.39818 0.40038 0.41956
Eigenvalues --- 0.44138 0.45167 0.50133 0.52520 0.53173
Eigenvalues --- 0.54281 0.89657
0.00092
R1 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101
R2 2.94278 0.00000 0.00000 0.00000 0.00000 2.94278
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126
R7 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657
R8 2.90647 0.00000 0.00000 0.00000 0.00001 2.90648
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87705 0.00000 0.00000 0.00000 0.00000 2.87705
R12 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664
R13 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960
R14 2.94097 0.00000 0.00000 0.00001 0.00000 2.94098
R15 2.31193 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79314 0.00000 0.00001 0.00000 0.00001 2.79315
R17 2.89973 0.00000 -0.00001 0.00001 0.00000 2.89973
R18 2.77162 0.00000 0.00001 0.00000 0.00001 2.77163
R19 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621
R20 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674
R21 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040
R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467
R23 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986
R24 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520
R25 2.63095 0.00000 0.00000 0.00001 0.00000 2.63095
R26 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928
R27 2.64855 0.00000 0.00000 0.00000 0.00000 2.64855
R28 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308
R29 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284
R30 2.04690 0.00000 -0.00001 0.00000 0.00000 2.04689
R31 2.65366 0.00000 0.00000 0.00000 0.00000 2.65365
R32 2.59061 0.00000 0.00001 0.00000 0.00001 2.59062
R33 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854
R34 2.69718 0.00000 0.00000 0.00001 0.00001 2.69718
R35 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00707 0.00000 0.00000 0.00000 0.00000 2.00707
A2 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904
A3 1.89412 0.00000 0.00000 0.00000 0.00000 1.89413
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047
A6 1.86494 0.00000 -0.00001 0.00000 0.00000 1.86494
A7 1.93374 0.00000 0.00001 0.00000 0.00000 1.93374
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043
A10 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570
A11 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590
A12 1.84784 0.00000 -0.00001 0.00000 0.00000 1.84784
A13 1.93566 0.00000 0.00000 0.00000 -0.00001 1.93565
A14 1.90842 0.00000 0.00000 0.00000 0.00001 1.90843
A15 1.93703 0.00000 0.00000 0.00000 0.00000 1.93702
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98709 0.00000 -0.00002 -0.00001 -0.00003 1.98706
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90711 0.00000 -0.00001 0.00000 -0.00001 1.90710
A22 1.87551 0.00000 0.00000 0.00000 0.00000 1.87551
A23 1.86757 0.00000 0.00002 0.00001 0.00002 1.86759
A24 1.86252 0.00000 0.00001 0.00001 0.00001 1.86253
A25 2.04227 0.00000 -0.00001 -0.00001 -0.00002 2.04225
A26 2.10307 0.00000 0.00000 0.00000 0.00001 2.10308
A27 2.13068 0.00000 0.00001 0.00001 0.00002 2.13070
A28 1.92884 0.00000 -0.00001 -0.00001 -0.00002 1.92882
A29 1.88391 0.00000 0.00000 -0.00001 0.00000 1.88391
A30 1.88129 0.00000 0.00000 0.00001 0.00000 1.88130
A31 1.86191 0.00000 0.00001 0.00000 0.00001 1.86192
A32 1.96929 0.00000 0.00000 0.00000 0.00000 1.96929
A33 1.93732 0.00000 0.00000 0.00001 0.00000 1.93732
A34 2.07314 0.00000 -0.00001 -0.00001 -0.00002 2.07312
A35 1.92813 0.00000 -0.00001 0.00000 -0.00001 1.92812
A36 1.92515 0.00000 0.00000 0.00000 -0.00001 1.92514
A37 1.88650 0.00000 0.00000 0.00001 0.00001 1.88650
A38 2.00254 0.00000 0.00000 0.00000 0.00000 2.00254
A39 1.91629 0.00000 0.00000 0.00000 0.00000 1.91628
A40 1.88846 0.00000 0.00000 0.00000 0.00000 1.88845
A41 1.88628 0.00000 0.00000 0.00000 0.00000 1.88627
A42 1.88065 0.00000 0.00001 0.00000 0.00000 1.88065
A43 2.10838 0.00000 -0.00001 0.00000 -0.00001 2.10837
A44 2.09881 0.00000 0.00001 0.00000 0.00001 2.09882
A45 2.07214 0.00000 0.00000 0.00000 -0.00001 2.07213
A46 2.09636 0.00000 0.00000 0.00000 0.00001 2.09637
A47 2.10281 0.00000 0.00000 0.00000 0.00001 2.10282
A48 2.08399 0.00000 -0.00001 0.00000 -0.00001 2.08398
A49 2.11748 0.00000 0.00000 0.00000 0.00000 2.11748
A50 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804
A51 2.07765 0.00000 0.00000 0.00001 0.00001 2.07766
A52 2.06970 0.00000 0.00000 0.00000 0.00000 2.06969
A53 2.09110 0.00000 0.00000 0.00001 0.00001 2.09110
A54 2.12239 0.00000 0.00001 -0.00001 0.00000 2.12239
A55 2.09851 0.00000 0.00001 0.00000 0.00001 2.09851
A56 2.17102 0.00000 -0.00001 0.00000 0.00000 2.17102
A57 2.01365 0.00000 0.00000 0.00000 0.00000 2.01365
A58 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213
A59 2.09663 0.00000 0.00000 -0.00001 0.00000 2.09662
A60 2.07440 0.00000 0.00000 0.00001 0.00000 2.07441
A61 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645
A62 1.94190 0.00000 0.00000 0.00000 0.00000 1.94190
A63 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179
A64 1.84687 0.00000 -0.00001 0.00001 0.00000 1.84687
A65 1.91179 0.00000 0.00001 0.00000 0.00001 1.91179
A66 1.91016 0.00000 0.00000 0.00000 0.00000 1.91016
A67 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009
D1 -0.97709 0.00000 0.00002 0.00000 0.00002 -0.97707
D2 -3.09668 0.00000 0.00002 0.00000 0.00002 -3.09666
D3 1.15847 0.00000 0.00002 0.00000 0.00002 1.15849
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=================================
Model : C-PCM.
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16 1 -0.000000534 0.000000824 -0.000000323
17 1 0.000000296 0.000000167 -0.000000714
18 1 -0.000000135 0.000001410 -0.000000817
19 1 -0.000001005 0.000001264 -0.000000078
20 1 0.000000509 -0.000000008 0.000000094
21 1 -0.000000355 0.000000199 0.000000727
22 1 -0.000000025 -0.000000747 0.000000921
23 1 -0.000000740 -0.000000324 0.000001213
24 1 -0.000001298 0.000000441 0.000000788
25 1 -0.000000709 -0.000000485 0.000001741
26 1 -0.000000043 -0.000001592 0.000000893
27 1 -0.000000133 -0.000000579 0.000000755
28 1 0.000000877 -0.000000913 -0.000001591
29 1 0.000001841 -0.000000247 -0.000002084
30 1 0.000002150 0.000001013 0.000000154
31 8 0.000000821 -0.000000577 -0.000002456
32 1 -0.000000452 -0.000000878 0.000000628
33 6 -0.000000203 -0.000000058 -0.000000575
34 1 0.000000786 0.000001044 -0.000001647
35 1 0.000001144 0.000000114 -0.000000604
36 1 0.000000113 0.000000740 -0.000000700
-------------------------------------------------------------------
Berny optimization.
7 8 9 10 11
12 13 14
DE= -3.83D-09 DEPred=-8.21D-10 R= 4.67D+00
ITU= 0 0 -1 0 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00235 0.00267 0.00412 0.00490 0.00565
Eigenvalues --- 0.01052 0.01354 0.01425 0.01653 0.01712
Eigenvalues --- 0.01821 0.01964 0.01993 0.02015 0.02055
Eigenvalues --- 0.02212 0.02320 0.02420 0.02662 0.02675
Eigenvalues --- 0.03435 0.03825 0.04187 0.04691 0.04846
Eigenvalues --- 0.05366 0.05388 0.05782 0.06743 0.06784
Eigenvalues --- 0.07086 0.07554 0.07973 0.08007 0.08596
Eigenvalues --- 0.08942 0.09203 0.09586 0.10374 0.10797
Eigenvalues --- 0.10981 0.12098 0.12467 0.13314 0.14652
Eigenvalues --- 0.15888 0.15979 0.16005 0.16010 0.16025
Eigenvalues --- 0.16056 0.16084 0.16311 0.16548 0.16985
Eigenvalues --- 0.18582 0.20676 0.21840 0.23554 0.23827
Eigenvalues --- 0.24066 0.24369 0.25240 0.25512 0.25766
Eigenvalues --- 0.26623 0.26769 0.27020 0.28486 0.29785
Eigenvalues --- 0.30256 0.31384 0.31852 0.33955 0.34240
Eigenvalues --- 0.34444 0.34481 0.34517 0.34554 0.34578
Eigenvalues --- 0.34592 0.34617 0.34618 0.34656 0.34683
Eigenvalues --- 0.34726 0.34797 0.34869 0.34936 0.35069
Eigenvalues --- 0.38376 0.39688 0.39810 0.40160 0.42861
Eigenvalues --- 0.44129 0.45275 0.50228 0.52513 0.53218
Eigenvalues --- 0.55618 0.89661
0.00778
R1 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101
R2 2.94278 0.00000 0.00000 0.00000 0.00000 2.94278
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07116 0.00000 0.00000 0.00000 0.00000 2.07115
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07126 0.00000 0.00000 0.00000 0.00000 2.07125
R7 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657
R8 2.90648 0.00000 0.00000 0.00000 0.00000 2.90648
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87705 0.00000 0.00000 0.00000 0.00000 2.87705
R12 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664
R13 2.07960 0.00000 0.00000 0.00000 0.00000 2.07959
R14 2.94098 0.00000 0.00000 0.00001 0.00001 2.94098
R15 2.31193 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79315 0.00000 0.00000 -0.00001 0.00000 2.79314
R17 2.89973 0.00000 0.00000 0.00000 0.00000 2.89973
R18 2.77163 0.00000 0.00000 0.00000 0.00000 2.77163
R19 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621
R20 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674
R21 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040
R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467
R23 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986
R24 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520
R25 2.63095 0.00000 0.00000 0.00000 0.00000 2.63096
R26 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928
R27 2.64855 0.00000 0.00000 0.00000 0.00000 2.64854
R28 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308
R29 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284
R30 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690
R31 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365
R32 2.59062 0.00000 0.00000 0.00000 0.00000 2.59062
R33 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854
R34 2.69718 0.00000 0.00000 0.00000 0.00000 2.69719
R35 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00707 0.00000 0.00000 0.00000 0.00000 2.00707
A2 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904
A3 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047
A6 1.86494 0.00000 0.00000 0.00000 0.00000 1.86494
A7 1.93374 0.00000 0.00000 0.00000 0.00000 1.93375
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043
A10 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570
A11 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590
A12 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784
A13 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A14 1.90843 0.00000 0.00000 0.00000 0.00000 1.90843
A15 1.93702 0.00000 0.00000 0.00000 0.00000 1.93702
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98706 0.00000 0.00000 0.00000 -0.00001 1.98705
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710
A22 1.87551 0.00000 0.00000 0.00000 0.00000 1.87551
A23 1.86759 0.00000 0.00000 0.00000 0.00000 1.86760
A24 1.86253 0.00000 0.00000 0.00000 0.00000 1.86253
A25 2.04225 0.00000 0.00000 0.00000 -0.00001 2.04224
A26 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308
A27 2.13070 0.00000 0.00000 0.00000 0.00000 2.13070
A28 1.92882 0.00000 0.00000 0.00000 0.00000 1.92881
A29 1.88391 0.00000 0.00000 0.00001 0.00001 1.88391
A30 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130
A31 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193
A32 1.96929 0.00000 0.00000 0.00000 -0.00001 1.96928
A33 1.93732 0.00000 0.00000 -0.00001 0.00000 1.93731
A34 2.07312 0.00000 0.00000 0.00000 -0.00001 2.07311
A35 1.92812 0.00000 0.00000 0.00000 0.00000 1.92812
A36 1.92514 0.00000 0.00000 0.00000 0.00000 1.92515
A37 1.88650 0.00000 0.00000 0.00000 0.00001 1.88651
A38 2.00254 0.00000 0.00000 0.00000 0.00000 2.00254
A39 1.91628 0.00000 0.00000 0.00000 0.00000 1.91629
A40 1.88845 0.00000 0.00000 0.00000 -0.00001 1.88845
A41 1.88627 0.00000 0.00000 0.00000 0.00000 1.88627
A42 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065
A43 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837
A44 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882
A45 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213
A46 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637
A47 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282
A48 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398
A49 2.11748 0.00000 0.00000 0.00000 0.00000 2.11748
A50 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804
A51 2.07766 0.00000 0.00000 0.00000 0.00001 2.07766
A52 2.06969 0.00000 0.00000 0.00000 0.00000 2.06970
A53 2.09110 0.00000 0.00000 0.00000 0.00001 2.09111
A54 2.12239 0.00000 0.00000 -0.00001 -0.00001 2.12238
A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851
A56 2.17102 0.00000 0.00000 0.00000 0.00000 2.17102
A57 2.01365 0.00000 0.00000 0.00000 0.00000 2.01365
A58 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213
A59 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662
A60 2.07441 0.00000 0.00000 0.00000 0.00001 2.07441
A61 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645
A62 1.94190 0.00000 0.00000 0.00000 0.00000 1.94190
A63 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179
A64 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687
A65 1.91179 0.00000 0.00000 0.00000 0.00000 1.91180
A66 1.91016 0.00000 0.00000 0.00000 0.00000 1.91016
A67 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009
D1 -0.97707 0.00000 0.00000 0.00001 0.00001 -0.97706
D2 -3.09666 0.00000 0.00000 0.00001 0.00001 -3.09665
D3 1.15849 0.00000 0.00000 0.00001 0.00001 1.15850
D4 -3.10785 0.00000 0.00000 0.00001 0.00001 -3.10784
D5 1.05575 0.00000 0.00000 0.00001 0.00001 1.05576
D6 -0.97229 0.00000 0.00000 0.00001 0.00001 -0.97228
D7 1.12989 0.00000 0.00000 0.00001 0.00001 1.12991
D8 -0.98970 0.00000 0.00000 0.00001 0.00002 -0.98968
D9 -3.01773 0.00000 0.00000 0.00001 0.00001 -3.01772
D10 0.80647 0.00000 0.00000 0.00000 0.00000 0.80648
D11 -1.22355 0.00000 0.00000 -0.00001 -0.00001 -1.22356
D12 2.96582 0.00000 0.00000 -0.00001 -0.00001 2.96582
D13 2.97284 0.00000 0.00000 0.00000 0.00000 2.97285
D14 0.94282 0.00000 0.00000 -0.00001 -0.00001 0.94281
D15 -1.15099 0.00000 0.00000 -0.00001 -0.00001 -1.15100
D16 -1.30796 0.00000 0.00000 0.00000 0.00000 -1.30796
D17 2.94520 0.00000 0.00000 -0.00001 -0.00001 2.94519
D18 0.85139 0.00000 0.00000 -0.00001 -0.00001 0.85139
D19 0.99385 0.00000 0.00000 -0.00001 -0.00001 0.99384
D20 -1.11150 0.00000 0.00000 0.00000 -0.00001 -1.11151
D21 3.12119 0.00000 0.00000 -0.00001 -0.00001 3.12118
D22 3.09728 0.00000 0.00000 -0.00001 -0.00001 3.09727
D23 0.99193 0.00000 0.00000 -0.00001 -0.00001 0.99192
D24 -1.05856 0.00000 0.00000 -0.00001 -0.00001 -1.05857
D25 -1.15595 0.00000 0.00000 -0.00001 -0.00001 -1.15596
D26 3.02188 0.00000 0.00000 0.00000 -0.00001 3.02188
D27 0.97139 0.00000 0.00000 -0.00001 -0.00001 0.97138
D28 -0.90741 0.00000 -0.00001 -0.00001 -0.00001 -0.90742
D29 -3.04209 0.00000 0.00000 0.00000 -0.00001 -3.04210
D30 1.17926 0.00000 0.00000 -0.00001 -0.00001 1.17925
D31 1.19819 0.00000 -0.00001 -0.00001 -0.00001 1.19818
D32 -0.93649 0.00000 0.00000 0.00000 -0.00001 -0.93650
D33 -2.99833 0.00000 0.00000 -0.00001 -0.00001 -2.99834
D34 -3.05032 0.00000 -0.00001 0.00000 -0.00001 -3.05033
D35 1.09818 0.00000 0.00000 0.00000 0.00000 1.09818
D36 -0.96365 0.00000 0.00000 -0.00001 -0.00001 -0.96366
D37 0.78524 0.00000 0.00002 0.00001 0.00003 0.78527
D38 -2.48201 0.00000 0.00003 0.00002 0.00004 -2.48197
D39 2.96465 0.00000 0.00001 0.00001 0.00002 2.96467
D40 -0.30260 0.00000 0.00002 0.00001 0.00004 -0.30256
D41 -1.32367 0.00000 0.00001 0.00002 0.00003 -1.32364
D42 1.69226 0.00000 0.00002 0.00002 0.00004 1.69231
D43 -0.70899 0.00000 -0.00001 -0.00001 -0.00002 -0.70901
D44 1.33466 0.00000 -0.00001 0.00000 -0.00001 1.33465
D45 -2.81668 0.00000 -0.00001 -0.00001 -0.00002 -2.81670
D46 2.56040 0.00000 -0.00002 -0.00001 -0.00004 2.56036
D47 -1.67913 0.00000 -0.00002 0.00000 -0.00003 -1.67916
D48 0.45271 0.00000 -0.00002 -0.00001 -0.00003 0.45268
D49 2.96305 0.00000 -0.00002 0.00000 -0.00001 2.96304
D50 0.71370 0.00000 -0.00001 0.00000 -0.00001 0.71369
D51 0.88986 0.00000 -0.00001 0.00000 -0.00002 0.88985
D52 -1.35948 0.00000 -0.00001 -0.00001 -0.00002 -1.35950
D53 -1.26200 0.00000 -0.00001 0.00000 -0.00001 -1.26201
D54 2.77184 0.00000 -0.00001 0.00000 -0.00001 2.77183
D55 -1.37593 0.00000 0.00002 0.00001 0.00003 -1.37590
D56 1.67015 0.00000 0.00002 0.00000 0.00002 1.67018
D57 0.75867 0.00000 0.00002 0.00000 0.00002 0.75869
D58 -2.47844 0.00000 0.00002 -0.00001 0.00001 -2.47842
D59 2.84754 0.00000 0.00002 0.00000 0.00002 2.84756
D60 -0.38957 0.00000 0.00002 0.00000 0.00002 -0.38955
D61 3.05015 0.00000 -0.00005 -0.00001 -0.00006 3.05009
D62 -1.12442 0.00000 -0.00005 -0.00001 -0.00006 -1.12448
D63 0.99632 0.00000 -0.00005 -0.00001 -0.00006 0.99626
D64 -0.98233 0.00000 -0.00006 0.00000 -0.00006 -0.98238
D65 1.12629 0.00000 -0.00006 0.00000 -0.00006 1.12623
D66 -3.03615 0.00000 -0.00006 0.00000 -0.00006 -3.03621
D67 3.05571 0.00000 0.00000 0.00000 0.00000 3.05571
D68 -0.09246 0.00000 0.00000 0.00000 0.00000 -0.09246
D69 0.00820 0.00000 0.00000 0.00001 0.00000 0.00820
D70 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997
D71 -3.05964 0.00000 0.00000 0.00001 0.00000 -3.05964
D72 0.07391 0.00000 0.00000 0.00000 0.00000 0.07391
D73 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160
D74 3.12195 0.00000 0.00000 -0.00001 -0.00001 3.12195
D75 0.00071 0.00000 0.00000 -0.00001 0.00000 0.00071
D76 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763
D77 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438
D78 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255
D79 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628
D80 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612
D81 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995
D82 -0.00083 0.00000 0.00000 -0.00001 0.00000 -0.00084
D83 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291
D84 -3.13567 0.00000 0.00000 -0.00001 0.00000 -3.13567
D85 -3.13951 0.00000 0.00000 0.00001 0.00001 -3.13951
D86 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510
D87 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610
D88 -3.12755 0.00000 0.00000 0.00000 0.00000 -3.12755
D89 -3.13825 0.00000 0.00000 0.00001 0.00001 -3.13824
D90 0.01129 0.00000 0.00000 0.00001 0.00001 0.01129
D91 0.00173 0.00000 0.00003 0.00003 0.00006 0.00179
D92 -3.13697 0.00000 0.00003 0.00002 0.00005 -3.13692
D93 1.06689 0.00000 -0.00002 -0.00003 -0.00005 1.06684
D94 -1.07010 0.00000 -0.00002 -0.00003 -0.00005 -1.07016
D95 3.14006 0.00000 -0.00002 -0.00003 -0.00005 3.14000
RMS Force 0.000000 0.000010 YES
RMS Displacement 0.000027 0.000040 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182429 -1.475587 -0.894134
2 6 0 -0.470961 -2.780518 -1.370490
3 6 0 -0.017688 -3.128444 -2.791512
4 6 0 1.514744 -3.235061 -2.868103
5 6 0 2.245016 -2.023551 -2.305195
6 6 0 1.738803 -1.462258 -0.944765
7 8 0 3.263773 -1.608595 -2.840640
8 7 0 2.236287 -2.377894 0.103475
9 6 0 3.661690 -2.722949 0.121283
10 6 0 2.204056 -0.023434 -0.684147
11 6 0 2.159810 0.944449 -1.705127
12 6 0 2.488043 2.268564 -1.427057
13 6 0 2.867846 2.670019 -0.139065
14 6 0 2.905396 1.710003 0.877227
15 6 0 2.571104 0.374385 0.601006
16 1 0 -0.111848 -1.239760 0.134966
17 1 0 -0.179283 -0.654859 -1.524058
18 1 0 -1.560118 -2.662552 -1.336267
19 1 0 -0.237263 -3.612392 -0.691602
20 1 0 -0.362782 -2.349498 -3.484377
21 1 0 -0.466077 -4.070058 -3.126809
22 1 0 1.867541 -3.384088 -3.892471
23 1 0 1.847377 -4.109353 -2.288438
24 1 0 1.670319 -3.218562 0.137860
25 1 0 3.853860 -3.326506 1.012862
26 1 0 4.010120 -3.287116 -0.757521
27 1 0 4.261866 -1.812743 0.192258
28 1 0 1.876660 0.666806 -2.714452
29 1 0 2.454836 3.008569 -2.221818
30 1 0 3.123079 3.705788 0.048810
31 8 0 3.252347 1.971927 2.177373
32 1 0 2.595043 -0.348618 1.408371
33 6 0 3.598629 3.310646 2.531035
34 1 0 2.761278 3.996829 2.358006
35 1 0 4.476432 3.655055 1.971855
36 1 0 3.833345 3.285587 3.595498
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535148 0.000000
3 C 2.524288 1.531604 0.000000
4 C 2.960974 2.528335 1.538045 0.000000
5 C 2.558442 2.970388 2.564590 1.522471 0.000000
6 C 1.557254 2.608085 3.044982 2.625313 1.556302
7 O 3.647089 4.181266 3.616676 2.388567 1.223420
8 N 2.455140 3.108676 3.744954 3.175789 2.434610
9 C 3.833046 4.394031 4.710268 3.715921 2.895500
10 C 2.497963 3.902345 4.360989 3.944536 2.574868
11 C 3.228671 4.572561 4.744491 4.385993 3.029252
12 C 4.429281 5.852532 6.104763 5.771813 4.387761
13 C 4.996762 6.509407 6.998854 6.644434 5.206692
14 C 4.549753 6.051182 6.739039 6.357285 4.950086
15 C 3.370995 4.805660 5.520945 5.116514 3.781856
16 H 1.096020 2.183871 3.484288 3.955433 3.481885
17 H 1.096008 2.151066 2.784094 3.366545 2.891491
18 H 2.154260 1.096061 2.171147 3.482680 3.978214
19 H 2.187029 1.098871 2.166112 2.819408 3.360031
20 H 2.787532 2.160092 1.098139 2.165437 2.880507
21 H 3.483773 2.178897 1.095497 2.165133 3.494748
22 H 3.933447 3.491887 2.198080 1.093620 2.124380
23 H 3.413629 2.825442 2.166503 1.100474 2.123433
24 H 2.513323 2.655576 3.382117 3.010032 2.779721
25 H 4.532322 4.968153 5.431517 4.532297 3.910956
26 H 4.236923 4.551094 4.515034 3.268664 2.665986
27 H 4.235060 5.077245 5.380385 4.351492 3.217048
28 H 3.282350 4.381963 4.242454 3.921627 2.746125
29 H 5.199445 6.542061 6.640848 6.346997 5.037183
30 H 6.031850 7.550079 8.039812 7.698735 6.256011
31 O 5.544718 7.002577 7.835607 7.455791 6.088677
32 H 3.520269 4.799644 5.673871 5.271322 4.088826
33 C 6.805162 8.299743 9.103249 8.737251 7.326326
34 H 6.868348 8.383405 9.220071 9.009234 7.632624
35 H 7.278451 8.778643 9.428821 8.925833 7.451104
36 H 7.493648 8.943473 9.836877 9.469578 8.094932
6 7 8 9 10
6 C 0.000000
7 O 2.437476 0.000000
8 N 1.478068 3.211753 0.000000
9 C 2.534422 3.189531 1.466682 0.000000
10 C 1.534469 2.878575 2.482915 3.171875 0.000000
11 C 2.558835 3.004356 3.783497 4.363625 1.407535
12 C 3.835753 4.199087 4.898518 5.356305 2.426071
13 C 4.358853 5.075608 5.093046 5.457295 2.827087
14 C 3.839770 4.996405 4.213942 4.560098 2.436098
15 C 2.540745 4.031987 2.816856 3.318582 1.394490
16 H 2.154120 4.514984 2.609612 4.054580 2.741133
17 H 2.160214 3.807576 3.384182 4.662318 2.604698
18 H 3.532259 5.161771 4.070205 5.421750 4.643190
19 H 2.931212 4.570648 2.876557 4.080898 4.340589
20 H 3.413720 3.757025 4.430422 5.416329 4.454270
21 H 4.052584 4.477999 4.538823 5.422477 5.428754
22 H 3.521218 2.491624 4.137147 4.445930 4.658388
23 H 2.970583 2.926585 2.978330 3.319730 4.404056
24 H 2.064309 3.741998 1.014014 2.052185 3.342067
25 H 3.432374 4.260152 2.084081 1.093674 4.063493
26 H 2.919597 2.777382 2.171285 1.100901 3.730799
27 H 2.789536 3.199427 2.104816 1.092577 2.864314
28 H 2.771951 2.667856 4.164162 4.766358 2.169276
29 H 4.704451 4.728162 5.871008 6.308480 3.408866
30 H 5.441701 6.050734 6.148217 6.451668 3.910106
31 O 4.881822 6.164472 4.924873 5.141685 3.642619
32 H 2.740545 4.482057 2.439144 2.903753 2.153426
33 C 6.190375 7.291498 6.333128 6.497319 4.837181
34 H 6.461840 7.661540 6.782007 7.139264 5.072248
35 H 6.495243 7.234408 6.701162 6.690842 5.074379
36 H 6.895152 8.105633 6.842502 6.942776 5.649740
11 12 13 14 15
11 C 0.000000
12 C 1.392243 0.000000
13 C 2.435458 1.401548 0.000000
14 C 2.794732 2.407468 1.398532 0.000000
15 C 2.410889 2.776302 2.430164 1.404253 0.000000
16 H 3.649266 4.637638 4.923417 4.284369 3.165579
17 H 2.839354 3.958590 4.717839 4.568806 3.624896
18 H 5.194649 6.380576 7.033951 6.630204 5.481150
19 H 5.247665 6.523329 7.029628 6.376944 5.045012
20 H 4.514343 5.803987 6.842778 6.795891 5.719928
21 H 5.836244 7.196813 8.091371 7.797964 6.547835
22 H 4.858614 6.198046 7.193113 7.055277 5.900208
23 H 5.096939 6.467632 7.184779 6.708633 5.382989
24 H 4.578959 5.764216 6.015492 5.134475 3.732986
25 H 5.338382 6.254876 6.185262 5.126832 3.938487
26 H 4.714631 5.799187 6.097108 5.372524 4.162084
27 H 3.952318 4.735578 4.706190 3.836526 2.794509
28 H 1.084434 2.144016 3.409975 3.879011 3.400004
29 H 2.148162 1.086441 2.150128 3.390186 3.862743
30 H 3.410158 2.155705 1.083171 2.171824 3.421673
31 O 4.162109 3.696494 2.449706 1.370896 2.345456
32 H 3.399311 3.860147 3.403108 2.148570 1.084040
33 C 5.061043 4.240970 2.841458 2.403686 3.660936
34 H 5.117405 4.169922 2.829690 2.728195 4.030548
35 H 5.121945 4.174764 2.830872 2.729394 4.033894
36 H 6.031440 5.298134 3.906159 3.276057 4.362950
16 17 18 19 20
16 H 0.000000
17 H 1.760403 0.000000
18 H 2.507259 2.443932 0.000000
19 H 2.515616 3.073002 1.751494 0.000000
20 H 3.793960 2.597754 2.479111 3.067612 0.000000
21 H 4.333040 3.783470 2.526665 2.488382 1.760356
22 H 4.973567 4.153018 4.336316 3.837693 2.492239
23 H 4.236273 4.077396 3.822418 2.672561 3.067924
24 H 2.663040 3.571494 3.594151 2.117069 4.243745
25 H 4.566404 5.462591 5.938888 4.441195 6.241776
26 H 4.688156 5.006740 5.634942 4.260330 5.238047
27 H 4.411459 4.900024 6.078985 4.925658 5.932379
28 H 3.963375 2.718591 4.979504 5.183833 3.834837
29 H 5.494597 4.565759 7.004689 7.309314 6.184004
30 H 5.910213 5.691639 8.025367 8.086771 7.829504
31 O 5.079780 5.690051 7.548767 7.182827 7.987445
32 H 3.121371 4.048432 5.491146 4.804588 6.057329
33 C 6.341528 6.814809 8.789072 8.545636 9.160523
34 H 6.373274 6.734650 8.756110 8.728780 9.174369
35 H 6.955983 7.243787 9.343221 9.062490 9.446858
36 H 6.929545 7.605139 9.422956 9.084667 9.974281
21 22 23 24 25
21 H 0.000000
22 H 2.550013 0.000000
23 H 2.460991 1.760493 0.000000
24 H 3.993407 4.038547 2.590711 0.000000
25 H 6.029228 5.292549 3.941752 2.354810 0.000000
26 H 5.124730 3.798415 2.774390 2.506207 1.777702
27 H 6.202025 4.988680 4.154279 2.948797 1.769559
28 H 5.300598 4.218715 4.795210 4.824349 5.809366
29 H 7.710882 6.633405 7.144107 6.705274 7.249386
30 H 9.134023 8.208314 8.256305 7.075667 7.135586
31 O 8.858138 8.212648 7.674593 5.796861 5.458140
32 H 6.617207 6.151607 5.326212 3.271986 3.257125
33 C 10.149277 9.438091 9.019456 7.216385 6.813353
34 H 10.274905 9.713144 9.388016 7.627654 7.525582
35 H 10.492957 9.526079 9.238402 7.647511 7.074564
36 H 10.852647 10.218543 9.656600 7.677102 7.098605
26 27 28 29 30
26 H 0.000000
27 H 1.771787 0.000000
28 H 4.900482 4.504035 0.000000
29 H 6.648212 5.686666 2.461875 0.000000
30 H 7.094907 5.636630 4.292388 2.467471 0.000000
31 O 6.070037 4.391303 5.246504 4.589502 2.748411
32 H 3.915137 2.529999 4.306371 4.946577 4.308762
33 C 7.383385 5.670880 6.121291 4.897870 2.558071
34 H 8.020097 6.379135 6.132001 4.695247 2.355417
35 H 7.474000 5.754114 6.135954 4.700180 2.352072
36 H 7.885457 6.144806 7.106483 5.984830 3.641434
31 32 33 34 35
31 O 0.000000
32 H 2.531470 0.000000
33 C 1.427290 3.956990 0.000000
34 H 2.091412 4.451106 1.096332 0.000000
35 H 2.091302 4.459433 1.096285 1.790999 0.000000
36 H 2.018499 4.418638 1.090321 1.785100 1.785017
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531184 -0.180993 1.568424
2 6 0 3.026443 0.041468 1.835618
3 6 0 3.879440 -0.686569 0.792464
4 6 0 3.513716 -0.231005 -0.630311
5 6 0 2.024907 -0.310633 -0.938577
6 6 0 1.048586 0.230134 0.146062
7 8 0 1.637832 -0.659004 -2.045630
8 7 0 1.092472 1.704984 0.059009
9 6 0 0.904182 2.341060 -1.249085
10 6 0 -0.384592 -0.288771 -0.030952
11 6 0 -0.629017 -1.640969 -0.335865
12 6 0 -1.935340 -2.119144 -0.392521
13 6 0 -3.030206 -1.278028 -0.151421
14 6 0 -2.787570 0.064030 0.158254
15 6 0 -1.471031 0.548620 0.220101
16 1 0 0.915512 0.365778 2.291784
17 1 0 1.308204 -1.245732 1.702000
18 1 0 3.262812 -0.322455 2.842116
19 1 0 3.274494 1.111975 1.837126
20 1 0 3.716471 -1.768971 0.880540
21 1 0 4.946743 -0.512935 0.968047
22 1 0 4.038756 -0.808388 -1.396447
23 1 0 3.814336 0.819148 -0.763913
24 1 0 1.929400 2.061947 0.506617
25 1 0 0.874974 3.423999 -1.099039
26 1 0 1.689486 2.117289 -1.987466
27 1 0 -0.052709 2.032113 -1.676445
28 1 0 0.194737 -2.317714 -0.534467
29 1 0 -2.115250 -3.163431 -0.632214
30 1 0 -4.036569 -1.674776 -0.206946
31 8 0 -3.766317 0.987172 0.421352
32 1 0 -1.308157 1.589589 0.475047
33 6 0 -5.128366 0.562416 0.381849
34 1 0 -5.322760 -0.219339 1.125497
35 1 0 -5.401857 0.196568 -0.614745
36 1 0 -5.722069 1.445417 0.619810
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 17395392.
NFock= 6 Conv=0.88D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000175 0.000001314 -0.000000277
2 6 -0.000000856 -0.000000008 0.000000183
3 6 -0.000000444 0.000000042 -0.000000004
4 6 -0.000000705 -0.000000256 0.000000521
5 6 0.000000629 -0.000001381 -0.000000561
6 6 -0.000000516 -0.000001206 0.000002451
7 8 0.000000141 -0.000001251 0.000001043
8 7 -0.000000777 0.000000199 -0.000000604
9 6 -0.000002406 0.000000008 0.000001637
10 6 0.000000272 0.000001269 -0.000000032
11 6 0.000001206 -0.000000232 -0.000000812
12 6 0.000001403 -0.000000367 -0.000000322
13 6 0.000000734 -0.000001028 -0.000001824
14 6 0.000001084 0.000001001 0.000001861
15 6 -0.000000557 -0.000000071 -0.000000844
16 1 -0.000000492 0.000000920 -0.000000476
17 1 0.000000412 0.000000428 -0.000000729
18 1 -0.000000458 0.000001301 -0.000000607
19 1 -0.000000912 0.000000990 0.000000230
20 1 0.000000311 0.000000000 -0.000000128
21 1 -0.000000474 0.000000154 0.000000499
22 1 -0.000000052 -0.000001028 0.000000829
23 1 -0.000000638 -0.000000464 0.000001252
24 1 -0.000001291 0.000000291 0.000000823
25 1 -0.000001414 -0.000000227 0.000001515
26 1 -0.000000720 -0.000001008 0.000001295
27 1 -0.000000640 -0.000000561 0.000000981
28 1 0.000001087 -0.000000830 -0.000000680
29 1 0.000002031 -0.000000309 -0.000001322
30 1 0.000001687 0.000000339 -0.000000868
31 8 0.000000447 0.000000670 -0.000001925
32 1 -0.000000303 0.000000058 0.000000283
33 6 -0.000000036 -0.000000543 -0.000000574
34 1 0.000000895 0.000000929 -0.000001465
35 1 0.000001006 0.000000054 -0.000000646
36 1 0.000000173 0.000000803 -0.000000704
-------------------------------------------------------------------
Berny optimization.
7 8 9 10 11
12 13 14 15
DE= -1.76D-09 DEPred=-1.71D-10 R= 1.03D+01
ITU= 0 0 0 -1 0 0 1 1 -1 1 1 -1 1 1 0
Eigenvalues --- 0.00228 0.00263 0.00419 0.00499 0.00563
Eigenvalues --- 0.01048 0.01220 0.01427 0.01654 0.01710
Eigenvalues --- 0.01816 0.01964 0.01996 0.02005 0.02052
Eigenvalues --- 0.02216 0.02333 0.02413 0.02633 0.02687
Eigenvalues --- 0.03439 0.03857 0.04187 0.04691 0.04846
Eigenvalues --- 0.05296 0.05390 0.05769 0.06731 0.06776
Eigenvalues --- 0.07106 0.07553 0.07974 0.08008 0.08583
Eigenvalues --- 0.09154 0.09255 0.09575 0.10390 0.10798
Eigenvalues --- 0.10906 0.12117 0.12483 0.13463 0.14655
Eigenvalues --- 0.15780 0.15892 0.16003 0.16009 0.16044
Eigenvalues --- 0.16057 0.16092 0.16252 0.16577 0.17042
Eigenvalues --- 0.18510 0.20827 0.21837 0.23026 0.23579
Eigenvalues --- 0.24047 0.24526 0.25164 0.25608 0.25786
Eigenvalues --- 0.26605 0.26721 0.27070 0.28275 0.29792
Eigenvalues --- 0.30867 0.31058 0.31827 0.33868 0.34216
Eigenvalues --- 0.34369 0.34460 0.34488 0.34529 0.34579
Eigenvalues --- 0.34595 0.34615 0.34620 0.34655 0.34717
Eigenvalues --- 0.34733 0.34802 0.34873 0.34949 0.35057
Eigenvalues --- 0.38542 0.39711 0.39806 0.40224 0.41355
Eigenvalues --- 0.44185 0.45424 0.50324 0.52550 0.53304
Eigenvalues --- 0.54134 0.89642
DidBck=F Rises=F RFO-DIIS coefs: 1.13505 0.01343 -0.29791 0.13172
0.01771
R1 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101
R2 2.94278 0.00000 0.00000 0.00000 0.00000 2.94278
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125
R7 2.07657 0.00000 0.00000 0.00000 0.00000 2.07656
R8 2.90648 0.00000 0.00000 0.00000 0.00000 2.90648
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87705 0.00000 0.00000 0.00000 0.00000 2.87705
R12 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664
R13 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959
R14 2.94098 0.00000 0.00000 0.00000 0.00001 2.94099
R15 2.31193 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79314 0.00000 0.00000 0.00000 0.00000 2.79314
R17 2.89973 0.00000 0.00000 0.00000 0.00000 2.89973
R18 2.77163 0.00000 0.00000 0.00000 0.00000 2.77162
R19 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621
R20 2.06674 0.00000 0.00000 0.00000 0.00000 2.06675
R21 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040
R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467
R23 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986
R24 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520
R25 2.63096 0.00000 0.00000 0.00000 0.00000 2.63096
R26 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928
R27 2.64854 0.00000 0.00000 0.00000 0.00000 2.64854
R28 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308
R29 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284
R30 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690
R31 2.65365 0.00000 0.00000 0.00000 0.00000 2.65365
R32 2.59062 0.00000 0.00000 0.00000 0.00000 2.59062
R33 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854
R34 2.69719 0.00000 0.00000 0.00000 0.00000 2.69719
R35 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00707 0.00000 0.00000 0.00000 0.00000 2.00707
A2 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904
A3 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047
A6 1.86494 0.00000 0.00000 0.00000 0.00000 1.86494
A7 1.93375 0.00000 0.00000 0.00000 0.00000 1.93375
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043
A10 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570
A11 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590
A12 1.84784 0.00000 0.00000 0.00000 0.00000 1.84785
A13 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A14 1.90843 0.00000 0.00000 0.00000 0.00000 1.90843
A15 1.93702 0.00000 0.00000 0.00000 0.00000 1.93702
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98705 0.00000 0.00000 0.00000 0.00000 1.98705
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710
A22 1.87551 0.00000 0.00000 0.00000 0.00000 1.87551
A23 1.86760 0.00000 0.00000 0.00000 0.00000 1.86760
A24 1.86253 0.00000 0.00000 0.00000 0.00000 1.86253
A25 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224
A26 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308
A27 2.13070 0.00000 0.00000 0.00000 0.00000 2.13070
A28 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881
A29 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391
A30 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130
A31 1.86193 0.00000 0.00000 0.00000 0.00000 1.86193
A32 1.96928 0.00000 0.00000 0.00000 0.00000 1.96928
A33 1.93731 0.00000 0.00000 0.00000 0.00000 1.93732
A34 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311
A35 1.92812 0.00000 0.00000 0.00000 0.00000 1.92813
A36 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515
A37 1.88651 0.00000 0.00000 0.00000 0.00000 1.88651
A38 2.00254 0.00000 0.00000 0.00000 0.00000 2.00254
A39 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629
A40 1.88845 0.00000 0.00000 0.00000 0.00000 1.88844
A41 1.88627 0.00000 0.00000 0.00000 0.00000 1.88627
A42 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065
A43 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837
A44 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882
A45 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213
A46 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637
A47 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282
A48 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398
A49 2.11748 0.00000 0.00000 0.00000 0.00000 2.11748
A50 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804
A51 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766
A52 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970
A53 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111
A54 2.12238 0.00000 0.00000 0.00000 0.00000 2.12237
A55 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851
A56 2.17102 0.00000 0.00000 0.00000 0.00000 2.17102
A57 2.01365 0.00000 0.00000 0.00000 0.00000 2.01365
A58 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213
A59 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662
A60 2.07441 0.00000 0.00000 0.00000 0.00000 2.07442
A61 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645
A62 1.94190 0.00000 0.00000 0.00000 0.00000 1.94190
A63 1.94179 0.00000 0.00000 0.00000 0.00000 1.94179
A64 1.84687 0.00000 0.00000 0.00000 0.00000 1.84687
A65 1.91180 0.00000 0.00000 0.00000 0.00000 1.91179
A66 1.91016 0.00000 0.00000 0.00000 0.00000 1.91016
A67 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009
D1 -0.97706 0.00000 0.00000 -0.00001 -0.00001 -0.97707
D2 -3.09665 0.00000 0.00000 -0.00001 -0.00001 -3.09665
D3 1.15850 0.00000 0.00000 -0.00001 -0.00001 1.15849
D4 -3.10784 0.00000 0.00000 0.00000 -0.00001 -3.10784
D5 1.05576 0.00000 0.00000 0.00000 0.00000 1.05576
D6 -0.97228 0.00000 0.00000 -0.00001 -0.00001 -0.97228
D7 1.12991 0.00000 0.00000 -0.00001 -0.00001 1.12990
D8 -0.98968 0.00000 0.00000 -0.00001 0.00000 -0.98969
D9 -3.01772 0.00000 0.00000 -0.00001 -0.00001 -3.01773
D10 0.80648 0.00000 0.00000 0.00001 0.00001 0.80649
D11 -1.22356 0.00000 0.00000 0.00001 0.00001 -1.22355
D12 2.96582 0.00000 0.00000 0.00000 0.00001 2.96582
D13 2.97285 0.00000 0.00000 0.00000 0.00001 2.97285
D14 0.94281 0.00000 0.00000 0.00000 0.00001 0.94281
D15 -1.15100 0.00000 0.00000 0.00000 0.00000 -1.15100
D16 -1.30796 0.00000 0.00000 0.00001 0.00001 -1.30795
D17 2.94519 0.00000 0.00000 0.00001 0.00001 2.94520
D18 0.85139 0.00000 0.00000 0.00000 0.00001 0.85139
D19 0.99384 0.00000 0.00000 0.00000 0.00000 0.99384
D20 -1.11151 0.00000 0.00000 0.00000 0.00000 -1.11151
D21 3.12118 0.00000 0.00000 0.00000 0.00000 3.12118
D22 3.09727 0.00000 0.00000 0.00000 0.00000 3.09727
D23 0.99192 0.00000 0.00000 0.00000 0.00000 0.99192
D24 -1.05857 0.00000 0.00000 0.00000 0.00000 -1.05858
D25 -1.15596 0.00000 0.00000 0.00000 0.00000 -1.15596
D26 3.02188 0.00000 0.00000 0.00000 0.00000 3.02188
D27 0.97138 0.00000 0.00000 0.00000 0.00000 0.97138
D28 -0.90742 0.00000 0.00000 0.00000 0.00000 -0.90742
D29 -3.04210 0.00000 0.00000 0.00000 0.00000 -3.04210
D30 1.17925 0.00000 0.00000 0.00000 0.00000 1.17925
D31 1.19818 0.00000 0.00000 0.00000 0.00000 1.19818
