Methoxy 3

Entering Gaussian System, Link 0=g09
Initial command:
/afs/ics.muni.cz/software/g09-D01/amd64.sse4a/g09/l1.exe
"/scratch.ssd/fkralik/job_6167427.meta-pbs.metacentrum.cz/Gau-80030.inp"
-scrdir="/scratch.ssd/fkralik/job_6167427.meta-pbs.metacentrum.cz/"
Entering Link 1 = /afs/ics.muni.cz/software/g09-D01/amd64.sse4a/g09/l1.exe PID=
80031.
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: AS64L-G09RevD.01 24-Apr-2013
17-Feb-2021
******************************************
%NProcShared=8
Will use up to 8 processors via shared memory.
%mem=26214MB
%rwf=/scratch.ssd/fkralik/job_6167427.meta-pbs.metacentrum.cz/,9728MB
%chk=methoxy3.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 1.33973 -0.71255 -0.84036
C 2.57233 -0.78086 0.10468
C 2.42992 0.21955 1.28137
C 1.10174 -0.00635 2.04612
C -0.04921 -0.03442 1.06637
C -0.00198 -1.02906 -0.09391
O -0.81793 0.92923 1.04496
N 0.05601 -2.40525 0.49585
C 0.02116 -3.52818 -0.4709
C -1.24616 -0.87029 -0.98227
C -1.1493 -0.57933 -2.43096
C -2.25593 -0.46035 -3.18461
C -3.58205 -0.61823 -2.58102
C -3.69887 -0.88775 -1.26857
C -2.47926 -1.02035 -0.44816
H 1.4939 -1.41706 -1.65936
H 1.29059 0.29527 -1.26285
H 3.47142 -0.5338 -0.46444
H 2.68169 -1.79418 0.49697
H 2.4516 1.23995 0.89083
H 3.26919 0.0933 1.96842
H 0.95854 0.79861 2.76963
H 1.14252 -0.95499 2.58483
H -0.73311 -2.52993 1.13534
H 0.06806 -4.46874 0.08142
H -0.89989 -3.51426 -1.05455
H 0.87703 -3.4847 -1.14364
H -0.21476 -0.46516 -2.89522
H -2.17184 -0.25518 -4.21211
H -4.44053 -0.52096 -3.18013
O -4.95153 -1.02686 -0.75603
H -2.57706 -1.23411 0.5762
C -5.27116 -1.30564 0.57272
H -4.8919 -0.51738 1.2243
H -4.84481 -2.26494 0.86891
H -6.3562 -1.35505 0.67194
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5547 estimate D2E/DX2 !
! R2 R(1,6) 1.5677 estimate D2E/DX2 !
! R3 R(1,16) 1.0913 estimate D2E/DX2 !
! R4 R(1,17) 1.0939 estimate D2E/DX2 !
! R5 R(2,3) 1.551 estimate D2E/DX2 !
! R6 R(2,18) 1.0924 estimate D2E/DX2 !
! R7 R(2,19) 1.0921 estimate D2E/DX2 !
! R8 R(3,4) 1.5492 estimate D2E/DX2 !
! R9 R(3,20) 1.0928 estimate D2E/DX2 !
! R10 R(3,21) 1.092 estimate D2E/DX2 !
! R11 R(4,5) 1.5117 estimate D2E/DX2 !
! R12 R(4,22) 1.0918 estimate D2E/DX2 !
! R13 R(4,23) 1.0917 estimate D2E/DX2 !
! R14 R(5,6) 1.529 estimate D2E/DX2 !
! R15 R(5,7) 1.2329 estimate D2E/DX2 !
! R16 R(6,8) 1.4984 estimate D2E/DX2 !
! R17 R(6,10) 1.537 estimate D2E/DX2 !
! R18 R(8,9) 1.4822 estimate D2E/DX2 !
! R19 R(8,24) 1.0233 estimate D2E/DX2 !
! R20 R(9,25) 1.0917 estimate D2E/DX2 !
! R21 R(9,26) 1.0905 estimate D2E/DX2 !
! R22 R(9,27) 1.0895 estimate D2E/DX2 !
! R23 R(10,11) 1.4808 estimate D2E/DX2 !
! R24 R(10,15) 1.3522 estimate D2E/DX2 !
! R25 R(11,12) 1.3442 estimate D2E/DX2 !
! R26 R(11,28) 1.0497 estimate D2E/DX2 !
! R27 R(12,13) 1.4656 estimate D2E/DX2 !
! R28 R(12,29) 1.0512 estimate D2E/DX2 !
! R29 R(13,14) 1.3449 estimate D2E/DX2 !
! R30 R(13,30) 1.0514 estimate D2E/DX2 !
! R31 R(14,15) 1.4758 estimate D2E/DX2 !
! R32 R(14,31) 1.3606 estimate D2E/DX2 !
! R33 R(15,32) 1.051 estimate D2E/DX2 !
! R34 R(31,33) 1.3948 estimate D2E/DX2 !
! R35 R(33,34) 1.0908 estimate D2E/DX2 !
! R36 R(33,35) 1.0908 estimate D2E/DX2 !
! R37 R(33,36) 1.0907 estimate D2E/DX2 !
! A1 A(2,1,6) 112.3491 estimate D2E/DX2 !
! A2 A(2,1,16) 108.4113 estimate D2E/DX2 !
! A3 A(2,1,17) 108.1117 estimate D2E/DX2 !
! A4 A(6,1,16) 110.3603 estimate D2E/DX2 !
! A5 A(6,1,17) 109.3574 estimate D2E/DX2 !
! A6 A(16,1,17) 108.1358 estimate D2E/DX2 !
! A7 A(1,2,3) 111.1014 estimate D2E/DX2 !
! A8 A(1,2,18) 109.0207 estimate D2E/DX2 !
! A9 A(1,2,19) 109.7863 estimate D2E/DX2 !
! A10 A(3,2,18) 108.9619 estimate D2E/DX2 !
! A11 A(3,2,19) 109.5814 estimate D2E/DX2 !
! A12 A(18,2,19) 108.3358 estimate D2E/DX2 !
! A13 A(2,3,4) 111.0496 estimate D2E/DX2 !
! A14 A(2,3,20) 109.2275 estimate D2E/DX2 !
! A15 A(2,3,21) 109.4018 estimate D2E/DX2 !
! A16 A(4,3,20) 109.2438 estimate D2E/DX2 !
! A17 A(4,3,21) 109.3598 estimate D2E/DX2 !
! A18 A(20,3,21) 108.5158 estimate D2E/DX2 !
! A19 A(3,4,5) 109.6035 estimate D2E/DX2 !
! A20 A(3,4,22) 109.3951 estimate D2E/DX2 !
! A21 A(3,4,23) 109.7722 estimate D2E/DX2 !
! A22 A(5,4,22) 110.0794 estimate D2E/DX2 !
! A23 A(5,4,23) 109.3972 estimate D2E/DX2 !
! A24 A(22,4,23) 108.5769 estimate D2E/DX2 !
! A25 A(4,5,6) 118.7094 estimate D2E/DX2 !
! A26 A(4,5,7) 118.1282 estimate D2E/DX2 !
! A27 A(6,5,7) 120.967 estimate D2E/DX2 !
! A28 A(1,6,5) 104.8587 estimate D2E/DX2 !
! A29 A(1,6,8) 109.8602 estimate D2E/DX2 !
! A30 A(1,6,10) 113.3754 estimate D2E/DX2 !
! A31 A(5,6,8) 107.4567 estimate D2E/DX2 !
! A32 A(5,6,10) 110.2672 estimate D2E/DX2 !
! A33 A(8,6,10) 110.714 estimate D2E/DX2 !
! A34 A(6,8,9) 115.9901 estimate D2E/DX2 !
! A35 A(6,8,24) 109.1492 estimate D2E/DX2 !
! A36 A(9,8,24) 107.2872 estimate D2E/DX2 !
! A37 A(8,9,25) 108.7674 estimate D2E/DX2 !
! A38 A(8,9,26) 111.0564 estimate D2E/DX2 !
! A39 A(8,9,27) 110.7354 estimate D2E/DX2 !
! A40 A(25,9,26) 108.5446 estimate D2E/DX2 !
! A41 A(25,9,27) 108.2416 estimate D2E/DX2 !
! A42 A(26,9,27) 109.4212 estimate D2E/DX2 !
! A43 A(6,10,11) 122.1946 estimate D2E/DX2 !
! A44 A(6,10,15) 119.8972 estimate D2E/DX2 !
! A45 A(11,10,15) 117.898 estimate D2E/DX2 !
! A46 A(10,11,12) 120.8018 estimate D2E/DX2 !
! A47 A(10,11,28) 120.8159 estimate D2E/DX2 !
! A48 A(12,11,28) 118.3818 estimate D2E/DX2 !
! A49 A(11,12,13) 120.2983 estimate D2E/DX2 !
! A50 A(11,12,29) 119.966 estimate D2E/DX2 !
! A51 A(13,12,29) 119.7356 estimate D2E/DX2 !
! A52 A(12,13,14) 120.1387 estimate D2E/DX2 !
! A53 A(12,13,30) 119.6163 estimate D2E/DX2 !
! A54 A(14,13,30) 120.2449 estimate D2E/DX2 !
! A55 A(13,14,15) 119.2553 estimate D2E/DX2 !
! A56 A(13,14,31) 117.909 estimate D2E/DX2 !
! A57 A(15,14,31) 122.8356 estimate D2E/DX2 !
! A58 A(10,15,14) 121.6054 estimate D2E/DX2 !
! A59 A(10,15,32) 119.5001 estimate D2E/DX2 !
! A60 A(14,15,32) 118.8943 estimate D2E/DX2 !
! A61 A(14,31,33) 126.1772 estimate D2E/DX2 !
! A62 A(31,33,34) 110.179 estimate D2E/DX2 !
! A63 A(31,33,35) 110.1756 estimate D2E/DX2 !
! A64 A(31,33,36) 108.8866 estimate D2E/DX2 !
! A65 A(34,33,35) 109.722 estimate D2E/DX2 !
! A66 A(34,33,36) 108.9229 estimate D2E/DX2 !
! A67 A(35,33,36) 108.9233 estimate D2E/DX2 !
! D1 D(6,1,2,3) -58.8383 estimate D2E/DX2 !
! D2 D(6,1,2,18) -178.9337 estimate D2E/DX2 !
! D3 D(6,1,2,19) 62.5343 estimate D2E/DX2 !
! D4 D(16,1,2,3) 178.9309 estimate D2E/DX2 !
! D5 D(16,1,2,18) 58.8356 estimate D2E/DX2 !
! D6 D(16,1,2,19) -59.6965 estimate D2E/DX2 !
! D7 D(17,1,2,3) 61.9277 estimate D2E/DX2 !
! D8 D(17,1,2,18) -58.1676 estimate D2E/DX2 !
! D9 D(17,1,2,19) -176.6997 estimate D2E/DX2 !
! D10 D(2,1,6,5) 55.5487 estimate D2E/DX2 !
! D11 D(2,1,6,8) -59.654 estimate D2E/DX2 !
! D12 D(2,1,6,10) 175.8867 estimate D2E/DX2 !
! D13 D(16,1,6,5) 176.6678 estimate D2E/DX2 !
! D14 D(16,1,6,8) 61.4651 estimate D2E/DX2 !
! D15 D(16,1,6,10) -62.9941 estimate D2E/DX2 !
! D16 D(17,1,6,5) -64.4974 estimate D2E/DX2 !
! D17 D(17,1,6,8) -179.7001 estimate D2E/DX2 !
! D18 D(17,1,6,10) 55.8406 estimate D2E/DX2 !
! D19 D(1,2,3,4) 54.7463 estimate D2E/DX2 !
! D20 D(1,2,3,20) -65.8008 estimate D2E/DX2 !
! D21 D(1,2,3,21) 175.5522 estimate D2E/DX2 !
! D22 D(18,2,3,4) 174.8766 estimate D2E/DX2 !
! D23 D(18,2,3,20) 54.3294 estimate D2E/DX2 !
! D24 D(18,2,3,21) -64.3175 estimate D2E/DX2 !
! D25 D(19,2,3,4) -66.7462 estimate D2E/DX2 !
! D26 D(19,2,3,20) 172.7066 estimate D2E/DX2 !
! D27 D(19,2,3,21) 54.0597 estimate D2E/DX2 !
! D28 D(2,3,4,5) -50.9188 estimate D2E/DX2 !
! D29 D(2,3,4,22) -171.6998 estimate D2E/DX2 !
! D30 D(2,3,4,23) 69.2577 estimate D2E/DX2 !
! D31 D(20,3,4,5) 69.6188 estimate D2E/DX2 !
! D32 D(20,3,4,22) -51.1623 estimate D2E/DX2 !
! D33 D(20,3,4,23) -170.2048 estimate D2E/DX2 !
! D34 D(21,3,4,5) -171.7494 estimate D2E/DX2 !
! D35 D(21,3,4,22) 67.4695 estimate D2E/DX2 !
! D36 D(21,3,4,23) -51.573 estimate D2E/DX2 !
! D37 D(3,4,5,6) 55.5484 estimate D2E/DX2 !
! D38 D(3,4,5,7) -107.7912 estimate D2E/DX2 !
! D39 D(22,4,5,6) 175.9138 estimate D2E/DX2 !
! D40 D(22,4,5,7) 12.5743 estimate D2E/DX2 !
! D41 D(23,4,5,6) -64.8564 estimate D2E/DX2 !
! D42 D(23,4,5,7) 131.804 estimate D2E/DX2 !
! D43 D(4,5,6,1) -56.3337 estimate D2E/DX2 !
! D44 D(4,5,6,8) 60.5306 estimate D2E/DX2 !
! D45 D(4,5,6,10) -178.7142 estimate D2E/DX2 !
! D46 D(7,5,6,1) 106.5166 estimate D2E/DX2 !
! D47 D(7,5,6,8) -136.619 estimate D2E/DX2 !
! D48 D(7,5,6,10) -15.8638 estimate D2E/DX2 !
! D49 D(1,6,8,9) -70.2008 estimate D2E/DX2 !
! D50 D(1,6,8,24) 168.5175 estimate D2E/DX2 !
! D51 D(5,6,8,9) 176.2582 estimate D2E/DX2 !
! D52 D(5,6,8,24) 54.9765 estimate D2E/DX2 !
! D53 D(10,6,8,9) 55.7851 estimate D2E/DX2 !
! D54 D(10,6,8,24) -65.4966 estimate D2E/DX2 !
! D55 D(1,6,10,11) 5.7532 estimate D2E/DX2 !
! D56 D(1,6,10,15) -175.4328 estimate D2E/DX2 !
! D57 D(5,6,10,11) 122.9732 estimate D2E/DX2 !