D32 -0.93650 0.00000 0.00000 0.00000 0.00000 -0.93650
D33 -2.99834 0.00000 0.00000 0.00000 0.00000 -2.99834
D34 -3.05033 0.00000 0.00000 0.00000 0.00000 -3.05033
D35 1.09818 0.00000 0.00000 0.00000 0.00000 1.09818
D36 -0.96366 0.00000 0.00000 0.00000 0.00000 -0.96366
D37 0.78527 0.00000 0.00000 0.00000 0.00000 0.78527
D38 -2.48197 0.00000 0.00000 0.00000 0.00000 -2.48197
D39 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467
D40 -0.30256 0.00000 0.00000 0.00000 0.00000 -0.30256
D41 -1.32364 0.00000 0.00000 0.00000 0.00000 -1.32364
D42 1.69231 0.00000 0.00000 0.00000 0.00000 1.69231
D43 -0.70901 0.00000 0.00000 0.00000 -0.00001 -0.70902
D44 1.33465 0.00000 0.00000 0.00000 -0.00001 1.33464
D45 -2.81670 0.00000 0.00000 0.00000 0.00000 -2.81670
D46 2.56036 0.00000 0.00000 0.00000 -0.00001 2.56036
D47 -1.67916 0.00000 0.00000 0.00000 -0.00001 -1.67917
D48 0.45268 0.00000 0.00000 0.00000 0.00000 0.45267
D49 2.96304 0.00000 0.00000 0.00000 0.00000 2.96304
D50 0.71369 0.00000 0.00000 -0.00001 -0.00001 0.71368
D51 0.88985 0.00000 0.00000 0.00000 0.00000 0.88985
D52 -1.35950 0.00000 0.00000 0.00000 0.00000 -1.35950
D53 -1.26201 0.00000 0.00000 0.00000 0.00000 -1.26201
D54 2.77183 0.00000 0.00000 -0.00001 0.00000 2.77182
D55 -1.37590 0.00000 0.00000 0.00000 0.00000 -1.37589
D56 1.67018 0.00000 0.00001 0.00000 0.00001 1.67018
D57 0.75869 0.00000 0.00000 0.00000 0.00000 0.75869
D58 -2.47842 0.00000 0.00001 0.00000 0.00000 -2.47842
D59 2.84756 0.00000 0.00000 0.00000 0.00000 2.84756
D60 -0.38955 0.00000 0.00001 0.00000 0.00001 -0.38955
D61 3.05009 0.00000 -0.00002 0.00000 -0.00002 3.05006
D62 -1.12448 0.00000 -0.00002 0.00000 -0.00002 -1.12450
D63 0.99626 0.00000 -0.00002 0.00000 -0.00002 0.99623
D64 -0.98238 0.00000 -0.00002 0.00000 -0.00002 -0.98240
D65 1.12623 0.00000 -0.00002 0.00000 -0.00002 1.12622
D66 -3.03621 0.00000 -0.00002 0.00000 -0.00002 -3.03623
D67 3.05571 0.00000 0.00000 0.00000 0.00000 3.05571
D68 -0.09246 0.00000 0.00000 0.00000 0.00000 -0.09246
D69 0.00820 0.00000 0.00000 0.00000 0.00000 0.00820
D70 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997
D71 -3.05964 0.00000 0.00000 0.00000 0.00000 -3.05964
D72 0.07391 0.00000 0.00000 0.00000 0.00000 0.07391
D73 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160
D74 3.12195 0.00000 0.00000 0.00000 0.00000 3.12195
D75 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071
D76 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763
D77 -3.13438 0.00000 0.00000 0.00000 0.00000 -3.13438
D78 0.00255 0.00000 0.00000 0.00000 0.00000 0.00255
D79 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628
D80 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612
D81 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995
D82 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083
D83 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291
D84 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567
D85 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951
D86 0.00510 0.00000 0.00000 0.00000 0.00000 0.00510
D87 0.00610 0.00000 0.00000 0.00000 0.00000 0.00610
D88 -3.12755 0.00000 0.00000 0.00000 0.00000 -3.12755
D89 -3.13824 0.00000 0.00000 -0.00001 0.00000 -3.13825
D90 0.01129 0.00000 0.00000 0.00000 -0.00001 0.01129
D91 0.00179 0.00000 0.00001 0.00001 0.00002 0.00182
D92 -3.13692 0.00000 0.00001 0.00002 0.00003 -3.13689
D93 1.06684 0.00000 -0.00001 -0.00001 -0.00002 1.06681
D94 -1.07016 0.00000 -0.00001 -0.00002 -0.00002 -1.07018
D95 3.14000 0.00000 -0.00001 -0.00001 -0.00002 3.13998
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000053 0.000060 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5351 -DE/DX = 0.0 !
! R2 R(1,6) 1.5573 -DE/DX = 0.0 !
! R3 R(1,16) 1.096 -DE/DX = 0.0 !
! R4 R(1,17) 1.096 -DE/DX = 0.0 !
! R5 R(2,3) 1.5316 -DE/DX = 0.0 !
! R6 R(2,18) 1.0961 -DE/DX = 0.0 !
! R7 R(2,19) 1.0989 -DE/DX = 0.0 !
! R8 R(3,4) 1.538 -DE/DX = 0.0 !
! R9 R(3,20) 1.0981 -DE/DX = 0.0 !
! R10 R(3,21) 1.0955 -DE/DX = 0.0 !
! R11 R(4,5) 1.5225 -DE/DX = 0.0 !
! R12 R(4,22) 1.0936 -DE/DX = 0.0 !
! R13 R(4,23) 1.1005 -DE/DX = 0.0 !
! R14 R(5,6) 1.5563 -DE/DX = 0.0 !
! R15 R(5,7) 1.2234 -DE/DX = 0.0 !
! R16 R(6,8) 1.4781 -DE/DX = 0.0 !
! R17 R(6,10) 1.5345 -DE/DX = 0.0 !
! R18 R(8,9) 1.4667 -DE/DX = 0.0 !
! R19 R(8,24) 1.014 -DE/DX = 0.0 !
! R20 R(9,25) 1.0937 -DE/DX = 0.0 !
! R21 R(9,26) 1.1009 -DE/DX = 0.0 !
! R22 R(9,27) 1.0926 -DE/DX = 0.0 !
! R23 R(10,11) 1.4075 -DE/DX = 0.0 !
! R24 R(10,15) 1.3945 -DE/DX = 0.0 !
! R25 R(11,12) 1.3922 -DE/DX = 0.0 !
! R26 R(11,28) 1.0844 -DE/DX = 0.0 !
! R27 R(12,13) 1.4015 -DE/DX = 0.0 !
! R28 R(12,29) 1.0864 -DE/DX = 0.0 !
! R29 R(13,14) 1.3985 -DE/DX = 0.0 !
! R30 R(13,30) 1.0832 -DE/DX = 0.0 !
! R31 R(14,15) 1.4043 -DE/DX = 0.0 !
! R32 R(14,31) 1.3709 -DE/DX = 0.0 !
! R33 R(15,32) 1.084 -DE/DX = 0.0 !
! R34 R(31,33) 1.4273 -DE/DX = 0.0 !
! R35 R(33,34) 1.0963 -DE/DX = 0.0 !
! R36 R(33,35) 1.0963 -DE/DX = 0.0 !
! R37 R(33,36) 1.0903 -DE/DX = 0.0 !
! A1 A(2,1,6) 114.9968 -DE/DX = 0.0 !
! A2 A(2,1,16) 111.0987 -DE/DX = 0.0 !
! A3 A(2,1,17) 108.5255 -DE/DX = 0.0 !
! A4 A(6,1,16) 107.2793 -DE/DX = 0.0 !
! A5 A(6,1,17) 107.7428 -DE/DX = 0.0 !
! A6 A(16,1,17) 106.853 -DE/DX = 0.0 !
! A7 A(1,2,3) 110.7955 -DE/DX = 0.0 !
! A8 A(1,2,18) 108.7696 -DE/DX = 0.0 !
! A9 A(1,2,19) 111.1787 -DE/DX = 0.0 !
! A10 A(3,2,18) 110.3345 -DE/DX = 0.0 !
! A11 A(3,2,19) 109.7727 -DE/DX = 0.0 !
! A12 A(18,2,19) 105.8737 -DE/DX = 0.0 !
! A13 A(2,3,4) 110.9048 -DE/DX = 0.0 !
! A14 A(2,3,20) 109.3448 -DE/DX = 0.0 !
! A15 A(2,3,21) 110.9832 -DE/DX = 0.0 !
! A16 A(4,3,20) 109.3208 -DE/DX = 0.0 !
! A17 A(4,3,21) 109.45 -DE/DX = 0.0 !
! A18 A(20,3,21) 106.7358 -DE/DX = 0.0 !
! A19 A(3,4,5) 113.8497 -DE/DX = 0.0 !
! A20 A(3,4,22) 112.1795 -DE/DX = 0.0 !
! A21 A(3,4,23) 109.2689 -DE/DX = 0.0 !
! A22 A(5,4,22) 107.4588 -DE/DX = 0.0 !
! A23 A(5,4,23) 107.0054 -DE/DX = 0.0 !
! A24 A(22,4,23) 106.7152 -DE/DX = 0.0 !
! A25 A(4,5,6) 117.012 -DE/DX = 0.0 !
! A26 A(4,5,7) 120.4977 -DE/DX = 0.0 !
! A27 A(6,5,7) 122.0802 -DE/DX = 0.0 !
! A28 A(1,6,5) 110.5128 -DE/DX = 0.0 !
! A29 A(1,6,8) 107.9403 -DE/DX = 0.0 !
! A30 A(1,6,10) 107.7903 -DE/DX = 0.0 !
! A31 A(5,6,8) 106.6808 -DE/DX = 0.0 !
! A32 A(5,6,10) 112.8316 -DE/DX = 0.0 !
! A33 A(8,6,10) 110.9999 -DE/DX = 0.0 !
! A34 A(6,8,9) 118.7805 -DE/DX = 0.0 !
! A35 A(6,8,24) 110.4733 -DE/DX = 0.0 !
! A36 A(9,8,24) 110.3028 -DE/DX = 0.0 !
! A37 A(8,9,25) 108.0891 -DE/DX = 0.0 !
! A38 A(8,9,26) 114.7372 -DE/DX = 0.0 !
! A39 A(8,9,27) 109.7951 -DE/DX = 0.0 !
! A40 A(25,9,26) 108.1999 -DE/DX = 0.0 !
! A41 A(25,9,27) 108.0754 -DE/DX = 0.0 !
! A42 A(26,9,27) 107.7532 -DE/DX = 0.0 !
! A43 A(6,10,11) 120.8007 -DE/DX = 0.0 !
! A44 A(6,10,15) 120.2537 -DE/DX = 0.0 !
! A45 A(11,10,15) 118.7244 -DE/DX = 0.0 !
! A46 A(10,11,12) 120.113 -DE/DX = 0.0 !
! A47 A(10,11,28) 120.4829 -DE/DX = 0.0 !
! A48 A(12,11,28) 119.403 -DE/DX = 0.0 !
! A49 A(11,12,13) 121.3224 -DE/DX = 0.0 !
! A50 A(11,12,29) 119.6357 -DE/DX = 0.0 !
! A51 A(13,12,29) 119.0413 -DE/DX = 0.0 !
! A52 A(12,13,14) 118.5849 -DE/DX = 0.0 !
! A53 A(12,13,30) 119.8118 -DE/DX = 0.0 !
! A54 A(14,13,30) 121.6033 -DE/DX = 0.0 !
! A55 A(13,14,15) 120.2359 -DE/DX = 0.0 !
! A56 A(13,14,31) 124.3901 -DE/DX = 0.0 !
! A57 A(15,14,31) 115.3738 -DE/DX = 0.0 !
! A58 A(10,15,14) 121.0159 -DE/DX = 0.0 !
! A59 A(10,15,32) 120.1274 -DE/DX = 0.0 !
! A60 A(14,15,32) 118.8551 -DE/DX = 0.0 !
! A61 A(14,31,33) 118.3987 -DE/DX = 0.0 !
! A62 A(31,33,34) 111.2624 -DE/DX = 0.0 !
! A63 A(31,33,35) 111.2563 -DE/DX = 0.0 !
! A64 A(31,33,36) 105.8179 -DE/DX = 0.0 !
! A65 A(34,33,35) 109.5378 -DE/DX = 0.0 !
! A66 A(34,33,36) 109.4441 -DE/DX = 0.0 !
! A67 A(35,33,36) 109.4401 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -55.9814 -DE/DX = 0.0 !
! D2 D(6,1,2,18) -177.4248 -DE/DX = 0.0 !
! D3 D(6,1,2,19) 66.3773 -DE/DX = 0.0 !
! D4 D(16,1,2,3) -178.066 -DE/DX = 0.0 !
! D5 D(16,1,2,18) 60.4906 -DE/DX = 0.0 !
! D6 D(16,1,2,19) -55.7073 -DE/DX = 0.0 !
! D7 D(17,1,2,3) 64.7388 -DE/DX = 0.0 !
! D8 D(17,1,2,18) -56.7046 -DE/DX = 0.0 !
! D9 D(17,1,2,19) -172.9025 -DE/DX = 0.0 !
! D10 D(2,1,6,5) 46.2077 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -70.105 -DE/DX = 0.0 !
! D12 D(2,1,6,10) 169.9288 -DE/DX = 0.0 !
! D13 D(16,1,6,5) 170.3315 -DE/DX = 0.0 !
! D14 D(16,1,6,8) 54.0188 -DE/DX = 0.0 !
! D15 D(16,1,6,10) -65.9474 -DE/DX = 0.0 !
! D16 D(17,1,6,5) -74.9403 -DE/DX = 0.0 !
! D17 D(17,1,6,8) 168.747 -DE/DX = 0.0 !
! D18 D(17,1,6,10) 48.7808 -DE/DX = 0.0 !
! D19 D(1,2,3,4) 56.9429 -DE/DX = 0.0 !
! D20 D(1,2,3,20) -63.6849 -DE/DX = 0.0 !
! D21 D(1,2,3,21) 178.8305 -DE/DX = 0.0 !
! D22 D(18,2,3,4) 177.4606 -DE/DX = 0.0 !
! D23 D(18,2,3,20) 56.8329 -DE/DX = 0.0 !
! D24 D(18,2,3,21) -60.6518 -DE/DX = 0.0 !
! D25 D(19,2,3,4) -66.2315 -DE/DX = 0.0 !
! D26 D(19,2,3,20) 173.1408 -DE/DX = 0.0 !
! D27 D(19,2,3,21) 55.6561 -DE/DX = 0.0 !
! D28 D(2,3,4,5) -51.9914 -DE/DX = 0.0 !
! D29 D(2,3,4,22) -174.2994 -DE/DX = 0.0 !
! D30 D(2,3,4,23) 67.5658 -DE/DX = 0.0 !
! D31 D(20,3,4,5) 68.6506 -DE/DX = 0.0 !
! D32 D(20,3,4,22) -53.6575 -DE/DX = 0.0 !
! D33 D(20,3,4,23) -171.7922 -DE/DX = 0.0 !
! D34 D(21,3,4,5) -174.771 -DE/DX = 0.0 !
! D35 D(21,3,4,22) 62.9209 -DE/DX = 0.0 !
! D36 D(21,3,4,23) -55.2138 -DE/DX = 0.0 !
! D37 D(3,4,5,6) 44.9924 -DE/DX = 0.0 !
! D38 D(3,4,5,7) -142.2064 -DE/DX = 0.0 !
! D39 D(22,4,5,6) 169.8632 -DE/DX = 0.0 !
! D40 D(22,4,5,7) -17.3356 -DE/DX = 0.0 !
! D41 D(23,4,5,6) -75.8391 -DE/DX = 0.0 !
! D42 D(23,4,5,7) 96.9621 -DE/DX = 0.0 !
! D43 D(4,5,6,1) -40.6233 -DE/DX = 0.0 !
! D44 D(4,5,6,8) 76.4698 -DE/DX = 0.0 !
! D45 D(4,5,6,10) -161.3849 -DE/DX = 0.0 !
! D46 D(7,5,6,1) 146.6981 -DE/DX = 0.0 !
! D47 D(7,5,6,8) -96.2088 -DE/DX = 0.0 !
! D48 D(7,5,6,10) 25.9365 -DE/DX = 0.0 !
! D49 D(1,6,8,9) 169.7695 -DE/DX = 0.0 !
! D50 D(1,6,8,24) 40.8914 -DE/DX = 0.0 !
! D51 D(5,6,8,9) 50.9846 -DE/DX = 0.0 !
! D52 D(5,6,8,24) -77.8935 -DE/DX = 0.0 !
! D53 D(10,6,8,9) -72.3078 -DE/DX = 0.0 !
! D54 D(10,6,8,24) 158.8141 -DE/DX = 0.0 !
! D55 D(1,6,10,11) -78.833 -DE/DX = 0.0 !
! D56 D(1,6,10,15) 95.6941 -DE/DX = 0.0 !
! D57 D(5,6,10,11) 43.4697 -DE/DX = 0.0 !
! D58 D(5,6,10,15) -142.0032 -DE/DX = 0.0 !
! D59 D(8,6,10,11) 163.1532 -DE/DX = 0.0 !
! D60 D(8,6,10,15) -22.3197 -DE/DX = 0.0 !
! D61 D(6,8,9,25) 174.757 -DE/DX = 0.0 !
! D62 D(6,8,9,26) -64.4281 -DE/DX = 0.0 !
! D63 D(6,8,9,27) 57.0814 -DE/DX = 0.0 !
! D64 D(24,8,9,25) -56.2864 -DE/DX = 0.0 !
! D65 D(24,8,9,26) 64.5285 -DE/DX = 0.0 !
! D66 D(24,8,9,27) -173.962 -DE/DX = 0.0 !
! D67 D(6,10,11,12) 175.0792 -DE/DX = 0.0 !
! D68 D(6,10,11,28) -5.2976 -DE/DX = 0.0 !
! D69 D(15,10,11,12) 0.4698 -DE/DX = 0.0 !
! D70 D(15,10,11,28) -179.9069 -DE/DX = 0.0 !
! D71 D(6,10,15,14) -175.3044 -DE/DX = 0.0 !
! D72 D(6,10,15,32) 4.2347 -DE/DX = 0.0 !
! D73 D(11,10,15,14) -0.6647 -DE/DX = 0.0 !
! D74 D(11,10,15,32) 178.8744 -DE/DX = 0.0 !
! D75 D(10,11,12,13) 0.0405 -DE/DX = 0.0 !
! D76 D(10,11,12,29) 179.7732 -DE/DX = 0.0 !
! D77 D(28,11,12,13) -179.5868 -DE/DX = 0.0 !
! D78 D(28,11,12,29) 0.1459 -DE/DX = 0.0 !
! D79 D(11,12,13,14) -0.36 -DE/DX = 0.0 !
! D80 D(11,12,13,30) 179.6864 -DE/DX = 0.0 !
! D81 D(29,12,13,14) 179.9058 -DE/DX = 0.0 !
! D82 D(29,12,13,30) -0.0479 -DE/DX = 0.0 !
! D83 D(12,13,14,15) 0.1668 -DE/DX = 0.0 !
! D84 D(12,13,14,31) -179.6607 -DE/DX = 0.0 !
! D85 D(30,13,14,15) -179.8804 -DE/DX = 0.0 !
! D86 D(30,13,14,31) 0.292 -DE/DX = 0.0 !
! D87 D(13,14,15,10) 0.3494 -DE/DX = 0.0 !
! D88 D(13,14,15,32) -179.1954 -DE/DX = 0.0 !
! D89 D(31,14,15,10) -179.8082 -DE/DX = 0.0 !
! D90 D(31,14,15,32) 0.6471 -DE/DX = 0.0 !
! D91 D(13,14,31,33) 0.1027 -DE/DX = 0.0 !
! D92 D(15,14,31,33) -179.7323 -DE/DX = 0.0 !
! D93 D(14,31,33,34) 61.1252 -DE/DX = 0.0 !
! D94 D(14,31,33,35) -61.3154 -DE/DX = 0.0 !
! D95 D(14,31,33,36) 179.909 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182429 -1.475587 -0.894134
2 6 0 -0.470961 -2.780518 -1.370490
3 6 0 -0.017688 -3.128444 -2.791512
4 6 0 1.514744 -3.235061 -2.868103
5 6 0 2.245016 -2.023551 -2.305195
6 6 0 1.738803 -1.462258 -0.944765
7 8 0 3.263773 -1.608595 -2.840640
8 7 0 2.236287 -2.377894 0.103475
9 6 0 3.661690 -2.722949 0.121283
10 6 0 2.204056 -0.023434 -0.684147
11 6 0 2.159810 0.944449 -1.705127
12 6 0 2.488043 2.268564 -1.427057
13 6 0 2.867846 2.670019 -0.139065
14 6 0 2.905396 1.710003 0.877227
15 6 0 2.571104 0.374385 0.601006
16 1 0 -0.111848 -1.239760 0.134966
17 1 0 -0.179283 -0.654859 -1.524058
18 1 0 -1.560118 -2.662552 -1.336267
19 1 0 -0.237263 -3.612392 -0.691602
20 1 0 -0.362782 -2.349498 -3.484377
21 1 0 -0.466077 -4.070058 -3.126809
22 1 0 1.867541 -3.384088 -3.892471
23 1 0 1.847377 -4.109353 -2.288438
24 1 0 1.670319 -3.218562 0.137860
25 1 0 3.853860 -3.326506 1.012862
26 1 0 4.010120 -3.287116 -0.757521
27 1 0 4.261866 -1.812743 0.192258
28 1 0 1.876660 0.666806 -2.714452
29 1 0 2.454836 3.008569 -2.221818
30 1 0 3.123079 3.705788 0.048810
31 8 0 3.252347 1.971927 2.177373
32 1 0 2.595043 -0.348618 1.408371
33 6 0 3.598629 3.310646 2.531035
34 1 0 2.761278 3.996829 2.358006
35 1 0 4.476432 3.655055 1.971855
36 1 0 3.833345 3.285587 3.595498
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535148 0.000000
3 C 2.524288 1.531604 0.000000
4 C 2.960974 2.528335 1.538045 0.000000
5 C 2.558442 2.970388 2.564590 1.522471 0.000000
6 C 1.557254 2.608085 3.044982 2.625313 1.556302
7 O 3.647089 4.181266 3.616676 2.388567 1.223420
8 N 2.455140 3.108676 3.744954 3.175789 2.434610
9 C 3.833046 4.394031 4.710268 3.715921 2.895500
10 C 2.497963 3.902345 4.360989 3.944536 2.574868
11 C 3.228671 4.572561 4.744491 4.385993 3.029252
12 C 4.429281 5.852532 6.104763 5.771813 4.387761
13 C 4.996762 6.509407 6.998854 6.644434 5.206692
14 C 4.549753 6.051182 6.739039 6.357285 4.950086
15 C 3.370995 4.805660 5.520945 5.116514 3.781856
16 H 1.096020 2.183871 3.484288 3.955433 3.481885
17 H 1.096008 2.151066 2.784094 3.366545 2.891491
18 H 2.154260 1.096061 2.171147 3.482680 3.978214
19 H 2.187029 1.098871 2.166112 2.819408 3.360031
20 H 2.787532 2.160092 1.098139 2.165437 2.880507
21 H 3.483773 2.178897 1.095497 2.165133 3.494748
22 H 3.933447 3.491887 2.198080 1.093620 2.124380
23 H 3.413629 2.825442 2.166503 1.100474 2.123433
24 H 2.513323 2.655576 3.382117 3.010032 2.779721
25 H 4.532322 4.968153 5.431517 4.532297 3.910956
26 H 4.236923 4.551094 4.515034 3.268664 2.665986
27 H 4.235060 5.077245 5.380385 4.351492 3.217048
28 H 3.282350 4.381963 4.242454 3.921627 2.746125
29 H 5.199445 6.542061 6.640848 6.346997 5.037183
30 H 6.031850 7.550079 8.039812 7.698735 6.256011
31 O 5.544718 7.002577 7.835607 7.455791 6.088677
32 H 3.520269 4.799644 5.673871 5.271322 4.088826
33 C 6.805162 8.299743 9.103249 8.737251 7.326326
34 H 6.868348 8.383405 9.220071 9.009234 7.632624
35 H 7.278451 8.778643 9.428821 8.925833 7.451104
36 H 7.493648 8.943473 9.836877 9.469578 8.094932
6 7 8 9 10
6 C 0.000000
7 O 2.437476 0.000000
8 N 1.478068 3.211753 0.000000
9 C 2.534422 3.189531 1.466682 0.000000
10 C 1.534469 2.878575 2.482915 3.171875 0.000000
11 C 2.558835 3.004356 3.783497 4.363625 1.407535
12 C 3.835753 4.199087 4.898518 5.356305 2.426071
13 C 4.358853 5.075608 5.093046 5.457295 2.827087
14 C 3.839770 4.996405 4.213942 4.560098 2.436098
15 C 2.540745 4.031987 2.816856 3.318582 1.394490
16 H 2.154120 4.514984 2.609612 4.054580 2.741133
17 H 2.160214 3.807576 3.384182 4.662318 2.604698
18 H 3.532259 5.161771 4.070205 5.421750 4.643190
19 H 2.931212 4.570648 2.876557 4.080898 4.340589
20 H 3.413720 3.757025 4.430422 5.416329 4.454270
21 H 4.052584 4.477999 4.538823 5.422477 5.428754
22 H 3.521218 2.491624 4.137147 4.445930 4.658388
23 H 2.970583 2.926585 2.978330 3.319730 4.404056
24 H 2.064309 3.741998 1.014014 2.052185 3.342067
25 H 3.432374 4.260152 2.084081 1.093674 4.063493
26 H 2.919597 2.777382 2.171285 1.100901 3.730799
27 H 2.789536 3.199427 2.104816 1.092577 2.864314
28 H 2.771951 2.667856 4.164162 4.766358 2.169276
29 H 4.704451 4.728162 5.871008 6.308480 3.408866
30 H 5.441701 6.050734 6.148217 6.451668 3.910106
31 O 4.881822 6.164472 4.924873 5.141685 3.642619
32 H 2.740545 4.482057 2.439144 2.903753 2.153426
33 C 6.190375 7.291498 6.333128 6.497319 4.837181
34 H 6.461840 7.661540 6.782007 7.139264 5.072248
35 H 6.495243 7.234408 6.701162 6.690842 5.074379
36 H 6.895152 8.105633 6.842502 6.942776 5.649740
11 12 13 14 15
11 C 0.000000
12 C 1.392243 0.000000
13 C 2.435458 1.401548 0.000000
14 C 2.794732 2.407468 1.398532 0.000000
15 C 2.410889 2.776302 2.430164 1.404253 0.000000
16 H 3.649266 4.637638 4.923417 4.284369 3.165579
17 H 2.839354 3.958590 4.717839 4.568806 3.624896
18 H 5.194649 6.380576 7.033951 6.630204 5.481150
19 H 5.247665 6.523329 7.029628 6.376944 5.045012
20 H 4.514343 5.803987 6.842778 6.795891 5.719928
21 H 5.836244 7.196813 8.091371 7.797964 6.547835
22 H 4.858614 6.198046 7.193113 7.055277 5.900208
23 H 5.096939 6.467632 7.184779 6.708633 5.382989
24 H 4.578959 5.764216 6.015492 5.134475 3.732986
25 H 5.338382 6.254876 6.185262 5.126832 3.938487
26 H 4.714631 5.799187 6.097108 5.372524 4.162084
27 H 3.952318 4.735578 4.706190 3.836526 2.794509
28 H 1.084434 2.144016 3.409975 3.879011 3.400004
29 H 2.148162 1.086441 2.150128 3.390186 3.862743
30 H 3.410158 2.155705 1.083171 2.171824 3.421673
31 O 4.162109 3.696494 2.449706 1.370896 2.345456
32 H 3.399311 3.860147 3.403108 2.148570 1.084040
33 C 5.061043 4.240970 2.841458 2.403686 3.660936
34 H 5.117405 4.169922 2.829690 2.728195 4.030548
35 H 5.121945 4.174764 2.830872 2.729394 4.033894
36 H 6.031440 5.298134 3.906159 3.276057 4.362950
16 17 18 19 20
16 H 0.000000
17 H 1.760403 0.000000
18 H 2.507259 2.443932 0.000000
19 H 2.515616 3.073002 1.751494 0.000000
20 H 3.793960 2.597754 2.479111 3.067612 0.000000
21 H 4.333040 3.783470 2.526665 2.488382 1.760356
22 H 4.973567 4.153018 4.336316 3.837693 2.492239
23 H 4.236273 4.077396 3.822418 2.672561 3.067924
24 H 2.663040 3.571494 3.594151 2.117069 4.243745
25 H 4.566404 5.462591 5.938888 4.441195 6.241776
26 H 4.688156 5.006740 5.634942 4.260330 5.238047
27 H 4.411459 4.900024 6.078985 4.925658 5.932379
28 H 3.963375 2.718591 4.979504 5.183833 3.834837
29 H 5.494597 4.565759 7.004689 7.309314 6.184004
30 H 5.910213 5.691639 8.025367 8.086771 7.829504
31 O 5.079780 5.690051 7.548767 7.182827 7.987445
32 H 3.121371 4.048432 5.491146 4.804588 6.057329
33 C 6.341528 6.814809 8.789072 8.545636 9.160523
34 H 6.373274 6.734650 8.756110 8.728780 9.174369
35 H 6.955983 7.243787 9.343221 9.062490 9.446858
36 H 6.929545 7.605139 9.422956 9.084667 9.974281
21 22 23 24 25
21 H 0.000000
22 H 2.550013 0.000000
23 H 2.460991 1.760493 0.000000
24 H 3.993407 4.038547 2.590711 0.000000
25 H 6.029228 5.292549 3.941752 2.354810 0.000000
26 H 5.124730 3.798415 2.774390 2.506207 1.777702
27 H 6.202025 4.988680 4.154279 2.948797 1.769559
28 H 5.300598 4.218715 4.795210 4.824349 5.809366
29 H 7.710882 6.633405 7.144107 6.705274 7.249386
30 H 9.134023 8.208314 8.256305 7.075667 7.135586
31 O 8.858138 8.212648 7.674593 5.796861 5.458140
32 H 6.617207 6.151607 5.326212 3.271986 3.257125
33 C 10.149277 9.438091 9.019456 7.216385 6.813353
34 H 10.274905 9.713144 9.388016 7.627654 7.525582
35 H 10.492957 9.526079 9.238402 7.647511 7.074564
36 H 10.852647 10.218543 9.656600 7.677102 7.098605
26 27 28 29 30
26 H 0.000000
27 H 1.771787 0.000000
28 H 4.900482 4.504035 0.000000
29 H 6.648212 5.686666 2.461875 0.000000
30 H 7.094907 5.636630 4.292388 2.467471 0.000000
31 O 6.070037 4.391303 5.246504 4.589502 2.748411
32 H 3.915137 2.529999 4.306371 4.946577 4.308762
33 C 7.383385 5.670880 6.121291 4.897870 2.558071
34 H 8.020097 6.379135 6.132001 4.695247 2.355417
35 H 7.474000 5.754114 6.135954 4.700180 2.352072
36 H 7.885457 6.144806 7.106483 5.984830 3.641434
31 32 33 34 35
31 O 0.000000
32 H 2.531470 0.000000
33 C 1.427290 3.956990 0.000000
34 H 2.091412 4.451106 1.096332 0.000000
35 H 2.091302 4.459433 1.096285 1.790999 0.000000
36 H 2.018499 4.418638 1.090321 1.785100 1.785017
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531184 -0.180993 1.568424
2 6 0 3.026443 0.041468 1.835618
3 6 0 3.879440 -0.686569 0.792464
4 6 0 3.513716 -0.231005 -0.630311
5 6 0 2.024907 -0.310633 -0.938577
6 6 0 1.048586 0.230134 0.146062
7 8 0 1.637832 -0.659004 -2.045630
8 7 0 1.092472 1.704984 0.059009
9 6 0 0.904182 2.341060 -1.249085
10 6 0 -0.384592 -0.288771 -0.030952
11 6 0 -0.629017 -1.640969 -0.335865
12 6 0 -1.935340 -2.119144 -0.392521
13 6 0 -3.030206 -1.278028 -0.151421
14 6 0 -2.787570 0.064030 0.158254
15 6 0 -1.471031 0.548620 0.220101
16 1 0 0.915512 0.365778 2.291784
17 1 0 1.308204 -1.245732 1.702000
18 1 0 3.262812 -0.322455 2.842116
19 1 0 3.274494 1.111975 1.837126
20 1 0 3.716471 -1.768971 0.880540
21 1 0 4.946743 -0.512935 0.968047
22 1 0 4.038756 -0.808388 -1.396447
23 1 0 3.814336 0.819148 -0.763913
24 1 0 1.929400 2.061947 0.506617
25 1 0 0.874974 3.423999 -1.099039
26 1 0 1.689486 2.117289 -1.987466
27 1 0 -0.052709 2.032113 -1.676445
28 1 0 0.194737 -2.317714 -0.534467
29 1 0 -2.115250 -3.163431 -0.632214
30 1 0 -4.036569 -1.674776 -0.206946
31 8 0 -3.766317 0.987172 0.421352
32 1 0 -1.308157 1.589589 0.475047
33 6 0 -5.128366 0.562416 0.381849
34 1 0 -5.322760 -0.219339 1.125497
35 1 0 -5.401857 0.196568 -0.614745
36 1 0 -5.722069 1.445417 0.619810
---------------------------------------------------------------------
**********************************************************************
**********************************************************************
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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
1 2 3 4 5 6
1 C 9.685415 -1.136959 -0.253791 0.510297 -1.305046 -1.471005
2 C -1.136959 6.300053 0.157661 -0.262478 0.706117 -0.215867
3 C -0.253791 0.157661 5.505072 0.060962 -0.405617 0.627768
4 C 0.510297 -0.262478 0.060962 6.898710 -0.418220 -1.141263
5 C -1.305046 0.706117 -0.405617 -0.418220 9.911662 -3.257209
6 C -1.471005 -0.215867 0.627768 -1.141263 -3.257209 14.169381
7 O 0.017293 -0.013494 0.022810 -0.149261 0.599306 -0.041737
8 N 0.093362 0.191941 -0.197641 0.301670 0.400426 -1.593510
9 C -0.111940 0.040312 -0.017021 0.036984 -0.008792 -0.371760
10 C -0.830838 -0.104013 0.020171 -0.296013 0.163890 0.359138
11 C 0.772212 -0.490133 0.329439 -0.527247 -1.852583 4.715469
12 C 0.056747 -0.002734 0.020946 0.003306 -0.678251 0.892553
13 C -0.011739 -0.008910 -0.002203 0.016770 0.180525 -0.346178
14 C 0.091655 0.086629 -0.037811 0.092630 -0.434795 0.361979
15 C -0.135966 0.376501 -0.291783 0.525135 2.343120 -7.029280
16 H 0.434592 -0.007191 0.011058 0.005782 -0.009208 -0.123502
17 H 0.392465 -0.017264 -0.008597 -0.024703 0.038542 -0.052310
18 H -0.122327 0.452249 -0.057041 0.030844 0.023238 0.005624
19 H -0.100277 0.407120 -0.033193 -0.035283 0.022091 0.040700
20 H 0.001761 -0.055385 0.429959 -0.093961 0.056338 -0.036115
21 H 0.045779 -0.039336 0.381104 -0.042322 0.029883 -0.047833
22 H 0.001151 0.027596 -0.031696 0.404462 -0.082016 0.013370
23 H -0.013737 0.006396 -0.032780 0.385875 -0.031647 -0.023080
24 H -0.030573 -0.048309 0.026471 -0.028845 -0.032969 0.198888
25 H 0.002379 0.001690 -0.000821 -0.003322 0.000000 -0.043576
26 H 0.013462 -0.001297 0.004513 0.005385 -0.072976 0.107337
27 H -0.014132 -0.003563 0.000941 -0.007763 -0.000843 -0.027941
28 H -0.006266 -0.002908 0.004805 0.002336 -0.009420 0.002861
29 H -0.002648 0.000073 0.000008 0.000016 0.001214 -0.001920
30 H 0.000060 -0.000060 -0.000001 -0.000006 0.000150 -0.001096
31 O -0.005013 0.001172 -0.000093 0.000211 -0.000683 0.022292
32 H -0.029475 0.004052 0.000002 -0.000353 0.013340 0.012996
33 C -0.002150 0.000642 -0.000038 -0.000308 -0.006245 0.019424
34 H -0.000033 -0.000015 0.000001 0.000003 -0.000065 0.000251
35 H 0.000035 0.000007 0.000000 -0.000003 0.000065 0.000682
36 H -0.000017 0.000000 0.000000 0.000000 -0.000001 -0.000500
7 8 9 10 11 12
1 C 0.017293 0.093362 -0.111940 -0.830838 0.772212 0.056747
2 C -0.013494 0.191941 0.040312 -0.104013 -0.490133 -0.002734
3 C 0.022810 -0.197641 -0.017021 0.020171 0.329439 0.020946
4 C -0.149261 0.301670 0.036984 -0.296013 -0.527247 0.003306
5 C 0.599306 0.400426 -0.008792 0.163890 -1.852583 -0.678251
6 C -0.041737 -1.593510 -0.371760 0.359138 4.715469 0.892553
7 O 8.133997 -0.068910 -0.031783 -0.065200 0.198799 -0.047683
8 N -0.068910 8.118411 0.238766 -0.767125 -1.656955 -0.124791
9 C -0.031783 0.238766 5.223704 -0.284750 -0.308102 -0.006636
10 C -0.065200 -0.767125 -0.284750 25.422895 -3.993560 -0.950542
11 C 0.198799 -1.656955 -0.308102 -3.993560 32.718239 -1.022092
12 C -0.047683 -0.124791 -0.006636 -0.950542 -1.022092 9.318440
13 C 0.022154 0.035681 0.028492 -2.467954 0.439440 -0.640170
14 C -0.036996 0.226317 0.081319 -5.289589 -4.101217 0.695142
15 C -0.116424 2.138404 0.464337 -4.923204 -19.000088 -1.448253
16 H -0.000230 0.029565 0.000846 -0.051180 -0.085983 0.011662
17 H -0.002396 0.001595 -0.002689 0.027987 -0.043824 -0.024355
18 H 0.000026 0.001646 -0.000223 -0.000234 -0.001380 0.000525
19 H -0.000722 -0.014670 0.001322 0.019042 -0.007481 -0.000536
20 H -0.000791 0.003922 0.000509 0.035582 -0.037713 -0.005546
21 H -0.000691 0.001567 0.000230 0.005743 -0.004389 -0.000177
22 H -0.002874 -0.002251 0.001181 -0.003111 0.007462 0.002186
23 H -0.001302 0.020092 0.003880 -0.006418 -0.024528 -0.000775
24 H -0.001013 0.192043 -0.050836 0.095253 0.030389 0.000602
25 H 0.000453 -0.027115 0.423203 -0.065393 -0.012907 -0.000697
26 H 0.002339 -0.116971 0.414157 0.037746 0.029855 0.001444
27 H -0.002777 -0.066142 0.431723 0.038651 -0.018405 -0.000309
28 H -0.002878 -0.002135 -0.001282 0.077507 0.212843 0.025244
29 H -0.000042 0.000136 0.000109 0.068189 -0.025730 0.306215
30 H -0.000003 -0.000009 -0.000012 0.015615 0.015601 0.076518
31 O 0.000086 -0.001231 0.001120 -0.049302 -0.023715 0.006286
32 H 0.000210 0.011827 0.010316 -0.115587 -0.029331 -0.014463
33 C -0.000352 -0.001086 -0.001947 -0.043667 -0.032918 0.076748
34 H 0.000000 -0.000011 0.000055 -0.002536 0.001283 0.033090
35 H -0.000001 0.000008 -0.000093 -0.012424 -0.001498 0.037185
36 H 0.000000 0.000003 0.000001 0.010786 0.001166 -0.021584
13 14 15 16 17 18
1 C -0.011739 0.091655 -0.135966 0.434592 0.392465 -0.122327
2 C -0.008910 0.086629 0.376501 -0.007191 -0.017264 0.452249
3 C -0.002203 -0.037811 -0.291783 0.011058 -0.008597 -0.057041
4 C 0.016770 0.092630 0.525135 0.005782 -0.024703 0.030844
5 C 0.180525 -0.434795 2.343120 -0.009208 0.038542 0.023238
6 C -0.346178 0.361979 -7.029280 -0.123502 -0.052310 0.005624
7 O 0.022154 -0.036996 -0.116424 -0.000230 -0.002396 0.000026
8 N 0.035681 0.226317 2.138404 0.029565 0.001595 0.001646
9 C 0.028492 0.081319 0.464337 0.000846 -0.002689 -0.000223
10 C -2.467954 -5.289589 -4.923204 -0.051180 0.027987 -0.000234
11 C 0.439440 -4.101217 -19.000088 -0.085983 -0.043824 -0.001380
12 C -0.640170 0.695142 -1.448253 0.011662 -0.024355 0.000525
13 C 9.223945 0.363788 -1.575731 -0.000831 -0.001578 -0.000152
14 C 0.363788 14.504360 -1.026192 0.011650 0.005641 0.001310
15 C -1.575731 -1.026192 36.075008 0.096342 0.024731 -0.002888
16 H -0.000831 0.011650 0.096342 0.554344 -0.028709 -0.002727
17 H -0.001578 0.005641 0.024731 -0.028709 0.546558 -0.005571
18 H -0.000152 0.001310 -0.002888 -0.002727 -0.005571 0.562335
19 H -0.000029 -0.001377 0.003076 -0.003947 0.004870 -0.029586
20 H -0.000005 -0.000301 0.013918 0.000068 0.003063 -0.004068
21 H -0.000021 -0.000102 0.000699 -0.000154 0.000046 -0.002480
22 H -0.000134 0.000133 -0.005469 0.000008 -0.000025 -0.000131
23 H -0.000049 0.001195 0.023048 0.000013 0.000064 -0.000003
24 H -0.000770 -0.010779 -0.075445 -0.001349 0.000134 -0.000236
25 H 0.001564 0.018603 0.067120 -0.000002 0.000002 0.000000
26 H -0.002183 -0.002670 -0.091682 0.000008 0.000005 -0.000001
27 H 0.003321 -0.042486 0.071512 -0.000012 -0.000003 0.000000
28 H -0.004977 -0.002030 0.008272 0.000028 -0.000155 0.000001
29 H -0.068385 -0.011598 0.048441 0.000000 0.000003 0.000000
30 H 0.213285 -0.037996 0.050617 0.000000 0.000000 0.000000
31 O 0.136519 0.486606 -0.599915 0.000002 0.000006 0.000000
32 H 0.037265 0.003044 0.396712 0.000040 0.000000 0.000000
33 C -0.105166 0.044789 -0.127521 -0.000079 0.000031 0.000002
34 H 0.084965 -0.063502 -0.059887 0.000000 0.000000 0.000000
35 H 0.055602 -0.093568 -0.006412 0.000000 0.000000 0.000000
36 H -0.078433 0.070974 0.030928 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.100277 0.001761 0.045779 0.001151 -0.013737 -0.030573
2 C 0.407120 -0.055385 -0.039336 0.027596 0.006396 -0.048309
3 C -0.033193 0.429959 0.381104 -0.031696 -0.032780 0.026471
4 C -0.035283 -0.093961 -0.042322 0.404462 0.385875 -0.028845
5 C 0.022091 0.056338 0.029883 -0.082016 -0.031647 -0.032969
6 C 0.040700 -0.036115 -0.047833 0.013370 -0.023080 0.198888
7 O -0.000722 -0.000791 -0.000691 -0.002874 -0.001302 -0.001013
8 N -0.014670 0.003922 0.001567 -0.002251 0.020092 0.192043
9 C 0.001322 0.000509 0.000230 0.001181 0.003880 -0.050836
10 C 0.019042 0.035582 0.005743 -0.003111 -0.006418 0.095253
11 C -0.007481 -0.037713 -0.004389 0.007462 -0.024528 0.030389
12 C -0.000536 -0.005546 -0.000177 0.002186 -0.000775 0.000602
13 C -0.000029 -0.000005 -0.000021 -0.000134 -0.000049 -0.000770
14 C -0.001377 -0.000301 -0.000102 0.000133 0.001195 -0.010779
15 C 0.003076 0.013918 0.000699 -0.005469 0.023048 -0.075445
16 H -0.003947 0.000068 -0.000154 0.000008 0.000013 -0.001349
17 H 0.004870 0.003063 0.000046 -0.000025 0.000064 0.000134
18 H -0.029586 -0.004068 -0.002480 -0.000131 -0.000003 -0.000236
19 H 0.582132 0.005029 -0.003989 -0.000002 0.002795 0.005390
20 H 0.005029 0.561130 -0.030684 -0.003982 0.004730 -0.000008
21 H -0.003989 -0.030684 0.567117 -0.001509 -0.005836 0.000001
22 H -0.000002 -0.003982 -0.001509 0.531406 -0.022786 0.000026
23 H 0.002795 0.004730 -0.005836 -0.022786 0.534664 -0.001684
24 H 0.005390 -0.000008 0.000001 0.000026 -0.001684 0.435785
25 H 0.000008 0.000000 0.000000 0.000001 -0.000113 -0.004891
26 H 0.000038 0.000001 0.000001 -0.000001 0.002127 -0.002235
27 H -0.000004 0.000000 0.000000 0.000001 -0.000017 0.005277
28 H -0.000001 0.000004 0.000000 0.000002 0.000000 0.000002
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007
32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000083
33 C 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000018
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.002379 0.013462 -0.014132 -0.006266 -0.002648 0.000060
2 C 0.001690 -0.001297 -0.003563 -0.002908 0.000073 -0.000060
3 C -0.000821 0.004513 0.000941 0.004805 0.000008 -0.000001
4 C -0.003322 0.005385 -0.007763 0.002336 0.000016 -0.000006
5 C 0.000000 -0.072976 -0.000843 -0.009420 0.001214 0.000150
6 C -0.043576 0.107337 -0.027941 0.002861 -0.001920 -0.001096
7 O 0.000453 0.002339 -0.002777 -0.002878 -0.000042 -0.000003
8 N -0.027115 -0.116971 -0.066142 -0.002135 0.000136 -0.000009
9 C 0.423203 0.414157 0.431723 -0.001282 0.000109 -0.000012
10 C -0.065393 0.037746 0.038651 0.077507 0.068189 0.015615
11 C -0.012907 0.029855 -0.018405 0.212843 -0.025730 0.015601
12 C -0.000697 0.001444 -0.000309 0.025244 0.306215 0.076518
13 C 0.001564 -0.002183 0.003321 -0.004977 -0.068385 0.213285
14 C 0.018603 -0.002670 -0.042486 -0.002030 -0.011598 -0.037996
15 C 0.067120 -0.091682 0.071512 0.008272 0.048441 0.050617
16 H -0.000002 0.000008 -0.000012 0.000028 0.000000 0.000000
17 H 0.000002 0.000005 -0.000003 -0.000155 0.000003 0.000000
18 H 0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000
19 H 0.000008 0.000038 -0.000004 -0.000001 0.000000 0.000000
20 H 0.000000 0.000001 0.000000 0.000004 0.000000 0.000000
21 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
22 H 0.000001 -0.000001 0.000001 0.000002 0.000000 0.000000
23 H -0.000113 0.002127 -0.000017 0.000000 0.000000 0.000000
24 H -0.004891 -0.002235 0.005277 0.000002 0.000000 0.000000
25 H 0.559979 -0.035044 -0.022556 0.000000 0.000000 0.000000
26 H -0.035044 0.609401 -0.038115 0.000001 0.000000 0.000000
27 H -0.022556 -0.038115 0.530611 0.000000 0.000000 0.000000
28 H 0.000000 0.000001 0.000000 0.577688 -0.005719 -0.000145
29 H 0.000000 0.000000 0.000000 -0.005719 0.559890 -0.005384
30 H 0.000000 0.000000 0.000000 -0.000145 -0.005384 0.564047
31 O 0.000037 -0.000018 0.000128 0.000084 -0.000779 -0.014814
32 H 0.000063 0.000104 0.000227 -0.000142 0.000015 -0.000134
33 C -0.000073 0.000042 0.000021 0.000280 0.000215 -0.010164
34 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.001090
35 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.001075
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000146
31 32 33 34 35 36
1 C -0.005013 -0.029475 -0.002150 -0.000033 0.000035 -0.000017
2 C 0.001172 0.004052 0.000642 -0.000015 0.000007 0.000000
3 C -0.000093 0.000002 -0.000038 0.000001 0.000000 0.000000
4 C 0.000211 -0.000353 -0.000308 0.000003 -0.000003 0.000000
5 C -0.000683 0.013340 -0.006245 -0.000065 0.000065 -0.000001
6 C 0.022292 0.012996 0.019424 0.000251 0.000682 -0.000500
7 O 0.000086 0.000210 -0.000352 0.000000 -0.000001 0.000000
8 N -0.001231 0.011827 -0.001086 -0.000011 0.000008 0.000003
9 C 0.001120 0.010316 -0.001947 0.000055 -0.000093 0.000001
10 C -0.049302 -0.115587 -0.043667 -0.002536 -0.012424 0.010786
11 C -0.023715 -0.029331 -0.032918 0.001283 -0.001498 0.001166
12 C 0.006286 -0.014463 0.076748 0.033090 0.037185 -0.021584
13 C 0.136519 0.037265 -0.105166 0.084965 0.055602 -0.078433
14 C 0.486606 0.003044 0.044789 -0.063502 -0.093568 0.070974
15 C -0.599915 0.396712 -0.127521 -0.059887 -0.006412 0.030928
16 H 0.000002 0.000040 -0.000079 0.000000 0.000000 0.000000
17 H 0.000006 0.000000 0.000031 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000
19 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
24 H -0.000007 0.000083 0.000018 0.000000 0.000000 0.000000
25 H 0.000037 0.000063 -0.000073 0.000000 0.000000 0.000000
26 H -0.000018 0.000104 0.000042 0.000000 0.000000 0.000000
27 H 0.000128 0.000227 0.000021 0.000000 0.000000 0.000000
28 H 0.000084 -0.000142 0.000280 0.000000 0.000000 0.000000
29 H -0.000779 0.000015 0.000215 0.000003 0.000003 0.000000
30 H -0.014814 -0.000134 -0.010164 -0.001090 -0.001075 0.000146
31 O 8.537269 -0.007182 0.040563 -0.042098 -0.038558 -0.065991
32 H -0.007182 0.555364 0.000257 0.000007 0.000004 -0.000016
33 C 0.040563 0.000257 5.034957 0.403819 0.415386 0.416874
34 H -0.042098 0.000007 0.403819 0.564362 -0.042117 -0.028117
35 H -0.038558 0.000004 0.415386 -0.042117 0.563050 -0.028492
36 H -0.065991 -0.000016 0.416874 -0.028117 -0.028492 0.537285
Mulliken charges:
1
1 C -0.534733
2 C -0.350296
3 C -0.233562
4 C -0.250028
5 C 0.116678
6 C 0.274970
7 O -0.409915
8 N -0.366831
9 C -0.204700
10 C -0.075554
11 C -0.170419
12 C -0.575247
13 C 0.472283
14 C 0.045243
15 C -0.241785
16 H 0.159097
17 H 0.166435
18 H 0.151245
19 H 0.137483
20 H 0.152546
21 H 0.147356
22 H 0.167004
23 H 0.179877
24 H 0.299585
25 H 0.141410
26 H 0.135228
27 H 0.162652
28 H 0.126097
29 H 0.137675
30 H 0.135946
31 O -0.382978
32 H 0.150755
33 C -0.122352
34 H 0.151631
35 H 0.152213
36 H 0.154991
1
1 C -0.209201
2 C -0.061568
3 C 0.066340
4 C 0.096853
5 C 0.116678
6 C 0.274970
7 O -0.409915
8 N -0.067246
9 C 0.234590
10 C -0.075554
11 C -0.044322
12 C -0.437572
13 C 0.608229
14 C 0.045243
15 C -0.091030
31 O -0.382978
33 C 0.336483
X= 1.2254 Y= 0.3762 Z= 2.9742
Tot= 3.2386
XX= -76.0388 YY= -99.1990 ZZ= -112.7959
XY= 6.3428 XZ= 6.1043 YZ= -3.8844
XX= 19.9724 YY= -3.1877 ZZ= -16.7847
XY= 6.3428 XZ= 6.1043 YZ= -3.8844
XXX= -71.6578 YYY= 4.9719 ZZZ= 22.6076
XYY= 6.6785
XXY= 0.7614 XXZ= 12.4862 XZZ= -5.0209
YZZ= 11.9764
YYZ= -7.1604 XYZ= -5.8063
XXXX= -3754.0987 YYYY= -927.1401 ZZZZ= -780.1170
XXXY= -7.4681
XXXZ= -30.4983 YYYX= 19.1614 YYYZ= 7.5679
ZZZX= 27.3843
ZZZY= -18.4336 XXYY= -892.8075 XXZZ= -898.9094
YYZZ= -296.3684
XXYZ= 2.6004 YYXZ= 5.3836 ZZXY= -1.4819
N-N= 1.245478595228D+03 E-N=-4.233793057344D+03 KE= 7.430007320189D+02
1\1\GINC-IDA1\FOpt\RB3LYP\6-31+G(d,p)\C14H19N1O2\FKRALIK\17-Feb-2021\0
\\# opt=tight freq=VCD B3LYP/6-31+G(d,p) SCRF=(CPCM, solvent=chlorofor
m) Integral=UltraFine\\Title Card Required\\0,1\C,0.1824291275,-1.4755
867474,-0.8941343369\C,-0.4709608954,-2.7805176545,-1.3704901752\C,-0.
0176884029,-3.1284443899,-2.7915120363\C,1.5147438712,-3.2350612081,-2
.8681031854\C,2.2450161035,-2.0235514547,-2.3051954612\C,1.7388028525,
-1.4622576012,-0.9447645918\O,3.2637731034,-1.6085945327,-2.8406397295
\N,2.2362865463,-2.3778939681,0.1034747121\C,3.6616899318,-2.722948969
,0.1212830088\C,2.2040564136,-0.0234341293,-0.6841469144\C,2.159810182
7,0.9444491517,-1.7051270072\C,2.4880426922,2.2685643108,-1.427056622\
C,2.8678455328,2.6700187286,-0.1390652146\C,2.905396238,1.7100030999,0
.8772274955\C,2.5711043475,0.3743845041,0.6010059384\H,-0.1118478458,-
1.2397604754,0.134965924\H,-0.1792827194,-0.654859104,-1.5240578539\H,
-1.5601175785,-2.6625521201,-1.3362670758\H,-0.2372631477,-3.612391508
8,-0.6916021718\H,-0.3627816721,-2.349498035,-3.4843770441\H,-0.466076
7016,-4.0700584792,-3.126808537\H,1.8675410777,-3.3840881439,-3.892471
0562\H,1.8473768788,-4.1093532712,-2.2884383418\H,1.6703193721,-3.2185
619018,0.1378600993\H,3.8538598861,-3.3265057693,1.0128619111\H,4.0101
195165,-3.2871155443,-0.7575207686\H,4.2618663378,-1.8127429324,0.1922
575062\H,1.87665996,0.6668059116,-2.7144523353\H,2.4548356036,3.008568
9752,-2.2218177874\H,3.1230786939,3.7057880539,0.0488103459\O,3.252346
7968,1.9719272075,2.1773726346\H,2.595043115,-0.3486176088,1.408370624
8\C,3.5986286199,3.3106456942,2.5310354072\H,2.7612775804,3.9968290691
,2.3580057415\H,4.4764324395,3.6550554967,1.971855051\H,3.8333448322,3
.2855869455,3.5954978362\\Version=ES64L-G09RevD.01\State=1-A\HF=-750.1
71755\RMSD=8.822e-09\RMSF=9.124e-07\Dipole=-1.1647958,-0.3667797,0.363
6815\Quadrupole=-5.5577694,12.7112505,-7.1534811,6.5502194,7.8649192,3
.938511\PG=C01 [X(C14H19N1O2)]\\@
CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE

AIR... I CAN'T... I C A N N O T..."
LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK...
THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU
DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO
YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY
IT...."
CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID
KITE.....I BELIEVE THAT I CAN FLY THIS KITE........
I A C T U A L L Y B E L I E V E T H A T I C A N ******"
LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ
Job cpu time: 0 days 5 hours 48 minutes 26.8 seconds.
File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 16 Scr=
1
Normal termination of Gaussian 09 at Wed Feb 17 16:02:00 2021.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre
q
----------------------------------------------------------------------
1/7=10,10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,75=-
5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,53=7,98=1/2;
8/6=4,10=90,11=11/1;
10/15=4,46=1/2;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,46=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;
1/7=10,10=4,30=1/3;
99//99;
Structure from the checkpoint file: "methoxy5.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
C,0,0.1824291275,-1.4755867474,-0.8941343369
C,0,-0.4709608954,-2.7805176545,-1.3704901752
C,0,-0.0176884029,-3.1284443899,-2.7915120363
C,0,1.5147438712,-3.2350612081,-2.8681031854
C,0,2.2450161035,-2.0235514547,-2.3051954612
C,0,1.7388028525,-1.4622576012,-0.9447645918
O,0,3.2637731034,-1.6085945327,-2.8406397295
N,0,2.2362865463,-2.3778939681,0.1034747121
C,0,3.6616899318,-2.722948969,0.1212830088
C,0,2.2040564136,-0.0234341293,-0.6841469144
C,0,2.1598101827,0.9444491517,-1.7051270072
C,0,2.4880426922,2.2685643108,-1.427056622
C,0,2.8678455328,2.6700187286,-0.1390652146
C,0,2.905396238,1.7100030999,0.8772274955
C,0,2.5711043475,0.3743845041,0.6010059384
H,0,-0.1118478458,-1.2397604754,0.134965924
H,0,-0.1792827194,-0.654859104,-1.5240578539
H,0,-1.5601175785,-2.6625521201,-1.3362670758
H,0,-0.2372631477,-3.6123915088,-0.6916021718
H,0,-0.3627816721,-2.349498035,-3.4843770441
H,0,-0.4660767016,-4.0700584792,-3.126808537
H,0,1.8675410777,-3.3840881439,-3.8924710562
H,0,1.8473768788,-4.1093532712,-2.2884383418
H,0,1.6703193721,-3.2185619018,0.1378600993
H,0,3.8538598861,-3.3265057693,1.0128619111
H,0,4.0101195165,-3.2871155443,-0.7575207686
H,0,4.2618663378,-1.8127429324,0.1922575062
H,0,1.87665996,0.6668059116,-2.7144523353
H,0,2.4548356036,3.0085689752,-2.2218177874
H,0,3.1230786939,3.7057880539,0.0488103459
O,0,3.2523467968,1.9719272075,2.1773726346
H,0,2.595043115,-0.3486176088,1.4083706248
C,0,3.5986286199,3.3106456942,2.5310354072
H,0,2.7612775804,3.9968290691,2.3580057415
H,0,4.4764324395,3.6550554967,1.971855051
H,0,3.8333448322,3.2855869455,3.5954978362
Recover connectivity data from disk.
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 114.9968 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) -55.9814 calculate D2E/DX2 analytically !
! D3 D(6,1,2,19) 66.3773 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.182429 -1.475587 -0.894134
2 6 0 -0.470961 -2.780518 -1.370490
3 6 0 -0.017688 -3.128444 -2.791512
4 6 0 1.514744 -3.235061 -2.868103
5 6 0 2.245016 -2.023551 -2.305195
6 6 0 1.738803 -1.462258 -0.944765
7 8 0 3.263773 -1.608595 -2.840640
8 7 0 2.236287 -2.377894 0.103475
9 6 0 3.661690 -2.722949 0.121283
10 6 0 2.204056 -0.023434 -0.684147
11 6 0 2.159810 0.944449 -1.705127
12 6 0 2.488043 2.268564 -1.427057
13 6 0 2.867846 2.670019 -0.139065
14 6 0 2.905396 1.710003 0.877227
15 6 0 2.571104 0.374385 0.601006
16 1 0 -0.111848 -1.239760 0.134966
17 1 0 -0.179283 -0.654859 -1.524058
18 1 0 -1.560118 -2.662552 -1.336267
19 1 0 -0.237263 -3.612392 -0.691602
20 1 0 -0.362782 -2.349498 -3.484377
21 1 0 -0.466077 -4.070058 -3.126809
22 1 0 1.867541 -3.384088 -3.892471
23 1 0 1.847377 -4.109353 -2.288438
24 1 0 1.670319 -3.218562 0.137860
25 1 0 3.853860 -3.326506 1.012862
26 1 0 4.010120 -3.287116 -0.757521
27 1 0 4.261866 -1.812743 0.192258
28 1 0 1.876660 0.666806 -2.714452
29 1 0 2.454836 3.008569 -2.221818
30 1 0 3.123079 3.705788 0.048810
31 8 0 3.252347 1.971927 2.177373
32 1 0 2.595043 -0.348618 1.408371
33 6 0 3.598629 3.310646 2.531035
34 1 0 2.761278 3.996829 2.358006
35 1 0 4.476432 3.655055 1.971855
36 1 0 3.833345 3.285587 3.595498
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.535148 0.000000
3 C 2.524288 1.531604 0.000000
4 C 2.960974 2.528335 1.538045 0.000000
5 C 2.558442 2.970388 2.564590 1.522471 0.000000
6 C 1.557254 2.608085 3.044982 2.625313 1.556302
7 O 3.647089 4.181266 3.616676 2.388567 1.223420
8 N 2.455140 3.108676 3.744954 3.175789 2.434610
9 C 3.833046 4.394031 4.710268 3.715921 2.895500
10 C 2.497963 3.902345 4.360989 3.944536 2.574868
11 C 3.228671 4.572561 4.744491 4.385993 3.029252
12 C 4.429281 5.852532 6.104763 5.771813 4.387761
13 C 4.996762 6.509407 6.998854 6.644434 5.206692
14 C 4.549753 6.051182 6.739039 6.357285 4.950086
15 C 3.370995 4.805660 5.520945 5.116514 3.781856
16 H 1.096020 2.183871 3.484288 3.955433 3.481885
17 H 1.096008 2.151066 2.784094 3.366545 2.891491
18 H 2.154260 1.096061 2.171147 3.482680 3.978214
19 H 2.187029 1.098871 2.166112 2.819408 3.360031
20 H 2.787532 2.160092 1.098139 2.165437 2.880507
21 H 3.483773 2.178897 1.095497 2.165133 3.494748
22 H 3.933447 3.491887 2.198080 1.093620 2.124380
23 H 3.413629 2.825442 2.166503 1.100474 2.123433
24 H 2.513323 2.655576 3.382117 3.010032 2.779721
25 H 4.532322 4.968153 5.431517 4.532297 3.910956
26 H 4.236923 4.551094 4.515034 3.268664 2.665986
27 H 4.235060 5.077245 5.380385 4.351492 3.217048
28 H 3.282350 4.381963 4.242454 3.921627 2.746125
29 H 5.199445 6.542061 6.640848 6.346997 5.037183
30 H 6.031850 7.550079 8.039812 7.698735 6.256011
31 O 5.544718 7.002577 7.835607 7.455791 6.088677
32 H 3.520269 4.799644 5.673871 5.271322 4.088826
33 C 6.805162 8.299743 9.103249 8.737251 7.326326
34 H 6.868348 8.383405 9.220071 9.009234 7.632624
35 H 7.278451 8.778643 9.428821 8.925833 7.451104
36 H 7.493648 8.943473 9.836877 9.469578 8.094932
6 7 8 9 10
6 C 0.000000
7 O 2.437476 0.000000
8 N 1.478068 3.211753 0.000000
9 C 2.534422 3.189531 1.466682 0.000000
10 C 1.534469 2.878575 2.482915 3.171875 0.000000
11 C 2.558835 3.004356 3.783497 4.363625 1.407535
12 C 3.835753 4.199087 4.898518 5.356305 2.426071
13 C 4.358853 5.075608 5.093046 5.457295 2.827087
14 C 3.839770 4.996405 4.213942 4.560098 2.436098
15 C 2.540745 4.031987 2.816856 3.318582 1.394490
16 H 2.154120 4.514984 2.609612 4.054580 2.741133
17 H 2.160214 3.807576 3.384182 4.662318 2.604698
18 H 3.532259 5.161771 4.070205 5.421750 4.643190
19 H 2.931212 4.570648 2.876557 4.080898 4.340589
20 H 3.413720 3.757025 4.430422 5.416329 4.454270
21 H 4.052584 4.477999 4.538823 5.422477 5.428754
22 H 3.521218 2.491624 4.137147 4.445930 4.658388
23 H 2.970583 2.926585 2.978330 3.319730 4.404056
24 H 2.064309 3.741998 1.014014 2.052185 3.342067
25 H 3.432374 4.260152 2.084081 1.093674 4.063493
26 H 2.919597 2.777382 2.171285 1.100901 3.730799
27 H 2.789536 3.199427 2.104816 1.092577 2.864314
28 H 2.771951 2.667856 4.164162 4.766358 2.169276
29 H 4.704451 4.728162 5.871008 6.308480 3.408866
30 H 5.441701 6.050734 6.148217 6.451668 3.910106
31 O 4.881822 6.164472 4.924873 5.141685 3.642619
32 H 2.740545 4.482057 2.439144 2.903753 2.153426
33 C 6.190375 7.291498 6.333128 6.497319 4.837181
34 H 6.461840 7.661540 6.782007 7.139264 5.072248
35 H 6.495243 7.234408 6.701162 6.690842 5.074379
36 H 6.895152 8.105633 6.842502 6.942776 5.649740
11 12 13 14 15
11 C 0.000000
12 C 1.392243 0.000000
13 C 2.435458 1.401548 0.000000
14 C 2.794732 2.407468 1.398532 0.000000
15 C 2.410889 2.776302 2.430164 1.404253 0.000000
16 H 3.649266 4.637638 4.923417 4.284369 3.165579
17 H 2.839354 3.958590 4.717839 4.568806 3.624896
18 H 5.194649 6.380576 7.033951 6.630204 5.481150
19 H 5.247665 6.523329 7.029628 6.376944 5.045012
20 H 4.514343 5.803987 6.842778 6.795891 5.719928
21 H 5.836244 7.196813 8.091371 7.797964 6.547835
22 H 4.858614 6.198046 7.193113 7.055277 5.900208
23 H 5.096939 6.467632 7.184779 6.708633 5.382989
24 H 4.578959 5.764216 6.015492 5.134475 3.732986
25 H 5.338382 6.254876 6.185262 5.126832 3.938487
26 H 4.714631 5.799187 6.097108 5.372524 4.162084
27 H 3.952318 4.735578 4.706190 3.836526 2.794509
28 H 1.084434 2.144016 3.409975 3.879011 3.400004
29 H 2.148162 1.086441 2.150128 3.390186 3.862743
30 H 3.410158 2.155705 1.083171 2.171824 3.421673
31 O 4.162109 3.696494 2.449706 1.370896 2.345456
32 H 3.399311 3.860147 3.403108 2.148570 1.084040
33 C 5.061043 4.240970 2.841458 2.403686 3.660936
34 H 5.117405 4.169922 2.829690 2.728195 4.030548
35 H 5.121945 4.174764 2.830872 2.729394 4.033894
36 H 6.031440 5.298134 3.906159 3.276057 4.362950
16 17 18 19 20
16 H 0.000000
17 H 1.760403 0.000000
18 H 2.507259 2.443932 0.000000
19 H 2.515616 3.073002 1.751494 0.000000
20 H 3.793960 2.597754 2.479111 3.067612 0.000000
21 H 4.333040 3.783470 2.526665 2.488382 1.760356
22 H 4.973567 4.153018 4.336316 3.837693 2.492239
23 H 4.236273 4.077396 3.822418 2.672561 3.067924
24 H 2.663040 3.571494 3.594151 2.117069 4.243745
25 H 4.566404 5.462591 5.938888 4.441195 6.241776
26 H 4.688156 5.006740 5.634942 4.260330 5.238047
27 H 4.411459 4.900024 6.078985 4.925658 5.932379
28 H 3.963375 2.718591 4.979504 5.183833 3.834837
29 H 5.494597 4.565759 7.004689 7.309314 6.184004
30 H 5.910213 5.691639 8.025367 8.086771 7.829504
31 O 5.079780 5.690051 7.548767 7.182827 7.987445
32 H 3.121371 4.048432 5.491146 4.804588 6.057329
33 C 6.341528 6.814809 8.789072 8.545636 9.160523
34 H 6.373274 6.734650 8.756110 8.728780 9.174369
35 H 6.955983 7.243787 9.343221 9.062490 9.446858
36 H 6.929545 7.605139 9.422956 9.084667 9.974281
21 22 23 24 25
21 H 0.000000
22 H 2.550013 0.000000
23 H 2.460991 1.760493 0.000000
24 H 3.993407 4.038547 2.590711 0.000000
25 H 6.029228 5.292549 3.941752 2.354810 0.000000
26 H 5.124730 3.798415 2.774390 2.506207 1.777702
27 H 6.202025 4.988680 4.154279 2.948797 1.769559
28 H 5.300598 4.218715 4.795210 4.824349 5.809366
29 H 7.710882 6.633405 7.144107 6.705274 7.249386
30 H 9.134023 8.208314 8.256305 7.075667 7.135586
31 O 8.858138 8.212648 7.674593 5.796861 5.458140
32 H 6.617207 6.151607 5.326212 3.271986 3.257125
33 C 10.149277 9.438091 9.019456 7.216385 6.813353
34 H 10.274905 9.713144 9.388016 7.627654 7.525582
35 H 10.492957 9.526079 9.238402 7.647511 7.074564
36 H 10.852647 10.218543 9.656600 7.677102 7.098605
26 27 28 29 30
26 H 0.000000
27 H 1.771787 0.000000
28 H 4.900482 4.504035 0.000000
29 H 6.648212 5.686666 2.461875 0.000000
30 H 7.094907 5.636630 4.292388 2.467471 0.000000
31 O 6.070037 4.391303 5.246504 4.589502 2.748411
32 H 3.915137 2.529999 4.306371 4.946577 4.308762
33 C 7.383385 5.670880 6.121291 4.897870 2.558071
34 H 8.020097 6.379135 6.132001 4.695247 2.355417
35 H 7.474000 5.754114 6.135954 4.700180 2.352072
36 H 7.885457 6.144806 7.106483 5.984830 3.641434
31 32 33 34 35
31 O 0.000000
32 H 2.531470 0.000000
33 C 1.427290 3.956990 0.000000
34 H 2.091412 4.451106 1.096332 0.000000
35 H 2.091302 4.459433 1.096285 1.790999 0.000000
36 H 2.018499 4.418638 1.090321 1.785100 1.785017
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.531184 -0.180993 1.568424
2 6 0 3.026443 0.041468 1.835618
3 6 0 3.879440 -0.686569 0.792464
4 6 0 3.513716 -0.231005 -0.630311
5 6 0 2.024907 -0.310633 -0.938577
6 6 0 1.048586 0.230134 0.146062
7 8 0 1.637832 -0.659004 -2.045630
8 7 0 1.092472 1.704984 0.059009
9 6 0 0.904182 2.341060 -1.249085
10 6 0 -0.384592 -0.288771 -0.030952
11 6 0 -0.629017 -1.640969 -0.335865
12 6 0 -1.935340 -2.119144 -0.392521
13 6 0 -3.030206 -1.278028 -0.151421
14 6 0 -2.787570 0.064030 0.158254
15 6 0 -1.471031 0.548620 0.220101
16 1 0 0.915512 0.365778 2.291784
17 1 0 1.308204 -1.245732 1.702000
18 1 0 3.262812 -0.322455 2.842116
19 1 0 3.274494 1.111975 1.837126
20 1 0 3.716471 -1.768971 0.880540
21 1 0 4.946743 -0.512935 0.968047
22 1 0 4.038756 -0.808388 -1.396447
23 1 0 3.814336 0.819148 -0.763913
24 1 0 1.929400 2.061947 0.506617
25 1 0 0.874974 3.423999 -1.099039
26 1 0 1.689486 2.117289 -1.987466
27 1 0 -0.052709 2.032113 -1.676445
28 1 0 0.194737 -2.317714 -0.534467
29 1 0 -2.115250 -3.163431 -0.632214
30 1 0 -4.036569 -1.674776 -0.206946
31 8 0 -3.766317 0.987172 0.421352
32 1 0 -1.308157 1.589589 0.475047
33 6 0 -5.128366 0.562416 0.381849
34 1 0 -5.322760 -0.219339 1.125497
35 1 0 -5.401857 0.196568 -0.614745
36 1 0 -5.722069 1.445417 0.619810
---------------------------------------------------------------------
Force inversion solution in PCM.
------------------------------------------------------------------------------
=================================
Model : C-PCM.
Solution method : Matrix inversion.
2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
Cavity 2nd derivative terms included.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 17395392.
NFock= 1 Conv=0.69D-08 -V/T= 2.0097
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 417
NBasis= 418 NAE= 63 NBE= 63 NFC= 0 NFV= 0
NROrb= 417 NOA= 63 NOB= 63 NVA= 354 NVB= 354
**** Warning!!: The largest alpha MO coefficient is 0.22488282D+03
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906)