! D58 D(5,6,10,15) -58.2128 estimate D2E/DX2 !
! D59 D(8,6,10,11) -118.2422 estimate D2E/DX2 !
! D60 D(8,6,10,15) 60.5719 estimate D2E/DX2 !
! D61 D(6,8,9,25) -179.933 estimate D2E/DX2 !
! D62 D(6,8,9,26) -60.5428 estimate D2E/DX2 !
! D63 D(6,8,9,27) 61.242 estimate D2E/DX2 !
! D64 D(24,8,9,25) -57.6619 estimate D2E/DX2 !
! D65 D(24,8,9,26) 61.7283 estimate D2E/DX2 !
! D66 D(24,8,9,27) -176.4869 estimate D2E/DX2 !
! D67 D(6,10,11,12) 179.273 estimate D2E/DX2 !
! D68 D(6,10,11,28) -0.456 estimate D2E/DX2 !
! D69 D(15,10,11,12) 0.4363 estimate D2E/DX2 !
! D70 D(15,10,11,28) -179.2927 estimate D2E/DX2 !
! D71 D(6,10,15,14) -179.4622 estimate D2E/DX2 !
! D72 D(6,10,15,32) 0.7074 estimate D2E/DX2 !
! D73 D(11,10,15,14) -0.5978 estimate D2E/DX2 !
! D74 D(11,10,15,32) 179.5718 estimate D2E/DX2 !
! D75 D(10,11,12,13) -0.0297 estimate D2E/DX2 !
! D76 D(10,11,12,29) -179.8996 estimate D2E/DX2 !
! D77 D(28,11,12,13) 179.7058 estimate D2E/DX2 !
! D78 D(28,11,12,29) -0.1641 estimate D2E/DX2 !
! D79 D(11,12,13,14) -0.2172 estimate D2E/DX2 !
! D80 D(11,12,13,30) 179.8723 estimate D2E/DX2 !
! D81 D(29,12,13,14) 179.653 estimate D2E/DX2 !
! D82 D(29,12,13,30) -0.2575 estimate D2E/DX2 !
! D83 D(12,13,14,15) 0.0615 estimate D2E/DX2 !
! D84 D(12,13,14,31) -179.9217 estimate D2E/DX2 !
! D85 D(30,13,14,15) 179.9714 estimate D2E/DX2 !
! D86 D(30,13,14,31) -0.0118 estimate D2E/DX2 !
! D87 D(13,14,15,10) 0.3644 estimate D2E/DX2 !
! D88 D(13,14,15,32) -179.8042 estimate D2E/DX2 !
! D89 D(31,14,15,10) -179.6533 estimate D2E/DX2 !
! D90 D(31,14,15,32) 0.1781 estimate D2E/DX2 !
! D91 D(13,14,31,33) 179.9868 estimate D2E/DX2 !
! D92 D(15,14,31,33) 0.0042 estimate D2E/DX2 !
! D93 D(14,31,33,34) 60.542 estimate D2E/DX2 !
! D94 D(14,31,33,35) -60.6607 estimate D2E/DX2 !
! D95 D(14,31,33,36) 179.9414 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 1.339732 -0.712555 -0.840361
2 6 0 2.572331 -0.780863 0.104678
3 6 0 2.429917 0.219549 1.281369
4 6 0 1.101735 -0.006348 2.046120
5 6 0 -0.049215 -0.034417 1.066373
6 6 0 -0.001980 -1.029059 -0.093914
7 8 0 -0.817926 0.929227 1.044960
8 7 0 0.056013 -2.405245 0.495849
9 6 0 0.021162 -3.528176 -0.470899
10 6 0 -1.246159 -0.870290 -0.982267
11 6 0 -1.149298 -0.579334 -2.430962
12 6 0 -2.255927 -0.460349 -3.184611
13 6 0 -3.582045 -0.618226 -2.581017
14 6 0 -3.698865 -0.887746 -1.268574
15 6 0 -2.479263 -1.020351 -0.448160
16 1 0 1.493895 -1.417064 -1.659362
17 1 0 1.290586 0.295269 -1.262854
18 1 0 3.471420 -0.533797 -0.464442
19 1 0 2.681691 -1.794178 0.496975
20 1 0 2.451602 1.239954 0.890827
21 1 0 3.269194 0.093298 1.968417
22 1 0 0.958541 0.798612 2.769625
23 1 0 1.142517 -0.954986 2.584828
24 1 0 -0.733108 -2.529927 1.135341
25 1 0 0.068055 -4.468739 0.081420
26 1 0 -0.899893 -3.514256 -1.054551
27 1 0 0.877026 -3.484700 -1.143635
28 1 0 -0.214761 -0.465158 -2.895218
29 1 0 -2.171839 -0.255182 -4.212115
30 1 0 -4.440526 -0.520960 -3.180132
31 8 0 -4.951528 -1.026859 -0.756033
32 1 0 -2.577058 -1.234105 0.576203
33 6 0 -5.271161 -1.305642 0.572716
34 1 0 -4.891902 -0.517377 1.224297
35 1 0 -4.844812 -2.264938 0.868908
36 1 0 -6.356196 -1.355054 0.671942
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.554691 0.000000
3 C 2.561066 1.551034 0.000000
4 C 2.981131 2.555724 1.549174 0.000000
5 C 2.454522 2.890422 2.501363 1.511746 0.000000
6 C 1.567657 2.593861 3.060155 2.616079 1.528990
7 O 3.302328 3.911826 3.332869 2.358542 1.232877
8 N 2.509699 3.020511 3.625190 3.041642 2.440778
9 C 3.130950 3.793083 4.787273 4.461647 3.817658
10 C 2.594581 3.971185 4.452564 3.928120 2.515608
11 C 2.956861 4.507838 5.218275 5.043781 3.706544
12 C 4.299753 5.851002 6.508792 6.232219 4.808520
13 C 5.221367 6.716826 7.194691 6.612306 5.111279
14 C 5.059794 6.420681 6.729805 5.899985 4.415891
15 C 3.851400 5.087395 5.350576 4.480310 3.028367
16 H 1.091266 2.163241 3.493213 3.984282 3.423818
17 H 1.093904 2.161267 2.788706 3.328054 2.707223
18 H 2.171949 1.092383 2.167975 3.492353 3.871388
19 H 2.181566 1.092092 2.175720 2.844723 3.298306
20 H 2.836469 2.171706 1.092804 2.170279 2.812281
21 H 3.501636 2.173315 1.091952 2.171139 3.441196
22 H 3.932039 3.492993 2.171444 1.091753 2.147225
23 H 3.439417 2.868071 2.176220 1.091688 2.138546
24 H 3.391593 3.879100 4.193527 3.250326 2.588443
25 H 4.071334 4.457843 5.385008 4.984122 4.543908
26 H 3.593234 4.568544 5.521364 5.091767 4.163082
27 H 2.826811 3.426818 4.691862 4.724824 4.200775
28 H 2.588453 4.106936 4.990694 5.134247 3.988376
29 H 4.889688 6.435697 7.181914 7.067086 5.693567
30 H 6.238800 7.748399 8.225347 7.635129 6.128062
31 O 6.299671 7.576925 7.758239 6.747999 5.323418
32 H 4.197608 5.190758 5.261194 4.147477 2.840688
33 C 6.786195 7.874949 7.882576 6.668799 5.397076
34 H 6.567661 7.552334 7.359032 6.071262 4.869272
35 H 6.601521 7.602666 7.698343 6.469040 5.292634
36 H 7.869382 8.964936 8.946874 7.702474 6.455825
6 7 8 9 10
6 C 0.000000
7 O 2.407838 0.000000
8 N 1.498356 3.490558 0.000000
9 C 2.527497 4.782294 1.482157 0.000000
10 C 1.536997 2.744320 2.497311 2.988638 0.000000
11 C 2.642042 3.803629 3.654169 3.729276 1.480796
12 C 3.867314 4.678465 4.761667 4.686249 2.457235
13 C 4.378508 4.814838 5.088812 5.089550 2.841813
14 C 3.881592 4.117479 4.417589 4.631065 2.469422
15 C 2.502498 2.964844 3.039195 3.541445 1.352159
16 H 2.199731 4.261802 2.772894 2.835169 2.874946
17 H 2.188834 3.189629 3.451085 4.105772 2.805768
18 H 3.528042 4.776738 4.011170 4.568438 4.757827
19 H 2.852481 4.468170 2.695847 3.319931 4.297642
20 H 3.483992 3.287875 4.379764 5.522354 4.651349
21 H 4.026596 4.272716 4.328477 5.441971 5.479366
22 H 3.530274 2.479388 4.031044 5.486416 4.660753
23 H 2.913935 3.124866 2.765425 4.149242 4.293846
24 H 2.073215 3.461373 1.023332 2.036033 2.738956
25 H 3.444858 5.554404 2.104734 1.091748 3.975855
26 H 2.811632 4.915201 2.132463 1.090499 2.667524
27 H 2.811537 5.210140 2.127720 1.089480 3.371809
28 H 2.865408 4.222928 3.916196 3.913447 2.210723
29 H 4.718766 5.556324 5.634804 5.433088 3.415723
30 H 5.429880 5.751319 6.105917 6.024115 3.893151
31 O 4.993639 4.914927 5.342529 5.573647 3.715569
32 H 2.668732 2.827416 2.882896 3.620764 2.081461
33 C 5.318380 5.004893 5.440020 5.834164 4.336836
34 H 5.090269 4.326904 5.345703 6.006397 4.276086
35 H 5.089936 5.142907 4.917005 5.202745 4.280443
36 H 6.408500 6.002459 6.500025 6.833684 5.392947
11 12 13 14 15
11 C 0.000000
12 C 1.344162 0.000000
13 C 2.437681 1.465551 0.000000
14 C 2.818964 2.436378 1.344914 0.000000
15 C 2.427923 2.802079 2.434525 1.475836 0.000000
16 H 2.878129 4.159670 5.220417 5.234276 4.172574
17 H 2.842963 4.103884 5.129772 5.127785 4.075088
18 H 5.021983 6.340916 7.364672 7.223911 5.970563
19 H 4.972438 6.301845 7.077520 6.682086 5.303540
20 H 5.225952 6.454537 7.204959 6.856994 5.587065
21 H 6.271367 7.575433 8.254883 7.745606 6.334415
22 H 5.778220 6.882638 7.159170 6.390797 5.047896
23 H 5.527357 6.714202 7.008627 6.188070 4.724466
24 H 4.086141 5.026342 5.057901 4.155873 2.799170
25 H 4.787639 5.668778 5.936182 5.369886 4.319799
26 H 3.251227 3.962617 4.232142 3.844295 3.013583
27 H 3.768866 4.809124 5.492363 5.262942 4.221537
28 H 1.049728 2.061585 3.385374 3.868273 3.379986
29 H 2.079224 1.051156 2.186541 3.375852 3.853226
30 H 3.375921 2.185444 1.051375 2.082942 3.399944
31 O 4.178830 3.672219 2.317980 1.360594 2.491370
32 H 3.392678 3.852991 3.370066 2.186691 1.050986
33 C 5.151637 4.891182 3.643033 2.457051 2.986348
34 H 5.231811 5.137128 4.025706 2.788354 2.978409
35 H 5.233281 5.137108 4.025944 2.789029 2.979847
36 H 6.110773 5.699623 4.338268 3.323460 4.049353
16 17 18 19 20
16 H 0.000000
17 H 1.769361 0.000000
18 H 2.473580 2.465938 0.000000
19 H 2.490555 3.065609 1.771032 0.000000
20 H 3.805313 2.622733 2.454175 3.068227 0.000000
21 H 4.312037 3.794311 2.520505 2.464319 1.773267
22 H 4.981139 4.077315 4.306862 3.854445 2.440061
23 H 4.283705 4.048422 3.859953 2.726249 3.066122
24 H 3.742776 4.222370 4.921575 3.551013 4.941069
25 H 3.791578 5.098767 5.231121 3.762586 6.239039
26 H 3.239480 4.399326 5.323509 4.265401 6.133476
27 H 2.218473 3.804394 3.987482 2.967538 5.379654
28 H 2.313649 2.347111 4.416029 4.654321 4.934676
29 H 4.615639 4.581433 6.780048 6.935473 7.046393
30 H 6.191373 6.098183 8.365048 8.115921 8.196033
31 O 6.520103 6.400694 8.442404 7.773342 7.915612
32 H 4.647998 4.547503 6.177172 5.289083 5.613143
33 C 7.124645 6.999197 8.837656 7.968203 8.137710
34 H 7.064229 6.713380 8.532131 7.714825 7.558205
35 H 6.876790 6.981560 8.598511 7.550377 8.094591
36 H 8.189185 8.058553 9.927128 9.050240 9.184731
21 22 23 24 25
21 H 0.000000
22 H 2.545294 0.000000
23 H 2.449820 1.772879 0.000000
24 H 4.857340 4.075749 2.845948 0.000000
25 H 5.883896 5.980334 4.446120 2.347681 0.000000
26 H 6.287613 6.056313 4.895547 2.406730 1.771551
27 H 5.311253 5.802328 4.513466 2.949212 1.767350
28 H 6.008724 5.921503 5.666837 4.558219 4.996901
29 H 8.241678 7.723629 7.594282 5.986627 6.419161
30 H 9.291106 8.141916 8.037009 6.033590 6.822755
31 O 8.732563 7.119797 6.950101 4.861232 6.143621
32 H 6.154586 4.630712 4.236475 2.322056 4.207647
33 C 8.765996 6.932782 6.731034 4.733851 6.225254
34 H 8.217672 6.192539 6.201351 4.621021 6.443649
35 H 8.520991 6.832054 6.364626 4.128839 5.441796
36 H 9.819710 7.908472 7.749186 5.763175 7.163432
26 27 28 29 30
26 H 0.000000
27 H 1.779396 0.000000
28 H 3.626908 3.657551 0.000000
29 H 4.712708 5.398234 2.368219 0.000000
30 H 5.100392 6.419302 4.235727 2.506505 0.000000
31 O 4.763612 6.337449 5.227675 4.501851 2.528500
32 H 3.266700 4.466958 4.268781 4.904129 4.253368
33 C 5.160810 6.744951 6.188713 5.796885 3.922952
34 H 5.487310 6.905986 6.232879 6.084576 4.427499
35 H 4.563209 6.186888 6.232594 6.082820 4.427147
36 H 6.116713 7.755721 7.157777 6.524766 4.382234
31 32 33 34 35
31 O 0.000000
32 H 2.730551 0.000000
33 C 1.394797 2.695055 0.000000
34 H 2.045686 2.508431 1.090760 0.000000
35 H 2.045644 2.508187 1.090757 1.783953 0.000000
36 H 2.029757 3.782285 1.090682 1.775093 1.775096
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 -2.095622 1.187521 -0.274071
2 6 0 -3.550137 0.711211 -0.000978
3 6 0 -3.841746 -0.632474 -0.718741
4 6 0 -2.798054 -1.709141 -0.329595
5 6 0 -1.403966 -1.155042 -0.516334
6 6 0 -1.027342 0.142491 0.199468
7 8 0 -0.732656 -1.576490 -1.460637
8 7 0 -1.168907 -0.098806 1.671475
9 6 0 -0.764641 1.020482 2.554963
10 6 0 0.414738 0.543776 -0.149436
11 6 0 0.744917 1.855871 -0.751222
12 6 0 2.017946 2.183613 -1.031856
13 6 0 3.104222 1.242746 -0.744433
14 6 0 2.833112 0.046208 -0.193441
15 6 0 1.433327 -0.305258 0.115049
16 1 0 -1.944383 2.141665 0.233469
17 1 0 -1.988479 1.353425 -1.350000
18 1 0 -4.247347 1.468065 -0.367544
19 1 0 -3.704894 0.593254 1.073638
20 1 0 -3.812487 -0.476667 -1.799985
21 1 0 -4.840004 -0.980534 -0.445436
22 1 0 -2.937401 -2.592318 -0.956098
23 1 0 -2.936724 -1.997706 0.714093
24 1 0 -0.605934 -0.912041 1.933999
25 1 0 -0.913816 0.719530 3.593755
26 1 0 0.287384 1.270603 2.413996
27 1 0 -1.375358 1.902326 2.364325
28 1 0 -0.008933 2.554350 -0.965154
29 1 0 2.237593 3.119290 -1.457523
30 1 0 4.095864 1.509363 -0.970153
31 8 0 3.876116 -0.791238 0.055645
32 1 0 1.228241 -1.240516 0.548414
33 6 0 3.793314 -2.064338 0.619399
34 1 0 3.180759 -2.714098 -0.006976
35 1 0 3.363097 -2.005436 1.619997
36 1 0 4.797083 -2.485085 0.690165
---------------------------------------------------------------------
Rotational constants (GHZ): 0.8167038 0.3046716 0.2807915
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 1252.1343268162 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= 1.34D-06 NBF= 418
NBsUse= 416 1.00D-06 EigRej= 7.76D-07 NBFU= 416
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= 17700123.
Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2429.
Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 2426 738.
Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2429.
Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2426 1048.
Error on total polarization charges = 0.01519
SCF Done: E(RB3LYP) = -750.143607630 A.U. after 15 cycles
NFock= 15 Conv=0.39D-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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.18575 -19.15665 -14.33778 -10.28586 -10.25949
Alpha occ. eigenvalues -- -0.25624 -0.23429 -0.22662
Alpha virt. eigenvalues -- -0.04393 -0.02059 -0.00348 -0.00008 0.01208
Alpha virt. eigenvalues -- 0.01401 0.02056 0.02861 0.02932 0.03471
Alpha virt. eigenvalues -- 4.81289 4.86093 4.95136
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 10.239132 -1.514574 -0.340763 0.865060 -2.924742 -1.221361
2 C -1.514574 7.582893 0.122624 -0.410425 0.340846 -0.244504
3 C -0.340763 0.122624 5.581441 0.231174 -0.098295 0.275944
4 C 0.865060 -0.410425 0.231174 7.372891 -1.461777 -0.958258
5 C -2.924742 0.340846 -0.098295 -1.461777 11.432103 -0.885520
6 C -1.221361 -0.244504 0.275944 -0.958258 -0.885520 11.227079
7 O -0.098634 0.008876 -0.007096 -0.091658 0.641922 -0.121516
8 N 0.148055 0.112872 -0.120848 0.050959 -0.094966 -0.470571
9 C 0.199265 0.057624 -0.052737 0.031108 -0.280160 -0.407318
10 C -0.531985 -0.305494 0.092357 -0.367880 0.194579 1.071216
11 C 0.602996 -0.068977 0.046079 0.084104 -0.257813 0.302561
12 C -0.029875 -0.154286 -0.013742 0.052087 -0.200991 -1.033982
13 C 0.012503 -0.005548 0.009429 -0.006705 0.194202 -0.333697
14 C 0.019576 0.073313 -0.035546 0.093096 -0.293684 -0.677766
15 C -0.179713 -0.031344 -0.055177 0.091598 0.115005 -0.757526
16 H 0.349526 0.061119 0.019200 -0.004087 -0.007842 -0.080774
17 H 0.361359 0.040891 -0.028673 -0.012318 0.007184 -0.038098
18 H -0.159050 0.445569 -0.034119 0.024085 0.025344 0.041506
19 H -0.148752 0.544857 -0.064353 -0.011535 0.019697 -0.030320
20 H 0.012672 -0.047791 0.407886 -0.075246 0.023866 -0.007457
21 H 0.066645 -0.073582 0.383708 -0.031159 0.004820 -0.020912
22 H 0.003865 0.031113 -0.037447 0.388496 -0.040889 0.004608
23 H -0.012493 0.003645 -0.027897 0.380707 -0.064103 0.035568
24 H 0.035389 -0.009545 0.008837 0.000385 -0.093436 0.163002
25 H 0.003843 0.000434 -0.001017 0.002738 -0.003168 -0.042080
26 H -0.052289 -0.000337 0.001258 -0.011633 0.035109 0.085453
27 H 0.053214 0.000745 0.001356 0.004843 -0.024187 -0.013077
28 H 0.001496 0.011590 -0.002222 0.004322 0.014465 -0.025717
29 H -0.005739 -0.000346 -0.000010 -0.000070 0.000257 -0.000745
30 H 0.000494 0.000020 0.000005 0.000003 0.000415 0.002050
31 O 0.002436 -0.000234 0.000165 0.002192 0.000315 0.001022
32 H 0.008386 0.001813 -0.000085 -0.005603 -0.040017 0.078296
33 C 0.003822 0.000018 -0.000272 0.004123 -0.017996 -0.003457
34 H -0.000161 0.000064 -0.000010 -0.000897 0.001402 0.001720
35 H 0.000151 -0.000025 -0.000026 0.000511 -0.002661 0.003569
36 H 0.000011 -0.000002 0.000002 0.000016 0.000264 -0.001751
7 8 9 10 11 12
1 C -0.098634 0.148055 0.199265 -0.531985 0.602996 -0.029875
2 C 0.008876 0.112872 0.057624 -0.305494 -0.068977 -0.154286
3 C -0.007096 -0.120848 -0.052737 0.092357 0.046079 -0.013742
4 C -0.091658 0.050959 0.031108 -0.367880 0.084104 0.052087
5 C 0.641922 -0.094966 -0.280160 0.194579 -0.257813 -0.200991
6 C -0.121516 -0.470571 -0.407318 1.071216 0.302561 -1.033982
7 O 8.085534 -0.017327 -0.006833 0.154233 0.002073 -0.015346
8 N -0.017327 7.425899 0.272175 -0.619893 -0.286294 0.212714
9 C -0.006833 0.272175 5.240677 -0.122194 -0.034199 -0.003862
10 C 0.154233 -0.619893 -0.122194 8.770665 -2.971956 1.291237
11 C 0.002073 -0.286294 -0.034199 -2.971956 20.182885 -9.214254
12 C -0.015346 0.212714 -0.003862 1.291237 -9.214254 13.335556
13 C 0.002269 -0.062944 -0.032092 -0.195598 1.336617 -0.911319
14 C -0.074903 0.422977 0.090826 -1.591131 -1.837071 1.265802
15 C -0.070470 0.244686 0.027581 0.960401 -2.343380 1.729397
16 H -0.000171 -0.004408 0.003129 -0.022267 -0.010110 0.009550
17 H 0.000906 0.019883 0.005964 -0.070138 0.041775 -0.012842
18 H -0.000160 -0.005231 -0.003070 -0.000331 -0.006734 -0.002553
19 H 0.000044 0.019041 0.004463 -0.007436 -0.003102 -0.001401
20 H 0.003079 0.001269 0.000454 -0.004614 0.001179 -0.000929
21 H -0.000236 0.003815 0.000584 -0.002229 -0.001159 0.000016
22 H -0.011139 -0.003044 -0.000175 0.002259 -0.001132 -0.000579
23 H 0.007394 0.004374 0.002031 0.001491 -0.004197 -0.000919
24 H 0.000523 0.253013 -0.055345 0.021559 -0.009827 0.003674
25 H 0.000006 -0.033945 0.419899 -0.001656 0.011166 0.001825
26 H 0.000103 -0.118844 0.416913 0.026122 0.022253 -0.024850
27 H 0.000028 -0.055465 0.423865 0.010831 -0.024840 -0.009054
28 H -0.000544 0.001392 0.002241 -0.079967 0.223763 0.089915
29 H -0.000039 -0.000103 -0.000425 0.005106 -0.093259 0.434818
30 H -0.000018 -0.000084 -0.000047 0.003041 0.084394 -0.097689
31 O -0.000586 -0.001563 -0.000258 -0.026062 0.006559 0.002968
32 H 0.000821 -0.001321 0.002896 0.010013 0.030097 -0.035405
33 C -0.000035 0.004379 0.001348 -0.015743 0.047314 -0.019739
34 H 0.000244 -0.000072 -0.000096 0.011544 0.003305 -0.002965
35 H 0.000021 0.000611 0.000137 0.004903 -0.004201 0.002831
36 H -0.000013 -0.000009 0.000002 -0.005229 0.000243 0.001345
13 14 15 16 17 18
1 C 0.012503 0.019576 -0.179713 0.349526 0.361359 -0.159050
2 C -0.005548 0.073313 -0.031344 0.061119 0.040891 0.445569
3 C 0.009429 -0.035546 -0.055177 0.019200 -0.028673 -0.034119
4 C -0.006705 0.093096 0.091598 -0.004087 -0.012318 0.024085
5 C 0.194202 -0.293684 0.115005 -0.007842 0.007184 0.025344
6 C -0.333697 -0.677766 -0.757526 -0.080774 -0.038098 0.041506
7 O 0.002269 -0.074903 -0.070470 -0.000171 0.000906 -0.000160
8 N -0.062944 0.422977 0.244686 -0.004408 0.019883 -0.005231
9 C -0.032092 0.090826 0.027581 0.003129 0.005964 -0.003070
10 C -0.195598 -1.591131 0.960401 -0.022267 -0.070138 -0.000331
11 C 1.336617 -1.837071 -2.343380 -0.010110 0.041775 -0.006734
12 C -0.911319 1.265802 1.729397 0.009550 -0.012842 -0.002553
13 C 10.428893 -1.161991 -2.866709 0.000816 0.004071 -0.000016
14 C -1.161991 11.155125 -1.546622 0.003820 -0.001469 -0.000021
15 C -2.866709 -1.546622 10.333768 0.003907 -0.009797 -0.001432
16 H 0.000816 0.003820 0.003907 0.556640 -0.029181 -0.003394
17 H 0.004071 -0.001469 -0.009797 -0.029181 0.548961 -0.004396
18 H -0.000016 -0.000021 -0.001432 -0.003394 -0.004396 0.578184
19 H 0.000042 0.000175 -0.001529 -0.003839 0.004658 -0.030154
20 H 0.000047 -0.000365 -0.003870 0.000015 0.003365 -0.004778
21 H -0.000016 0.000033 0.000171 -0.000163 0.000041 -0.001995
22 H 0.000013 -0.000464 -0.007155 0.000007 -0.000040 -0.000134
23 H -0.000077 -0.000102 -0.004809 -0.000011 0.000050 0.000010
24 H -0.002791 -0.023080 -0.017919 -0.000021 -0.000165 0.000007
25 H 0.000579 0.000707 0.006125 -0.000015 0.000000 0.000000
26 H -0.006242 -0.023112 -0.015183 -0.000305 0.000018 0.000002
27 H -0.000282 0.000119 -0.009481 0.001436 0.000013 -0.000010
28 H -0.017223 0.034847 0.040899 -0.000754 -0.001056 0.000003
29 H -0.055132 0.034512 -0.002538 -0.000001 -0.000003 0.000000
30 H 0.397216 -0.079353 0.014205 0.000000 0.000000 0.000000
31 O -0.620531 0.408210 0.192096 0.000001 0.000000 0.000000
32 H 0.023350 -0.146386 0.367429 -0.000005 -0.000017 0.000000
33 C -0.006398 -0.047205 -0.066875 0.000003 -0.000022 0.000000
34 H -0.033947 -0.063781 0.072690 0.000000 0.000000 0.000000
35 H -0.039053 -0.066152 0.088633 0.000000 0.000000 0.000000
36 H 0.050533 0.059205 -0.091966 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.148752 0.012672 0.066645 0.003865 -0.012493 0.035389
2 C 0.544857 -0.047791 -0.073582 0.031113 0.003645 -0.009545
3 C -0.064353 0.407886 0.383708 -0.037447 -0.027897 0.008837
4 C -0.011535 -0.075246 -0.031159 0.388496 0.380707 0.000385
5 C 0.019697 0.023866 0.004820 -0.040889 -0.064103 -0.093436
6 C -0.030320 -0.007457 -0.020912 0.004608 0.035568 0.163002
7 O 0.000044 0.003079 -0.000236 -0.011139 0.007394 0.000523
8 N 0.019041 0.001269 0.003815 -0.003044 0.004374 0.253013
9 C 0.004463 0.000454 0.000584 -0.000175 0.002031 -0.055345
10 C -0.007436 -0.004614 -0.002229 0.002259 0.001491 0.021559
11 C -0.003102 0.001179 -0.001159 -0.001132 -0.004197 -0.009827
12 C -0.001401 -0.000929 0.000016 -0.000579 -0.000919 0.003674
13 C 0.000042 0.000047 -0.000016 0.000013 -0.000077 -0.002791
14 C 0.000175 -0.000365 0.000033 -0.000464 -0.000102 -0.023080
15 C -0.001529 -0.003870 0.000171 -0.007155 -0.004809 -0.017919
16 H -0.003839 0.000015 -0.000163 0.000007 -0.000011 -0.000021
17 H 0.004658 0.003365 0.000041 -0.000040 0.000050 -0.000165
18 H -0.030154 -0.004778 -0.001995 -0.000134 0.000010 0.000007
19 H 0.545935 0.004784 -0.004440 -0.000019 0.002404 -0.000119
20 H 0.004784 0.563544 -0.030233 -0.005380 0.004814 -0.000002
21 H -0.004440 -0.030233 0.563360 -0.001503 -0.006831 -0.000002
22 H -0.000019 -0.005380 -0.001503 0.545055 -0.028899 0.000011
23 H 0.002404 0.004814 -0.006831 -0.028899 0.538995 -0.000112
24 H -0.000119 -0.000002 -0.000002 0.000011 -0.000112 0.436455
25 H -0.000030 0.000000 0.000000 0.000000 -0.000009 -0.004060
26 H 0.000014 0.000000 0.000000 0.000000 0.000000 -0.004150
27 H 0.000326 0.000000 0.000000 0.000000 0.000001 0.004945
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010
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 -0.000014
32 H -0.000001 0.000000 0.000000 0.000003 0.000002 0.001477
33 C -0.000006 -0.000003 -0.000001 0.000005 -0.000025 -0.000180
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C 0.003843 -0.052289 0.053214 0.001496 -0.005739 0.000494
2 C 0.000434 -0.000337 0.000745 0.011590 -0.000346 0.000020
3 C -0.001017 0.001258 0.001356 -0.002222 -0.000010 0.000005