Differentiating once with respect to magnetic field using GIAOs.
Electric field/nuclear overlap derivatives assumed to be zero.
FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0
NUNeed= 3.
3 vectors produced by pass 0 Test12= 7.43D-13 3.33D-08 XBig12= 4.69D+02
4.21D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 7.43D-13 3.33D-08 XBig12= 8.79D-01
2.52D-01.
2.29D-02.
8.23D-04.
3.50D-05.
2.13D-06.
1.19D-07.
InvSVY: IOpt=1 It= 1 EMax= 3.55D-15
Solved reduced A of dimension 21 with 3 vectors.
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
1 C Isotropic = 145.4703 Anisotropy = 36.5345
XX= 155.3212 YX= -4.8906 ZX= 8.5023
XY= 2.7630 YY= 133.0689 ZY= -1.1287
XZ= 25.9487 YZ= -10.4201 ZZ= 148.0207
Eigenvalues: 129.4271 137.1571 169.8266
XX= 170.3155 YX= -2.5152 ZX= -9.1154
XY= -4.4490 YY= 164.1550 ZY= -1.9034
XZ= -3.7095 YZ= 2.3351 ZZ= 167.9514
Eigenvalues: 160.9919 165.1081 176.3219
XX= 167.4387 YX= -6.7989 ZX= -2.9495
XY= -8.8807 YY= 154.2210 ZY= 3.1114
XZ= -11.9908 YZ= 1.5755 ZZ= 167.9525
Eigenvalues: 150.5038 161.6565 177.4518
XX= 168.2982 YX= -7.9529 ZX= 7.2689
XY= -4.7690 YY= 134.5831 ZY= 0.7906
XZ= 3.2429 YZ= -4.2182 ZZ= 147.3801
Eigenvalues: 133.3810 146.1367 170.7437
5 C Isotropic = -17.5854 Anisotropy = 187.4086
XX= -75.8380 YX= 7.6580 ZX= 2.9839
XY= 8.7406 YY= 86.4712 ZY= -66.2596
XZ= -3.2047 YZ= -52.1007 ZZ= -63.3894
Eigenvalues: -84.7215 -75.3884 107.3536
XX= 126.6264 YX= 0.3348 ZX= -5.2057
XY= -0.1672 YY= 126.2421 ZY= 1.8078
XZ= -11.8758 YZ= -5.4390 ZZ= 104.2014
Eigenvalues: 101.2045 126.2247 129.6408
7 O Isotropic = -247.4089 Anisotropy = 874.5058
XX= -352.2637 YX= -14.5732 ZX= -107.0370
XY= -30.1468 YY= 212.2239 ZY= -360.7681
XZ= -120.4320 YZ= -318.0639 ZZ= -602.1868
Eigenvalues: -757.4987 -320.3229 335.5950
8 N Isotropic = 212.2349 Anisotropy = 46.8708
XX= 196.9212 YX= 5.8877 ZX= 16.4685
XY= 4.3450 YY= 238.8241 ZY= 8.5787
XZ= 9.5173 YZ= 13.8096 ZZ= 200.9592
Eigenvalues: 185.5510 207.6716 243.4821
XX= 146.7598 YX= -8.8113 ZX= 2.8595
XY= -8.3147 YY= 158.4620 ZY= -19.6649
XZ= 2.1526 YZ= -18.6580 ZZ= 178.7786
Eigenvalues: 140.3480 152.3594 191.2931
XX= -25.2566 YX= -19.8466 ZX= 0.9877
XY= -19.1525 YY= 18.5308 ZY= -36.0392
XZ= 1.4159 YZ= -36.2563 ZZ= 155.8964
Eigenvalues: -33.4934 17.6544 165.0096
XX= 17.4381 YX= 39.2735 ZX= 13.0358
XY= 40.2613 YY= 36.2831 ZY= -35.2502
XZ= 10.6400 YZ= -38.9952 ZZ= 168.5862
Eigenvalues: -19.7166 63.7204 178.3036
XX= 55.1293 YX= -12.2038 ZX= 2.0718
XY= -11.2037 YY= -20.2485 ZY= -45.9221
XZ= 2.5099 YZ= -45.2258 ZZ= 166.7969
Eigenvalues: -32.1225 56.2960 177.5043
XX= 22.2559 YX= -31.7298 ZX= -1.2362
XY= -15.3779 YY= 66.2525 ZY= -27.5503
XZ= 5.8988 YZ= -25.8940 ZZ= 177.6880
Eigenvalues: 11.5617 70.5141 184.1207
XX= -14.0668 YX= 25.2898 ZX= 12.0696
XY= 28.9049 YY= 8.6562 ZY= -27.8856
XZ= 11.8655 YZ= -28.1445 ZZ= 112.1245
Eigenvalues: -36.5868 23.8841 119.4166
XX= 64.2057 YX= -10.2583 ZX= 1.1683
XY= -13.0592 YY= 12.3189 ZY= -39.4048
XZ= -9.0014 YZ= -38.1544 ZZ= 163.7283
Eigenvalues: 0.6040 66.5555 173.0934
16 H Isotropic = 29.6493 Anisotropy = 5.1691
XX= 32.1519 YX= -1.6476 ZX= -2.3320
XY= -1.4994 YY= 25.1925 ZY= -0.0517
XZ= 0.7669 YZ= 1.6597 ZZ= 31.6034
Eigenvalues: 24.7956 31.0568 33.0953
XX= 30.3955 YX= 2.4802 ZX= 1.2383
XY= 1.6322 YY= 30.8863 ZY= -3.1687
XZ= 3.7986 YZ= -2.9661 ZZ= 27.6048
Eigenvalues: 24.1128 31.8467 32.9271
XX= 28.7508 YX= -0.9398 ZX= 2.1638
XY= -1.1961 YY= 25.6152 ZY= -1.6580
XZ= 3.3064 YZ= -1.3049 ZZ= 35.5996
Eigenvalues: 25.2392 27.8945 36.8320
XX= 30.0165 YX= 1.7949 ZX= 1.8474
XY= 1.1318 YY= 32.5492 ZY= 1.8099
XZ= 2.5518 YZ= 2.7790 ZZ= 27.0711
Eigenvalues: 25.5971 29.5683 34.4714
XX= 27.2240 YX= -2.9329 ZX= -0.0335
XY= -2.6263 YY= 34.2288 ZY= -1.1387
XZ= 0.3049 YZ= -0.8010 ZZ= 27.6713
Eigenvalues: 26.2278 27.5778 35.3185
XX= 36.5581 YX= -0.8676 ZX= 1.6601
XY= -1.8334 YY= 24.9129 ZY= -0.0289
XZ= 0.6083 YZ= 0.3245 ZZ= 27.5949
Eigenvalues: 24.7308 27.4892 36.8460
XX= 29.0876 YX= -2.7082 ZX= -2.9697
XY= -1.8769 YY= 26.8465 ZY= 1.8446
XZ= -0.6975 YZ= 1.9282 ZZ= 32.1294
Eigenvalues: 25.3436 28.6875 34.0323
XX= 30.2043 YX= 0.9982 ZX= -1.3400
XY= 1.4636 YY= 29.5240 ZY= -0.7342
XZ= -2.1326 YZ= -2.9094 ZZ= 27.2574
Eigenvalues: 25.9961 28.6285 32.3612
XX= 30.8184 YX= 3.8443 ZX= 6.2919
XY= 3.6197 YY= 31.5986 ZY= -0.6666
XZ= 8.1940 YZ= -1.3102 ZZ= 27.7253
Eigenvalues: 20.9269 31.5788 37.6365
XX= 24.9597 YX= -1.4783 ZX= -0.1133
XY= -0.9298 YY= 35.5351 ZY= -1.8643
XZ= -0.1673 YZ= -4.6112 ZZ= 27.0644
Eigenvalues: 24.6546 26.1716 36.7331
XX= 28.5461 YX= -0.8435 ZX= -2.5770
XY= -0.6078 YY= 27.9612 ZY= -2.9616
XZ= -5.1360 YZ= -3.3657 ZZ= 33.0794
Eigenvalues: 24.6164 28.9332 36.0372
XX= 31.5352 YX= 0.4064 ZX= 2.4872
XY= -0.4336 YY= 27.2729 ZY= -2.7146
XZ= 2.5285 YZ= -4.9622 ZZ= 29.7331
Eigenvalues: 24.1595 30.1660 34.2156
XX= 26.1553 YX= 4.4020 ZX= 0.5911
XY= 4.4698 YY= 27.0075 ZY= 1.1182
XZ= 0.2060 YZ= 1.3885 ZZ= 21.2593
Eigenvalues: 20.8780 22.3619 31.1823
XX= 27.5172 YX= -0.1213 ZX= -0.2227
XY= 0.2223 YY= 24.2435 ZY= 0.9739
XZ= -0.3775 YZ= 0.8295 ZZ= 20.7075
Eigenvalues: 20.4778 24.4600 27.5305
XX= 25.4574 YX= -1.8191 ZX= -0.5945
XY= -1.2668 YY= 27.9369 ZY= 1.9062
XZ= -0.3159 YZ= 1.9613 ZZ= 21.0195
Eigenvalues: 20.5151 24.7563 29.1424
31 O Isotropic = 236.2046 Anisotropy = 65.3208
XX= 182.2438 YX= -34.1023 ZX= -3.6474
XY= -73.8700 YY= 247.4556 ZY= -4.7811
XZ= -10.8404 YZ= -4.9377 ZZ= 278.9142
Eigenvalues: 151.1889 277.6730 279.7518
XX= 32.2403 YX= -0.6811 ZX= -1.4651
XY= -0.3696 YY= 20.8034 ZY= 0.5236
XZ= -0.9533 YZ= -0.4256 ZZ= 19.2460
Eigenvalues: 19.1344 20.7794 32.3759
XX= 182.3969 YX= 19.0703 ZX= 1.6000
XY= 14.8851 YY= 114.3120 ZY= -1.3452
XZ= 0.9768 YZ= -1.4217 ZZ= 117.1201
Eigenvalues: 109.9373 117.4833 186.4083
XX= 30.4497 YX= 3.5285 ZX= -3.3765
XY= 1.5978 YY= 26.8630 ZY= -1.6096
XZ= -3.4264 YZ= -1.1659 ZZ= 26.3069
Eigenvalues: 24.3943 25.6071 33.6182
XX= 31.0902 YX= 1.8017 ZX= 4.3082
XY= 0.1111 YY= 25.6186 ZY= 1.4181
XZ= 3.3992 YZ= 0.8139 ZZ= 26.8993
Eigenvalues: 24.3897 25.5942 33.6242
XX= 32.3177 YX= -3.4253 ZX= -1.2446
XY= -1.3019 YY= 26.9559 ZY= 1.0122
XZ= -0.7475 YZ= 1.1026 ZZ= 23.4249
Eigenvalues: 23.1182 26.1973 33.3830
End of Minotr F.D. properties file 721 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 37 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F
DoCFld=F IF1Alg=4.
End of G2Drv F.D. properties file 721 does not exist.
IDoAtm=111111111111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=5
NUNeed= 111.
5.66D+00.
AX will form 108 AO Fock derivatives at one time.
1.21D+00.
4.85D-02.
3.18D-03.
9.78D-05.
3.04D-06.
1.12D-07.
7.74D-09.
2.53D-09.
1.09D-09.
InvSVY: IOpt=1 It= 1 EMax= 8.88D-15
Solved reduced A of dimension 648 with 111 vectors.
Isotropic polarizability for W= 0.000000 222.08 Bohr**3.
Dipole-magnetic dipole polarizability for W= 0.000000:
1 2 3
1 -0.309483D+01 0.276189D+02 -0.316006D+01
2 0.378935D+01 -0.766754D+01 0.720291D+02
3 -0.500783D+02 0.345327D+02 0.136127D+02
DQ contribution to OR G for W= 0.000000:
1 2 3
1 0.197683D+01 0.454502D+02 0.648244D+01
2 -0.903014D+01 -0.242685D+02 0.460891D+02
3 -0.122709D+03 0.141673D+03 0.222916D+02
Optical Rotation G' tensor for W= 0.000000:
1 2 3
1 0.346678D+01 -0.329954D+01 -0.121872D+01
2 -0.329954D+01 -0.808186D+00 -0.317020D+01
3 -0.121872D+01 -0.317020D+01 0.191717D+00
OR G Eigenvalues: -4.8567 2.3931 5.3140 Iso= -0.9501
Eigenvectors:
(1) 0.375357 0.741446 0.556206
(2) -0.376584 -0.426329 0.822452
(3) 0.846931 -0.518172 0.119191
w= 0.000000 a.u., Optical Rotation Beta= -0.9501 au.
Molar Mass = 233.3096 grams/mole, [Alpha]D (static) = -157.40 deg.
AAT (total):
0.0430 0.0277 0.0622
0.0038 -0.0093 0.1314
0.0705 -0.1953 -0.0561
-0.0197 -0.0941 0.1399
0.0141 -0.0137 0.2182
-0.0848 -0.0042 0.0162
0.0068 0.0043 0.0894
-0.0283 0.0822 0.2262
0.0887 -0.1901 -0.0583
-0.0350 0.3869 -0.0123
-0.2759 -0.2799 -0.9870
-0.0240 0.3393 0.3294
-0.0594 -0.9787 0.1026
0.6770 -0.6612 0.3134
-0.2671 -1.3495 0.6804
0.0455 -0.1078 0.2229
0.4200 0.4068 0.9791
-0.3130 0.0939 -0.4895
-0.0036 1.3003 -0.3565
-1.4373 0.4565 -0.2306
0.5028 1.2225 -0.4368
0.0091 -0.4592 0.5275
0.4275 0.1460 -0.3012
-0.5753 0.5784 0.0294
-0.0290 0.0401 -0.2454
-0.2286 0.0491 0.1715
0.5231 -0.1317 -0.0049
-0.0351 0.1734 -0.1719
0.0426 -0.2489 0.6545
-0.1817 0.2394 0.2446
0.0441 -0.0150 -0.0358
-0.1026 -0.1010 0.0576
0.5897 0.3720 0.0411
0.0374 -0.1926 0.7597
-0.1840 0.1286 -0.2674
0.7208 -0.2270 -0.2177
0.0241 -0.0452 0.0070
-0.0802 0.0962 0.5436
0.3756 -0.9446 -0.1159
0.0185 -0.0055 0.1338
-0.0669 0.3960 -1.7867
-0.0385 0.1897 -0.3930
-0.0358 0.0647 -0.3682
0.1531 0.0700 -0.1213
-0.6483 -0.0869 -0.0330
-0.0624 -0.0745 -0.0642
-0.0930 0.1387 -0.0042
0.1086 0.1248 -0.0709
0.0084 0.0424 0.1626
0.1337 -0.0690 -0.1419
-0.1200 -0.0526 0.0418
-0.0322 0.1491 0.0921
-0.0772 -0.0868 0.0610
-0.1345 0.2420 0.0802
0.0553 -0.0686 -0.2065
0.2588 -0.0059 -0.3552
0.0997 -0.0822 0.0323
0.0321 -0.0108 0.0197
0.0734 -0.0667 -0.4440
-0.1070 0.0613 0.0202
0.0186 0.0008 -0.1369
-0.0248 -0.0002 0.1712
0.0506 -0.0406 0.0234
0.0254 -0.1198 0.1997
0.0541 0.0762 0.0984
-0.0994 0.0805 -0.0881
-0.0593 -0.0450 -0.3783
-0.0587 -0.0522 -0.1771
0.1742 -0.1741 -0.0375
-0.0829 0.0951 -0.2892
-0.0552 -0.0667 0.3597
0.3341 -0.3296 0.0654
0.0177 -0.0102 -0.2168
-0.1675 -0.0331 -0.0953
0.0374 -0.0393 0.0047
0.2517 0.0518 0.1750
0.0513 -0.0675 0.0230
-0.2266 -0.0826 -0.0788
-0.1434 0.0804 0.1617
0.0481 0.0627 -0.0239
-0.0348 0.1113 0.0950
0.0106 -0.0045 0.0079
0.0255 -0.0827 0.1343
-0.0746 0.1286 0.0802
0.0061 -0.0395 0.1884
0.0176 -0.0500 0.0647
-0.0536 0.1301 0.0441
0.0012 -0.0158 0.0999
0.0136 0.0175 -0.2744
-0.1084 0.2053 -0.0199
-0.0261 -0.0578 0.0438
0.2510 -0.1893 1.5627
-0.7574 -0.7877 0.2315
-0.0159 0.0805 -0.2630
0.0133 -0.0498 0.0414
-0.0408 0.1377 0.0534
-0.0157 0.1451 -0.4521
-0.0795 -0.0212 -0.5973
0.2029 0.6779 0.0316
0.0347 -0.0184 0.0468
-0.0732 0.2969 0.1083
-0.0838 -0.1681 -0.3551
-0.0333 -0.0395 0.0738
0.0935 -0.1390 -0.1490
-0.0109 -0.4171 0.1949
-0.0011 0.0521 -0.1640
-0.0258 -0.1096 0.1656
0.1451 0.2721 0.1116
**********************************************************************
**********************************************************************
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) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
1 2 3 4 5 6
1 C 9.685415 -1.136959 -0.253791 0.510297 -1.305046 -1.471004
2 C -1.136959 6.300053 0.157661 -0.262478 0.706117 -0.215867
3 C -0.253791 0.157661 5.505072 0.060962 -0.405617 0.627768
4 C 0.510297 -0.262478 0.060962 6.898710 -0.418220 -1.141262
5 C -1.305046 0.706117 -0.405617 -0.418220 9.911662 -3.257210
6 C -1.471004 -0.215867 0.627768 -1.141262 -3.257210 14.169381
7 O 0.017293 -0.013494 0.022810 -0.149261 0.599306 -0.041737
8 N 0.093362 0.191941 -0.197641 0.301670 0.400426 -1.593510
9 C -0.111940 0.040312 -0.017021 0.036984 -0.008792 -0.371760
10 C -0.830838 -0.104013 0.020171 -0.296012 0.163890 0.359137
11 C 0.772212 -0.490133 0.329439 -0.527247 -1.852583 4.715469
12 C 0.056747 -0.002734 0.020946 0.003306 -0.678251 0.892553
13 C -0.011739 -0.008910 -0.002203 0.016770 0.180525 -0.346178
14 C 0.091655 0.086629 -0.037811 0.092630 -0.434795 0.361979
15 C -0.135966 0.376501 -0.291783 0.525135 2.343120 -7.029279
16 H 0.434592 -0.007191 0.011058 0.005782 -0.009208 -0.123502
17 H 0.392465 -0.017264 -0.008597 -0.024703 0.038542 -0.052310
18 H -0.122327 0.452249 -0.057041 0.030844 0.023238 0.005624
19 H -0.100277 0.407120 -0.033193 -0.035283 0.022091 0.040700
20 H 0.001761 -0.055385 0.429959 -0.093961 0.056338 -0.036115
21 H 0.045779 -0.039336 0.381104 -0.042322 0.029883 -0.047833
22 H 0.001151 0.027596 -0.031696 0.404462 -0.082016 0.013370
23 H -0.013737 0.006396 -0.032780 0.385875 -0.031647 -0.023080
24 H -0.030573 -0.048309 0.026471 -0.028845 -0.032969 0.198888
25 H 0.002379 0.001690 -0.000821 -0.003322 0.000000 -0.043576
26 H 0.013462 -0.001297 0.004513 0.005385 -0.072976 0.107337
27 H -0.014132 -0.003563 0.000941 -0.007763 -0.000843 -0.027941
28 H -0.006266 -0.002908 0.004805 0.002336 -0.009420 0.002861
29 H -0.002648 0.000073 0.000008 0.000016 0.001214 -0.001920
30 H 0.000060 -0.000060 -0.000001 -0.000006 0.000150 -0.001096
31 O -0.005013 0.001172 -0.000093 0.000211 -0.000683 0.022292
32 H -0.029475 0.004052 0.000002 -0.000353 0.013340 0.012996
33 C -0.002150 0.000642 -0.000038 -0.000308 -0.006245 0.019424
34 H -0.000033 -0.000015 0.000001 0.000003 -0.000065 0.000251
35 H 0.000035 0.000007 0.000000 -0.000003 0.000065 0.000682
36 H -0.000017 0.000000 0.000000 0.000000 -0.000001 -0.000500
7 8 9 10 11 12
1 C 0.017293 0.093362 -0.111940 -0.830838 0.772212 0.056747
2 C -0.013494 0.191941 0.040312 -0.104013 -0.490133 -0.002734
3 C 0.022810 -0.197641 -0.017021 0.020171 0.329439 0.020946
4 C -0.149261 0.301670 0.036984 -0.296012 -0.527247 0.003306
5 C 0.599306 0.400426 -0.008792 0.163890 -1.852583 -0.678251
6 C -0.041737 -1.593510 -0.371760 0.359137 4.715469 0.892553
7 O 8.133998 -0.068910 -0.031783 -0.065200 0.198799 -0.047683
8 N -0.068910 8.118411 0.238766 -0.767125 -1.656955 -0.124791
9 C -0.031783 0.238766 5.223704 -0.284750 -0.308102 -0.006636
10 C -0.065200 -0.767125 -0.284750 25.422896 -3.993560 -0.950542
11 C 0.198799 -1.656955 -0.308102 -3.993560 32.718238 -1.022092
12 C -0.047683 -0.124791 -0.006636 -0.950542 -1.022092 9.318441
13 C 0.022154 0.035681 0.028492 -2.467954 0.439441 -0.640170
14 C -0.036996 0.226317 0.081319 -5.289590 -4.101218 0.695142
15 C -0.116424 2.138404 0.464337 -4.923204 -19.000086 -1.448253
16 H -0.000230 0.029565 0.000846 -0.051180 -0.085983 0.011662
17 H -0.002396 0.001595 -0.002689 0.027987 -0.043824 -0.024355
18 H 0.000026 0.001646 -0.000223 -0.000234 -0.001380 0.000525
19 H -0.000722 -0.014670 0.001322 0.019042 -0.007481 -0.000536
20 H -0.000791 0.003922 0.000509 0.035582 -0.037713 -0.005546
21 H -0.000691 0.001567 0.000230 0.005743 -0.004389 -0.000177
22 H -0.002874 -0.002251 0.001181 -0.003111 0.007462 0.002186
23 H -0.001302 0.020092 0.003880 -0.006418 -0.024528 -0.000775
24 H -0.001013 0.192043 -0.050836 0.095253 0.030389 0.000602
25 H 0.000453 -0.027115 0.423203 -0.065393 -0.012907 -0.000697
26 H 0.002339 -0.116971 0.414157 0.037746 0.029855 0.001444
27 H -0.002777 -0.066142 0.431723 0.038651 -0.018405 -0.000309
28 H -0.002878 -0.002135 -0.001282 0.077507 0.212843 0.025244
29 H -0.000042 0.000136 0.000109 0.068189 -0.025730 0.306215
30 H -0.000003 -0.000009 -0.000012 0.015615 0.015601 0.076518
31 O 0.000086 -0.001231 0.001120 -0.049302 -0.023715 0.006286
32 H 0.000210 0.011827 0.010316 -0.115587 -0.029331 -0.014463
33 C -0.000352 -0.001086 -0.001947 -0.043667 -0.032918 0.076748
34 H 0.000000 -0.000011 0.000055 -0.002536 0.001283 0.033090
35 H -0.000001 0.000008 -0.000093 -0.012424 -0.001498 0.037185
36 H 0.000000 0.000003 0.000001 0.010786 0.001166 -0.021584
13 14 15 16 17 18
1 C -0.011739 0.091655 -0.135966 0.434592 0.392465 -0.122327
2 C -0.008910 0.086629 0.376501 -0.007191 -0.017264 0.452249
3 C -0.002203 -0.037811 -0.291783 0.011058 -0.008597 -0.057041
4 C 0.016770 0.092630 0.525135 0.005782 -0.024703 0.030844
5 C 0.180525 -0.434795 2.343120 -0.009208 0.038542 0.023238
6 C -0.346178 0.361979 -7.029279 -0.123502 -0.052310 0.005624
7 O 0.022154 -0.036996 -0.116424 -0.000230 -0.002396 0.000026
8 N 0.035681 0.226317 2.138404 0.029565 0.001595 0.001646
9 C 0.028492 0.081319 0.464337 0.000846 -0.002689 -0.000223
10 C -2.467954 -5.289590 -4.923204 -0.051180 0.027987 -0.000234
11 C 0.439441 -4.101218 -19.000086 -0.085983 -0.043824 -0.001380
12 C -0.640170 0.695142 -1.448253 0.011662 -0.024355 0.000525
13 C 9.223945 0.363788 -1.575731 -0.000831 -0.001578 -0.000152
14 C 0.363788 14.504360 -1.026191 0.011650 0.005642 0.001310
15 C -1.575731 -1.026191 36.075006 0.096342 0.024731 -0.002888
16 H -0.000831 0.011650 0.096342 0.554344 -0.028709 -0.002727
17 H -0.001578 0.005642 0.024731 -0.028709 0.546558 -0.005571
18 H -0.000152 0.001310 -0.002888 -0.002727 -0.005571 0.562335
19 H -0.000029 -0.001377 0.003076 -0.003947 0.004870 -0.029586
20 H -0.000005 -0.000301 0.013918 0.000068 0.003063 -0.004068
21 H -0.000021 -0.000102 0.000699 -0.000154 0.000046 -0.002480
22 H -0.000134 0.000133 -0.005469 0.000008 -0.000025 -0.000131
23 H -0.000049 0.001195 0.023048 0.000013 0.000064 -0.000003
24 H -0.000770 -0.010779 -0.075445 -0.001349 0.000134 -0.000236
25 H 0.001564 0.018603 0.067120 -0.000002 0.000002 0.000000
26 H -0.002184 -0.002670 -0.091682 0.000008 0.000005 -0.000001
27 H 0.003321 -0.042486 0.071512 -0.000012 -0.000003 0.000000
28 H -0.004977 -0.002030 0.008272 0.000028 -0.000155 0.000001
29 H -0.068385 -0.011598 0.048441 0.000000 0.000003 0.000000
30 H 0.213285 -0.037996 0.050617 0.000000 0.000000 0.000000
31 O 0.136519 0.486606 -0.599915 0.000002 0.000006 0.000000
32 H 0.037265 0.003044 0.396712 0.000040 0.000000 0.000000
33 C -0.105166 0.044789 -0.127521 -0.000079 0.000031 0.000002
34 H 0.084965 -0.063502 -0.059887 0.000000 0.000000 0.000000
35 H 0.055602 -0.093568 -0.006412 0.000000 0.000000 0.000000
36 H -0.078433 0.070974 0.030928 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.100277 0.001761 0.045779 0.001151 -0.013737 -0.030573
2 C 0.407120 -0.055385 -0.039336 0.027596 0.006396 -0.048309
3 C -0.033193 0.429959 0.381104 -0.031696 -0.032780 0.026471
4 C -0.035283 -0.093961 -0.042322 0.404462 0.385875 -0.028845
5 C 0.022091 0.056338 0.029883 -0.082016 -0.031647 -0.032969
6 C 0.040700 -0.036115 -0.047833 0.013370 -0.023080 0.198888
7 O -0.000722 -0.000791 -0.000691 -0.002874 -0.001302 -0.001013
8 N -0.014670 0.003922 0.001567 -0.002251 0.020092 0.192043
9 C 0.001322 0.000509 0.000230 0.001181 0.003880 -0.050836
10 C 0.019042 0.035582 0.005743 -0.003111 -0.006418 0.095253
11 C -0.007481 -0.037713 -0.004389 0.007462 -0.024528 0.030389
12 C -0.000536 -0.005546 -0.000177 0.002186 -0.000775 0.000602
13 C -0.000029 -0.000005 -0.000021 -0.000134 -0.000049 -0.000770
14 C -0.001377 -0.000301 -0.000102 0.000133 0.001195 -0.010779
15 C 0.003076 0.013918 0.000699 -0.005469 0.023048 -0.075445
16 H -0.003947 0.000068 -0.000154 0.000008 0.000013 -0.001349
17 H 0.004870 0.003063 0.000046 -0.000025 0.000064 0.000134
18 H -0.029586 -0.004068 -0.002480 -0.000131 -0.000003 -0.000236
19 H 0.582132 0.005029 -0.003989 -0.000002 0.002795 0.005390
20 H 0.005029 0.561130 -0.030684 -0.003982 0.004730 -0.000008
21 H -0.003989 -0.030684 0.567117 -0.001509 -0.005836 0.000001
22 H -0.000002 -0.003982 -0.001509 0.531406 -0.022786 0.000026
23 H 0.002795 0.004730 -0.005836 -0.022786 0.534664 -0.001684
24 H 0.005390 -0.000008 0.000001 0.000026 -0.001684 0.435785
25 H 0.000008 0.000000 0.000000 0.000001 -0.000113 -0.004891
26 H 0.000038 0.000001 0.000001 -0.000001 0.002127 -0.002235
27 H -0.000004 0.000000 0.000000 0.000001 -0.000017 0.005277
28 H -0.000001 0.000004 0.000000 0.000002 0.000000 0.000002
29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007
32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000083
33 C 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000018
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.002379 0.013462 -0.014132 -0.006266 -0.002648 0.000060
2 C 0.001690 -0.001297 -0.003563 -0.002908 0.000073 -0.000060
3 C -0.000821 0.004513 0.000941 0.004805 0.000008 -0.000001
4 C -0.003322 0.005385 -0.007763 0.002336 0.000016 -0.000006
5 C 0.000000 -0.072976 -0.000843 -0.009420 0.001214 0.000150
6 C -0.043576 0.107337 -0.027941 0.002861 -0.001920 -0.001096
7 O 0.000453 0.002339 -0.002777 -0.002878 -0.000042 -0.000003
8 N -0.027115 -0.116971 -0.066142 -0.002135 0.000136 -0.000009
9 C 0.423203 0.414157 0.431723 -0.001282 0.000109 -0.000012
10 C -0.065393 0.037746 0.038651 0.077507 0.068189 0.015615
11 C -0.012907 0.029855 -0.018405 0.212843 -0.025730 0.015601
12 C -0.000697 0.001444 -0.000309 0.025244 0.306215 0.076518
13 C 0.001564 -0.002184 0.003321 -0.004977 -0.068385 0.213285
14 C 0.018603 -0.002670 -0.042486 -0.002030 -0.011598 -0.037996
15 C 0.067120 -0.091682 0.071512 0.008272 0.048441 0.050617
16 H -0.000002 0.000008 -0.000012 0.000028 0.000000 0.000000
17 H 0.000002 0.000005 -0.000003 -0.000155 0.000003 0.000000
18 H 0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000
19 H 0.000008 0.000038 -0.000004 -0.000001 0.000000 0.000000
20 H 0.000000 0.000001 0.000000 0.000004 0.000000 0.000000
21 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000
22 H 0.000001 -0.000001 0.000001 0.000002 0.000000 0.000000
23 H -0.000113 0.002127 -0.000017 0.000000 0.000000 0.000000
24 H -0.004891 -0.002235 0.005277 0.000002 0.000000 0.000000
25 H 0.559979 -0.035044 -0.022556 0.000000 0.000000 0.000000
26 H -0.035044 0.609401 -0.038115 0.000001 0.000000 0.000000
27 H -0.022556 -0.038115 0.530611 0.000000 0.000000 0.000000
28 H 0.000000 0.000001 0.000000 0.577688 -0.005719 -0.000145
29 H 0.000000 0.000000 0.000000 -0.005719 0.559890 -0.005384
30 H 0.000000 0.000000 0.000000 -0.000145 -0.005384 0.564047
31 O 0.000037 -0.000018 0.000128 0.000084 -0.000779 -0.014814
32 H 0.000063 0.000104 0.000227 -0.000142 0.000015 -0.000134
33 C -0.000073 0.000042 0.000021 0.000280 0.000215 -0.010164
34 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.001090
35 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.001075
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000146
31 32 33 34 35 36
1 C -0.005013 -0.029475 -0.002150 -0.000033 0.000035 -0.000017
2 C 0.001172 0.004052 0.000642 -0.000015 0.000007 0.000000
3 C -0.000093 0.000002 -0.000038 0.000001 0.000000 0.000000
4 C 0.000211 -0.000353 -0.000308 0.000003 -0.000003 0.000000
5 C -0.000683 0.013340 -0.006245 -0.000065 0.000065 -0.000001
6 C 0.022292 0.012996 0.019424 0.000251 0.000682 -0.000500
7 O 0.000086 0.000210 -0.000352 0.000000 -0.000001 0.000000
8 N -0.001231 0.011827 -0.001086 -0.000011 0.000008 0.000003
9 C 0.001120 0.010316 -0.001947 0.000055 -0.000093 0.000001
10 C -0.049302 -0.115587 -0.043667 -0.002536 -0.012424 0.010786
11 C -0.023715 -0.029331 -0.032918 0.001283 -0.001498 0.001166
12 C 0.006286 -0.014463 0.076748 0.033090 0.037185 -0.021584
13 C 0.136519 0.037265 -0.105166 0.084965 0.055602 -0.078433
14 C 0.486606 0.003044 0.044789 -0.063502 -0.093568 0.070974
15 C -0.599915 0.396712 -0.127521 -0.059887 -0.006412 0.030928
16 H 0.000002 0.000040 -0.000079 0.000000 0.000000 0.000000
17 H 0.000006 0.000000 0.000031 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000
19 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
24 H -0.000007 0.000083 0.000018 0.000000 0.000000 0.000000
25 H 0.000037 0.000063 -0.000073 0.000000 0.000000 0.000000
26 H -0.000018 0.000104 0.000042 0.000000 0.000000 0.000000
27 H 0.000128 0.000227 0.000021 0.000000 0.000000 0.000000
28 H 0.000084 -0.000142 0.000280 0.000000 0.000000 0.000000
29 H -0.000779 0.000015 0.000215 0.000003 0.000003 0.000000
30 H -0.014814 -0.000134 -0.010164 -0.001090 -0.001075 0.000146
31 O 8.537268 -0.007182 0.040563 -0.042098 -0.038558 -0.065991
32 H -0.007182 0.555364 0.000257 0.000007 0.000004 -0.000016
33 C 0.040563 0.000257 5.034957 0.403819 0.415386 0.416874
34 H -0.042098 0.000007 0.403819 0.564362 -0.042117 -0.028117
35 H -0.038558 0.000004 0.415386 -0.042117 0.563050 -0.028492
36 H -0.065991 -0.000016 0.416874 -0.028117 -0.028492 0.537285
Mulliken charges:
1
1 C -0.534733
2 C -0.350296
3 C -0.233562
4 C -0.250028
5 C 0.116678
6 C 0.274970
7 O -0.409915
8 N -0.366831
9 C -0.204700
10 C -0.075554
11 C -0.170419
12 C -0.575247
13 C 0.472283
14 C 0.045243
15 C -0.241784
16 H 0.159097
17 H 0.166435
18 H 0.151245
19 H 0.137483
20 H 0.152546
21 H 0.147356
22 H 0.167004
23 H 0.179877
24 H 0.299585
25 H 0.141410
26 H 0.135228
27 H 0.162652
28 H 0.126097
29 H 0.137675
30 H 0.135946
31 O -0.382978
32 H 0.150755
33 C -0.122352
34 H 0.151631
35 H 0.152213
36 H 0.154991
1
1 C -0.209201
2 C -0.061568
3 C 0.066340
4 C 0.096853
5 C 0.116678
6 C 0.274970
7 O -0.409915
8 N -0.067246
9 C 0.234590
10 C -0.075554
11 C -0.044322
12 C -0.437572
13 C 0.608229
14 C 0.045243
15 C -0.091030
31 O -0.382978
33 C 0.336483
APT charges:
1
1 C 0.061597
2 C 0.113460
3 C 0.164287
4 C -0.059156
5 C 0.858985
6 C 0.298676
7 O -0.863234
8 N -0.699283
9 C 0.391655
10 C 0.132826
11 C -0.202231
12 C 0.098100
13 C -0.248790
14 C 0.786453
15 C -0.262985
16 H -0.027554
17 H -0.020706
18 H -0.062000
19 H -0.059994
20 H -0.045945
21 H -0.056191
22 H -0.028802
23 H -0.004723
24 H 0.165792
25 H -0.027734
26 H -0.082716
27 H 0.000789
28 H 0.049316
29 H 0.027586
30 H 0.064879
31 O -1.099487
32 H 0.106550
33 C 0.628788
34 H -0.045293
35 H -0.045270
36 H -0.007647
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.013338
2 C -0.008534
3 C 0.062151
4 C -0.092681
5 C 0.858985
6 C 0.298676
7 O -0.863234
8 N -0.533491
9 C 0.281995
10 C 0.132826
11 C -0.152915
12 C 0.125686
13 C -0.183910
14 C 0.786453
15 C -0.156435
31 O -1.099487
33 C 0.530577
X= 1.2254 Y= 0.3762 Z= 2.9742
Tot= 3.2387
XX= -76.0388 YY= -99.1990 ZZ= -112.7959
XY= 6.3428 XZ= 6.1043 YZ= -3.8844
XX= 19.9724 YY= -3.1877 ZZ= -16.7847
XY= 6.3428 XZ= 6.1043 YZ= -3.8844
XXX= -71.6578 YYY= 4.9719 ZZZ= 22.6076
XYY= 6.6785
XXY= 0.7614 XXZ= 12.4862 XZZ= -5.0209
YZZ= 11.9764
YYZ= -7.1604 XYZ= -5.8063
XXXX= -3754.0989 YYYY= -927.1401 ZZZZ= -780.1171
XXXY= -7.4681
XXXZ= -30.4983 YYYX= 19.1614 YYYZ= 7.5679
ZZZX= 27.3843
ZZZY= -18.4336 XXYY= -892.8075 XXZZ= -898.9094
YYZZ= -296.3684
XXYZ= 2.6004 YYXZ= 5.3836 ZZXY= -1.4819
N-N= 1.245478595228D+03 E-N=-4.233793054814D+03 KE= 7.430007319655D+02
Exact polarizability: 266.208 -3.764 217.339 0.153 13.009 182.703
Approx polarizability: 286.701 -5.222 272.112 0.207 24.532 214.342
D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -2.6894 0.0006 0.0007 0.0009 5.6102 9.0465
Low frequencies --- 32.8312 63.3286 74.2144
Diagonal vibrational polarizability:
48.4184012 41.5598547 71.5592454
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),
Dipole strengths (10**-40 esu**2-cm**2),
Rotational strengths (10**-44 esu**2-cm**2),
E-M angle = Angle between electric and magnetic dipole transition moments (deg),
and normal coordinates:
1 2 3
A A A
Frequencies -- 32.7941 63.3175 74.2022
Red. masses -- 4.2711 4.0277 3.0333
Frc consts -- 0.0027 0.0095 0.0098
IR Inten -- 0.9081 4.3471 7.2448
Dip. str. -- 110.4758 273.8943 389.5062
Rot. str. -- 7.8261 7.5351 6.3629
E-M angle -- 36.3845 72.7455 84.6075
Atom AN X Y Z X Y Z X Y Z
1 6 -0.08 0.06 -0.01 0.02 -0.10 -0.02 -0.04 -0.06 -0.03
2 6 -0.10 0.06 0.06 0.00 0.04 0.00 -0.05 -0.06 0.02
3 6 -0.05 0.00 0.14 0.10 0.22 -0.04 -0.01 0.03 -0.01
4 6 0.04 -0.06 0.10 0.01 0.20 -0.03 0.00 0.09 0.01
5 6 0.05 -0.03 0.02 0.01 -0.04 0.01 0.01 0.01 -0.01
6 6 0.00 0.01 -0.05 -0.01 -0.06 0.00 -0.01 0.00 -0.02
7 8 0.11 -0.02 -0.01 0.03 -0.24 0.07 0.03 -0.06 0.01
8 7 0.01 0.00 -0.11 -0.02 -0.06 0.04 0.01 0.00 0.03
9 6 -0.01 -0.05 -0.14 -0.03 -0.06 0.04 0.13 0.05 0.04
10 6 0.00 0.01 -0.09 -0.01 -0.05 0.00 -0.01 0.01 -0.06
11 6 -0.01 0.03 -0.18 -0.05 -0.03 -0.06 -0.01 -0.01 0.04
12 6 -0.02 0.04 -0.17 -0.07 0.02 -0.09 -0.01 -0.02 0.07
13 6 -0.01 0.02 -0.06 -0.05 0.04 -0.06 -0.01 -0.01 0.02
14 6 0.01 0.00 0.03 0.00 0.01 0.02 -0.01 0.02 -0.10
15 6 0.01 0.00 0.01 0.01 -0.03 0.05 -0.02 0.03 -0.14
16 1 -0.12 0.10 -0.07 -0.03 -0.21 0.02 -0.06 -0.10 -0.02
17 1 -0.10 0.07 0.02 0.13 -0.13 -0.08 -0.03 -0.07 -0.09
18 1 -0.15 0.11 0.09 0.04 0.00 -0.02 -0.07 -0.12 0.00
19 1 -0.09 0.06 0.02 -0.13 0.07 0.09 -0.07 -0.05 0.09
20 1 -0.07 0.01 0.19 0.27 0.19 -0.08 0.03 0.02 -0.07
21 1 -0.06 -0.01 0.19 0.07 0.38 -0.05 -0.02 0.06 0.02
22 1 0.06 -0.11 0.16 0.09 0.30 -0.04 0.05 0.15 -0.01
23 1 0.07 -0.07 0.07 -0.16 0.26 0.00 -0.05 0.11 0.07
24 1 0.01 0.02 -0.14 -0.03 -0.06 0.04 -0.03 -0.02 0.12
25 1 0.02 -0.04 -0.18 -0.04 -0.06 0.04 0.10 0.04 0.07
26 1 -0.03 -0.10 -0.14 -0.02 -0.04 0.04 0.20 0.08 0.11
27 1 -0.02 -0.05 -0.10 -0.02 -0.07 0.03 0.17 0.05 -0.07
28 1 -0.02 0.05 -0.25 -0.08 -0.05 -0.09 0.00 -0.02 0.10
29 1 -0.03 0.06 -0.25 -0.10 0.03 -0.14 0.00 -0.04 0.16
30 1 -0.01 0.03 -0.05 -0.06 0.07 -0.09 -0.01 -0.02 0.06
31 8 0.02 -0.02 0.15 0.03 0.04 0.06 -0.02 0.03 -0.16
32 1 0.02 -0.02 0.08 0.04 -0.05 0.09 -0.02 0.05 -0.20
33 6 0.02 -0.03 0.24 0.01 0.11 -0.02 0.00 -0.06 0.23
34 1 0.09 -0.09 0.19 -0.06 0.07 -0.09 0.23 0.04 0.40
35 1 -0.06 0.04 0.23 0.04 0.19 -0.06 -0.22 -0.23 0.35
36 1 0.03 -0.06 0.35 0.04 0.12 0.01 0.00 -0.06 0.24
4 5 6
A A A
Frequencies -- 108.0421 117.1491 138.8471
Red. masses -- 3.6840 4.3354 2.7665
Frc consts -- 0.0253 0.0351 0.0314
IR Inten -- 0.6355 4.4227 2.0047
Dip. str. -- 23.4669 150.6124 57.6007
Rot. str. -- -7.0783 -0.7143 -5.1441
E-M angle -- 121.4188 91.2484 105.9140
1 6 -0.09 -0.06 -0.08 0.02 0.08 0.02 0.01 -0.03 0.01
2 6 -0.11 -0.08 0.03 0.04 -0.02 -0.03 -0.01 0.14 -0.02
3 6 -0.05 0.00 0.02 -0.03 -0.05 -0.07 0.05 0.13 0.03
4 6 0.02 0.09 0.03 -0.04 0.01 -0.04 -0.02 -0.10 -0.02
5 6 0.04 0.04 -0.05 -0.05 -0.02 0.02 -0.03 -0.02 0.00
6 6 -0.01 0.01 -0.09 0.00 0.08 0.02 -0.02 -0.05 0.02
7 8 0.10 0.01 -0.06 -0.09 -0.21 0.10 -0.06 0.14 -0.05
8 7 0.01 0.01 -0.03 0.05 0.08 0.01 0.01 -0.05 0.02
9 6 0.13 0.05 -0.03 0.25 0.05 -0.03 0.22 -0.03 0.01
10 6 -0.01 0.01 -0.10 -0.02 0.10 0.03 -0.02 -0.05 0.01
11 6 -0.01 0.00 -0.05 0.02 0.10 -0.01 -0.04 -0.04 0.00
12 6 -0.01 -0.03 0.12 0.05 0.06 -0.08 -0.04 -0.02 -0.02
13 6 0.00 -0.05 0.21 0.02 0.02 -0.06 -0.04 -0.01 -0.02
14 6 0.00 -0.03 0.10 -0.03 0.01 0.02 -0.02 -0.02 0.00
15 6 -0.01 0.00 -0.05 -0.04 0.06 0.05 -0.01 -0.03 0.00
16 1 -0.13 -0.09 -0.09 0.08 0.14 0.02 -0.04 -0.10 0.02
17 1 -0.10 -0.06 -0.14 -0.06 0.10 0.05 0.12 -0.06 0.00
18 1 -0.17 -0.15 0.01 0.05 -0.05 -0.04 0.04 0.23 0.01
19 1 -0.11 -0.08 0.12 0.11 -0.04 -0.02 -0.11 0.16 -0.09
20 1 -0.04 -0.01 -0.06 -0.09 -0.05 -0.09 0.18 0.12 0.17
21 1 -0.06 0.00 0.09 -0.01 -0.12 -0.09 0.03 0.28 -0.01
22 1 0.09 0.17 0.02 -0.05 0.05 -0.08 -0.08 -0.26 0.05
23 1 -0.02 0.11 0.13 -0.06 0.02 0.01 0.02 -0.14 -0.24
24 1 -0.03 -0.01 0.05 0.02 0.05 0.10 -0.06 -0.06 0.16
25 1 0.10 0.05 0.00 0.24 0.06 -0.06 0.10 -0.03 0.04
26 1 0.20 0.08 0.04 0.36 0.03 0.09 0.39 0.06 0.16
27 1 0.17 0.05 -0.13 0.31 0.05 -0.16 0.34 -0.10 -0.20
28 1 -0.02 0.01 -0.10 0.05 0.13 -0.01 -0.04 -0.05 0.00
29 1 -0.01 -0.05 0.20 0.08 0.07 -0.13 -0.06 -0.02 -0.03
30 1 0.00 -0.08 0.36 0.03 -0.01 -0.11 -0.04 0.00 -0.03
31 8 0.00 -0.03 0.15 -0.09 -0.08 0.10 -0.01 -0.01 0.02
32 1 0.00 0.02 -0.10 -0.07 0.06 0.07 0.00 -0.03 0.00
33 6 -0.01 0.04 -0.14 -0.07 -0.16 -0.05 -0.01 0.02 0.01
34 1 -0.22 0.05 -0.18 -0.07 -0.27 -0.17 -0.03 0.00 -0.02
35 1 0.18 0.06 -0.20 0.03 -0.05 -0.12 -0.02 0.05 0.00
36 1 -0.01 0.08 -0.25 -0.14 -0.23 0.02 0.00 0.02 0.03
7 8 9
A A A
Frequencies -- 157.7798 184.9459 197.2442
Red. masses -- 1.7293 2.2162 2.0031
Frc consts -- 0.0254 0.0447 0.0459
IR Inten -- 0.1347 3.4722 2.6334
Dip. str. -- 3.4052 74.8965 53.2614
Rot. str. -- 0.1926 -1.1806 -2.0319
E-M angle -- 83.2008 91.8912 94.2193
1 6 -0.01 -0.03 -0.04 0.01 -0.05 0.02 -0.03 0.07 0.03
2 6 -0.03 0.06 -0.01 0.01 -0.07 0.04 -0.02 0.02 0.00
3 6 0.02 0.05 0.03 0.04 0.04 -0.01 -0.07 -0.02 -0.02
4 6 0.01 -0.10 -0.01 0.00 0.08 0.01 -0.04 0.07 0.00
5 6 0.00 -0.05 -0.02 0.00 0.01 0.01 -0.03 0.03 0.01
6 6 0.00 0.00 -0.03 0.00 -0.03 0.03 -0.02 0.00 0.01
7 8 0.00 -0.07 -0.01 0.02 0.11 -0.02 -0.05 0.01 0.02
8 7 0.06 0.00 0.02 0.08 -0.04 -0.05 -0.04 0.01 -0.01
9 6 -0.03 0.10 0.09 0.05 -0.13 -0.10 0.08 0.05 -0.01
10 6 0.00 0.03 -0.03 -0.02 0.02 0.05 0.01 -0.07 0.00
11 6 0.00 0.03 -0.03 -0.02 0.03 0.04 0.02 -0.08 0.03
12 6 0.01 0.01 0.02 -0.02 0.03 0.01 0.01 -0.06 -0.01
13 6 0.01 0.00 0.03 -0.02 0.03 -0.01 0.00 -0.05 -0.05
14 6 0.00 0.01 0.00 -0.03 0.03 0.01 0.02 -0.06 -0.03
15 6 -0.01 0.03 -0.02 -0.02 0.03 0.05 0.02 -0.07 -0.03
16 1 -0.05 -0.10 -0.03 0.02 -0.07 0.04 0.00 0.16 -0.01
17 1 0.06 -0.05 -0.08 0.00 -0.06 -0.01 -0.08 0.10 0.11
18 1 -0.02 0.11 0.00 0.01 -0.16 0.01 -0.01 0.01 -0.01
19 1 -0.08 0.07 -0.05 -0.01 -0.07 0.14 0.03 0.01 -0.02
20 1 0.10 0.04 0.12 0.11 0.02 -0.07 -0.16 -0.01 -0.06
21 1 0.01 0.14 0.02 0.03 0.09 -0.01 -0.06 -0.11 -0.02
22 1 -0.03 -0.21 0.05 0.03 0.15 -0.02 -0.01 0.12 -0.03
23 1 0.05 -0.13 -0.15 -0.06 0.10 0.05 -0.07 0.08 0.07
24 1 0.12 -0.07 -0.04 0.15 -0.07 -0.14 -0.06 0.00 0.05
25 1 0.41 0.11 0.14 0.47 -0.10 -0.22 0.55 0.06 -0.01
26 1 -0.29 -0.15 -0.11 -0.18 -0.50 -0.23 -0.10 -0.29 -0.10
27 1 -0.25 0.48 0.31 -0.15 0.16 0.13 -0.10 0.44 0.10
28 1 0.00 0.03 -0.04 -0.02 0.03 0.04 0.02 -0.09 0.07
29 1 0.01 0.00 0.04 -0.02 0.03 0.00 0.01 -0.06 -0.01
30 1 0.01 -0.01 0.07 -0.02 0.04 -0.04 0.00 -0.03 -0.08
31 8 -0.02 -0.01 0.00 -0.06 0.00 -0.02 0.08 -0.02 0.03
32 1 -0.02 0.03 -0.02 -0.02 0.03 0.06 0.02 -0.07 -0.03
33 6 -0.01 -0.04 -0.02 -0.04 -0.07 -0.01 0.05 0.10 0.03
34 1 -0.01 -0.02 0.00 0.00 -0.07 0.00 0.01 0.03 -0.06
35 1 0.02 -0.07 -0.01 -0.03 -0.10 0.00 -0.02 0.25 -0.01
36 1 -0.04 -0.05 -0.05 -0.09 -0.10 -0.02 0.13 0.12 0.15
10 11 12
A A A
Frequencies -- 212.6335 232.3898 272.9212
Red. masses -- 1.6606 4.4750 2.3492
Frc consts -- 0.0442 0.1424 0.1031
IR Inten -- 0.3454 2.7965 1.3744
Dip. str. -- 6.4808 48.0079 20.0908
Rot. str. -- -11.1677 -5.0905 -11.4489
E-M angle -- 173.2353 105.9691 137.0901
1 6 -0.01 -0.03 -0.02 0.12 0.09 -0.01 -0.03 0.02 -0.01
2 6 -0.01 -0.02 0.01 0.16 0.05 -0.07 -0.04 0.05 -0.01
3 6 0.01 0.01 0.01 0.10 -0.11 0.00 -0.08 -0.01 0.00
4 6 0.01 -0.01 0.00 0.13 0.01 0.04 -0.02 0.03 0.00
5 6 0.01 0.00 -0.01 0.12 0.01 0.00 0.00 -0.01 -0.04
6 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.04 -0.02
7 8 0.02 0.01 -0.02 0.23 -0.01 -0.03 0.02 -0.02 -0.05
8 7 0.01 0.00 -0.01 -0.06 0.00 0.00 0.01 -0.04 -0.01
9 6 -0.04 0.00 0.00 0.03 0.09 0.03 0.02 0.03 0.02
10 6 0.00 0.02 -0.01 -0.05 -0.05 0.02 0.01 -0.04 0.03
11 6 0.00 -0.01 0.12 -0.11 -0.05 0.03 -0.02 -0.01 -0.05
12 6 0.00 0.00 0.05 -0.13 -0.02 0.01 -0.03 0.01 0.03
13 6 0.00 0.03 -0.08 -0.13 -0.01 -0.01 0.01 0.04 0.08
14 6 0.00 0.03 -0.06 -0.11 -0.02 0.00 0.04 0.03 0.07
15 6 0.00 0.04 -0.10 -0.08 -0.05 0.02 0.05 -0.03 0.17
16 1 -0.02 -0.07 -0.01 0.19 0.18 -0.02 -0.05 0.05 -0.05
17 1 0.01 -0.04 -0.06 0.09 0.11 0.10 -0.02 0.02 0.04
18 1 -0.02 -0.03 0.01 0.14 0.17 -0.03 -0.03 0.09 0.00
19 1 -0.03 -0.01 0.03 0.23 0.03 -0.22 -0.04 0.05 -0.07
20 1 0.05 0.01 0.02 -0.06 -0.08 -0.01 -0.17 0.01 -0.01
21 1 0.01 0.05 0.02 0.12 -0.26 0.01 -0.07 -0.10 0.02
22 1 0.01 -0.03 0.02 0.12 0.08 -0.02 0.03 0.07 0.00
23 1 0.02 -0.02 -0.02 0.14 0.02 0.15 -0.04 0.04 0.05
24 1 0.03 -0.01 -0.03 -0.14 0.03 0.11 -0.01 -0.05 0.02
25 1 -0.11 0.00 0.01 0.18 0.08 0.10 0.00 0.02 0.09
26 1 -0.03 0.06 0.00 0.02 0.03 0.03 0.04 0.09 0.03
27 1 -0.02 -0.06 0.00 0.00 0.24 0.00 0.03 0.03 -0.01
28 1 0.01 -0.04 0.25 -0.13 -0.08 0.03 -0.04 0.00 -0.16
29 1 0.00 -0.01 0.10 -0.14 -0.01 0.00 -0.07 0.02 0.00
30 1 0.00 0.04 -0.12 -0.14 0.01 -0.04 0.00 0.07 0.02
31 8 -0.01 -0.02 0.09 -0.12 -0.01 -0.01 0.01 0.06 -0.13
32 1 -0.01 0.05 -0.14 -0.08 -0.05 0.01 0.09 -0.05 0.22
33 6 0.00 -0.02 0.00 -0.14 0.03 0.02 0.06 -0.09 -0.03
34 1 0.06 -0.38 -0.37 -0.14 -0.01 -0.03 0.30 -0.40 -0.30
35 1 -0.07 0.46 -0.16 -0.19 0.10 0.00 -0.08 0.26 -0.12
36 1 0.00 -0.15 0.48 -0.10 0.04 0.10 -0.01 -0.26 0.43
13 14 15
A A A
Frequencies -- 276.2008 287.9020 305.7187
Red. masses -- 2.3154 3.5509 2.9244
Frc consts -- 0.1041 0.1734 0.1610
IR Inten -- 0.1305 4.6601 7.4646
Dip. str. -- 1.8853 64.5743 97.4070
Rot. str. -- 2.4064 11.9125 25.8839
E-M angle -- 66.4853 70.6912 48.6435
1 6 0.02 -0.02 0.00 -0.04 -0.02 -0.07 -0.01 0.08 0.09
2 6 0.04 -0.05 0.02 -0.07 -0.05 0.04 0.01 0.08 0.01
3 6 0.08 0.01 0.00 -0.01 0.04 0.03 -0.08 0.01 -0.02
4 6 0.01 -0.04 0.00 -0.01 -0.02 0.00 -0.02 0.08 -0.02
5 6 -0.01 0.02 0.04 -0.01 -0.02 -0.07 0.00 -0.05 -0.01
6 6 0.00 0.05 0.03 0.01 0.03 -0.06 0.03 -0.08 0.03
7 8 -0.04 0.01 0.06 0.05 -0.03 -0.08 -0.01 0.01 -0.03
8 7 0.00 0.05 0.02 0.10 0.03 -0.08 0.26 -0.10 0.00
9 6 0.00 -0.03 -0.03 0.01 0.12 -0.04 -0.01 -0.03 0.09
10 6 0.00 0.04 -0.03 0.00 0.02 0.11 0.00 0.01 -0.02
11 6 0.03 0.06 -0.13 0.06 0.01 0.15 0.00 0.02 -0.05
12 6 0.05 -0.02 0.00 0.08 -0.03 0.01 0.01 -0.01 -0.01
13 6 0.01 -0.10 0.11 0.02 -0.05 -0.13 -0.01 -0.04 0.03
14 6 -0.04 -0.06 0.00 -0.03 -0.08 0.04 -0.03 -0.02 -0.03
15 6 -0.05 -0.02 0.00 -0.04 -0.06 0.21 -0.03 0.01 -0.08
16 1 0.05 -0.05 0.05 -0.08 -0.08 -0.07 0.02 0.25 -0.02
17 1 0.01 -0.02 -0.05 -0.04 -0.03 -0.15 -0.06 0.11 0.28
18 1 0.02 -0.11 0.00 -0.13 -0.16 0.02 0.07 0.12 0.00
19 1 0.04 -0.05 0.08 -0.07 -0.05 0.17 0.04 0.07 -0.05
20 1 0.18 0.00 0.01 0.08 0.02 0.03 -0.22 0.03 -0.06
21 1 0.06 0.11 -0.02 -0.03 0.12 0.03 -0.06 -0.14 -0.02
22 1 -0.05 -0.09 0.00 0.02 -0.05 0.04 0.06 0.16 -0.02
23 1 0.04 -0.05 -0.06 -0.01 -0.03 -0.05 -0.09 0.11 0.06
24 1 0.02 0.05 -0.02 0.14 -0.02 -0.12 0.40 -0.22 -0.18
25 1 0.01 -0.02 -0.11 -0.15 0.10 0.06 -0.24 -0.05 0.19
26 1 -0.01 -0.10 -0.02 0.05 0.29 -0.05 -0.04 0.21 -0.02
27 1 -0.01 -0.06 0.00 0.06 0.01 -0.06 0.02 -0.21 0.17
28 1 0.04 0.11 -0.24 0.09 0.03 0.19 0.00 0.02 -0.05
29 1 0.10 -0.03 -0.01 0.13 -0.03 -0.04 0.03 -0.02 0.00
30 1 0.02 -0.15 0.17 0.02 -0.04 -0.33 -0.01 -0.07 0.10
31 8 -0.02 -0.02 -0.09 -0.03 -0.04 -0.05 -0.03 -0.04 0.01
32 1 -0.10 -0.01 0.01 -0.09 -0.06 0.26 -0.06 0.02 -0.09
33 6 -0.07 0.12 0.02 -0.08 0.13 0.04 -0.06 0.05 0.01
34 1 -0.02 -0.11 -0.21 -0.15 0.22 0.12 -0.12 0.05 0.00
35 1 -0.29 0.50 -0.06 -0.18 0.07 0.09 -0.10 0.08 0.01
36 1 0.07 0.10 0.45 0.05 0.23 -0.02 0.00 0.09 0.03
16 17 18
A A A
Frequencies -- 319.0081 381.6339 416.2635
Red. masses -- 2.2513 2.6192 3.4180
Frc consts -- 0.1350 0.2248 0.3490
IR Inten -- 0.7252 0.4128 9.3923
Dip. str. -- 9.0689 4.3153 90.0142
Rot. str. -- -2.8213 -1.6379 15.1104
E-M angle -- 124.6470 112.4344 65.5859
1 6 0.00 0.10 0.04 0.07 -0.12 -0.06 -0.11 0.02 -0.01
2 6 0.04 -0.12 0.09 0.04 0.06 -0.01 -0.11 -0.02 -0.08
3 6 0.10 0.06 0.01 0.00 -0.07 0.05 -0.03 0.03 -0.07
4 6 -0.01 -0.02 0.00 -0.01 0.05 0.08 0.16 -0.01 -0.12
5 6 -0.01 -0.03 0.03 -0.02 0.04 0.08 0.10 0.13 0.04
6 6 0.01 -0.01 -0.01 0.01 0.02 0.00 0.04 0.08 0.01
7 8 -0.05 0.02 0.02 -0.10 0.03 0.11 0.00 0.01 0.12
8 7 0.04 0.00 -0.09 0.11 0.04 -0.10 0.11 0.10 0.08
9 6 -0.01 0.13 -0.03 0.00 0.11 -0.08 0.01 -0.06 0.02
10 6 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.06
11 6 -0.06 -0.05 -0.03 -0.05 -0.03 -0.01 -0.07 -0.03 0.01
12 6 -0.08 -0.01 -0.01 -0.06 -0.02 -0.01 -0.09 -0.03 0.06
13 6 -0.05 0.01 0.02 -0.05 -0.01 0.00 -0.10 -0.01 -0.06
14 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.04 -0.01
15 6 0.02 -0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.07 0.06
16 1 0.10 0.30 -0.02 -0.05 -0.45 0.08 -0.07 0.08 -0.02
17 1 -0.20 0.16 0.18 0.31 -0.21 -0.34 -0.18 0.04 -0.01
18 1 -0.04 -0.36 0.02 0.04 0.22 0.04 -0.07 -0.05 -0.10
19 1 0.12 -0.13 0.34 -0.02 0.07 -0.18 -0.12 -0.02 -0.03
20 1 0.32 0.02 -0.01 -0.14 -0.04 0.05 -0.06 0.03 -0.12
21 1 0.07 0.26 -0.03 0.03 -0.19 0.03 -0.05 -0.01 0.10
22 1 -0.02 -0.06 0.02 0.01 0.15 0.02 -0.05 -0.30 -0.04
23 1 -0.04 -0.03 -0.09 -0.03 0.07 0.22 0.43 -0.11 -0.32
24 1 0.02 -0.01 -0.06 0.16 0.00 -0.17 0.26 -0.01 -0.12
25 1 -0.09 0.11 0.12 -0.09 0.09 0.01 -0.06 -0.04 -0.15
26 1 0.00 0.28 -0.06 -0.01 0.23 -0.13 -0.02 -0.12 0.00
27 1 0.01 0.12 -0.06 0.01 0.06 -0.06 0.01 -0.20 0.13
28 1 -0.09 -0.08 -0.05 -0.07 -0.05 -0.03 -0.11 -0.08 0.02
29 1 -0.11 -0.01 -0.01 -0.06 -0.02 -0.02 -0.08 -0.05 0.13
30 1 -0.06 0.04 0.04 -0.06 0.01 0.01 -0.11 0.03 -0.12
31 8 0.02 0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00
32 1 0.05 -0.03 -0.03 -0.01 -0.03 -0.02 -0.04 -0.08 0.14
33 6 0.04 -0.05 -0.02 0.03 -0.02 -0.01 0.05 -0.02 -0.01
34 1 0.08 -0.07 -0.03 0.05 -0.02 -0.01 0.06 -0.02 0.00
35 1 0.08 -0.06 -0.02 0.05 -0.02 -0.01 0.07 -0.05 0.00
36 1 -0.01 -0.09 -0.01 0.02 -0.03 -0.01 0.02 -0.04 -0.03
19 20 21
A A A
Frequencies -- 449.0629 462.8345 471.5531
Red. masses -- 4.7087 2.8256 3.1870
Frc consts -- 0.5595 0.3566 0.4175
IR Inten -- 1.9384 6.3662 4.5033
Dip. str. -- 17.2203 54.8736 38.0985
Rot. str. -- -18.7306 34.6765 0.4659
E-M angle -- 160.9322 32.6902 87.0362
1 6 -0.10 -0.04 0.03 0.10 0.00 0.00 0.05 0.04 -0.04
2 6 -0.09 -0.02 -0.11 0.05 0.04 0.18 0.06 0.02 0.03
3 6 0.02 -0.01 -0.05 -0.11 0.05 0.04 0.04 -0.02 0.05
4 6 0.12 0.02 -0.05 0.03 0.01 -0.06 -0.05 0.00 0.06
5 6 0.08 0.00 0.11 0.03 0.07 -0.11 -0.03 -0.02 -0.03
6 6 0.01 -0.10 0.02 0.09 0.03 -0.02 0.01 0.01 -0.05
7 8 -0.07 0.05 0.15 -0.07 -0.04 -0.04 -0.07 0.00 -0.02
8 7 -0.04 -0.12 -0.12 -0.01 0.05 0.03 0.00 0.01 0.04
9 6 -0.01 0.07 -0.03 0.00 -0.01 -0.01 0.01 -0.04 0.03
10 6 0.05 -0.09 -0.05 0.07 -0.08 0.00 0.01 0.01 -0.15
11 6 0.12 -0.09 -0.03 0.02 -0.08 -0.01 0.00 0.01 -0.15
12 6 0.09 0.01 0.03 -0.03 0.02 -0.03 0.01 -0.05 0.23
13 6 0.15 0.11 -0.01 0.01 0.04 0.03 0.01 0.05 -0.15
14 6 0.03 0.12 0.03 0.00 0.04 0.02 0.00 0.04 -0.12
15 6 0.09 0.01 0.02 0.06 -0.04 -0.04 0.02 -0.04 0.10
16 1 -0.04 0.06 0.01 -0.07 -0.17 -0.01 0.04 0.06 -0.07
17 1 -0.17 -0.02 0.11 0.23 -0.05 -0.13 0.04 0.04 -0.01
18 1 0.00 0.12 -0.08 0.00 -0.25 0.09 -0.02 0.01 0.05
19 1 -0.17 -0.01 -0.24 0.11 0.02 0.43 0.10 0.00 0.04
20 1 0.05 -0.02 -0.09 -0.36 0.08 0.01 0.07 -0.02 0.08
21 1 -0.01 0.03 0.11 -0.06 -0.23 0.00 0.04 0.01 -0.02
22 1 0.05 -0.01 -0.07 0.03 -0.21 0.10 0.06 0.15 0.02
23 1 0.15 0.01 -0.06 0.20 -0.06 -0.20 -0.16 0.05 0.18
24 1 -0.22 0.01 0.09 -0.01 0.07 0.02 0.03 -0.02 0.01
25 1 0.02 0.04 0.20 0.02 0.00 -0.09 0.00 -0.03 -0.04
26 1 0.00 0.20 -0.06 -0.01 -0.08 0.00 0.01 -0.09 0.04
27 1 -0.01 0.20 -0.11 -0.01 -0.03 0.02 0.01 -0.07 0.05
28 1 0.11 -0.10 -0.02 -0.03 -0.14 -0.03 -0.01 -0.01 -0.14
29 1 -0.03 0.02 0.08 -0.10 0.04 -0.08 0.00 -0.14 0.62
30 1 0.15 0.11 -0.02 0.00 0.06 0.05 0.00 0.05 -0.13
31 8 -0.14 0.01 0.01 -0.07 0.00 0.00 -0.02 -0.01 0.05
32 1 0.28 -0.03 0.05 0.15 -0.04 -0.09 0.08 -0.12 0.41
33 6 -0.20 0.03 0.02 -0.11 0.00 0.00 -0.03 0.00 0.01
34 1 -0.24 0.05 0.03 -0.12 0.01 0.01 -0.07 0.03 0.03
35 1 -0.23 0.04 0.02 -0.13 0.01 0.00 0.00 -0.03 0.01
36 1 -0.14 0.07 0.01 -0.08 0.02 0.01 -0.02 0.02 -0.05
22 23 24
A A A
Frequencies -- 512.4066 537.8267 576.7465
Red. masses -- 2.7598 4.2207 4.6261
Frc consts -- 0.4269 0.7193 0.9066
IR Inten -- 12.4354 20.5290 10.4099
Dip. str. -- 96.8169 152.2765 72.0063
Rot. str. -- -3.8759 -17.2616 23.3103
E-M angle -- 102.7738 99.8808 77.1166
1 6 0.02 -0.08 0.15 0.00 -0.02 0.05 -0.01 -0.01 0.03
2 6 0.03 0.01 0.07 0.02 -0.01 -0.04 -0.01 -0.01 -0.02
3 6 -0.09 0.05 -0.07 -0.04 0.01 -0.09 -0.01 0.00 -0.02
4 6 0.01 0.00 -0.09 -0.22 -0.04 0.02 -0.06 -0.01 0.01
5 6 0.02 -0.01 0.04 -0.12 0.05 0.10 -0.02 0.00 0.02
6 6 -0.01 -0.05 0.08 -0.09 0.06 0.06 0.01 0.01 0.01
7 8 0.09 0.00 0.01 0.23 -0.01 0.00 0.05 0.00 0.00
8 7 -0.04 -0.07 -0.10 0.06 0.14 0.05 -0.01 0.06 0.03
9 6 -0.01 0.07 -0.06 0.01 0.04 -0.04 -0.01 0.02 -0.02
10 6 -0.03 0.06 0.03 -0.01 -0.12 0.00 0.02 0.03 0.01
11 6 -0.03 0.09 -0.07 0.07 -0.15 -0.06 -0.16 0.02 0.01
12 6 0.01 -0.01 0.09 0.03 -0.04 0.00 -0.15 -0.04 0.00
13 6 -0.02 -0.03 -0.05 0.07 0.05 0.01 0.03 0.08 0.02
14 6 -0.01 -0.01 -0.11 -0.01 0.08 -0.02 0.22 0.00 -0.02
15 6 -0.04 0.03 0.03 0.03 -0.07 -0.03 0.16 0.17 0.03
16 1 -0.03 -0.21 0.20 0.03 -0.10 0.14 0.00 0.00 0.02
17 1 0.13 -0.11 0.04 0.03 -0.04 -0.03 -0.03 -0.01 0.02
18 1 0.17 -0.11 0.00 0.10 0.00 -0.06 0.04 0.04 -0.01
19 1 -0.02 0.02 0.16 0.00 -0.01 -0.06 -0.04 0.00 -0.07
20 1 -0.29 0.08 -0.12 0.07 0.00 -0.04 0.06 -0.01 0.00
21 1 -0.06 -0.18 -0.06 -0.03 0.12 -0.22 -0.02 0.08 -0.06
22 1 -0.13 -0.25 0.01 -0.42 -0.14 -0.03 -0.07 0.01 -0.02
23 1 0.16 -0.07 -0.33 -0.13 -0.09 -0.12 -0.09 -0.01 0.02
24 1 -0.20 0.07 0.08 0.35 -0.11 -0.28 0.05 0.02 -0.06
25 1 0.02 0.04 0.12 -0.07 0.05 -0.16 -0.01 0.02 -0.07
26 1 0.01 0.16 -0.07 0.01 -0.01 -0.02 0.00 -0.02 0.01
27 1 -0.01 0.17 -0.13 0.02 -0.09 0.02 0.00 -0.01 -0.01
28 1 0.00 0.14 -0.10 0.06 -0.16 -0.08 -0.18 0.00 0.00
29 1 0.08 -0.06 0.25 -0.11 -0.02 0.04 -0.17 -0.04 0.00
30 1 -0.01 -0.06 0.05 0.08 0.02 0.06 -0.08 0.36 0.11
31 8 0.03 -0.02 0.03 -0.04 0.07 0.03 0.04 -0.31 -0.07
32 1 -0.11 0.01 0.15 0.18 -0.10 0.01 0.18 0.17 0.04
33 6 0.05 0.00 0.00 -0.05 -0.01 0.00 -0.06 0.02 0.01
34 1 0.03 0.01 0.00 -0.01 -0.02 0.00 -0.31 0.12 0.05
35 1 0.07 -0.01 0.00 0.00 -0.02 -0.01 -0.31 0.12 0.03
36 1 0.05 0.00 -0.02 -0.11 -0.04 -0.01 0.31 0.26 0.05
25 26 27
A A A
Frequencies -- 596.2633 629.5808 650.4982
Red. masses -- 3.0168 4.4368 2.6112
Frc consts -- 0.6319 1.0361 0.6510
IR Inten -- 15.5067 1.3304 39.7621
Dip. str. -- 103.7501 8.4302 243.8547
Rot. str. -- -48.1170 9.1776 58.7227
E-M angle -- 152.1604 39.5855 70.5141
1 6 -0.05 -0.08 0.19 0.00 -0.05 0.14 0.00 0.06 -0.10
2 6 -0.06 -0.03 0.00 0.05 0.01 0.04 -0.05 0.01 -0.04
3 6 0.01 -0.03 0.01 -0.03 0.01 -0.05 -0.06 0.02 -0.06
4 6 0.06 -0.03 -0.04 -0.07 -0.03 -0.02 -0.08 -0.05 0.00
5 6 0.06 -0.11 -0.10 0.01 -0.07 0.04 0.02 -0.10 0.09
6 6 0.08 0.04 0.09 0.04 0.01 0.01 0.09 0.07 0.01
7 8 -0.05 -0.02 -0.10 0.03 0.02 0.00 0.05 0.04 0.05
8 7 -0.01 0.14 0.04 -0.01 0.02 0.00 0.06 -0.03 -0.04
9 6 -0.01 0.07 -0.07 -0.01 0.01 -0.01 0.00 -0.04 0.05
10 6 0.08 -0.02 0.07 0.05 0.08 -0.31 0.11 -0.01 0.04
11 6 0.02 0.00 -0.02 0.01 0.02 0.03 0.03 0.03 0.01
12 6 -0.02 0.05 0.01 -0.01 0.04 0.04 -0.02 0.13 0.02
13 6 -0.06 0.00 0.02 -0.05 0.02 -0.08 -0.09 0.01 0.02
14 6 -0.02 0.00 -0.08 0.00 -0.10 0.35 -0.01 -0.02 -0.07
15 6 0.02 -0.07 -0.02 0.01 -0.04 -0.05 0.04 -0.10 -0.01
16 1 -0.01 -0.04 0.20 -0.02 -0.08 0.15 -0.06 -0.08 -0.05
17 1 -0.12 -0.07 0.16 0.03 -0.06 0.10 0.06 0.03 -0.23
18 1 0.19 0.28 0.05 0.21 0.05 0.02 -0.11 -0.16 -0.09
19 1 -0.21 0.01 -0.31 -0.01 0.03 -0.02 0.03 -0.01 0.10
20 1 0.20 -0.05 0.03 -0.03 0.02 -0.02 -0.02 0.02 -0.01
21 1 -0.04 0.18 0.06 -0.02 0.00 -0.12 -0.06 0.07 -0.07
22 1 0.33 0.26 -0.07 0.00 0.07 -0.04 -0.01 0.09 -0.05
23 1 -0.20 0.09 0.21 -0.22 0.02 0.01 -0.31 0.03 0.04
24 1 0.05 0.17 -0.08 -0.11 0.13 0.10 -0.40 0.33 0.49
25 1 -0.01 0.08 -0.17 -0.01 0.01 -0.03 -0.02 -0.04 0.03
26 1 0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.07 -0.03 -0.04
27 1 0.00 0.02 -0.06 -0.01 0.01 -0.01 -0.04 -0.06 0.13
28 1 -0.04 -0.06 -0.08 -0.02 -0.09 0.28 -0.07 -0.07 -0.06
29 1 -0.01 0.04 0.04 0.02 0.05 0.00 0.02 0.13 0.01
30 1 -0.04 -0.06 0.12 -0.06 0.12 -0.58 -0.07 -0.05 0.10
31 8 -0.01 0.01 0.02 0.00 0.01 -0.07 0.00 -0.04 0.00
32 1 0.01 -0.08 0.04 -0.02 0.00 -0.19 0.01 -0.10 0.00
33 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00
34 1 -0.02 -0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00
35 1 0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.03 0.00 0.00
36 1 -0.03 -0.02 0.00 0.00 0.00 0.01 0.02 0.01 0.00
28 29 30
A A A
Frequencies -- 681.1295 699.4906 711.9897
Red. masses -- 2.5257 2.1136 2.1466
Frc consts -- 0.6904 0.6093 0.6411
IR Inten -- 37.4130 41.1671 49.7660
Dip. str. -- 219.1292 234.7876 278.8475
Rot. str. -- -54.0982 21.9702 81.9873
E-M angle -- 126.7916 85.2192 39.3087
1 6 0.02 -0.06 0.05 0.01 -0.01 -0.03 0.01 0.01 -0.03
2 6 0.01 -0.05 0.01 0.01 0.01 0.00 -0.02 0.00 -0.02
3 6 0.02 -0.04 0.05 0.00 0.01 0.00 0.00 0.00 0.00
4 6 -0.09 0.04 0.05 -0.01 0.01 0.01 0.01 0.00 0.00
5 6 -0.06 0.25 -0.08 0.00 -0.01 0.03 0.00 -0.01 0.00
6 6 0.03 -0.01 -0.02 -0.01 -0.08 -0.04 0.00 -0.01 0.01
7 8 0.00 -0.07 -0.02 0.00 0.01 0.03 0.00 0.00 0.00
8 7 0.04 -0.07 -0.05 -0.10 -0.02 0.05 -0.02 0.00 0.01
9 6 0.00 -0.03 0.01 0.00 0.02 -0.02 0.00 0.01 0.00
10 6 0.05 0.00 0.01 0.07 0.01 -0.04 0.02 -0.05 0.18
11 6 0.02 0.03 0.00 0.05 0.05 0.04 0.02 0.03 -0.10
12 6 0.00 0.09 0.03 0.02 0.19 0.00 0.01 0.02 0.16
13 6 -0.06 0.01 0.00 -0.08 0.02 0.03 -0.02 0.03 -0.07
14 6 -0.01 -0.02 0.00 -0.02 -0.02 -0.04 0.00 -0.03 0.10
15 6 0.02 -0.05 -0.01 0.02 -0.08 0.01 0.00 0.00 -0.10
16 1 0.08 0.18 -0.07 0.02 0.08 -0.10 0.01 0.01 -0.03
17 1 -0.17 0.01 0.20 0.00 0.01 0.08 0.00 0.02 -0.03
18 1 0.10 0.30 0.12 -0.02 -0.05 -0.02 -0.07 -0.04 -0.02
19 1 -0.10 -0.02 -0.33 0.00 0.01 0.06 0.00 -0.01 0.03
20 1 0.25 -0.07 0.05 -0.08 0.02 -0.02 -0.01 0.00 0.00
21 1 0.00 0.21 -0.06 0.01 -0.07 -0.01 -0.01 0.00 0.04
22 1 -0.29 -0.20 0.09 -0.05 -0.03 0.02 0.01 0.00 0.00
23 1 0.32 -0.09 -0.02 0.02 -0.01 -0.05 0.02 0.00 0.00
24 1 -0.21 0.13 0.24 0.41 -0.40 -0.58 0.12 -0.10 -0.15
25 1 0.00 -0.04 0.08 0.06 0.02 0.06 0.02 0.00 0.01
26 1 -0.05 0.04 -0.07 0.12 0.03 0.11 0.03 0.00 0.03
27 1 -0.03 0.01 0.04 0.05 0.11 -0.18 0.01 0.03 -0.04
28 1 -0.02 -0.02 -0.02 -0.02 -0.06 0.12 -0.03 0.12 -0.58
29 1 0.03 0.09 0.02 0.07 0.17 0.05 0.00 0.08 -0.11
30 1 -0.04 -0.02 -0.02 -0.04 -0.08 0.12 -0.03 0.11 -0.50
31 8 0.01 -0.03 -0.01 0.01 -0.06 -0.01 0.01 -0.02 0.00
32 1 0.00 -0.04 -0.04 -0.03 -0.10 0.10 -0.04 0.09 -0.43
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 -0.02 0.00 0.00 -0.04 0.01 0.00 0.00 0.01 0.01
35 1 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.01
36 1 0.03 0.02 0.00 0.06 0.03 0.01 0.02 0.02 -0.02
31 32 33
A A A
Frequencies -- 782.2746 787.0606 818.0629
Red. masses -- 3.0732 1.8095 1.6060
Frc consts -- 1.1080 0.6604 0.6333
IR Inten -- 72.9377 47.4828 13.2314
Dip. str. -- 371.9633 240.6773 64.5249
Rot. str. -- -72.8769 -57.4426 59.5759