4 C 0.002738 -0.011633 0.004843 0.004322 -0.000070 0.000003
5 C -0.003168 0.035109 -0.024187 0.014465 0.000257 0.000415
6 C -0.042080 0.085453 -0.013077 -0.025717 -0.000745 0.002050
7 O 0.000006 0.000103 0.000028 -0.000544 -0.000039 -0.000018
8 N -0.033945 -0.118844 -0.055465 0.001392 -0.000103 -0.000084
9 C 0.419899 0.416913 0.423865 0.002241 -0.000425 -0.000047
10 C -0.001656 0.026122 0.010831 -0.079967 0.005106 0.003041
11 C 0.011166 0.022253 -0.024840 0.223763 -0.093259 0.084394
12 C 0.001825 -0.024850 -0.009054 0.089915 0.434818 -0.097689
13 C 0.000579 -0.006242 -0.000282 -0.017223 -0.055132 0.397216
14 C 0.000707 -0.023112 0.000119 0.034847 0.034512 -0.079353
15 C 0.006125 -0.015183 -0.009481 0.040899 -0.002538 0.014205
16 H -0.000015 -0.000305 0.001436 -0.000754 -0.000001 0.000000
17 H 0.000000 0.000018 0.000013 -0.001056 -0.000003 0.000000
18 H 0.000000 0.000002 -0.000010 0.000003 0.000000 0.000000
19 H -0.000030 0.000014 0.000326 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 -0.000009 0.000000 0.000001 0.000000 0.000000 0.000000
24 H -0.004060 -0.004150 0.004945 -0.000010 0.000000 0.000000
25 H 0.551657 -0.034484 -0.022850 0.000002 0.000000 0.000000
26 H -0.034484 0.596969 -0.038473 -0.000076 -0.000007 0.000000
27 H -0.022850 -0.038473 0.551384 -0.000026 0.000000 0.000000
28 H 0.000002 -0.000076 -0.000026 0.588321 -0.007472 -0.000165
29 H 0.000000 -0.000007 0.000000 -0.007472 0.560404 -0.004752
30 H 0.000000 0.000000 0.000000 -0.000165 -0.004752 0.565702
31 O 0.000005 -0.000016 -0.000002 0.000108 -0.000506 -0.011002
32 H -0.000005 -0.000031 -0.000016 -0.000171 0.000017 -0.000175
33 C 0.000056 -0.000293 -0.000031 0.000254 0.000312 -0.004790
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004
35 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000004
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000021
31 32 33 34 35 36
1 C 0.002436 0.008386 0.003822 -0.000161 0.000151 0.000011
2 C -0.000234 0.001813 0.000018 0.000064 -0.000025 -0.000002
3 C 0.000165 -0.000085 -0.000272 -0.000010 -0.000026 0.000002
4 C 0.002192 -0.005603 0.004123 -0.000897 0.000511 0.000016
5 C 0.000315 -0.040017 -0.017996 0.001402 -0.002661 0.000264
6 C 0.001022 0.078296 -0.003457 0.001720 0.003569 -0.001751
7 O -0.000586 0.000821 -0.000035 0.000244 0.000021 -0.000013
8 N -0.001563 -0.001321 0.004379 -0.000072 0.000611 -0.000009
9 C -0.000258 0.002896 0.001348 -0.000096 0.000137 0.000002
10 C -0.026062 0.010013 -0.015743 0.011544 0.004903 -0.005229
11 C 0.006559 0.030097 0.047314 0.003305 -0.004201 0.000243
12 C 0.002968 -0.035405 -0.019739 -0.002965 0.002831 0.001345
13 C -0.620531 0.023350 -0.006398 -0.033947 -0.039053 0.050533
14 C 0.408210 -0.146386 -0.047205 -0.063781 -0.066152 0.059205
15 C 0.192096 0.367429 -0.066875 0.072690 0.088633 -0.091966
16 H 0.000001 -0.000005 0.000003 0.000000 0.000000 0.000000
17 H 0.000000 -0.000017 -0.000022 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 H 0.000000 -0.000001 -0.000006 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
22 H 0.000000 0.000003 0.000005 0.000000 0.000000 0.000000
23 H 0.000000 0.000002 -0.000025 0.000000 0.000000 0.000000
24 H -0.000014 0.001477 -0.000180 -0.000003 -0.000006 0.000000
25 H 0.000005 -0.000005 0.000056 0.000000 0.000000 0.000000
26 H -0.000016 -0.000031 -0.000293 0.000000 -0.000006 0.000000
27 H -0.000002 -0.000016 -0.000031 0.000000 0.000000 0.000000
28 H 0.000108 -0.000171 0.000254 0.000000 0.000000 0.000000
29 H -0.000506 0.000017 0.000312 0.000000 0.000000 0.000000
30 H -0.011002 -0.000175 -0.004790 0.000004 0.000004 -0.000021
31 O 8.573870 -0.016463 0.051040 -0.048293 -0.049772 -0.064281
32 H -0.016463 0.608066 0.004758 -0.000110 -0.000528 0.000036
33 C 0.051040 0.004758 4.958984 0.413912 0.413816 0.414950
34 H -0.048293 -0.000110 0.413912 0.566015 -0.040974 -0.029969
35 H -0.049772 -0.000528 0.413816 -0.040974 0.572367 -0.030171
36 H -0.064281 0.000036 0.414950 -0.029969 -0.030171 0.539573
Mulliken charges:
1
1 C 0.230235
2 C -0.573912
3 C -0.261128
4 C -0.235248
5 C -0.259548
6 C 0.082812
7 O -0.391352
8 N -0.301183
9 C -0.204373
10 C 0.310244
11 C 0.143142
12 C -0.647151
13 C -0.102270
14 C 0.007862
15 C -0.205093
16 H 0.158177
17 H 0.169075
18 H 0.142868
19 H 0.160596
20 H 0.153694
21 H 0.151268
22 H 0.162566
23 H 0.168997
24 H 0.291510
25 H 0.144279
26 H 0.146117
27 H 0.144688
28 H 0.121785
29 H 0.135720
30 H 0.130543
31 O -0.401404
32 H 0.108875
33 C -0.136024
34 H 0.150379
35 H 0.146023
36 H 0.157230
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.557487
2 C -0.270448
3 C 0.043835
4 C 0.096315
5 C -0.259548
6 C 0.082812
7 O -0.391352
8 N -0.009674
9 C 0.230710
10 C 0.310244
11 C 0.264927
12 C -0.511431
13 C 0.028273
14 C 0.007862
15 C -0.096217
31 O -0.401404
33 C 0.317608
Electronic spatial extent (au): <R**2>= 4350.7041
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.0568 Y= 0.4123 Z= 3.2705
Tot= 3.8854
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -98.0377 YY= -96.2444 ZZ= -106.3779
XY= -5.9166 XZ= 4.0043 YZ= -8.4101
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.1823 YY= 3.9756 ZZ= -6.1579
XY= -5.9166 XZ= 4.0043 YZ= -8.4101
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -22.7108 YYY= -8.5505 ZZZ= 21.6109
XYY= 17.7501
XXY= -24.8231 XXZ= -3.6839 XZZ= 3.6674
YZZ= 4.2869
YYZ= 6.3574 XYZ= -11.2853
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3871.3331 YYYY= -1140.5603 ZZZZ= -780.9302
XXXY= -69.4408
XXXZ= 56.1123 YYYX= -50.0804 YYYZ= -40.7936
ZZZX= 14.8209
ZZZY= -5.0051 XXYY= -743.4972 XXZZ= -796.6771
YYZZ= -330.9846
XXYZ= -39.9764 YYXZ= -6.6682 ZZXY= -18.4528
N-N= 1.252134326816D+03 E-N=-4.247000611518D+03 KE= 7.431611774627D+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 0.009323336 -0.003468228 0.012833782
2 6 -0.009960749 0.008869550 0.002739409
3 6 -0.001733308 -0.013817708 -0.008369224
4 6 0.003399893 -0.008571684 0.003143324
5 6 0.005834273 0.039316856 -0.001702493
6 6 -0.006316872 -0.018206857 -0.003653564
7 8 -0.001983811 -0.011766616 0.002543984
8 7 0.004788111 -0.002619056 0.000626926
9 6 -0.002057785 0.009148604 0.007688340
10 6 0.025237669 0.013355935 -0.051798636
11 6 0.005683627 -0.011589225 0.060988935
12 6 -0.059978230 -0.007479959 0.027404469
13 6 0.048961553 0.009396524 -0.038925930
14 6 0.033409405 -0.011724460 0.058379964
15 6 -0.050173363 0.002557567 -0.027931110
16 1 -0.003106634 0.000082570 -0.002668775
17 1 -0.002665962 -0.000001247 -0.001721823
18 1 0.001697330 -0.001028432 -0.001966007
19 1 0.000621913 -0.001496304 -0.000130025
20 1 0.000438466 0.002852143 0.000299625
21 1 0.001230677 0.002459640 0.002084169
22 1 -0.004792334 0.000042237 -0.000430815
23 1 0.002776806 -0.002849006 0.001122700
24 1 0.004126541 0.002161317 -0.002991707
25 1 0.000821949 -0.000183838 0.001482240
26 1 -0.002713120 -0.003037156 -0.006425149
27 1 0.001477152 0.000173248 -0.000800911
28 1 0.024910697 0.002579191 -0.007938596
29 1 -0.001045267 0.005005024 -0.025765132
30 1 -0.021124112 0.002421870 -0.014673226
31 8 -0.014764846 0.005602604 -0.029234312
32 1 -0.005577735 -0.004401972 0.025107445
33 6 0.011545027 -0.002461270 0.014855206
34 1 0.000906750 0.001722903 0.005817819
35 1 0.001011396 -0.003966376 0.004749307
36 1 -0.000208443 0.000921610 -0.004740210
-------------------------------------------------------------------
Cartesian Forces: Max 0.060988935 RMS 0.017035422
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.036442785 RMS 0.007916185
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 --- 0.00277 0.00391 0.00438 0.00486 0.00560
Eigenvalues --- 0.00605 0.01141 0.01181 0.01468 0.01597
Eigenvalues --- 0.01761 0.01917 0.01939 0.01954 0.02012
Eigenvalues --- 0.02213 0.02345 0.02352 0.02387 0.02436
Eigenvalues --- 0.02587 0.04009 0.04335 0.04608 0.04791
Eigenvalues --- 0.05078 0.05483 0.05656 0.05991 0.06980
Eigenvalues --- 0.07142 0.07460 0.07937 0.07953 0.08164
Eigenvalues --- 0.08555 0.08776 0.08899 0.09988 0.10385
Eigenvalues --- 0.10560 0.11387 0.12012 0.13285 0.15710
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.17102 0.21042 0.22000 0.23448 0.23451
Eigenvalues --- 0.23483 0.23689 0.24994 0.25000 0.25000
Eigenvalues --- 0.25451 0.26544 0.26901 0.27313 0.28787
Eigenvalues --- 0.29004 0.30542 0.32550 0.33555 0.34155
Eigenvalues --- 0.34324 0.34365 0.34491 0.34539 0.34572
Eigenvalues --- 0.34588 0.34611 0.34611 0.34618 0.34667
Eigenvalues --- 0.34725 0.34725 0.34734 0.34755 0.34873
Eigenvalues --- 0.35664 0.39687 0.39717 0.39740 0.39914
Eigenvalues --- 0.43811 0.46494 0.52306 0.52828 0.53488
Eigenvalues --- 0.55815 0.89898
RFO step: Lambda=-3.43062752D-02 EMin= 2.76547708D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.06375210 RMS(Int)= 0.00149805
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93794 -0.00801 0.00000 -0.02321 -0.02339 2.91455
R2 2.96244 -0.00561 0.00000 -0.01786 -0.01779 2.94466
R3 2.06219 0.00151 0.00000 0.00396 0.00396 2.06616
R4 2.06718 0.00078 0.00000 0.00207 0.00207 2.06925
R5 2.93103 -0.00790 0.00000 -0.02243 -0.02250 2.90853
R6 2.06430 0.00219 0.00000 0.00576 0.00576 2.07007
R7 2.06375 0.00140 0.00000 0.00370 0.00370 2.06745
R8 2.92752 -0.00041 0.00000 -0.00218 -0.00225 2.92526
R9 2.06510 0.00256 0.00000 0.00676 0.00676 2.07186
R10 2.06349 0.00197 0.00000 0.00519 0.00519 2.06868
R11 2.85679 0.00193 0.00000 0.00287 0.00305 2.85984
R12 2.06311 0.00037 0.00000 0.00098 0.00098 2.06409
R13 2.06299 0.00314 0.00000 0.00824 0.00824 2.07124
R14 2.88937 0.01173 0.00000 0.03258 0.03264 2.92202
R15 2.32980 -0.00801 0.00000 -0.00858 -0.00858 2.32122
R16 2.83148 -0.00511 0.00000 -0.01419 -0.01419 2.81729
R17 2.90450 0.00332 0.00000 0.01030 0.01030 2.91480
R18 2.80087 -0.00583 0.00000 -0.01543 -0.01543 2.78544
R19 1.93382 -0.00532 0.00000 -0.01125 -0.01125 1.92256
R20 2.06310 0.00094 0.00000 0.00248 0.00248 2.06558
R21 2.06074 0.00569 0.00000 0.01491 0.01491 2.07565
R22 2.05882 0.00166 0.00000 0.00434 0.00434 2.06316
R23 2.79830 -0.03557 0.00000 -0.09414 -0.09413 2.70417
R24 2.55521 0.02884 0.00000 0.04942 0.04938 2.60459
R25 2.54010 0.03644 0.00000 0.06113 0.06118 2.60128
R26 1.98370 0.02597 0.00000 0.05991 0.05991 2.04361
R27 2.76949 -0.03519 0.00000 -0.08819 -0.08815 2.68134
R28 1.98640 0.02608 0.00000 0.06044 0.06044 2.04684
R29 2.54152 0.03432 0.00000 0.05782 0.05781 2.59933
R30 1.98681 0.02583 0.00000 0.05992 0.05992 2.04673
R31 2.78893 -0.03426 0.00000 -0.08918 -0.08924 2.69969
R32 2.57115 -0.00202 0.00000 -0.00359 -0.00359 2.56756
R33 1.98608 0.02589 0.00000 0.05996 0.05996 2.04604
R34 2.63578 0.01742 0.00000 0.03489 0.03489 2.67068
R35 2.06124 0.00503 0.00000 0.01319 0.01319 2.07443
R36 2.06123 0.00517 0.00000 0.01356 0.01356 2.07479
R37 2.06109 -0.00027 0.00000 -0.00070 -0.00070 2.06040
A1 1.96086 0.00071 0.00000 0.00459 0.00423 1.96509
A2 1.89213 0.00071 0.00000 0.01131 0.01134 1.90348
A3 1.88691 0.00289 0.00000 0.02266 0.02290 1.90980
A4 1.92615 -0.00140 0.00000 -0.01355 -0.01341 1.91274
A5 1.90865 -0.00219 0.00000 -0.01506 -0.01520 1.89344
A6 1.88733 -0.00066 0.00000 -0.00962 -0.01006 1.87727
A7 1.93909 0.00375 0.00000 0.01471 0.01471 1.95379
A8 1.90277 -0.00146 0.00000 -0.00339 -0.00347 1.89930
A9 1.91613 -0.00144 0.00000 -0.00937 -0.00950 1.90664
A10 1.90174 0.00048 0.00000 0.01118 0.01122 1.91296
A11 1.91256 -0.00146 0.00000 -0.00689 -0.00694 1.90562
A12 1.89082 0.00007 0.00000 -0.00657 -0.00658 1.88424
A13 1.93818 0.00081 0.00000 0.00005 -0.00068 1.93751
A14 1.90638 0.00092 0.00000 0.00794 0.00839 1.91477
A15 1.90942 0.00047 0.00000 0.00962 0.00959 1.91901
A16 1.90666 -0.00096 0.00000 -0.00601 -0.00595 1.90072
A17 1.90869 -0.00049 0.00000 -0.00143 -0.00110 1.90759
A18 1.89396 -0.00079 0.00000 -0.01045 -0.01062 1.88334
A19 1.91294 -0.00090 0.00000 -0.01688 -0.01708 1.89587
A20 1.90930 0.00389 0.00000 0.02831 0.02840 1.93771
A21 1.91589 -0.00219 0.00000 -0.01093 -0.01104 1.90484
A22 1.92125 -0.00440 0.00000 -0.02861 -0.02858 1.89266
A23 1.90934 0.00349 0.00000 0.02389 0.02421 1.93355
A24 1.89502 0.00010 0.00000 0.00435 0.00443 1.89945
A25 2.07187 -0.00701 0.00000 -0.02994 -0.03178 2.04009
A26 2.06173 0.00752 0.00000 0.04452 0.04194 2.10367
A27 2.11127 0.00089 0.00000 0.01921 0.01629 2.12757
A28 1.83013 0.00027 0.00000 -0.01614 -0.01643 1.81370
A29 1.91742 -0.00275 0.00000 -0.02232 -0.02226 1.89516
A30 1.97877 -0.00191 0.00000 -0.00951 -0.00921 1.96957
A31 1.87547 -0.00094 0.00000 -0.00380 -0.00434 1.87113
A32 1.92453 0.00142 0.00000 0.02282 0.02261 1.94714
A33 1.93232 0.00374 0.00000 0.02693 0.02667 1.95899
A34 2.02441 -0.00018 0.00000 -0.00029 -0.00029 2.02412
A35 1.90501 -0.00143 0.00000 -0.00918 -0.00918 1.89583
A36 1.87252 0.00166 0.00000 0.01167 0.01167 1.88419
A37 1.89835 -0.00285 0.00000 -0.01558 -0.01571 1.88264
A38 1.93830 0.00801 0.00000 0.04460 0.04459 1.98289
A39 1.93270 -0.00188 0.00000 -0.01209 -0.01220 1.92050
A40 1.89446 -0.00094 0.00000 0.00013 0.00012 1.89458
A41 1.88917 0.00026 0.00000 -0.00552 -0.00577 1.88340
A42 1.90976 -0.00277 0.00000 -0.01253 -0.01252 1.89724
A43 2.13270 -0.00340 0.00000 -0.01167 -0.01168 2.12102
A44 2.09260 0.00172 0.00000 0.00633 0.00632 2.09892
A45 2.05771 0.00168 0.00000 0.00516 0.00511 2.06282
A46 2.10839 -0.00156 0.00000 -0.00592 -0.00584 2.10255
A47 2.10863 -0.00315 0.00000 -0.01726 -0.01729 2.09134
A48 2.06615 0.00471 0.00000 0.02317 0.02313 2.08929
A49 2.09960 0.00296 0.00000 0.01298 0.01309 2.11269
A50 2.09380 0.00164 0.00000 0.00958 0.00953 2.10333
A51 2.08978 -0.00460 0.00000 -0.02256 -0.02261 2.06717
A52 2.09682 -0.00583 0.00000 -0.02131 -0.02128 2.07554
A53 2.08770 0.00296 0.00000 0.01091 0.01089 2.09859
A54 2.09867 0.00287 0.00000 0.01040 0.01039 2.10906
A55 2.08140 0.00451 0.00000 0.01650 0.01643 2.09783
A56 2.05790 0.00178 0.00000 0.00595 0.00598 2.06388
A57 2.14389 -0.00629 0.00000 -0.02245 -0.02241 2.12147
A58 2.12241 -0.00175 0.00000 -0.00739 -0.00749 2.11492
A59 2.08567 0.00401 0.00000 0.01982 0.01986 2.10554
A60 2.07510 -0.00226 0.00000 -0.01243 -0.01239 2.06271
A61 2.20221 -0.03029 0.00000 -0.10655 -0.10655 2.09566
A62 1.92299 0.00578 0.00000 0.03107 0.03082 1.95381
A63 1.92293 0.00583 0.00000 0.03127 0.03102 1.95395
A64 1.90043 -0.00953 0.00000 -0.05164 -0.05143 1.84900
A65 1.91501 -0.00306 0.00000 -0.01082 -0.01142 1.90359
A66 1.90106 0.00046 0.00000 -0.00012 0.00007 1.90114
A67 1.90107 0.00036 0.00000 -0.00075 -0.00055 1.90052
D1 -1.02692 0.00099 0.00000 0.01540 0.01564 -1.01128
D2 -3.12298 -0.00100 0.00000 -0.00541 -0.00536 -3.12834
D3 1.09143 0.00064 0.00000 0.01010 0.01011 1.10154
D4 3.12293 0.00180 0.00000 0.02164 0.02191 -3.13834
D5 1.02687 -0.00018 0.00000 0.00083 0.00091 1.02778
D6 -1.04190 0.00146 0.00000 0.01635 0.01637 -1.02553
D7 1.08084 0.00064 0.00000 0.01471 0.01488 1.09572
D8 -1.01522 -0.00134 0.00000 -0.00610 -0.00612 -1.02134
D9 -3.08399 0.00030 0.00000 0.00941 0.00934 -3.07465
D10 0.96951 0.00085 0.00000 0.01453 0.01476 0.98426
D11 -1.04116 0.00307 0.00000 0.03773 0.03779 -1.00337
D12 3.06980 0.00169 0.00000 0.02657 0.02659 3.09640
D13 3.08343 0.00125 0.00000 0.02258 0.02263 3.10607
D14 1.07277 0.00348 0.00000 0.04578 0.04567 1.11843
D15 -1.09946 0.00209 0.00000 0.03461 0.03447 -1.06498
D16 -1.12569 -0.00176 0.00000 -0.00672 -0.00640 -1.13209
D17 -3.13636 0.00047 0.00000 0.01648 0.01663 -3.11972
D18 0.97460 -0.00091 0.00000 0.00532 0.00544 0.98004
D19 0.95550 -0.00070 0.00000 -0.01409 -0.01440 0.94110
D20 -1.14844 -0.00062 0.00000 -0.01182 -0.01205 -1.16049
D21 3.06396 -0.00048 0.00000 -0.00951 -0.00987 3.05410
D22 3.05217 0.00013 0.00000 -0.00194 -0.00191 3.05026
D23 0.94823 0.00021 0.00000 0.00033 0.00044 0.94867
D24 -1.12255 0.00035 0.00000 0.00264 0.00262 -1.11993
D25 -1.16494 -0.00036 0.00000 -0.00732 -0.00737 -1.17231
D26 3.01430 -0.00028 0.00000 -0.00504 -0.00501 3.00929
D27 0.94352 -0.00014 0.00000 -0.00274 -0.00283 0.94069
D28 -0.88870 -0.00271 0.00000 -0.02497 -0.02552 -0.91422
D29 -2.99673 0.00082 0.00000 0.00305 0.00289 -2.99384
D30 1.20877 -0.00034 0.00000 -0.01287 -0.01313 1.19565
D31 1.21508 -0.00168 0.00000 -0.01899 -0.01940 1.19567
D32 -0.89295 0.00186 0.00000 0.00903 0.00901 -0.88394
D33 -2.97063 0.00069 0.00000 -0.00689 -0.00701 -2.97764
D34 -2.99759 -0.00350 0.00000 -0.03607 -0.03634 -3.03393
D35 1.17757 0.00004 0.00000 -0.00805 -0.00793 1.16964
D36 -0.90012 -0.00113 0.00000 -0.02396 -0.02394 -0.92406
D37 0.96950 0.00236 0.00000 0.06232 0.06218 1.03168
D38 -1.88131 -0.00297 0.00000 -0.06592 -0.06683 -1.94814
D39 3.07028 0.00385 0.00000 0.06870 0.06906 3.13934
D40 0.21946 -0.00149 0.00000 -0.05954 -0.05995 0.15952
D41 -1.13196 0.00344 0.00000 0.07135 0.07157 -1.06039
D42 2.30041 -0.00189 0.00000 -0.05689 -0.05744 2.24297
D43 -0.98321 -0.00246 0.00000 -0.05717 -0.05692 -1.04013
D44 1.05646 -0.00590 0.00000 -0.09228 -0.09182 0.96464
D45 -3.11915 -0.00111 0.00000 -0.04851 -0.04808 3.11595
D46 1.85907 0.00411 0.00000 0.07885 0.07825 1.93731
D47 -2.38445 0.00067 0.00000 0.04374 0.04334 -2.34111
D48 -0.27688 0.00547 0.00000 0.08752 0.08708 -0.18979
D49 -1.22524 0.00092 0.00000 0.00615 0.00621 -1.21903
D50 2.94118 -0.00002 0.00000 -0.00182 -0.00176 2.93942
D51 3.07629 0.00248 0.00000 0.03831 0.03831 3.11459
D52 0.95952 0.00154 0.00000 0.03033 0.03033 0.98986
D53 0.97363 -0.00086 0.00000 -0.00297 -0.00304 0.97060
D54 -1.14313 -0.00180 0.00000 -0.01095 -0.01101 -1.15414
D55 0.10041 -0.00090 0.00000 -0.00689 -0.00678 0.09363
D56 -3.06188 -0.00140 0.00000 -0.01808 -0.01794 -3.07982
D57 2.14629 -0.00082 0.00000 -0.01790 -0.01829 2.12800
D58 -1.01600 -0.00133 0.00000 -0.02909 -0.02944 -1.04545
D59 -2.06372 0.00126 0.00000 0.00880 0.00903 -2.05469
D60 1.05718 0.00076 0.00000 -0.00239 -0.00213 1.05505
D61 -3.14042 -0.00086 0.00000 -0.00511 -0.00501 3.13775
D62 -1.05667 0.00104 0.00000 0.01225 0.01226 -1.04441
D63 1.06887 0.00171 0.00000 0.01851 0.01840 1.08727
D64 -1.00639 -0.00155 0.00000 -0.00823 -0.00813 -1.01452
D65 1.07736 0.00035 0.00000 0.00913 0.00914 1.08650
D66 -3.08028 0.00101 0.00000 0.01539 0.01528 -3.06500
D67 3.12890 -0.00065 0.00000 -0.01327 -0.01320 3.11570
D68 -0.00796 -0.00060 0.00000 -0.01262 -0.01258 -0.02054
D69 0.00762 -0.00016 0.00000 -0.00232 -0.00229 0.00533
D70 -3.12925 -0.00010 0.00000 -0.00166 -0.00167 -3.13091
D71 -3.13221 0.00068 0.00000 0.01290 0.01297 -3.11924
D72 0.01235 0.00088 0.00000 0.01627 0.01636 0.02870
D73 -0.01043 0.00013 0.00000 0.00199 0.00198 -0.00845
D74 3.13412 0.00033 0.00000 0.00536 0.00537 3.13949
D75 -0.00052 0.00008 0.00000 0.00159 0.00161 0.00109
D76 -3.13984 0.00005 0.00000 0.00077 0.00077 -3.13907
D77 3.13646 0.00001 0.00000 0.00085 0.00088 3.13734
D78 -0.00286 -0.00002 0.00000 0.00003 0.00004 -0.00283
D79 -0.00379 -0.00002 0.00000 -0.00062 -0.00062 -0.00441
D80 3.13936 -0.00009 0.00000 -0.00162 -0.00162 3.13774
D81 3.13554 0.00001 0.00000 0.00024 0.00024 3.13578
D82 -0.00449 -0.00005 0.00000 -0.00077 -0.00076 -0.00525
D83 0.00107 -0.00001 0.00000 0.00022 0.00024 0.00131
D84 -3.14023 -0.00019 0.00000 -0.00282 -0.00282 3.14014
D85 3.14109 0.00006 0.00000 0.00123 0.00125 -3.14084
D86 -0.00021 -0.00013 0.00000 -0.00181 -0.00181 -0.00202
D87 0.00636 -0.00010 0.00000 -0.00113 -0.00110 0.00526
D88 -3.13818 -0.00029 0.00000 -0.00442 -0.00436 3.14065
D89 -3.13554 0.00009 0.00000 0.00208 0.00206 -3.13348
D90 0.00311 -0.00009 0.00000 -0.00122 -0.00119 0.00192
D91 3.14136 0.00012 0.00000 0.00203 0.00200 -3.13982
D92 0.00007 -0.00007 0.00000 -0.00113 -0.00111 -0.00103
D93 1.05666 0.00182 0.00000 0.01274 0.01336 1.07002
D94 -1.05873 -0.00193 0.00000 -0.01441 -0.01503 -1.07376
D95 3.14057 -0.00001 0.00000 -0.00051 -0.00051 3.14006
Item Value Threshold Converged?