E-M angle -- 117.9184 105.3357 33.1875
1 6 0.07 -0.06 -0.03 -0.04 0.01 0.04 -0.03 0.09 0.05
2 6 -0.01 -0.03 0.01 0.03 0.02 0.02 -0.02 0.05 0.02
3 6 -0.10 0.03 -0.02 0.04 -0.01 0.00 -0.04 -0.07 -0.04
4 6 -0.10 -0.03 0.02 0.03 0.01 -0.01 -0.01 -0.07 -0.06
5 6 0.07 0.02 0.03 -0.02 -0.01 0.00 0.05 0.10 -0.03
6 6 0.18 -0.07 -0.07 -0.07 0.03 0.00 0.00 0.02 0.02
7 8 0.01 0.02 0.06 0.00 0.00 -0.02 0.01 -0.01 0.02
8 7 -0.05 0.01 0.03 0.02 0.00 -0.01 -0.02 -0.07 -0.02
9 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.02
10 6 0.08 0.06 -0.03 -0.04 0.01 -0.10 0.01 0.00 0.00
11 6 -0.07 0.05 0.07 0.03 -0.04 0.09 -0.01 0.01 0.00
12 6 -0.01 -0.15 0.01 0.01 0.04 0.06 0.00 -0.01 0.00
13 6 -0.01 -0.11 0.04 0.01 0.01 0.11 0.00 -0.01 0.00
14 6 0.02 0.00 -0.08 -0.01 0.03 -0.11 0.01 0.00 0.00
15 6 0.06 0.05 0.03 -0.02 -0.02 0.02 0.01 0.01 0.00
16 1 0.08 0.23 -0.25 -0.05 -0.09 0.10 -0.23 -0.28 0.16
17 1 -0.12 0.01 0.18 0.03 -0.02 -0.04 0.28 -0.01 -0.22
18 1 0.09 0.07 0.01 0.02 0.00 0.02 -0.03 -0.10 -0.03
19 1 -0.12 0.00 -0.10 0.05 0.01 0.03 0.20 0.00 0.11
20 1 0.05 0.02 0.02 -0.03 0.00 -0.01 0.35 -0.11 0.16
21 1 -0.10 0.18 -0.14 0.06 -0.09 0.01 -0.09 0.35 -0.12
22 1 -0.04 0.01 0.03 0.00 0.01 -0.03 0.06 0.20 -0.21
23 1 -0.14 -0.01 0.05 0.03 0.01 -0.02 0.01 -0.02 0.33
24 1 0.07 0.00 -0.17 -0.04 0.00 0.07 0.11 -0.16 -0.19
25 1 0.04 0.01 0.01 -0.02 -0.01 0.00 0.04 -0.04 0.14
26 1 0.04 0.00 0.04 -0.02 -0.01 -0.01 0.04 0.04 0.04
27 1 0.01 0.06 -0.09 0.00 -0.03 0.04 0.01 0.07 -0.07
28 1 -0.05 0.17 -0.30 0.00 0.07 -0.43 0.00 0.02 0.00
29 1 0.11 -0.08 -0.42 -0.07 0.20 -0.58 0.01 -0.02 0.00
30 1 -0.05 0.01 -0.31 0.00 0.14 -0.49 -0.01 0.00 0.01
31 8 -0.03 0.11 0.04 0.01 -0.04 0.01 0.00 0.01 0.00
32 1 -0.01 0.06 0.06 0.01 -0.07 0.18 -0.01 0.01 0.01
33 6 -0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00
34 1 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00
35 1 0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.00
36 1 -0.18 -0.07 -0.03 0.06 0.03 -0.02 -0.02 -0.01 0.00
34 35 36
A A A
Frequencies -- 867.1860 878.9223 889.9789
Red. masses -- 2.4091 2.1859 1.6552
Frc consts -- 1.0674 0.9949 0.7725
IR Inten -- 2.6350 3.6257 2.3091
Dip. str. -- 12.1219 16.4571 10.3508
Rot. str. -- -5.8467 5.1180 -14.3290
E-M angle -- 116.9965 62.0594 132.1357
1 6 -0.14 0.00 -0.01 -0.01 0.07 0.01 -0.01 -0.03 -0.03
2 6 0.02 0.05 0.17 -0.03 -0.03 -0.06 0.00 0.04 0.06
3 6 0.17 -0.08 -0.01 0.04 -0.01 0.03 0.02 -0.02 -0.01
4 6 -0.03 0.03 -0.11 0.02 0.07 0.04 -0.02 -0.04 -0.06
5 6 -0.04 -0.02 0.03 -0.07 -0.04 0.00 0.02 0.03 0.01
6 6 0.01 0.02 -0.05 -0.04 0.05 0.08 0.03 -0.04 -0.02
7 8 0.02 0.01 0.01 0.00 -0.01 -0.05 0.01 0.01 0.03
8 7 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.02 0.01
9 6 0.00 -0.01 0.02 0.00 -0.02 0.01 0.00 0.01 -0.01
10 6 0.05 0.01 0.03 0.09 0.02 0.02 -0.03 -0.02 0.05
11 6 -0.02 0.03 0.03 -0.04 0.08 -0.06 0.01 0.00 -0.11
12 6 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 0.02 -0.02
13 6 -0.03 -0.03 -0.05 -0.04 -0.08 0.07 0.02 0.00 0.11
14 6 0.03 -0.02 0.00 0.06 -0.02 -0.02 -0.03 0.02 -0.05
15 6 0.06 -0.01 0.01 0.10 -0.01 -0.04 -0.04 0.00 0.02
16 1 -0.32 -0.04 -0.14 0.02 -0.15 0.19 -0.06 0.09 -0.17
17 1 -0.14 -0.01 -0.10 0.11 0.02 -0.19 -0.07 0.00 0.10
18 1 -0.04 0.31 0.27 -0.14 -0.01 -0.02 -0.01 0.05 0.07
19 1 -0.07 0.08 -0.05 0.08 -0.05 -0.07 -0.08 0.05 0.06
20 1 -0.07 -0.05 -0.13 -0.01 -0.02 -0.13 0.00 -0.01 0.07
21 1 0.23 -0.35 -0.11 0.02 -0.06 0.18 0.04 -0.04 -0.10
22 1 -0.22 0.06 -0.26 -0.09 -0.15 0.12 -0.01 0.11 -0.17
23 1 -0.11 0.04 -0.20 0.14 0.00 -0.20 -0.09 0.01 0.09
24 1 0.01 -0.03 -0.02 0.04 -0.06 -0.09 -0.02 0.04 0.05
25 1 0.01 -0.01 0.01 0.03 -0.03 0.09 -0.02 0.02 -0.06
26 1 0.01 -0.02 0.03 0.03 0.02 0.04 -0.02 0.00 -0.03
27 1 0.01 -0.01 0.00 0.01 0.04 -0.05 0.00 -0.02 0.02
28 1 -0.04 0.06 -0.17 -0.04 -0.07 0.44 0.05 -0.15 0.57
29 1 0.09 -0.05 0.01 0.14 -0.07 0.01 -0.05 -0.01 0.16
30 1 -0.03 -0.07 0.22 -0.09 0.10 -0.48 0.01 0.15 -0.60
31 8 0.00 0.04 0.01 0.01 0.07 0.02 0.00 -0.03 0.01
32 1 0.04 0.04 -0.16 0.14 -0.08 0.22 -0.06 0.04 -0.12
33 6 -0.05 -0.01 0.00 -0.08 -0.01 0.00 0.03 0.01 0.00
34 1 -0.01 -0.02 0.00 -0.03 -0.02 0.00 0.02 0.01 0.01
35 1 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.01 0.01 0.01
36 1 -0.08 -0.03 0.00 -0.14 -0.04 -0.02 0.06 0.02 -0.02
37 38 39
A A A
Frequencies -- 909.7107 917.7822 961.4439
Red. masses -- 1.6701 1.5006 2.2830
Frc consts -- 0.8143 0.7447 1.2434
IR Inten -- 18.1276 16.8811 5.8619
Dip. str. -- 79.4959 73.3785 24.3234
Rot. str. -- -1.0665 -1.0819 18.9767
E-M angle -- 90.7791 91.1426 62.8773
1 6 -0.03 -0.07 0.02 -0.02 -0.01 0.04 -0.11 -0.04 0.02
2 6 -0.01 0.09 -0.08 0.02 0.00 -0.05 0.10 -0.02 0.00
3 6 0.08 0.01 0.00 0.00 0.02 -0.01 0.00 0.10 -0.08
4 6 0.01 -0.07 0.01 0.01 -0.01 0.05 0.00 -0.08 0.12
5 6 -0.04 0.08 -0.02 -0.01 0.01 -0.01 0.05 0.03 -0.03
6 6 -0.04 -0.05 0.03 -0.03 0.02 -0.02 -0.02 0.15 -0.07
7 8 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01
8 7 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.07
9 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.06 0.07
10 6 0.02 0.00 0.01 0.02 0.01 -0.04 0.01 0.00 0.07
11 6 -0.01 0.03 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02
12 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01
13 6 -0.03 -0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01
14 6 0.03 -0.02 0.01 0.02 0.01 -0.07 0.00 0.00 0.01
15 6 0.05 0.00 -0.03 0.03 -0.05 0.15 0.00 0.00 -0.04
16 1 0.08 0.11 -0.02 0.01 -0.04 0.09 -0.04 0.01 0.04
17 1 -0.06 -0.03 0.24 0.01 -0.02 0.01 -0.34 -0.01 -0.15
18 1 -0.11 -0.36 -0.22 0.06 -0.12 -0.10 0.44 0.01 -0.07
19 1 -0.11 0.10 0.44 0.03 0.00 0.07 -0.17 0.04 -0.02
20 1 -0.22 0.08 0.30 -0.06 0.03 0.02 -0.21 0.13 -0.02
21 1 0.12 -0.22 0.00 0.01 -0.04 0.01 0.08 -0.17 -0.29
22 1 -0.01 0.17 -0.19 0.03 -0.02 0.08 0.23 0.00 0.22
23 1 -0.03 -0.02 0.29 0.03 -0.01 0.04 -0.09 -0.04 0.16
24 1 -0.06 0.04 0.12 0.01 -0.03 0.00 0.06 -0.09 -0.19
25 1 -0.03 0.02 -0.06 0.00 -0.01 0.01 0.06 -0.08 0.20
26 1 -0.04 0.02 -0.08 -0.01 -0.01 0.00 0.06 0.01 0.10
27 1 -0.02 -0.02 0.03 0.00 0.00 0.00 0.02 0.05 -0.04
28 1 -0.02 0.04 -0.03 -0.02 0.01 -0.03 0.01 -0.04 0.07
29 1 0.09 0.00 -0.05 0.04 -0.04 0.14 -0.03 -0.03 0.05
30 1 -0.03 -0.04 0.04 -0.02 0.02 -0.04 -0.01 0.05 -0.05
31 8 0.01 0.03 0.00 0.01 0.01 0.02 0.00 0.00 0.00
32 1 0.10 -0.06 0.17 -0.05 0.22 -0.90 0.01 -0.06 0.23
33 6 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
34 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
35 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
36 1 -0.06 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00
40 41 42
A A A
Frequencies -- 966.5775 980.6123 1007.1885
Red. masses -- 1.9791 1.3016 5.8315
Frc consts -- 1.0894 0.7374 3.4854
IR Inten -- 11.2198 0.1198 2.8873
Dip. str. -- 46.3080 0.4874 11.4366
Rot. str. -- 6.9159 -0.4919 -0.2551
E-M angle -- 72.1342 151.2076 90.8096
1 6 0.12 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01
2 6 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02
3 6 0.03 0.02 0.08 0.00 0.00 0.00 0.03 0.00 0.00
4 6 -0.02 -0.03 -0.11 0.00 0.00 0.00 -0.02 0.01 0.03
5 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
6 6 0.03 0.13 0.07 0.00 0.00 0.00 0.04 -0.01 0.01
7 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
8 7 -0.02 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00
9 6 -0.01 -0.06 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00
10 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01
11 6 0.01 -0.04 0.00 -0.01 0.02 -0.08 0.26 -0.25 -0.07
12 6 -0.02 -0.03 -0.01 0.00 -0.03 0.12 0.02 0.03 0.02
13 6 0.02 0.03 0.00 0.01 0.02 -0.05 -0.33 -0.14 -0.02
14 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00
15 6 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.08 0.38 0.10
16 1 0.39 0.12 0.12 -0.01 0.00 0.00 -0.05 -0.04 0.03
17 1 -0.15 0.04 -0.04 -0.01 0.00 0.00 0.03 0.00 -0.02
18 1 -0.15 0.08 0.06 0.01 0.00 0.00 -0.05 -0.04 -0.03
19 1 -0.35 0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.03
20 1 -0.18 0.05 0.14 -0.01 0.00 0.00 -0.03 0.00 -0.04
21 1 0.03 -0.15 0.22 0.00 -0.01 -0.01 0.04 -0.06 0.01
22 1 -0.02 0.16 -0.26 0.01 0.00 0.01 -0.05 -0.03 0.04
23 1 -0.22 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04
24 1 0.07 0.01 -0.25 0.00 0.00 -0.01 0.00 0.05 -0.04
25 1 0.10 -0.09 0.29 0.01 0.00 0.01 0.03 -0.01 0.04
26 1 0.09 0.07 0.11 0.00 0.00 0.00 0.02 0.01 0.03
27 1 0.01 0.15 -0.15 0.00 0.01 -0.01 0.00 0.04 -0.06
28 1 0.00 -0.04 -0.05 0.02 -0.12 0.49 0.21 -0.34 -0.03
29 1 -0.11 -0.02 0.00 -0.04 0.17 -0.74 -0.01 0.04 -0.05
30 1 0.00 0.06 0.03 0.02 -0.07 0.33 -0.29 -0.29 -0.04
31 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00
32 1 -0.10 0.03 -0.09 -0.02 0.03 -0.13 0.14 0.40 0.05
33 6 0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00
34 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.07 0.01 -0.01
35 1 0.01 0.01 0.00 0.01 0.00 0.00 0.07 0.01 0.00
36 1 0.03 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00
43 44 45
A A A
Frequencies -- 1013.1416 1061.5100 1071.9586
Red. masses -- 3.1460 2.0582 2.4445
Frc consts -- 1.9026 1.3664 1.6550
IR Inten -- 27.7322 33.0861 72.0891
Dip. str. -- 109.1999 124.3452 268.2865
Rot. str. -- -3.7638 30.5476 16.4017
E-M angle -- 92.9878 51.6734 86.0007
1 6 -0.09 0.04 0.03 -0.03 0.00 0.09 -0.03 -0.01 0.04
2 6 -0.05 0.05 -0.09 0.04 -0.04 -0.08 0.02 0.00 -0.05
3 6 0.12 -0.03 -0.04 0.01 0.02 0.11 0.01 -0.01 0.05
4 6 -0.09 0.04 0.13 -0.03 0.01 -0.05 -0.03 0.02 -0.01
5 6 0.03 0.01 -0.04 -0.01 0.01 0.01 0.01 0.00 0.00
6 6 0.21 -0.04 0.10 0.03 0.00 -0.16 0.06 -0.01 -0.06
7 8 -0.02 -0.02 -0.04 0.01 0.01 0.02 0.00 0.00 0.00
8 7 -0.01 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.01 -0.01
9 6 -0.03 -0.01 -0.04 0.01 0.00 0.05 0.00 -0.01 0.02
10 6 0.07 0.04 -0.01 0.03 -0.02 0.04 -0.01 0.04 0.02
11 6 -0.01 -0.02 0.00 -0.03 0.03 0.00 0.06 -0.08 -0.02
12 6 -0.03 -0.06 -0.02 0.01 -0.01 0.00 -0.03 0.03 0.01
13 6 0.08 0.06 0.01 0.01 -0.01 0.00 0.03 0.04 0.01
14 6 -0.08 0.03 0.01 -0.04 0.03 0.01 0.06 -0.07 -0.02
15 6 -0.08 -0.02 0.00 0.01 0.00 -0.01 -0.09 0.03 0.00
16 1 -0.24 -0.12 0.02 -0.16 -0.09 0.05 -0.14 -0.03 -0.05
17 1 0.10 -0.01 -0.08 0.11 -0.04 0.01 0.07 -0.03 0.04
18 1 -0.24 -0.16 -0.12 0.32 -0.16 -0.19 0.13 -0.12 -0.11
19 1 0.05 0.02 0.15 0.22 -0.08 -0.04 0.15 -0.03 0.01
20 1 -0.07 -0.01 -0.16 -0.09 0.03 0.14 -0.02 0.00 0.06
21 1 0.17 -0.22 -0.14 -0.06 -0.01 0.58 -0.03 0.01 0.25
22 1 -0.23 -0.15 0.18 -0.22 0.06 -0.21 -0.15 0.00 -0.08
23 1 0.06 -0.03 -0.11 -0.22 0.05 -0.18 -0.07 0.02 -0.10
24 1 0.00 0.20 -0.14 0.00 -0.06 -0.01 -0.01 0.06 -0.03
25 1 0.10 -0.03 0.15 -0.02 0.01 -0.08 0.03 -0.01 0.01
26 1 0.08 0.08 0.06 -0.02 -0.08 0.04 0.03 -0.01 0.04
27 1 -0.01 0.17 -0.21 0.02 -0.09 0.10 0.01 0.01 -0.02
28 1 -0.03 -0.03 -0.06 -0.04 0.00 0.04 0.04 -0.11 0.00
29 1 -0.21 -0.04 0.03 0.08 -0.03 -0.01 -0.33 0.07 0.03
30 1 0.07 0.09 0.01 0.03 -0.06 -0.02 -0.01 0.13 0.03
31 8 -0.08 -0.04 -0.01 -0.08 -0.03 0.00 0.18 0.06 0.00
32 1 -0.28 0.00 0.03 0.13 -0.03 0.05 -0.67 0.09 0.13
33 6 0.11 0.03 0.00 0.09 0.03 0.00 -0.18 -0.06 -0.01
34 1 0.06 0.03 0.00 0.06 0.02 0.00 -0.11 -0.05 0.01
35 1 0.06 0.03 0.01 0.06 0.02 0.01 -0.11 -0.04 -0.02
36 1 0.11 0.03 0.00 0.05 0.01 0.00 -0.12 -0.03 0.00
46 47 48
A A A
Frequencies -- 1086.0670 1087.2526 1114.7072
Red. masses -- 2.5532 2.1667 1.9934
Frc consts -- 1.7744 1.5091 1.4593
IR Inten -- 18.9292 9.6915 17.7304
Dip. str. -- 69.5319 35.5605 63.4550
Rot. str. -- 33.1984 -18.7198 9.0403
E-M angle -- 37.7925 123.4608 70.2957
1 6 -0.11 -0.02 -0.13 0.02 -0.08 0.00 0.03 -0.01 0.03
2 6 0.16 -0.02 0.00 0.00 0.08 0.02 -0.02 0.01 0.01
3 6 -0.07 0.03 0.08 -0.04 -0.07 -0.05 0.00 -0.01 -0.02
4 6 0.03 0.01 -0.07 0.08 0.08 0.00 0.01 0.00 0.01
5 6 -0.07 -0.01 0.02 -0.11 -0.10 0.07 -0.01 -0.02 0.01
6 6 0.02 0.02 0.16 0.01 0.03 -0.04 -0.04 0.05 -0.07
7 8 0.02 -0.01 -0.02 0.00 0.01 -0.03 0.00 0.01 0.01
8 7 0.03 -0.06 0.10 0.00 0.08 -0.09 -0.02 -0.07 0.05
9 6 -0.03 0.01 -0.11 -0.02 -0.06 0.10 0.02 0.05 -0.05
10 6 0.02 0.03 -0.02 0.04 0.03 0.01 0.07 0.06 0.03
11 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 0.02 0.00
12 6 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.03 -0.13 -0.03
13 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.09 0.07 0.02
14 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00
15 6 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.02
16 1 -0.22 0.08 -0.29 -0.06 0.12 -0.21 0.06 0.02 0.04
17 1 -0.32 0.02 -0.17 -0.05 -0.04 0.19 0.04 -0.01 0.06
18 1 0.41 -0.04 -0.07 0.10 -0.14 -0.08 -0.04 0.01 0.01
19 1 0.27 -0.04 -0.11 -0.06 0.09 0.20 -0.03 0.01 0.04
20 1 0.00 0.04 0.31 0.19 -0.09 0.19 0.03 -0.02 -0.03
21 1 -0.11 0.13 0.21 -0.09 0.21 -0.05 -0.01 0.02 -0.01
22 1 0.05 0.05 -0.09 -0.17 -0.05 -0.08 -0.02 0.00 -0.01
23 1 0.08 0.02 0.06 0.52 -0.04 0.21 0.03 0.00 0.01
24 1 0.00 0.06 0.06 -0.03 0.22 -0.17 0.01 -0.26 0.15
25 1 0.05 -0.02 0.13 0.11 -0.05 0.11 -0.11 0.06 -0.15
26 1 0.04 0.13 -0.06 0.12 -0.07 0.25 -0.10 -0.03 -0.15
27 1 -0.04 0.16 -0.20 0.04 0.06 -0.11 -0.01 -0.12 0.15
28 1 0.03 0.01 -0.03 0.01 -0.02 -0.01 0.35 0.27 0.06
29 1 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.07 -0.13 -0.03
30 1 -0.04 0.08 0.02 -0.03 0.08 0.02 -0.29 0.56 0.14
31 8 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00
32 1 -0.01 0.00 -0.04 -0.05 -0.01 0.02 -0.22 -0.04 0.03
33 6 0.02 0.00 0.00 0.03 0.01 0.00 0.03 -0.01 0.00
34 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 0.02 0.02
35 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 0.03 0.00
36 1 0.02 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.00
49 50 51
A A A
Frequencies -- 1127.4793 1136.5969 1149.6547
Red. masses -- 1.9973 1.8547 1.5340
Frc consts -- 1.4959 1.4117 1.1945
IR Inten -- 6.5089 57.2076 34.9868
Dip. str. -- 23.0308 200.7958 121.4073
Rot. str. -- -23.9990 -38.0795 7.4574
E-M angle -- 130.1941 102.4253 82.2631
1 6 -0.05 -0.04 -0.03 -0.05 -0.03 -0.01 0.02 0.04 0.02
2 6 0.05 0.02 -0.03 0.06 0.02 -0.04 -0.02 -0.02 0.00
3 6 -0.01 -0.02 0.07 -0.02 -0.05 0.09 0.02 0.00 -0.01
4 6 -0.06 0.02 -0.03 -0.08 0.10 -0.05 -0.01 0.01 0.01
5 6 0.12 0.01 -0.04 0.14 -0.08 -0.02 0.01 -0.02 0.00
6 6 -0.01 -0.05 0.05 -0.03 0.04 0.01 0.04 0.01 -0.04
7 8 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00
8 7 0.02 0.08 -0.07 -0.02 -0.03 -0.01 0.06 -0.08 0.04
9 6 -0.02 -0.05 0.06 0.02 0.04 0.01 -0.10 0.08 -0.01
10 6 -0.09 -0.02 0.00 0.04 0.01 0.01 -0.06 -0.02 0.00
11 6 0.05 0.04 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00
12 6 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00
13 6 -0.08 0.03 0.01 0.03 -0.01 0.00 -0.02 0.00 0.00
14 6 0.00 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00
15 6 0.00 -0.05 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00
16 1 0.04 0.00 0.03 0.31 0.00 0.28 0.02 -0.04 0.08
17 1 0.03 -0.04 0.16 -0.23 0.00 -0.09 -0.04 0.03 -0.18
18 1 -0.21 -0.04 0.01 -0.15 -0.04 -0.01 0.16 0.00 -0.04
19 1 0.24 -0.03 -0.01 -0.05 0.04 0.12 -0.22 0.02 0.02
20 1 0.03 -0.02 0.02 0.03 -0.02 0.44 -0.05 0.03 0.13
21 1 0.02 0.01 -0.11 0.04 0.06 -0.40 0.02 -0.03 -0.01
22 1 0.03 -0.04 0.08 -0.21 -0.07 -0.01 -0.17 0.01 -0.09
23 1 -0.18 0.03 -0.21 0.24 0.00 -0.06 0.15 -0.02 0.10
24 1 -0.01 0.24 -0.15 0.02 -0.17 0.04 -0.01 0.06 0.06
25 1 0.10 -0.06 0.14 -0.08 0.05 -0.15 0.17 0.13 -0.39
26 1 0.09 0.02 0.15 -0.06 -0.07 -0.05 0.18 -0.30 0.41
27 1 0.02 0.11 -0.14 0.01 -0.12 0.13 0.10 -0.01 -0.39
28 1 0.31 0.35 0.06 -0.12 -0.13 -0.01 0.08 0.11 0.03
29 1 0.15 -0.07 -0.02 -0.06 0.02 0.01 0.04 0.00 0.00
30 1 -0.18 0.26 0.07 0.06 -0.10 -0.03 -0.01 -0.02 0.00
31 8 0.04 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00
32 1 0.33 -0.09 -0.06 -0.14 0.04 0.02 0.23 -0.04 -0.02
33 6 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.02 -0.02 0.00
34 1 -0.08 0.01 0.02 0.04 -0.01 -0.01 -0.04 0.00 0.01
35 1 -0.08 0.02 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01
36 1 0.11 0.05 0.01 -0.05 -0.02 0.00 0.06 0.03 0.00
52 53 54
A A A
Frequencies -- 1156.7719 1168.6059 1170.7547
Red. masses -- 1.9022 1.7675 1.2730
Frc consts -- 1.4997 1.4221 1.0281
IR Inten -- 22.9218 17.4625 1.0931
Dip. str. -- 79.0510 59.6137 3.7247
Rot. str. -- -50.8211 32.2637 0.2657
E-M angle -- 126.0542 29.0300 87.0974
1 6 -0.01 -0.10 0.03 0.03 0.01 0.03 0.00 0.00 0.00
2 6 0.00 0.07 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00
3 6 -0.02 -0.05 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00
4 6 0.01 0.01 0.00 -0.01 0.05 0.02 0.00 0.00 0.00
5 6 0.02 0.00 0.00 0.02 -0.06 0.01 0.00 0.00 0.00
6 6 -0.06 0.15 -0.08 0.06 0.07 -0.07 0.00 0.00 0.00
7 8 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00
8 7 0.06 -0.07 0.07 -0.02 0.00 0.09 0.00 0.00 0.00
9 6 -0.07 -0.01 -0.07 0.05 -0.06 -0.09 0.00 0.00 0.00
10 6 0.01 0.01 0.03 -0.09 -0.02 0.01 0.00 0.00 0.00
11 6 -0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00
12 6 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00
13 6 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
14 6 0.00 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.00
15 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
16 1 0.07 0.11 -0.07 0.00 0.00 0.02 0.00 0.00 0.00
17 1 0.11 -0.08 0.39 -0.02 0.01 -0.06 0.00 0.00 0.00
18 1 -0.28 -0.05 0.02 0.18 -0.07 -0.09 -0.01 0.00 0.00
19 1 0.36 -0.01 0.08 -0.18 0.05 0.10 0.01 0.00 -0.01
20 1 0.15 -0.09 -0.24 0.03 -0.03 0.11 0.00 0.00 0.00
21 1 -0.04 0.09 0.04 -0.01 0.03 0.04 0.00 0.00 0.00
22 1 0.12 -0.04 0.12 -0.26 -0.03 -0.08 0.01 0.00 0.00
23 1 -0.23 0.05 -0.24 0.15 -0.01 0.00 0.00 0.00 0.00
24 1 0.00 0.01 0.11 0.03 0.00 0.01 0.00 0.00 0.00
25 1 0.14 -0.03 0.09 -0.08 -0.13 0.43 0.00 0.01 -0.02
26 1 0.12 0.03 0.13 -0.09 0.33 -0.35 0.00 -0.01 0.01
27 1 -0.01 0.17 -0.33 -0.12 0.14 0.14 0.01 -0.01 0.00
28 1 -0.13 -0.14 -0.01 0.08 0.11 0.03 0.00 0.00 0.00
29 1 -0.04 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00
30 1 0.07 -0.11 -0.03 0.03 -0.12 -0.03 0.00 0.00 0.02
31 8 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.06
32 1 0.05 -0.01 0.03 0.39 -0.06 -0.04 -0.02 0.00 0.01
33 6 0.00 0.02 0.00 -0.03 -0.04 -0.02 0.00 0.03 -0.13
34 1 0.04 -0.01 -0.01 -0.04 0.02 0.04 0.61 0.20 0.20
35 1 0.03 -0.02 0.01 -0.11 0.00 0.00 -0.59 -0.28 0.14
36 1 -0.06 -0.02 0.00 0.13 0.06 0.03 0.01 -0.07 0.28
55 56 57
A A A
Frequencies -- 1197.5655 1205.7897 1229.9066
Red. masses -- 1.1364 1.4331 1.8606
Frc consts -- 0.9603 1.2276 1.6583
IR Inten -- 5.8433 13.2466 10.1528
Dip. str. -- 19.4656 43.8268 32.9321
Rot. str. -- -0.7812 1.5716 21.5463
E-M angle -- 92.9427 86.0244 23.2964
1 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.05 -0.02
2 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.09 0.00
3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.07 -0.02
4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.05
5 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.03 0.02 -0.02
6 6 0.00 0.00 -0.01 0.01 0.02 0.03 0.06 0.07 0.12
7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
8 7 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.05 -0.06 -0.06
9 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.04 0.07 0.05
10 6 -0.02 -0.02 0.00 0.05 0.01 0.00 -0.04 0.02 -0.01
11 6 -0.04 -0.04 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00
12 6 0.07 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00
13 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.01
14 6 0.01 0.00 0.00 -0.04 0.07 0.02 -0.05 0.01 0.00
15 6 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01
16 1 0.01 -0.01 0.02 0.00 0.03 -0.04 -0.08 0.11 -0.23
17 1 0.01 0.00 -0.02 -0.04 -0.01 0.03 -0.21 0.00 -0.04
18 1 0.02 0.00 0.00 -0.07 0.00 0.01 0.18 -0.12 -0.12
19 1 -0.03 0.00 0.00 0.09 0.00 0.01 -0.01 0.08 0.16
20 1 -0.01 0.00 0.02 0.03 -0.01 -0.05 0.15 -0.11 -0.21
21 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.07 0.09 0.26
22 1 -0.03 0.00 -0.01 0.08 0.00 0.05 -0.07 -0.03 0.03
23 1 0.02 0.00 0.01 -0.04 0.01 -0.03 -0.20 0.03 -0.23
24 1 0.00 0.04 0.01 0.01 -0.08 -0.02 0.03 -0.19 -0.12
25 1 0.02 -0.02 0.05 -0.03 0.04 -0.11 -0.11 0.10 -0.25
26 1 0.01 0.04 0.00 -0.03 -0.08 0.01 -0.10 -0.18 -0.04
27 1 -0.01 0.04 -0.04 0.02 -0.09 0.07 0.06 -0.23 0.21
28 1 -0.31 -0.35 -0.07 -0.07 -0.08 -0.02 -0.06 -0.07 -0.02
29 1 0.72 -0.09 -0.05 -0.03 -0.02 0.00 0.15 -0.03 -0.02
30 1 -0.15 0.37 0.09 0.10 -0.28 -0.07 -0.02 0.06 0.02
31 8 0.00 0.01 0.00 0.02 0.06 0.01 0.05 -0.03 -0.01
32 1 -0.18 0.03 0.03 -0.03 0.02 0.00 0.25 -0.02 -0.05
33 6 0.01 -0.02 -0.01 0.02 -0.13 -0.03 -0.04 0.03 0.01
34 1 -0.06 0.02 0.02 -0.35 0.12 0.13 0.12 -0.05 -0.04
35 1 -0.07 0.03 -0.01 -0.35 0.16 -0.03 0.12 -0.06 0.00
36 1 0.09 0.03 0.00 0.63 0.27 0.03 -0.16 -0.06 -0.01
58 59 60
A A A
Frequencies -- 1250.0929 1272.2915 1289.4821
Red. masses -- 2.1192 1.4711 2.8859
Frc consts -- 1.9512 1.4031 2.8272
IR Inten -- 137.8565 13.4178 118.2867
Dip. str. -- 439.9387 42.0729 365.9552
Rot. str. -- 40.2598 -39.0081 2.6037
E-M angle -- 71.2519 137.1555 85.6466
1 6 0.03 0.01 -0.05 0.02 0.02 0.04 -0.02 -0.06 0.02
2 6 -0.03 0.04 0.05 0.00 0.02 -0.03 0.01 0.01 -0.01
3 6 0.00 -0.05 -0.04 0.00 -0.09 0.02 0.00 0.06 0.00
4 6 -0.01 -0.01 0.08 0.01 0.04 -0.04 -0.01 -0.02 -0.01
5 6 0.13 0.00 -0.05 -0.08 0.03 0.02 -0.04 -0.03 0.03
6 6 -0.11 -0.02 0.05 0.04 -0.01 -0.03 0.16 0.11 0.02
7 8 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.00 0.00 -0.02
8 7 0.03 0.02 0.01 0.00 0.00 0.01 -0.04 -0.05 -0.01
9 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 0.04 0.01
10 6 0.00 -0.05 -0.02 -0.04 -0.06 -0.01 -0.14 -0.13 -0.03
11 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.00
12 6 -0.03 0.04 0.01 -0.01 0.03 0.01 -0.02 0.09 0.02
13 6 0.01 -0.04 -0.01 0.00 -0.02 -0.01 0.02 -0.07 -0.02
14 6 0.12 -0.04 -0.01 0.06 -0.02 -0.01 0.17 -0.08 -0.03
15 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00
16 1 0.06 0.03 -0.04 -0.09 -0.01 -0.04 0.03 0.05 -0.01
17 1 -0.06 0.04 -0.04 -0.10 0.02 -0.18 -0.11 -0.04 0.04
18 1 0.44 -0.07 -0.10 0.12 -0.09 -0.10 -0.36 0.05 0.09
19 1 -0.22 0.09 0.11 -0.32 0.09 0.17 0.41 -0.08 -0.09
20 1 0.09 -0.07 -0.19 0.12 -0.10 0.23 -0.07 0.06 -0.17
21 1 -0.08 0.07 0.31 0.02 0.02 -0.18 0.00 -0.01 0.07
22 1 -0.39 0.02 -0.20 0.48 -0.11 0.40 -0.10 0.03 -0.11
23 1 -0.16 0.01 -0.15 -0.25 0.09 -0.34 0.26 -0.06 0.29
24 1 -0.01 0.06 0.05 0.00 0.03 -0.01 0.03 -0.06 -0.13
25 1 0.05 -0.02 0.05 0.01 0.00 0.00 -0.07 0.04 -0.06
26 1 0.04 0.06 0.03 0.00 0.01 -0.01 -0.06 -0.10 -0.04
27 1 -0.01 0.08 -0.11 0.00 0.00 -0.01 0.02 -0.13 0.14
28 1 0.07 0.10 0.01 0.09 0.11 0.03 0.17 0.22 0.05
29 1 -0.09 0.05 0.02 0.02 0.03 0.00 0.06 0.09 0.02
30 1 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.08 0.19 0.05
31 8 -0.09 0.05 0.02 -0.04 0.02 0.01 -0.09 0.05 0.02
32 1 -0.30 0.04 0.02 -0.11 0.01 0.01 -0.05 0.00 0.00
33 6 0.06 -0.02 -0.01 0.02 0.00 0.00 0.06 0.00 0.00
34 1 -0.13 0.06 0.03 -0.05 0.02 0.01 -0.14 0.05 0.01
35 1 -0.14 0.06 0.01 -0.05 0.02 0.01 -0.14 0.05 0.02
36 1 0.11 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.04 -0.01
61 62 63
A A A
Frequencies -- 1302.7751 1315.0811 1345.6882
Red. masses -- 1.4103 1.5883 1.4285
Frc consts -- 1.4103 1.6184 1.5242
IR Inten -- 49.5314 61.0132 3.4153
Dip. str. -- 151.6766 185.0881 10.1248
Rot. str. -- -81.1215 6.1970 17.5071
E-M angle -- 162.3161 63.2292 62.4241
1 6 -0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01
2 6 0.06 0.07 0.02 -0.02 -0.01 0.00 0.00 -0.03 0.01
3 6 -0.04 -0.02 -0.02 0.01 0.01 0.00 -0.04 0.01 -0.05
4 6 0.05 -0.02 0.02 -0.02 0.01 -0.01 0.14 0.00 0.10
5 6 -0.06 0.02 0.01 0.01 -0.01 0.00 -0.03 0.02 0.00
6 6 0.05 -0.07 -0.05 -0.01 0.06 0.02 0.02 0.01 0.01
7 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02
8 7 0.01 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00
9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00
10 6 0.02 -0.03 0.00 0.02 -0.12 -0.03 -0.01 -0.01 0.00
11 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
12 6 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00
13 6 -0.01 0.01 0.00 -0.04 0.02 0.01 0.00 0.00 0.00
14 6 -0.02 0.04 0.01 0.01 0.14 0.03 0.01 0.00 0.00
15 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00
16 1 0.46 -0.05 0.45 -0.12 0.03 -0.14 -0.04 -0.02 -0.01
17 1 -0.40 0.02 -0.31 0.10 -0.01 0.11 0.04 -0.01 0.05
18 1 -0.17 0.05 0.07 0.04 -0.01 -0.02 -0.17 0.02 0.07
19 1 0.04 0.07 0.13 0.04 -0.03 -0.04 0.11 -0.06 -0.15
20 1 0.11 -0.05 -0.26 -0.03 0.02 0.05 -0.05 0.05 0.51
21 1 -0.09 0.10 0.20 0.03 -0.03 -0.04 0.00 0.03 -0.31