Maximum Force 0.036443 0.000015 NO
RMS Force 0.007916 0.000010 NO
Maximum Displacement 0.322660 0.000060 NO
RMS Displacement 0.064677 0.000040 NO
Predicted change in Energy=-1.990508D-02
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.293172 -0.699966 -0.840754
2 6 0 2.522997 -0.793269 0.085293
3 6 0 2.416880 0.169788 1.281194
4 6 0 1.091161 -0.045135 2.050950
5 6 0 -0.055949 0.022333 1.066144
6 6 0 -0.041886 -0.998876 -0.094833
7 8 0 -0.852430 0.956866 1.098999
8 7 0 0.047497 -2.357033 0.513482
9 6 0 0.038509 -3.489052 -0.430502
10 6 0 -1.281182 -0.845051 -1.000165
11 6 0 -1.156377 -0.576436 -2.400162
12 6 0 -2.276470 -0.473396 -3.193658
13 6 0 -3.576897 -0.628528 -2.647659
14 6 0 -3.707088 -0.890906 -1.303701
15 6 0 -2.546853 -1.002271 -0.477632
16 1 0 1.415728 -1.403073 -1.669043
17 1 0 1.234443 0.306612 -1.267816
18 1 0 3.421639 -0.559808 -0.496007
19 1 0 2.618041 -1.818083 0.456321
20 1 0 2.457343 1.206239 0.925975
21 1 0 3.259842 0.014170 1.962051
22 1 0 0.945451 0.731674 2.804869
23 1 0 1.119086 -1.020963 2.549255
24 1 0 -0.732696 -2.477582 1.155217
25 1 0 0.112924 -4.411438 0.151254
26 1 0 -0.867459 -3.538469 -1.049562
27 1 0 0.908903 -3.435249 -1.087390
28 1 0 -0.175432 -0.458284 -2.839803
29 1 0 -2.182751 -0.272409 -4.253853
30 1 0 -4.449403 -0.541288 -3.283416
31 8 0 -4.958619 -1.035243 -0.794887
32 1 0 -2.687119 -1.208581 0.575951
33 6 0 -5.137071 -1.303370 0.581184
34 1 0 -4.737711 -0.498016 1.211226
35 1 0 -4.674068 -2.253752 0.877597
36 1 0 -6.214200 -1.372123 0.735624
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.542316 0.000000
3 C 2.553792 1.539129 0.000000
4 C 2.971795 2.544340 1.547981 0.000000
5 C 2.445016 2.877193 2.486539 1.513360 0.000000
6 C 1.558244 2.579408 3.050370 2.607260 1.546264
7 O 3.333368 3.934981 3.367651 2.384903 1.228337
8 N 2.476193 2.959190 3.547983 2.966128 2.444896
9 C 3.085691 3.702157 4.687607 4.373356 3.818205
10 C 2.583362 3.956347 4.462080 3.946794 2.554053
11 C 2.906424 4.445480 5.184341 5.014589 3.685748
12 C 4.281335 5.821402 6.516557 6.247420 4.829324
13 C 5.194957 6.686170 7.211002 6.648913 5.158781
14 C 5.025274 6.383792 6.731251 5.915421 4.447582
15 C 3.868984 5.105286 5.394982 4.532657 3.104457
16 H 1.093363 2.162314 3.490000 3.973373 3.417435
17 H 1.095002 2.168182 2.813242 3.340429 2.682032
18 H 2.160757 1.095433 2.168017 3.490417 3.856531
19 H 2.165148 1.094047 2.161600 2.831528 3.302914
20 H 2.847849 2.170043 1.096380 2.167478 2.781712
21 H 3.497642 2.171893 1.094700 2.171312 3.434703
22 H 3.932057 3.494309 2.191439 1.092272 2.128176
23 H 3.409619 2.844981 2.170285 1.096051 2.160738
24 H 3.353798 3.818531 4.116341 3.169478 2.591427
25 H 4.018967 4.347868 5.250963 4.861111 4.530328
26 H 3.573378 4.507684 5.474530 5.064855 4.220672
27 H 2.773133 3.310672 4.569516 4.623340 4.186111
28 H 2.492269 3.993736 4.908887 5.068966 3.937219
29 H 4.890203 6.422114 7.210332 7.107791 5.736944
30 H 6.242510 7.747648 8.275695 7.707105 6.207960
31 O 6.260943 7.537098 7.756301 6.758620 5.349587
32 H 4.255403 5.249623 5.333674 4.219553 2.945928
33 C 6.613171 7.693033 7.728026 6.521828 5.273563
34 H 6.373614 7.353420 7.186030 5.906436 4.712824
35 H 6.401166 7.386372 7.504530 6.284315 5.152002
36 H 7.700480 8.780467 8.784684 7.540509 6.322800
6 7 8 9 10
6 C 0.000000
7 O 2.430462 0.000000
8 N 1.490847 3.483479 0.000000
9 C 2.513983 4.785324 1.473992 0.000000
10 C 1.542447 2.799504 2.518453 3.009459 0.000000
11 C 2.595205 3.832431 3.620657 3.713576 1.430986
12 C 3.856450 4.743463 4.763591 4.699823 2.437239
13 C 4.376115 4.896288 5.110457 5.115617 2.833977
14 C 3.860923 4.163688 4.421379 4.641373 2.445252
15 C 2.534049 3.032334 3.090038 3.587533 1.378289
16 H 2.183152 4.286713 2.746910 2.789628 2.834097
17 H 2.170070 3.221752 3.417143 4.066745 2.779628
18 H 3.514218 4.807496 3.953976 4.475525 4.738362
19 H 2.837267 4.489716 2.627057 3.198839 4.274586
20 H 3.485790 3.323661 4.321391 5.453122 4.679143
21 H 4.019756 4.306311 4.247366 5.326711 5.489434
22 H 3.518226 2.488591 3.949289 5.394877 4.682120
23 H 2.887827 3.146732 2.660405 4.017220 4.288428
24 H 2.055824 3.436995 1.017377 2.032813 2.758925
25 H 3.424924 5.536138 2.087120 1.093058 3.998552
26 H 2.835950 4.982427 2.162416 1.098388 2.725456
27 H 2.797335 5.212798 2.113614 1.091779 3.393112
28 H 2.800881 4.239710 3.859983 3.877635 2.180949
29 H 4.733762 5.651008 5.661020 5.467979 3.424504
30 H 5.459180 5.864148 6.159177 6.080278 3.917030
31 O 4.966454 4.941264 5.340427 5.579001 3.688070
32 H 2.737003 2.885970 2.966643 3.693582 2.143118
33 C 5.148847 4.871852 5.290986 5.708532 4.192684
34 H 4.899737 4.150263 5.180831 5.869740 4.118043
35 H 4.896676 4.996198 4.736710 5.044350 4.125785
36 H 6.239105 5.857030 6.342574 6.703552 5.255990
11 12 13 14 15
11 C 0.000000
12 C 1.376540 0.000000
13 C 2.433698 1.418905 0.000000
14 C 2.794145 2.406849 1.375506 0.000000
15 C 2.410577 2.780218 2.430986 1.428614 0.000000
16 H 2.798854 4.101350 5.146252 5.161301 4.157180
17 H 2.788906 4.079679 5.091899 5.084689 4.078696
18 H 4.958257 6.305016 7.322147 7.181974 5.984898
19 H 4.893609 6.251940 7.030433 6.630580 5.311680
20 H 5.224949 6.496271 7.249088 6.882564 5.647088
21 H 6.235439 7.580884 8.270640 7.747413 6.379883
22 H 5.763782 6.914861 7.213311 6.415547 5.096819
23 H 5.465534 6.694077 7.015281 6.176903 4.754103
24 H 4.053959 5.031174 5.096111 4.172629 2.852000
25 H 4.777875 5.692610 5.979891 5.394769 4.369477
26 H 3.268216 3.997140 4.285175 3.890716 3.095120
27 H 3.763185 4.832757 5.516749 5.275211 4.270063
28 H 1.081432 2.130680 3.411138 3.875483 3.391078
29 H 2.140571 1.083140 2.156460 3.377801 3.863303
30 H 3.409603 2.175845 1.083081 2.143020 3.421202
31 O 4.152645 3.641936 2.346772 1.358696 2.432767
32 H 3.405881 3.862522 3.394087 2.162023 1.082716
33 C 5.026209 4.808464 3.648970 2.401618 2.814424
34 H 5.086672 5.045921 4.031814 2.746162 2.811828
35 H 5.092273 5.049085 4.033927 2.747810 2.815652
36 H 6.003985 5.634952 4.353723 3.267418 3.880491
16 17 18 19 20
16 H 0.000000
17 H 1.765466 0.000000
18 H 2.472002 2.475925 0.000000
19 H 2.476886 3.066157 1.770863 0.000000
20 H 3.824604 2.667871 2.463904 3.064788 0.000000
21 H 4.312097 3.823586 2.529364 2.456885 1.771577
22 H 4.979377 4.104992 4.323797 3.848960 2.457900
23 H 4.245944 4.042993 3.845522 2.694929 3.063723
24 H 3.707659 4.182399 4.864453 3.485804 4.878467
25 H 3.749806 5.052877 5.118750 3.618587 6.136350
26 H 3.186945 4.387513 5.251211 4.168468 6.121218
27 H 2.173691 3.760326 3.864161 2.814147 5.291004
28 H 2.189770 2.245875 4.294486 4.529567 4.887047
29 H 4.572602 4.574810 6.753754 6.900902 7.109676
30 H 6.143991 6.089965 8.350047 8.097196 8.275020
31 O 6.444513 6.354389 8.399054 7.719076 7.936127
32 H 4.680938 4.590635 6.235939 5.341397 5.693800
33 C 6.929115 6.826934 8.658219 7.773177 8.005757
34 H 6.854188 6.516111 8.336274 7.511295 7.399639
35 H 6.655422 6.787397 8.384313 7.317249 7.926595
36 H 7.999948 7.893934 9.748137 8.847902 9.048748
21 22 23 24 25
21 H 0.000000
22 H 2.565455 0.000000
23 H 2.449315 1.779669 0.000000
24 H 4.774952 3.979555 2.737549 0.000000
25 H 5.724342 5.846912 4.272949 2.337266 0.000000
26 H 6.222995 6.031368 4.820340 2.450447 1.779097
27 H 5.169574 5.702128 4.370142 2.939601 1.766569
28 H 5.923017 5.876624 5.570846 4.510908 4.965582
29 H 8.266886 7.785845 7.598995 6.018595 6.465806
30 H 9.341087 8.233596 8.078254 6.104474 6.898539
31 O 8.731843 7.137107 6.937001 4.872543 6.165584
32 H 6.227579 4.682759 4.291424 2.401184 4.275383
33 C 8.611089 6.788465 6.564492 4.594215 6.116156
34 H 8.049033 6.029110 6.030412 4.467882 6.321952
35 H 8.322646 6.648770 6.154254 3.957472 5.300799
36 H 9.653155 7.743923 7.562384 5.607583 7.043537
26 27 28 29 30
26 H 0.000000
27 H 1.779761 0.000000
28 H 3.629243 3.620643 0.000000
29 H 4.760737 5.439519 2.462400 0.000000
30 H 5.177211 6.473714 4.297732 2.480273 0.000000
31 O 4.802977 6.346133 5.233874 4.500200 2.587676
32 H 3.373697 4.544901 4.305681 4.945483 4.294838
33 C 5.087689 6.624413 6.085653 5.759207 3.998598
34 H 5.416121 6.767217 6.101377 6.037036 4.504087
35 H 4.455862 6.035451 6.105775 6.038556 4.505223
36 H 6.038839 7.636652 7.077110 6.508212 4.467379
31 32 33 34 35
31 O 0.000000
32 H 2.658751 0.000000
33 C 1.413262 2.451790 0.000000
34 H 2.088517 2.261284 1.097742 0.000000
35 H 2.088764 2.265246 1.097934 1.788286 0.000000
36 H 2.008092 3.534479 1.090314 1.780528 1.780290
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.041427 1.205941 -0.278961
2 6 0 -3.494071 0.769463 0.000413
3 6 0 -3.838892 -0.559983 -0.694275
4 6 0 -2.818087 -1.662260 -0.321196
5 6 0 -1.423151 -1.139381 -0.587670
6 6 0 -0.998714 0.139142 0.171388
7 8 0 -0.741507 -1.613208 -1.493022
8 7 0 -1.189595 -0.127515 1.625721
9 6 0 -0.805591 0.964602 2.538121
10 6 0 0.452325 0.541494 -0.162891
11 6 0 0.764778 1.823956 -0.715507
12 6 0 2.070665 2.171784 -0.977302
13 6 0 3.135262 1.272914 -0.709056
14 6 0 2.845422 0.039282 -0.174115
15 6 0 1.491712 -0.323925 0.102450
16 1 0 -1.846629 2.149823 0.237357
17 1 0 -1.914670 1.384034 -1.351921
18 1 0 -4.172688 1.554446 -0.350663
19 1 0 -3.636043 0.658615 1.079531
20 1 0 -3.830818 -0.421803 -1.781882
21 1 0 -4.843381 -0.883802 -0.403564
22 1 0 -2.971995 -2.559405 -0.924936
23 1 0 -2.940515 -1.922317 0.736494
24 1 0 -0.649607 -0.951877 1.878495
25 1 0 -1.002129 0.632069 3.560652
26 1 0 0.252000 1.250968 2.460966
27 1 0 -1.421657 1.845523 2.347270
28 1 0 -0.029461 2.527461 -0.924702
29 1 0 2.308189 3.143190 -1.393408
30 1 0 4.157689 1.558812 -0.923460
31 8 0 3.874996 -0.811365 0.075747
32 1 0 1.300646 -1.303366 0.522525
33 6 0 3.620873 -2.089313 0.623085
34 1 0 2.989529 -2.699600 -0.035695
35 1 0 3.150134 -2.025674 1.612940
36 1 0 4.594056 -2.570210 0.725246
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
Initial guess from the checkpoint file: "methoxy3.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999958 -0.005886 0.003309 0.006185 Ang= -1.05 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17467707.