22 1 -0.07 0.02 -0.09 0.01 -0.01 0.02 -0.33 0.10 -0.30
23 1 -0.10 0.01 -0.02 0.07 -0.01 0.04 -0.37 0.09 -0.41
24 1 -0.01 0.06 0.02 0.00 -0.03 0.01 0.01 0.00 -0.03
25 1 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01
26 1 0.02 0.04 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01
27 1 -0.01 0.04 -0.03 0.00 -0.01 0.00 0.01 -0.02 0.00
28 1 0.07 0.08 0.03 0.24 0.31 0.06 0.02 0.02 0.00
29 1 0.10 -0.03 -0.01 0.42 -0.09 -0.04 0.02 0.00 0.00
30 1 0.02 -0.08 -0.02 0.13 -0.41 -0.10 0.00 -0.01 0.00
31 8 0.02 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.00 0.00
32 1 -0.13 0.02 0.02 -0.54 0.07 0.06 -0.01 0.00 0.00
33 6 -0.02 0.01 0.00 -0.03 0.02 0.01 0.00 0.00 0.00
34 1 0.05 -0.02 -0.01 0.12 -0.05 -0.04 0.00 0.00 0.00
35 1 0.05 -0.02 0.00 0.12 -0.06 0.00 0.00 0.00 0.00
36 1 -0.02 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.00
64 65 66
A A A
Frequencies -- 1364.5411 1365.1473 1376.8529
Red. masses -- 2.6667 1.7924 1.4458
Frc consts -- 2.9255 1.9681 1.6149
IR Inten -- 32.1529 1.9729 2.1636
Dip. str. -- 94.0029 5.7654 6.2691
Rot. str. -- -1.9237 11.7600 -11.3564
E-M angle -- 90.5653 66.0490 115.2965
1 6 0.02 0.00 0.04 -0.04 0.00 -0.06 -0.12 0.02 -0.10
2 6 0.10 -0.02 -0.03 -0.10 0.03 0.02 0.06 -0.03 0.04
3 6 -0.01 0.00 -0.07 -0.01 0.01 0.11 0.00 -0.02 -0.07
4 6 -0.03 0.00 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.00
5 6 0.03 0.00 -0.01 -0.04 0.01 0.02 -0.02 0.00 0.00
6 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.03 0.01
7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00
8 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00
9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00
10 6 -0.07 0.08 0.02 -0.04 0.04 0.01 0.00 -0.01 0.00
11 6 -0.12 -0.12 -0.02 -0.07 -0.06 -0.01 0.00 0.00 0.00
12 6 0.13 0.01 0.00 0.07 0.01 0.00 -0.01 0.00 0.00
13 6 -0.05 0.13 0.03 -0.02 0.07 0.02 0.00 -0.01 0.00
14 6 -0.05 -0.12 -0.03 -0.03 -0.07 -0.02 0.00 0.00 0.00
15 6 0.17 -0.02 -0.01 0.09 -0.01 -0.01 -0.01 0.00 0.00
16 1 -0.22 -0.02 -0.14 0.29 0.00 0.21 0.26 -0.04 0.27
17 1 -0.09 0.00 -0.09 0.16 -0.01 0.13 0.54 -0.04 0.48
18 1 -0.44 0.12 0.15 0.49 -0.15 -0.18 0.07 0.05 0.06
19 1 -0.24 0.06 0.09 0.19 -0.04 -0.07 -0.33 0.06 0.03
20 1 -0.04 0.02 0.16 0.08 -0.04 -0.29 0.04 -0.01 0.19
21 1 -0.10 0.09 0.38 0.11 -0.10 -0.46 -0.07 0.02 0.30
22 1 0.00 -0.03 0.06 -0.02 0.03 -0.09 0.07 -0.04 0.10
23 1 0.02 -0.01 0.04 -0.02 0.01 -0.02 -0.01 0.01 -0.02
24 1 0.00 0.01 -0.01 0.00 0.04 -0.05 0.00 0.04 -0.07
25 1 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01
26 1 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.05 -0.01
27 1 0.00 0.00 0.00 0.01 -0.04 0.04 0.02 -0.06 0.04
28 1 0.23 0.29 0.06 0.12 0.16 0.03 -0.01 0.00 -0.01
29 1 0.01 0.03 0.00 0.00 0.02 0.00 0.01 0.00 0.00
30 1 0.09 -0.20 -0.05 0.05 -0.09 -0.02 0.00 0.01 0.00
31 8 -0.03 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00
32 1 -0.24 0.03 0.03 -0.13 0.02 0.01 0.02 0.00 0.00
33 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00
34 1 -0.06 0.02 0.01 -0.04 0.01 0.01 0.00 0.00 0.00
35 1 -0.06 0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.00
36 1 0.07 0.02 0.00 0.04 0.01 0.00 -0.01 0.00 0.00
67 68 69
A A A
Frequencies -- 1382.1497 1456.5401 1459.4933
Red. masses -- 1.5070 1.2471 1.0896
Frc consts -- 1.6962 1.5589 1.3675
IR Inten -- 1.0792 7.8520 20.2257
Dip. str. -- 3.1150 21.5063 55.2853
Rot. str. -- 12.2564 -29.4839 -21.9877
E-M angle -- 18.3409 154.9295 111.5871
1 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.12 0.03 0.07 0.00 0.00 0.01 0.02 0.01 0.00
3 6 0.07 -0.02 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01
4 6 -0.06 0.02 0.00 0.00 0.00 0.00 -0.05 -0.03 0.05
5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00
6 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01
7 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00
8 7 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00
9 6 -0.01 -0.01 0.00 0.05 -0.04 0.07 0.00 0.01 -0.01
10 6 0.00 0.01 0.00 -0.03 0.04 0.01 -0.01 0.01 0.00
11 6 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00
12 6 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00
13 6 0.00 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00
14 6 -0.01 -0.01 0.00 0.05 0.02 0.00 0.01 0.00 0.00
15 6 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00
16 1 0.21 -0.03 0.15 0.02 0.03 0.00 -0.01 0.00 0.00
17 1 -0.21 0.02 -0.05 0.03 -0.01 -0.02 0.00 0.00 -0.01
18 1 0.18 -0.03 -0.02 -0.01 -0.05 -0.01 -0.04 -0.09 -0.02
19 1 0.54 -0.11 -0.19 0.00 0.00 -0.05 -0.07 0.02 -0.08
20 1 -0.14 0.06 0.50 0.01 0.00 0.00 -0.03 -0.01 -0.06
21 1 0.00 -0.02 0.27 0.00 -0.01 0.00 -0.01 0.04 0.00
22 1 0.22 -0.01 0.22 0.01 0.01 0.00 0.29 0.60 -0.22
23 1 0.08 -0.03 -0.07 0.01 -0.01 0.00 0.41 -0.21 -0.49
24 1 0.01 -0.05 0.04 0.00 0.19 -0.15 -0.01 0.07 -0.03
25 1 0.01 0.00 -0.01 -0.41 0.04 -0.47 0.01 0.00 0.05
26 1 0.01 0.02 0.01 -0.19 0.10 -0.24 0.01 -0.03 0.02
27 1 0.00 0.02 -0.02 0.02 0.52 -0.28 0.00 -0.04 0.04
28 1 0.01 0.02 0.01 -0.05 -0.09 -0.02 -0.01 -0.02 0.00
29 1 -0.01 0.00 0.00 0.04 -0.03 -0.01 0.01 -0.01 0.00
30 1 0.00 0.00 0.00 0.05 -0.15 -0.04 0.01 -0.03 -0.01
31 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
32 1 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00
33 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 -0.06 -0.02 -0.05 -0.01 -0.01 -0.01
35 1 0.00 0.00 0.00 -0.05 -0.04 0.04 -0.01 -0.01 0.01
36 1 0.01 0.00 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00
70 71 72
A A A
Frequencies -- 1463.4674 1475.4029 1477.8220
Red. masses -- 1.6273 1.1872 1.0893
Frc consts -- 2.0535 1.5227 1.4017
IR Inten -- 43.9963 33.5303 8.2624
Dip. str. -- 119.9335 90.6639 22.3044
Rot. str. -- -83.8657 79.4804 -1.0187
E-M angle -- 140.1132 32.4264 93.0417
1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 -0.03 0.05
2 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.00
3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01
4 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00
5 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00
6 6 -0.01 -0.03 -0.02 0.03 0.00 0.02 0.00 -0.01 0.01
7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00
9 6 0.00 0.05 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00
10 6 -0.06 0.10 0.03 0.01 0.02 0.00 -0.01 0.00 0.00
11 6 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
12 6 -0.03 -0.05 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00
13 6 -0.05 0.05 0.01 -0.01 0.03 0.01 0.00 0.00 0.00
14 6 0.12 0.05 0.01 0.01 0.00 0.00 0.01 0.00 0.00
15 6 -0.02 -0.07 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00
16 1 0.02 0.02 0.01 0.01 0.01 0.00 0.24 0.59 -0.19
17 1 -0.02 0.00 -0.07 0.04 -0.01 0.03 0.42 -0.18 -0.50
18 1 -0.03 -0.10 -0.02 0.08 0.21 0.05 0.02 0.08 0.03
19 1 0.01 0.00 -0.11 0.04 -0.02 0.22 0.06 -0.02 0.06
20 1 0.01 0.00 0.03 -0.03 0.00 -0.01 0.17 -0.01 0.07
21 1 0.01 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.17 0.04
22 1 -0.04 -0.12 0.05 0.01 0.04 -0.02 0.01 0.02 0.00
23 1 -0.08 0.04 0.09 0.02 -0.01 -0.04 0.02 -0.01 -0.02
24 1 -0.03 0.32 -0.21 0.03 -0.42 0.28 0.00 -0.03 0.03
25 1 0.14 0.00 0.33 0.12 -0.01 -0.13 0.03 0.00 0.00
26 1 -0.01 -0.21 0.03 0.10 0.21 0.07 0.02 0.03 0.02
27 1 0.06 -0.37 0.15 -0.07 0.08 0.00 -0.01 0.00 0.02
28 1 -0.12 -0.21 -0.04 0.03 0.01 0.00 -0.01 -0.01 0.00
29 1 0.09 -0.07 -0.02 0.10 -0.03 -0.01 -0.02 0.00 0.00
30 1 0.11 -0.36 -0.09 0.06 -0.13 -0.03 -0.01 0.00 0.00
31 8 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00
32 1 0.02 -0.09 -0.02 0.09 -0.01 -0.01 -0.02 0.00 0.00
33 6 0.04 0.03 0.00 0.07 0.02 0.00 -0.01 0.00 0.00
34 1 -0.21 -0.06 -0.13 -0.38 0.00 -0.11 0.05 -0.01 0.01
35 1 -0.19 -0.11 0.11 -0.37 -0.05 0.14 0.05 0.00 -0.01
36 1 -0.16 -0.10 -0.01 -0.33 -0.23 -0.04 0.04 0.03 0.01
73 74 75
A A A
Frequencies -- 1486.3466 1490.4803 1495.0536
Red. masses -- 1.4710 1.0455 1.0707
Frc consts -- 1.9147 1.3684 1.4100
IR Inten -- 34.3337 10.4576 14.5917
Dip. str. -- 92.1526 27.9907 38.9364
Rot. str. -- 63.3132 -0.0894 14.1979
E-M angle -- 19.3266 90.0702 75.4400
1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00
2 6 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.02 0.02
3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
6 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01
9 6 0.03 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.04
10 6 0.08 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
11 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.02 0.07 -0.03 0.00 0.00 0.00 -0.03 -0.06 0.02
17 1 0.02 -0.02 -0.09 0.00 0.00 0.00 -0.05 0.02 0.05
18 1 -0.09 -0.25 -0.06 0.00 0.00 0.00 -0.08 -0.23 -0.06
19 1 -0.06 0.03 -0.27 0.00 0.00 0.00 -0.07 0.03 -0.24
20 1 0.14 -0.01 0.03 0.00 0.00 0.00 0.34 -0.03 0.04
21 1 0.02 -0.14 0.04 0.00 0.00 0.00 0.03 -0.33 0.05
22 1 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00
23 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.03 0.00 0.02
24 1 -0.02 0.27 -0.17 0.00 0.00 0.00 0.01 -0.03 -0.01
25 1 -0.20 0.00 0.11 0.00 0.00 0.00 0.47 0.04 -0.23
26 1 -0.06 -0.22 -0.01 0.00 0.00 0.00 -0.11 0.44 -0.23
27 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.12 -0.25 -0.11
28 1 0.12 0.17 0.04 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00
30 1 -0.02 0.14 0.03 0.00 -0.01 0.02 0.00 0.00 0.00
31 8 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
32 1 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 0.00
33 6 0.06 -0.01 0.00 0.00 -0.01 0.06 0.00 0.00 0.00
34 1 -0.32 0.12 0.03 0.38 -0.28 -0.16 0.00 0.00 0.01
35 1 -0.33 0.13 0.05 -0.38 0.30 0.02 0.01 0.00 0.00
36 1 -0.37 -0.27 -0.06 -0.02 0.17 -0.70 0.00 0.00 0.00
76 77 78
A A A
Frequencies -- 1497.9148 1503.7142 1505.6365
Red. masses -- 1.0909 1.0874 1.0902
Frc consts -- 1.4421 1.4487 1.4561
IR Inten -- 10.9482 8.6216 2.2962
Dip. str. -- 29.1583 22.8734 6.0841
Rot. str. -- 24.3278 -10.5916 -0.1335
E-M angle -- 33.7130 102.6910 90.6242
1 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01
2 6 0.00 0.01 0.00 0.01 0.01 0.02 -0.02 -0.03 -0.04
3 6 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01
4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01
9 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.03 0.02
10 6 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.02 -0.01 0.00
11 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00
12 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.00
13 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00
14 6 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00
15 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00
16 1 -0.06 -0.12 0.04 0.02 0.05 -0.02 -0.04 -0.09 0.02
17 1 -0.10 0.04 0.09 0.04 -0.02 -0.04 -0.07 0.03 0.07
18 1 -0.04 -0.09 -0.03 -0.04 -0.14 -0.03 0.12 0.41 0.09
19 1 -0.03 0.02 -0.09 -0.05 0.02 -0.14 0.15 -0.05 0.42
20 1 0.48 -0.04 0.08 -0.14 0.01 -0.03 0.27 -0.02 0.07
21 1 0.04 -0.47 0.07 -0.01 0.14 -0.01 0.02 -0.27 0.02
22 1 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 0.07 -0.03
23 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.05 -0.02 -0.06
24 1 0.01 -0.18 0.12 0.00 0.01 -0.01 -0.01 0.12 -0.06
25 1 -0.28 -0.03 0.05 0.03 0.00 -0.03 -0.02 -0.01 0.18
26 1 0.23 -0.16 0.28 0.00 0.04 -0.01 -0.27 -0.21 -0.22
27 1 -0.19 0.25 0.21 0.00 -0.01 0.00 0.19 -0.14 -0.30
28 1 -0.02 -0.03 -0.01 0.01 0.04 0.01 0.02 0.03 0.01
29 1 0.00 -0.01 0.00 -0.04 0.02 0.01 0.00 0.01 0.00
30 1 0.01 -0.03 -0.01 -0.04 0.10 0.03 -0.01 0.04 0.01
31 8 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00
32 1 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.01
33 6 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 0.01 0.00
34 1 0.02 -0.09 -0.09 -0.14 -0.39 -0.46 -0.05 -0.09 -0.12
35 1 0.03 -0.12 0.04 -0.10 -0.57 0.25 -0.03 -0.14 0.06
36 1 0.10 0.07 0.01 0.24 0.18 0.04 0.05 0.04 0.01
79 80 81
A A A
Frequencies -- 1518.0681 1523.2792 1622.6396
Red. masses -- 2.1387 1.1389 5.6762
Frc consts -- 2.9039 1.5570 8.8054
IR Inten -- 78.7966 15.6014 100.8907
Dip. str. -- 207.0731 40.8595 248.0485
Rot. str. -- 21.6820 8.1492 -6.1629
E-M angle -- 80.3208 84.5196 91.2819
1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
2 6 0.00 -0.01 -0.01 0.01 0.02 0.02 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01
6 6 0.01 0.02 0.00 0.03 0.00 0.01 -0.01 0.03 0.01
7 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01
8 7 0.00 -0.02 0.01 0.01 0.06 -0.02 0.01 0.00 0.01
9 6 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00
10 6 -0.08 -0.09 -0.02 -0.03 -0.01 0.00 0.06 -0.27 -0.07
11 6 -0.01 0.12 0.03 0.00 0.02 0.00 0.10 0.23 0.05
12 6 0.18 -0.05 -0.02 0.04 -0.01 0.00 0.04 -0.16 -0.04
13 6 -0.07 -0.05 -0.01 -0.02 0.00 0.00 -0.09 0.34 0.08
14 6 -0.03 0.11 0.03 0.01 0.02 0.00 -0.01 -0.29 -0.07
15 6 0.10 -0.02 -0.01 0.01 -0.01 0.00 -0.09 0.14 0.04
16 1 -0.03 -0.04 0.00 0.02 0.03 0.00 -0.01 0.01 -0.01
17 1 -0.03 0.01 0.05 0.03 -0.01 -0.02 -0.01 0.00 0.01
18 1 0.02 0.10 0.02 -0.08 -0.24 -0.06 0.00 0.00 0.00
19 1 0.04 -0.01 0.10 -0.11 0.04 -0.25 0.01 0.00 0.00
20 1 0.04 0.00 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00
21 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00
22 1 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00
23 1 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00
24 1 -0.01 0.12 -0.09 0.04 -0.43 0.31 0.00 0.07 -0.05
25 1 0.04 0.02 -0.10 -0.12 -0.05 0.29 0.00 0.00 -0.01
26 1 0.10 0.11 0.06 -0.26 -0.32 -0.16 0.00 0.01 -0.01
27 1 -0.07 0.01 0.15 0.18 -0.01 -0.44 0.00 0.00 0.00
28 1 -0.34 -0.24 -0.05 -0.08 -0.07 -0.01 -0.30 -0.23 -0.05
29 1 -0.56 0.06 0.04 -0.10 0.01 0.01 -0.07 -0.16 -0.03
30 1 -0.17 0.14 0.04 -0.02 -0.02 0.00 0.25 -0.48 -0.12
31 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01
32 1 -0.35 0.04 0.03 -0.06 -0.01 0.01 0.20 0.11 0.02
33 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00
34 1 -0.16 0.03 -0.02 0.00 0.02 0.03 0.09 0.01 0.05
35 1 -0.15 0.01 0.05 0.00 0.03 -0.01 0.08 0.03 -0.05
36 1 -0.19 -0.13 -0.02 -0.03 -0.02 0.00 0.10 0.06 0.01
82 83 84
A A A
Frequencies -- 1651.8312 1746.1600 2990.2471
Red. masses -- 6.2459 12.0489 1.0547
Frc consts -- 10.0410 21.6454 5.5563
IR Inten -- 97.0124 303.9382 120.9271
Dip. str. -- 234.2982 694.3982 161.3332
Rot. str. -- -19.6175 -32.5438 -57.8530
E-M angle -- 118.1856 91.8490 101.2790
1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00
4 6 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.00 -0.01 0.00
5 6 -0.01 0.00 -0.01 0.27 0.23 0.71 0.00 0.00 0.00
6 6 -0.03 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 0.00
7 8 0.00 0.00 0.01 -0.17 -0.15 -0.47 0.00 0.00 0.00
8 7 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.05
10 6 0.24 -0.01 -0.01 0.01 0.03 0.02 0.00 0.00 0.00
11 6 -0.26 -0.14 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00
12 6 0.33 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
13 6 -0.16 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00
14 6 0.25 0.09 0.01 0.01 0.01 0.00 0.00 0.00 0.00
15 6 -0.35 0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00
16 1 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.00
18 1 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00
19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
20 1 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.00
21 1 0.00 0.00 0.00 -0.02 -0.03 0.03 -0.01 0.00 0.00
22 1 0.00 0.00 0.00 0.22 0.02 0.14 0.01 -0.01 -0.01
23 1 0.00 0.00 0.00 -0.05 0.01 -0.04 0.02 0.07 -0.01
24 1 0.00 0.08 -0.05 0.01 0.04 -0.04 0.00 0.00 0.00
25 1 0.00 0.00 -0.02 0.01 0.01 -0.07 -0.02 0.24 0.04
26 1 0.00 0.01 -0.01 -0.01 0.06 -0.01 0.68 -0.21 -0.61
27 1 0.00 0.00 0.01 0.00 0.02 0.01 -0.20 -0.05 -0.07
28 1 0.15 0.35 0.08 -0.01 -0.02 0.02 0.00 0.00 0.00
29 1 -0.37 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00
30 1 -0.12 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
31 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.41 -0.08 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00
33 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.07 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00
35 1 0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
36 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
85 86 87
A A A
Frequencies -- 3019.0507 3023.0838 3025.2231
Red. masses -- 1.0697 1.0684 1.0334
Frc consts -- 5.7445 5.7527 5.5722
IR Inten -- 7.6263 39.1413 76.7731
Dip. str. -- 10.0774 51.6526 101.2416
Rot. str. -- 4.7670 -17.9500 3.6219
E-M angle -- 80.1853 97.0937 89.0009
1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
2 6 0.00 -0.01 0.00 -0.02 -0.06 -0.02 0.00 0.00 0.00
3 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00
4 6 -0.03 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.01 -0.01 -0.01 0.03 -0.03 -0.05 0.00 0.00 0.00
17 1 0.00 0.00 0.00 -0.02 -0.07 0.01 0.00 0.00 0.00
18 1 0.00 0.00 -0.01 0.06 -0.12 0.28 0.00 0.00 -0.01
19 1 0.02 0.08 0.00 0.20 0.88 -0.01 -0.01 -0.02 0.00
20 1 -0.04 -0.25 0.02 -0.03 -0.23 0.02 0.00 0.00 0.00
21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 1 0.11 -0.14 -0.16 -0.03 0.03 0.04 0.00 0.00 0.00
23 1 0.26 0.88 -0.10 -0.04 -0.12 0.01 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 1 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00
27 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01
34 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.11 0.47 -0.46
35 1 0.00 0.00 0.00 0.00 0.01 0.02 0.16 0.21 0.61
36 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.17 -0.27 -0.07
88 89 90
A A A
Frequencies -- 3032.8649 3045.8041 3073.0528
Red. masses -- 1.0623 1.0616 1.0935
Frc consts -- 5.7570 5.8024 6.0845
IR Inten -- 59.6171 24.2002 72.2689
Dip. str. -- 78.4196 31.6974 93.8185
Rot. str. -- 11.9402 -0.6238 -0.9884
E-M angle -- 87.1812 90.7191 90.2030
1 6 0.00 0.00 0.00 -0.04 -0.03 0.04 0.01 -0.01 -0.02
2 6 -0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.05 -0.07
3 6 0.03 -0.06 0.01 0.00 0.00 0.00 -0.02 0.00 0.00
4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.37 -0.35 -0.44 -0.15 0.13 0.18
17 1 -0.01 -0.04 0.00 0.13 0.69 -0.08 -0.01 -0.05 0.00
18 1 0.05 -0.08 0.20 0.04 -0.07 0.19 0.19 -0.30 0.81
19 1 0.03 0.15 -0.01 -0.01 -0.06 0.00 -0.07 -0.29 -0.01
20 1 0.13 0.79 -0.06 0.00 -0.01 0.00 -0.01 -0.07 0.00
21 1 -0.46 -0.09 -0.07 0.01 0.00 0.00 0.19 0.03 0.03
22 1 0.06 -0.07 -0.08 0.00 0.00 0.00 -0.01 0.01 0.02
23 1 0.05 0.17 -0.02 0.00 0.00 0.00 0.01 0.02 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
26 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01
27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
91 92 93
A A A
Frequencies -- 3081.1824 3087.1071 3091.6199
Red. masses -- 1.1012 1.0797 1.1067
Frc consts -- 6.1594 6.0628 6.2325
IR Inten -- 61.8027 43.8660 50.8039
Dip. str. -- 80.0198 56.6870 65.5569
Rot. str. -- -30.3308 10.5954 -3.1724
E-M angle -- 97.4096 86.3541 90.5211
1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.07 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.06 -0.06 -0.01 0.00 0.00 0.00
10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.07 -0.06 -0.08 -0.01 0.01 0.02 0.00 0.00 0.00
17 1 -0.02 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 0.00
18 1 -0.02 0.02 -0.07 0.00 0.00 0.01 0.00 0.00 0.00
19 1 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 1 0.06 0.44 -0.04 0.00 0.01 0.00 0.00 0.00 0.00
21 1 0.83 0.14 0.14 0.02 0.00 0.00 0.00 0.00 0.00
22 1 0.03 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00
23 1 0.02 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
25 1 0.00 -0.02 0.00 -0.01 0.77 0.11 0.00 0.00 0.00
26 1 0.00 0.00 0.00 -0.21 0.06 0.19 0.00 0.00 0.00
27 1 0.01 0.00 0.01 -0.48 -0.17 -0.22 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.09
34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.51 -0.47
35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.25 -0.64
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02
94 95 96
A A A
Frequencies -- 3092.3517 3105.5479 3132.6192
Red. masses -- 1.1046 1.0942 1.1031
Frc consts -- 6.2235 6.2176 6.3781
IR Inten -- 38.9360 28.3193 27.4723
Dip. str. -- 50.2308 36.3791 34.9860
Rot. str. -- 3.4538 -3.7114 15.1569
E-M angle -- 88.6666 92.1932 80.6228
1 6 0.02 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
4 6 0.00 0.00 0.00 0.03 -0.06 -0.05 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 -0.03
10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.38 0.33 0.44 0.01 -0.01 -0.01 0.00 0.00 0.00
17 1 0.15 0.67 -0.09 0.00 0.01 0.00 0.00 0.00 0.00
18 1 -0.03 0.04 -0.11 0.00 0.01 -0.02 0.00 0.00 0.00
19 1 0.04 0.16 0.00 0.00 0.01 0.00 0.00 0.00 0.00
20 1 0.01 0.08 0.00 0.01 0.09 -0.01 0.00 0.00 0.00
21 1 0.08 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
22 1 0.01 -0.01 -0.01 -0.46 0.51 0.67 0.00 0.00 0.00
23 1 0.00 0.01 0.00 0.08 0.24 -0.04 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00
25 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.57 0.09
26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03
27 1 0.01 0.00 0.01 0.00 0.00 0.00 0.71 0.23 0.31
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
97 98 99
A A A
Frequencies -- 3155.8724 3185.3130 3210.8767
Red. masses -- 1.1010 1.0881 1.0925
Frc consts -- 6.4606 6.5045 6.6364
IR Inten -- 26.7251 15.2076 18.6837
Dip. str. -- 33.7837 19.0465 23.2138
Rot. str. -- 0.1687 -1.0617 2.0574
E-M angle -- 89.9388 92.2647 87.1202
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 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 -0.02 0.02 0.00 -0.06 0.05 0.01
12 6 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.01 0.03 0.01
13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.24 -0.20 -0.06 0.72 -0.58 -0.17
29 1 0.00 -0.01 0.00 0.15 0.89 0.21 -0.05 -0.27 -0.06
30 1 0.03 0.01 0.00 -0.15 -0.06 -0.01 0.15 0.06 0.01
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.01
33 6 -0.04 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00
34 1 -0.04 -0.14 0.16 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.05 -0.06 -0.20 0.00 0.00 0.00 0.00 0.00 0.00
36 1 0.51 -0.77 -0.21 0.01 -0.01 0.00 0.00 0.01 0.00
100 101 102
A A A
Frequencies -- 3218.4546 3227.5764 3575.0582
Red. masses -- 1.0899 1.0923 1.0749
Frc consts -- 6.6520 6.7042 8.0940
IR Inten -- 3.8278 10.3565 5.7538
Dip. str. -- 4.7447 12.8009 6.4207
Rot. str. -- 0.6108 0.1287 -13.2014
E-M angle -- 79.8780 88.3545 117.1292
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.03
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 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 0.01 0.00 0.00 0.00 0.00 0.00
12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.01 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.35 0.45
25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01
28 1 -0.03 0.02 0.01 -0.07 0.06 0.02 0.00 0.00 0.00
29 1 0.01 0.04 0.01 0.03 0.19 0.04 0.00 0.00 0.00
30 1 0.02 0.01 0.00 0.90 0.35 0.05 0.00 0.00 0.00
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 -0.15 -0.96 -0.23 0.00 0.04 0.01 0.00 0.00 0.00
33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00
35 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00
36 1 0.00 0.00 0.00 -0.01 0.01 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: 233.14158 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 1893.628716639.057496944.74714
X 0.99996 0.00462 0.00751
Y -0.00399 0.99661 -0.08214
Z -0.00787 0.08211 0.99659
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.04574 0.01305 0.01247
Zero-point vibrational energy 810552.5 (Joules/Mol)
193.72670 (Kcal/Mol)
Warning -- explicit consideration of 25 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 47.18 91.10 106.76 155.45 168.55
(Kelvin) 199.77 227.01 266.10 283.79 305.93
334.36 392.67 397.39 414.23 439.86
458.98 549.09 598.91 646.10 665.91
678.46 737.24 773.81 829.81 857.89
905.83 935.92 979.99 1006.41 1024.39
1125.52 1132.40 1177.01 1247.69 1264.57
1280.48 1308.87 1320.48 1383.30 1390.69
1410.88 1449.12 1457.68 1527.27 1542.31
1562.61 1564.31 1603.81 1622.19 1635.31
1654.09 1664.33 1681.36 1684.45 1723.03
1734.86 1769.56 1798.60 1830.54 1855.27
1874.40 1892.11 1936.14 1963.27 1964.14
1980.98 1988.60 2095.63 2099.88 2105.60
2122.77 2126.25 2138.52 2144.47 2151.05
2155.16 2163.51 2166.27 2184.16 2191.66
2334.61 2376.61 2512.33 4302.29 4343.74
4349.54 4352.62 4363.61 4382.23 4421.43
4433.13 4441.65 4448.15 4449.20 4468.19
4507.13 4540.59 4582.95 4619.73 4630.63
4643.76 5143.70
Zero-point correction= 0.308723 (Hartree/Particle)

Thermal correction to Energy= 0.325034
Thermal correction to Enthalpy= 0.325978
Thermal correction to Gibbs Free Energy= 0.265299
Sum of electronic and zero-point Energies= -749.863032
Sum of electronic and thermal Energies= -749.846721
Sum of electronic and thermal Enthalpies= -749.845777
Sum of electronic and thermal Free Energies= -749.906456
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 203.962 63.689 127.711
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 42.241
Rotational 0.889 2.981 32.834
Vibrational 202.184 57.727 52.635
Vibration 1 0.594 1.983 5.653
Vibration 2 0.597 1.972 4.351
Vibration 3 0.599 1.966 4.039
Vibration 4 0.606 1.943 3.304
Vibration 5 0.608 1.935 3.147
Vibration 6 0.614 1.915 2.820
Vibration 7 0.621 1.894 2.576
Vibration 8 0.631 1.860 2.278
Vibration 9 0.637 1.844 2.159
Vibration 10 0.644 1.822 2.021
Vibration 11 0.653 1.791 1.860
Vibration 12 0.676 1.723 1.578
Vibration 13 0.678 1.717 1.557
Vibration 14 0.685 1.696 1.486
Vibration 15 0.696 1.663 1.385
Vibration 16 0.705 1.637 1.315
Vibration 17 0.751 1.509 1.033
Vibration 18 0.779 1.435 0.905
Vibration 19 0.808 1.363 0.799
Vibration 20 0.820 1.332 0.758
Vibration 21 0.828 1.313 0.733
Vibration 22 0.867 1.223 0.628
Vibration 23 0.893 1.166 0.570
Vibration 24 0.933 1.082 0.491
Vibration 25 0.954 1.040 0.456
Q Log10(Q) Ln(Q)
Total Bot 0.936302-122 -122.028584 -280.981199
Total V=0 0.941675D+20 19.973901 45.991606
Vib (Bot) 0.200058-136 -136.698844 -314.760721
Vib (Bot) 1 0.631237D+01 0.800193 1.842512
Vib (Bot) 2 0.326009D+01 0.513230 1.181755
Vib (Bot) 3 0.277784D+01 0.443707 1.021674
Vib (Bot) 4 0.189645D+01 0.277941 0.639982
Vib (Bot) 5 0.174556D+01 0.241935 0.557076
Vib (Bot) 6 0.146491D+01 0.165811 0.381794
Vib (Bot) 7 0.128218D+01 0.107950 0.248565
Vib (Bot) 8 0.108412D+01 0.035078 0.080770
Vib (Bot) 9 0.101196D+01 0.005165 0.011893
Vib (Bot) 10 0.933087D+00 -0.030078 -0.069257
Vib (Bot) 11 0.846645D+00 -0.072299 -0.166474
Vib (Bot) 12 0.707063D+00 -0.150542 -0.346635
Vib (Bot) 13 0.697482D+00 -0.156467 -0.360279
Vib (Bot) 14 0.664988D+00 -0.177186 -0.407986
Vib (Bot) 15 0.620048D+00 -0.207575 -0.477959
Vib (Bot) 16 0.589621D+00 -0.229427 -0.528276
Vib (Bot) 17 0.473225D+00 -0.324932 -0.748184
Vib (Bot) 18 0.423024D+00 -0.373635 -0.860326
Vib (Bot) 19 0.382168D+00 -0.417745 -0.961894
Vib (Bot) 20 0.366629D+00 -0.435773 -1.003404
Vib (Bot) 21 0.357231D+00 -0.447051 -1.029372
Vib (Bot) 22 0.317199D+00 -0.498668 -1.148226
Vib (Bot) 23 0.295189D+00 -0.529900 -1.220140
Vib (Bot) 24 0.265070D+00 -0.576639 -1.327760
Vib (Bot) 25 0.251388D+00 -0.599656 -1.380758
Vib (V=0) 0.201206D+06 5.303641 12.212084
Vib (V=0) 1 0.683214D+01 0.834557 1.921638
Vib (V=0) 2 0.379821D+01 0.579579 1.334530
Vib (V=0) 3 0.332248D+01 0.521462 1.200712
Vib (V=0) 4 0.246125D+01 0.391156 0.900670
Vib (V=0) 5 0.231576D+01 0.364694 0.839738
Vib (V=0) 6 0.204789D+01 0.311307 0.716810
Vib (V=0) 7 0.187623D+01 0.273285 0.629262
Vib (V=0) 8 0.169387D+01 0.228879 0.527014
Vib (V=0) 9 0.162875D+01 0.211854 0.487811
Vib (V=0) 10 0.155861D+01 0.192737 0.443793
Vib (V=0) 11 0.148326D+01 0.171218 0.394245
Vib (V=0) 12 0.136599D+01 0.135447 0.311879
Vib (V=0) 13 0.135818D+01 0.132959 0.306149
Vib (V=0) 14 0.133199D+01 0.124501 0.286675
Vib (V=0) 15 0.129653D+01 0.112782 0.259691
Vib (V=0) 16 0.127308D+01 0.104856 0.241439
Vib (V=0) 17 0.118843D+01 0.074975 0.172637
Vib (V=0) 18 0.115494D+01 0.062560 0.144050
Vib (V=0) 19 0.112933D+01 0.052820 0.121622
Vib (V=0) 20 0.112001D+01 0.049223 0.113341
Vib (V=0) 21 0.111450D+01 0.047081 0.108409
Vib (V=0) 22 0.109213D+01 0.038273 0.088128
Vib (V=0) 23 0.108063D+01 0.033679 0.077548
Vib (V=0) 24 0.106592D+01 0.027723 0.063836
Vib (V=0) 25 0.105964D+01 0.025158 0.057928
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.139922D+09 8.145885 18.756593
Rotational 0.334484D+07 6.524375 15.022929
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000174 0.000001312 -0.000000275
2 6 -0.000000854 0.000000001 0.000000183
3 6 -0.000000448 0.000000042 -0.000000003
4 6 -0.000000678 -0.000000249 0.000000525
5 6 0.000000557 -0.000001407 -0.000000517
6 6 -0.000000507 -0.000001217 0.000002452
7 8 0.000000163 -0.000001240 0.000001021
8 7 -0.000000767 0.000000195 -0.000000627
9 6 -0.000002414 0.000000016 0.000001633
10 6 0.000000274 0.000001271 -0.000000015
11 6 0.000001200 -0.000000271 -0.000000813
12 6 0.000001412 -0.000000373 -0.000000299
13 6 0.000000725 -0.000001044 -0.000001825
14 6 0.000001068 0.000000968 0.000001852
15 6 -0.000000532 0.000000025 -0.000000844
16 1 -0.000000491 0.000000920 -0.000000480
17 1 0.000000415 0.000000423 -0.000000725
18 1 -0.000000456 0.000001299 -0.000000607
19 1 -0.000000913 0.000000989 0.000000229
20 1 0.000000311 -0.000000001 -0.000000128
21 1 -0.000000474 0.000000155 0.000000498
22 1 -0.000000051 -0.000001028 0.000000826
23 1 -0.000000639 -0.000000458 0.000001247
24 1 -0.000001286 0.000000299 0.000000825
25 1 -0.000001412 -0.000000228 0.000001515
26 1 -0.000000717 -0.000001009 0.000001297
27 1 -0.000000639 -0.000000565 0.000000980
28 1 0.000001085 -0.000000832 -0.000000686
29 1 0.000002030 -0.000000309 -0.000001326
30 1 0.000001687 0.000000340 -0.000000870
31 8 0.000000446 0.000000669 -0.000001932
32 1 -0.000000303 0.000000064 0.000000275
33 6 -0.000000042 -0.000000549 -0.000000576
34 1 0.000000896 0.000000930 -0.000001464
35 1 0.000001009 0.000000057 -0.000000647
36 1 0.000000173 0.000000804 -0.000000703
-------------------------------------------------------------------
Berny optimization.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00196 0.00253 0.00358 0.00398 0.00465
Eigenvalues --- 0.00521 0.00960 0.01308 0.01526 0.01661
Eigenvalues --- 0.01739 0.01811 0.01931 0.02055 0.02199
Eigenvalues --- 0.02265 0.02472 0.02533 0.02836 0.03176
Eigenvalues --- 0.03356 0.03644 0.03849 0.03964 0.03996
Eigenvalues --- 0.04441 0.04780 0.05460 0.05729 0.06110
Eigenvalues --- 0.06265 0.06355 0.07006 0.07220 0.07526
Eigenvalues --- 0.07766 0.08067 0.08651 0.08695 0.09254
Eigenvalues --- 0.09597 0.10268 0.10808 0.11179 0.11315
Eigenvalues --- 0.11988 0.12489 0.12812 0.13008 0.13559
Eigenvalues --- 0.16457 0.17075 0.17687 0.17867 0.18086
Eigenvalues --- 0.18382 0.18758 0.18972 0.19035 0.19698
Eigenvalues --- 0.21334 0.21505 0.22144 0.23390 0.24136
Eigenvalues --- 0.24496 0.25973 0.26785 0.27587 0.28410
Eigenvalues --- 0.28965 0.29752 0.31582 0.32539 0.32635
Eigenvalues --- 0.32706 0.32769 0.33035 0.33098 0.33183
Eigenvalues --- 0.33409 0.33498 0.33692 0.33884 0.33964
Eigenvalues --- 0.34219 0.34629 0.35153 0.35760 0.35961
Eigenvalues --- 0.36546 0.36866 0.37084 0.37215 0.39175
Eigenvalues --- 0.41817 0.45246 0.45659 0.46699 0.49034
Eigenvalues --- 0.52621 0.80746
Angle between quadratic step and forces= 74.06 degrees.
Linear search not attempted -- first point.
R1 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101
R2 2.94278 0.00000 0.00000 0.00000 0.00000 2.94278
R3 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118
R4 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115
R5 2.89431 0.00000 0.00000 0.00000 0.00000 2.89431
R6 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125
R7 2.07657 0.00000 0.00000 0.00000 0.00000 2.07656
R8 2.90648 0.00000 0.00000 0.00000 0.00000 2.90648
R9 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518
R10 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019
R11 2.87705 0.00000 0.00000 0.00000 0.00000 2.87705
R12 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664
R13 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959
R14 2.94098 0.00000 0.00000 0.00001 0.00001 2.94099
R15 2.31193 0.00000 0.00000 0.00000 0.00000 2.31193
R16 2.79314 0.00000 0.00000 -0.00001 -0.00001 2.79314
R17 2.89973 0.00000 0.00000 0.00001 0.00001 2.89973
R18 2.77163 0.00000 0.00000 0.00000 0.00000 2.77162
R19 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621
R20 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674
R21 2.08040 0.00000 0.00000 0.00000 0.00000 2.08040
R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467
R23 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986
R24 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520
R25 2.63096 0.00000 0.00000 0.00000 0.00000 2.63096
R26 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928
R27 2.64854 0.00000 0.00000 0.00000 0.00000 2.64854
R28 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308
R29 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284
R30 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690
R31 2.65365 0.00000 0.00000 0.00000 0.00000 2.65366
R32 2.59062 0.00000 0.00000 0.00000 0.00000 2.59061
R33 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854
R34 2.69719 0.00000 0.00000 0.00000 0.00000 2.69718
R35 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177
R36 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168
R37 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041
A1 2.00707 0.00000 0.00000 0.00000 0.00000 2.00707
A2 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904
A3 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413
A4 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238
A5 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047
A6 1.86494 0.00000 0.00000 0.00000 0.00000 1.86494
A7 1.93375 0.00000 0.00000 0.00000 0.00000 1.93374
A8 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839
A9 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043
A10 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570
A11 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590
A12 1.84784 0.00000 0.00000 0.00000 0.00000 1.84785
A13 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A14 1.90843 0.00000 0.00000 0.00000 0.00000 1.90843
A15 1.93702 0.00000 0.00000 0.00000 0.00000 1.93702
A16 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801
A17 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026
A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289
A19 1.98705 0.00000 0.00000 0.00001 0.00001 1.98706
A20 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790
A21 1.90710 0.00000 0.00000 0.00000 0.00000 1.90710
A22 1.87551 0.00000 0.00000 0.00000 0.00000 1.87551
A23 1.86760 0.00000 0.00000 -0.00001 -0.00001 1.86759
A24 1.86253 0.00000 0.00000 0.00000 0.00000 1.86253
A25 2.04224 0.00000 0.00000 0.00000 0.00000 2.04225
A26 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308
A27 2.13070 0.00000 0.00000 0.00000 0.00000 2.13070
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BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT

THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT.
THE WISE, FOR CURE, ON EXERCISE DEPEND;
GOD NEVER MADE HIS WORK FOR MAN TO MEND.
-- JOHN DRYDEN (1631-1700)
Job cpu time: 0 days 4 hours 22 minutes 41.1 seconds.
File lengths (MBytes): RWF= 708 Int= 0 D2E= 0 Chk= 25 Scr=
1
Normal termination of Gaussian 09 at Wed Feb 17 16:35:11 2021.

Methoxy 5

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Entering Gaussian System, Link 0=g09

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

This is part of the Gaussian(R) 09 program. It is based on

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, reproduction and disclosure by the US Government is

Cite this work as:

Population analysis using the SCF density.

Population analysis using the SCF density.

CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE

**** Warning!!: The largest alpha MO coefficient is 0.22488282D+03

NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906)

Population analysis using the SCF density.

Zero-point correction= 0.308723 (Hartree/Particle)

BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT

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