NFock= 13 Conv=0.56D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.005413932 -0.001265276 0.004598878
2 6 -0.003245812 0.003195339 0.000632699
3 6 -0.000136984 -0.004764164 -0.002911367
4 6 0.001298494 -0.002770330 0.001215860
5 6 -0.003337307 0.013777404 0.000725584
6 6 -0.002856231 -0.007439213 -0.000698559
7 8 0.002181469 -0.007092084 0.000421794
8 7 -0.001092379 0.000253570 -0.001404300
9 6 -0.000435495 0.003486117 0.003780916
10 6 0.015756559 0.006286496 -0.021987236
11 6 0.008942888 -0.003760203 0.022534260
12 6 -0.024426002 -0.001255311 0.000552760
13 6 0.015172539 0.004583034 -0.020702378
14 6 0.018563618 -0.004783950 0.027428883
15 6 -0.022614406 -0.001283868 -0.003559827
16 1 -0.000826134 0.001134122 -0.001369805
17 1 0.000158901 0.000168047 -0.000980395
18 1 0.000529866 -0.000663703 -0.000255636
19 1 0.000899154 -0.000538919 -0.000674724
20 1 0.000716004 0.000838588 0.000264877
21 1 0.000361067 0.001786288 0.000577625
22 1 -0.000867713 0.000346258 0.000201505
23 1 -0.000667481 0.000145718 -0.001613365
24 1 0.000017467 -0.000172513 0.000408559
25 1 0.000167388 -0.000512114 -0.000132306
26 1 -0.000004716 -0.000313776 -0.001488461
27 1 0.000383836 -0.000802907 -0.000363006
28 1 -0.000050574 0.000606486 -0.001409464
29 1 0.000910460 0.000424324 -0.002044854
30 1 -0.002068704 -0.000155288 0.000273460
31 8 -0.009284885 0.001329543 -0.009048129
32 1 0.001977221 0.000481266 0.000470981
33 6 -0.001159287 -0.001606627 0.008824583
34 1 0.000000777 -0.000020431 -0.001046998
35 1 -0.000071492 0.000327673 -0.000947777
36 1 -0.000306036 0.000030406 -0.000274637
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Update second derivatives using D2CorX and points 1 2
DE= -2.10D-02 DEPred=-1.99D-02 R= 1.05D+00
TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1971D+00
Trust test= 1.05D+00 RLast= 3.99D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00277 0.00391 0.00441 0.00479 0.00543
Eigenvalues --- 0.00605 0.01149 0.01205 0.01472 0.01600
Eigenvalues --- 0.01761 0.01934 0.01954 0.01966 0.02021
Eigenvalues --- 0.02213 0.02338 0.02373 0.02393 0.02439
Eigenvalues --- 0.02599 0.03964 0.04357 0.04631 0.04781
Eigenvalues --- 0.05074 0.05409 0.05550 0.06024 0.06899
Eigenvalues --- 0.07015 0.07554 0.07953 0.08101 0.08238
Eigenvalues --- 0.08454 0.08749 0.09155 0.09914 0.10118
Eigenvalues --- 0.10742 0.11397 0.12063 0.13230 0.15629
Eigenvalues --- 0.15812 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16553
Eigenvalues --- 0.17005 0.20932 0.21781 0.22394 0.23444
Eigenvalues --- 0.23498 0.23549 0.24549 0.24990 0.25417
Eigenvalues --- 0.26110 0.26522 0.27246 0.27756 0.28758
Eigenvalues --- 0.29055 0.29824 0.30493 0.32567 0.33675
Eigenvalues --- 0.34308 0.34365 0.34478 0.34520 0.34547
Eigenvalues --- 0.34575 0.34592 0.34611 0.34614 0.34635
Eigenvalues --- 0.34668 0.34725 0.34734 0.34756 0.34856
Eigenvalues --- 0.34876 0.39698 0.39707 0.39855 0.41805
Eigenvalues --- 0.43869 0.46123 0.51734 0.52616 0.53386
Eigenvalues --- 0.54000 0.89793
Quartic linear search produced a step of 0.25470.
R1 2.91455 -0.00268 -0.00596 -0.00824 -0.01432 2.90023
R2 2.94466 0.00249 -0.00453 0.01428 0.00979 2.95445
R3 2.06616 0.00022 0.00101 0.00023 0.00124 2.06740
R4 2.06925 0.00053 0.00053 0.00161 0.00214 2.07139
R5 2.90853 -0.00225 -0.00573 -0.00614 -0.01191 2.89662
R6 2.07007 0.00043 0.00147 0.00075 0.00222 2.07229
R7 2.06745 0.00036 0.00094 0.00077 0.00171 2.06916
R8 2.92526 0.00090 -0.00057 0.00426 0.00364 2.92891
R9 2.07186 0.00073 0.00172 0.00169 0.00341 2.07527
R10 2.06868 0.00039 0.00132 0.00067 0.00200 2.07068
R11 2.85984 0.00031 0.00078 0.00034 0.00125 2.86109
R12 2.06409 0.00050 0.00025 0.00164 0.00189 2.06598
R13 2.07124 -0.00088 0.00210 -0.00422 -0.00212 2.06911
R14 2.92202 0.00290 0.00831 0.00688 0.01524 2.93725
R15 2.32122 -0.00680 -0.00218 -0.00840 -0.01058 2.31064
R16 2.81729 -0.00150 -0.00361 -0.00374 -0.00736 2.80994
R17 2.91480 -0.00041 0.00262 -0.00319 -0.00057 2.91423
R18 2.78544 -0.00257 -0.00393 -0.00712 -0.01105 2.77440
R19 1.92256 0.00026 -0.00287 0.00219 -0.00068 1.92189
R20 2.06558 0.00037 0.00063 0.00098 0.00162 2.06719
R21 2.07565 0.00086 0.00380 0.00104 0.00484 2.08049
R22 2.06316 0.00049 0.00111 0.00113 0.00224 2.06540
R23 2.70417 -0.01442 -0.02397 -0.03889 -0.06285 2.64132
R24 2.60459 0.01448 0.01258 0.02689 0.03949 2.64407
R25 2.60128 0.01283 0.01558 0.02044 0.03602 2.63731
R26 2.04361 0.00059 0.01526 -0.00600 0.00926 2.05287
R27 2.68134 -0.01401 -0.02245 -0.03606 -0.05853 2.62281
R28 2.04684 0.00216 0.01539 -0.00121 0.01418 2.06102
R29 2.59933 0.01514 0.01472 0.02633 0.04104 2.64037
R30 2.04673 0.00149 0.01526 -0.00321 0.01205 2.05878
R31 2.69969 -0.01249 -0.02273 -0.03151 -0.05424 2.64545
R32 2.56756 0.00903 -0.00091 0.02158 0.02067 2.58823
R33 2.04604 0.00011 0.01527 -0.00751 0.00777 2.05380
R34 2.67068 0.00682 0.00889 0.01368 0.02256 2.69324
R35 2.07443 -0.00061 0.00336 -0.00395 -0.00059 2.07384
R36 2.07479 -0.00057 0.00345 -0.00385 -0.00039 2.07440
R37 2.06040 0.00026 -0.00018 0.00102 0.00084 2.06124
A1 1.96509 0.00038 0.00108 0.00709 0.00793 1.97302
A2 1.90348 0.00021 0.00289 0.00765 0.01050 1.91397
A3 1.90980 0.00033 0.00583 -0.00585 0.00013 1.90994
A4 1.91274 -0.00020 -0.00342 0.00373 0.00028 1.91302
A5 1.89344 -0.00013 -0.00387 -0.00027 -0.00419 1.88925
A6 1.87727 -0.00065 -0.00256 -0.01342 -0.01612 1.86115
A7 1.95379 0.00077 0.00375 -0.00223 0.00156 1.95535
A8 1.89930 0.00003 -0.00088 0.00097 0.00008 1.89938
A9 1.90664 -0.00057 -0.00242 0.00150 -0.00102 1.90562
A10 1.91296 0.00006 0.00286 0.00155 0.00443 1.91739
A11 1.90562 0.00007 -0.00177 0.00649 0.00467 1.91029
A12 1.88424 -0.00040 -0.00168 -0.00858 -0.01026 1.87398
A13 1.93751 0.00014 -0.00017 0.00192 0.00136 1.93887
A14 1.91477 0.00049 0.00214 0.00073 0.00314 1.91791
A15 1.91901 0.00023 0.00244 0.00816 0.01054 1.92955
A16 1.90072 -0.00033 -0.00151 -0.00083 -0.00233 1.89839
A17 1.90759 0.00011 -0.00028 0.00176 0.00162 1.90921
A18 1.88334 -0.00068 -0.00271 -0.01223 -0.01501 1.86833
A19 1.89587 0.00089 -0.00435 0.00612 0.00176 1.89762
A20 1.93771 0.00045 0.00723 0.00552 0.01285 1.95055
A21 1.90484 -0.00016 -0.00281 -0.00020 -0.00316 1.90168
A22 1.89266 -0.00117 -0.00728 -0.00033 -0.00774 1.88493
A23 1.93355 -0.00047 0.00617 -0.01674 -0.01043 1.92313
A24 1.89945 0.00046 0.00113 0.00542 0.00652 1.90597
A25 2.04009 -0.00246 -0.00809 -0.01310 -0.02205 2.01805
A26 2.10367 0.00260 0.01068 0.01390 0.02313 2.12680
A27 2.12757 0.00004 0.00415 0.00417 0.00673 2.13430
A28 1.81370 -0.00036 -0.00419 -0.00146 -0.00565 1.80805
A29 1.89516 0.00038 -0.00567 0.01772 0.01200 1.90717
A30 1.96957 0.00133 -0.00235 0.02050 0.01815 1.98771
A31 1.87113 -0.00010 -0.00111 -0.01293 -0.01416 1.85697
A32 1.94714 -0.00074 0.00576 -0.01517 -0.00951 1.93763
A33 1.95899 -0.00053 0.00679 -0.00899 -0.00261 1.95638
A34 2.02412 0.00075 -0.00007 0.00484 0.00475 2.02888
A35 1.89583 -0.00041 -0.00234 0.00060 -0.00176 1.89407
A36 1.88419 0.00008 0.00297 0.00179 0.00475 1.88894
A37 1.88264 0.00025 -0.00400 0.00493 0.00087 1.88351
A38 1.98289 0.00120 0.01136 0.00223 0.01355 1.99644
A39 1.92050 0.00056 -0.00311 0.00526 0.00212 1.92262
A40 1.89458 -0.00033 0.00003 -0.00053 -0.00055 1.89403
A41 1.88340 -0.00075 -0.00147 -0.00601 -0.00754 1.87585
A42 1.89724 -0.00103 -0.00319 -0.00632 -0.00952 1.88772
A43 2.12102 0.00488 -0.00297 0.02546 0.02243 2.14345
A44 2.09892 -0.00584 0.00161 -0.02969 -0.02813 2.07079
A45 2.06282 0.00095 0.00130 0.00395 0.00527 2.06809
A46 2.10255 -0.00065 -0.00149 -0.00359 -0.00506 2.09748
A47 2.09134 0.00173 -0.00440 0.01583 0.01141 2.10275
A48 2.08929 -0.00108 0.00589 -0.01222 -0.00634 2.08295
A49 2.11269 0.00068 0.00333 0.00068 0.00399 2.11668
A50 2.10333 -0.00108 0.00243 -0.00867 -0.00624 2.09709
A51 2.06717 0.00040 -0.00576 0.00799 0.00224 2.06941
A52 2.07554 0.00093 -0.00542 0.00803 0.00257 2.07810
A53 2.09859 0.00104 0.00277 0.00728 0.01008 2.10867
A54 2.10906 -0.00196 0.00265 -0.01531 -0.01264 2.09641
A55 2.09783 -0.00197 0.00418 -0.01143 -0.00725 2.09058
A56 2.06388 -0.00776 0.00152 -0.03917 -0.03764 2.02624
A57 2.12147 0.00973 -0.00571 0.05059 0.04489 2.16636
A58 2.11492 0.00006 -0.00191 0.00238 0.00050 2.11542
A59 2.10554 -0.00211 0.00506 -0.01962 -0.01458 2.09096
A60 2.06271 0.00205 -0.00316 0.01723 0.01406 2.07677
A61 2.09566 0.00089 -0.02714 0.01992 -0.00722 2.08844
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RMS Force 0.002908 0.000010 NO
Input orientation:
---------------------------------------------------------------------
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Deg. of freedom 102
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25 1 0 -0.957890 0.409647 3.566488
26 1 0 0.217187 1.202494 2.487420
27 1 0 -1.494216 1.679273 2.466572
28 1 0 -0.024858 2.567301 -0.900414
29 1 0 2.337893 3.178382 -1.317237
30 1 0 4.159278 1.579149 -0.853863
31 8 0 3.881992 -0.793998 0.072254
32 1 0 1.259838 -1.300688 0.477316
33 6 0 3.656836 -2.103603 0.587464
34 1 0 3.039136 -2.705125 -0.091480
35 1 0 3.184553 -2.073752 1.577949
36 1 0 4.643637 -2.560043 0.674893
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999842 -0.017634 -0.000414 -0.002134 Ang= -2.04 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= 13 Conv=0.57D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001552944 -0.001144075 -0.000600385
2 6 -0.000210836 -0.000405530 0.000188950
3 6 -0.000283456 -0.000067186 0.000893789
4 6 0.001050662 0.001343784 0.000071692
5 6 -0.001678361 0.000590547 0.001076924
6 6 -0.000891283 -0.000963390 0.001225689
7 8 0.000783093 -0.000610263 0.000508718
8 7 -0.000462760 0.000634176 -0.001281227
9 6 0.000350146 0.000385688 0.000544777
10 6 0.006761714 0.000172205 -0.001741442
11 6 0.006559235 0.000497968 0.001004960
12 6 -0.002332870 0.001670310 -0.008112264
13 6 -0.003433528 0.000942676 -0.005651936
14 6 0.000913984 -0.001001687 0.006079789
15 6 -0.007421320 -0.002115891 0.005564130
16 1 -0.000471483 0.000123940 -0.000810096
17 1 -0.000198446 0.000239564 -0.000245895
18 1 -0.000086602 -0.000213240 0.000139028
19 1 0.000635512 -0.000170151 -0.000029106
20 1 0.000241807 -0.000117915 -0.000132678
21 1 -0.000172446 0.000501598 0.000080725
22 1 0.000863171 0.000093958 0.000125150
23 1 -0.000887780 0.000256397 -0.000930318
24 1 0.000368202 -0.000629453 0.000502368
25 1 -0.000279185 -0.000142512 -0.000362825
26 1 0.000257001 0.000407080 0.000140776
27 1 0.000329987 -0.000200734 0.000001669
28 1 -0.002293839 -0.000096124 0.000068812
29 1 0.001168931 -0.000516382 0.002741626
30 1 0.001526481 -0.000531404 0.002650182
31 8 -0.000892278 0.000257230 -0.002085180
32 1 0.000688422 0.000759432 -0.001922452
33 6 0.000738018 -0.000383551 0.002309923
34 1 0.000043469 -0.000184921 -0.000982961
35 1 0.000022474 0.000554474 -0.000875651
36 1 0.000247112 0.000063380 -0.000155262
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 2 3
DE= -3.73D-03 DEPred=-3.80D-03 R= 9.81D-01
TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.2003D-01
Trust test= 9.81D-01 RLast= 2.73D-01 DXMaxT set to 8.20D-01
ITU= 1 1 0
Eigenvalues --- 0.00277 0.00390 0.00440 0.00475 0.00538
Eigenvalues --- 0.00602 0.01142 0.01232 0.01471 0.01589
Eigenvalues --- 0.01761 0.01927 0.01946 0.01960 0.02010
Eigenvalues --- 0.02213 0.02297 0.02340 0.02388 0.02434
Eigenvalues --- 0.02593 0.03893 0.04303 0.04561 0.04768
Eigenvalues --- 0.05030 0.05411 0.05692 0.06028 0.06787
Eigenvalues --- 0.07060 0.07536 0.07999 0.08141 0.08325
Eigenvalues --- 0.08445 0.08835 0.09289 0.09966 0.10172
Eigenvalues --- 0.10784 0.11465 0.12102 0.13213 0.14898
Eigenvalues --- 0.15739 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16400
Eigenvalues --- 0.17095 0.20278 0.21423 0.22171 0.23444
Eigenvalues --- 0.23505 0.23654 0.24848 0.24983 0.25399
Eigenvalues --- 0.26495 0.26742 0.27239 0.28256 0.28775
Eigenvalues --- 0.29336 0.30405 0.30892 0.32639 0.33867
Eigenvalues --- 0.34308 0.34365 0.34489 0.34539 0.34568
Eigenvalues --- 0.34588 0.34611 0.34612 0.34630 0.34654
Eigenvalues --- 0.34725 0.34729 0.34749 0.34839 0.34859
Eigenvalues --- 0.35241 0.39700 0.39749 0.39865 0.41815
Eigenvalues --- 0.43870 0.45588 0.49501 0.52500 0.53422
Eigenvalues --- 0.54489 0.89686
Quartic linear search produced a step of 0.03568.
R1 2.90023 0.00085 -0.00051 -0.00073 -0.00123 2.89900
R2 2.95445 -0.00131 0.00035 -0.00479 -0.00446 2.94999
R3 2.06740 0.00049 0.00004 0.00162 0.00167 2.06907
R4 2.07139 0.00032 0.00008 0.00122 0.00129 2.07269
R5 2.89662 0.00087 -0.00043 -0.00073 -0.00113 2.89548
R6 2.07229 -0.00019 0.00008 -0.00026 -0.00018 2.07210
R7 2.06916 0.00020 0.00006 0.00081 0.00087 2.07003
R8 2.92891 -0.00049 0.00013 -0.00109 -0.00094 2.92796
R9 2.07527 -0.00006 0.00012 0.00027 0.00039 2.07566
R10 2.07068 -0.00015 0.00007 -0.00018 -0.00011 2.07057
R11 2.86109 0.00016 0.00004 0.00265 0.00269 2.86377
R12 2.06598 0.00003 0.00007 0.00031 0.00038 2.06636
R13 2.06911 -0.00062 -0.00008 -0.00198 -0.00206 2.06706
R14 2.93725 0.00170 0.00054 0.01027 0.01079 2.94805
R15 2.31064 -0.00096 -0.00038 -0.00232 -0.00269 2.30794
R16 2.80994 -0.00059 -0.00026 -0.00279 -0.00305 2.80688
R17 2.91423 -0.00117 -0.00002 -0.00413 -0.00415 2.91009
R18 2.77440 -0.00054 -0.00039 -0.00297 -0.00336 2.77104
R19 1.92189 0.00007 -0.00002 -0.00003 -0.00006 1.92183
R20 2.06719 -0.00009 0.00006 -0.00006 -0.00001 2.06719
R21 2.08049 -0.00031 0.00017 -0.00024 -0.00006 2.08043
R22 2.06540 0.00027 0.00008 0.00109 0.00117 2.06658
R23 2.64132 0.00244 -0.00224 -0.00033 -0.00257 2.63875
R24 2.64407 0.00604 0.00141 0.01609 0.01750 2.66158
R25 2.63731 0.00477 0.00129 0.01328 0.01456 2.65187
R26 2.05287 -0.00209 0.00033 -0.00376 -0.00343 2.04944
R27 2.62281 0.00300 -0.00209 0.00142 -0.00067 2.62214
R28 2.06102 -0.00270 0.00051 -0.00483 -0.00433 2.05670
R29 2.64037 0.00517 0.00146 0.01444 0.01591 2.65628
R30 2.05878 -0.00279 0.00043 -0.00531 -0.00488 2.05390
R31 2.64545 -0.00077 -0.00193 -0.00905 -0.01098 2.63447
R32 2.58823 -0.00081 0.00074 0.00057 0.00130 2.58954
R33 2.05380 -0.00209 0.00028 -0.00393 -0.00365 2.05015
R34 2.69324 0.00012 0.00081 0.00305 0.00385 2.69709
R35 2.07384 -0.00069 -0.00002 -0.00197 -0.00199 2.07185
R36 2.07440 -0.00071 -0.00001 -0.00198 -0.00200 2.07240
R37 2.06124 -0.00027 0.00003 -0.00071 -0.00068 2.06056
A1 1.97302 -0.00040 0.00028 0.00047 0.00070 1.97372
A2 1.91397 0.00052 0.00037 0.00858 0.00898 1.92296
A3 1.90994 0.00025 0.00000 0.00000 0.00001 1.90994
A4 1.91302 -0.00015 0.00001 -0.00076 -0.00077 1.91226
A5 1.88925 0.00004 -0.00015 -0.00345 -0.00359 1.88566
A6 1.86115 -0.00026 -0.00057 -0.00538 -0.00597 1.85518
A7 1.95535 0.00019 0.00006 -0.00516 -0.00519 1.95016
A8 1.89938 0.00003 0.00000 -0.00119 -0.00119 1.89819
A9 1.90562 0.00008 -0.00004 0.00679 0.00679 1.91241
A10 1.91739 -0.00014 0.00016 -0.00091 -0.00074 1.91665
A11 1.91029 0.00001 0.00017 0.00467 0.00486 1.91515
A12 1.87398 -0.00018 -0.00037 -0.00416 -0.00454 1.86944
A13 1.93887 -0.00001 0.00005 0.00089 0.00093 1.93980
A14 1.91791 0.00000 0.00011 -0.00225 -0.00215 1.91575
A15 1.92955 0.00010 0.00038 0.00498 0.00538 1.93492
A16 1.89839 0.00006 -0.00008 0.00109 0.00102 1.89941
A17 1.90921 -0.00001 0.00006 -0.00056 -0.00053 1.90868
A18 1.86833 -0.00014 -0.00054 -0.00439 -0.00492 1.86340
A19 1.89762 0.00029 0.00006 0.00910 0.00914 1.90677
A20 1.95055 -0.00045 0.00046 -0.00296 -0.00255 1.94801
A21 1.90168 0.00022 -0.00011 -0.00060 -0.00068 1.90100
A22 1.88493 0.00049 -0.00028 0.00654 0.00627 1.89120
A23 1.92313 -0.00081 -0.00037 -0.01467 -0.01505 1.90808
A24 1.90597 0.00023 0.00023 0.00227 0.00251 1.90848
A25 2.01805 -0.00031 -0.00079 -0.00078 -0.00174 2.01631
A26 2.12680 -0.00050 0.00083 -0.00183 -0.00098 2.12581
A27 2.13430 0.00076 0.00024 0.00142 0.00168 2.13597
A28 1.80805 0.00048 -0.00020 0.00777 0.00759 1.81564
A29 1.90717 -0.00022 0.00043 -0.00567 -0.00532 1.90185
A30 1.98771 -0.00178 0.00065 -0.02130 -0.02066 1.96706
A31 1.85697 0.00014 -0.00051 0.00847 0.00793 1.86489
A32 1.93763 0.00058 -0.00034 0.00811 0.00779 1.94542
A33 1.95638 0.00087 -0.00009 0.00468 0.00437 1.96075
A34 2.02888 -0.00126 0.00017 -0.00334 -0.00318 2.02570
A35 1.89407 0.00071 -0.00006 0.00784 0.00777 1.90184
A36 1.88894 0.00034 0.00017 0.00545 0.00561 1.89456
A37 1.88351 0.00065 0.00003 0.00454 0.00457 1.88808
A38 1.99644 -0.00061 0.00048 -0.00250 -0.00202 1.99443
A39 1.92262 0.00012 0.00008 0.00086 0.00093 1.92355
A40 1.89403 -0.00007 -0.00002 -0.00057 -0.00059 1.89344
A41 1.87585 -0.00020 -0.00027 -0.00106 -0.00134 1.87451
A42 1.88772 0.00012 -0.00034 -0.00124 -0.00158 1.88614
A43 2.14345 -0.00067 0.00080 -0.00053 0.00026 2.14371
A44 2.07079 0.00013 -0.00100 -0.00234 -0.00335 2.06744
A45 2.06809 0.00055 0.00019 0.00312 0.00330 2.07139
A46 2.09748 0.00036 -0.00018 0.00147 0.00128 2.09876
A47 2.10275 0.00079 0.00041 0.00618 0.00659 2.10934
A48 2.08295 -0.00115 -0.00023 -0.00765 -0.00787 2.07508
A49 2.11668 -0.00137 0.00014 -0.00549 -0.00535 2.11133
A50 2.09709 -0.00072 -0.00022 -0.00654 -0.00677 2.09033
A51 2.06941 0.00209 0.00008 0.01203 0.01211 2.08152
A52 2.07810 0.00032 0.00009 0.00166 0.00176 2.07986
A53 2.10867 0.00123 0.00036 0.00928 0.00963 2.11830
A54 2.09641 -0.00155 -0.00045 -0.01094 -0.01140 2.08502
A55 2.09058 0.00124 -0.00026 0.00444 0.00419 2.09476
A56 2.02624 -0.00062 -0.00134 -0.00641 -0.00776 2.01848
A57 2.16636 -0.00062 0.00160 0.00198 0.00357 2.16993
A58 2.11542 -0.00109 0.00002 -0.00518 -0.00517 2.11025
A59 2.09096 0.00002 -0.00052 -0.00215 -0.00268 2.08828
A60 2.07677 0.00107 0.00050 0.00727 0.00777 2.08454
A61 2.08844 -0.00423 -0.00026 -0.01928 -0.01954 2.06890
A62 1.94866 -0.00091 -0.00018 -0.00637 -0.00657 1.94209
A63 1.94891 -0.00096 -0.00018 -0.00671 -0.00691 1.94200
A64 1.84478 0.00024 -0.00015 0.00119 0.00104 1.84582
A65 1.90813 0.00066 0.00016 0.00347 0.00361 1.91173
A66 1.90651 0.00049 0.00019 0.00431 0.00450 1.91100
A67 1.90529 0.00053 0.00017 0.00449 0.00466 1.90995
D1 -1.00045 -0.00014 0.00039 -0.01161 -0.01120 -1.01165
D2 -3.12414 -0.00011 0.00015 -0.00629 -0.00612 -3.13025
D3 1.11858 0.00005 0.00061 -0.00443 -0.00381 1.11477
D4 -3.14083 -0.00005 -0.00009 -0.01725 -0.01735 3.12501
D5 1.01867 -0.00002 -0.00033 -0.01194 -0.01227 1.00641
D6 -1.02180 0.00014 0.00013 -0.01007 -0.00995 -1.03176
D7 1.10656 -0.00018 0.00039 -0.01569 -0.01530 1.09125
D8 -1.01713 -0.00015 0.00015 -0.01037 -0.01022 -1.02735
D9 -3.05760 0.00001 0.00061 -0.00851 -0.00791 -3.06552
D10 0.99098 0.00012 0.00024 0.00041 0.00061 0.99159
D11 -0.98285 -0.00018 0.00073 -0.01063 -0.00986 -0.99271
D12 3.09772 0.00018 0.00005 0.00384 0.00380 3.10152
D13 3.13188 0.00040 0.00092 0.01126 0.01215 -3.13915
D14 1.15805 0.00010 0.00141 0.00021 0.00168 1.15974
D15 -1.04456 0.00046 0.00073 0.01468 0.01533 -1.02922
D16 -1.12775 0.00003 0.00015 0.00252 0.00266 -1.12508
D17 -3.10157 -0.00027 0.00065 -0.00852 -0.00781 -3.10938
D18 0.97900 0.00009 -0.00004 0.00594 0.00585 0.98484
D19 0.92981 -0.00005 -0.00040 0.00883 0.00845 0.93826
D20 -1.17181 -0.00012 -0.00040 0.00838 0.00799 -1.16381
D21 3.05288 -0.00001 -0.00004 0.01214 0.01211 3.06499
D22 3.04314 0.00001 -0.00025 0.00326 0.00301 3.04615
D23 0.94151 -0.00006 -0.00026 0.00281 0.00256 0.94407
D24 -1.11698 0.00006 0.00011 0.00657 0.00668 -1.11031
D25 -1.18652 -0.00029 -0.00051 0.00044 -0.00006 -1.18658
D26 2.99504 -0.00035 -0.00051 -0.00001 -0.00051 2.99453
D27 0.93655 -0.00024 -0.00015 0.00374 0.00361 0.94015
D28 -0.92787 0.00021 -0.00049 0.00253 0.00209 -0.92577
D29 -3.00684 -0.00031 -0.00046 -0.00963 -0.01007 -3.01692
D30 1.16851 -0.00047 -0.00097 -0.01018 -0.01113 1.15738
D31 1.18526 0.00024 -0.00037 0.00101 0.00067 1.18593
D32 -0.89371 -0.00028 -0.00035 -0.01115 -0.01150 -0.90521
D33 -3.00154 -0.00043 -0.00085 -0.01171 -0.01256 -3.01410
D34 -3.06277 0.00010 -0.00103 -0.00394 -0.00494 -3.06771
D35 1.14144 -0.00042 -0.00101 -0.01611 -0.01711 1.12433
D36 -0.96639 -0.00058 -0.00151 -0.01666 -0.01817 -0.98456
D37 1.05417 -0.00062 0.00080 -0.02493 -0.02415 1.03002
D38 -1.99289 -0.00008 -0.00160 -0.01115 -0.01279 -2.00568
D39 -3.10939 -0.00070 0.00123 -0.01925 -0.01798 -3.12737
D40 0.12673 -0.00016 -0.00117 -0.00547 -0.00662 0.12011
D41 -1.02886 -0.00059 0.00113 -0.02104 -0.01989 -1.04874
D42 2.20727 -0.00005 -0.00127 -0.00726 -0.00853 2.19874
D43 -1.05456 0.00010 -0.00051 0.02270 0.02220 -1.03235
D44 0.95534 0.00012 -0.00033 0.02320 0.02289 0.97822
D45 3.08833 0.00163 -0.00099 0.03913 0.03814 3.12647
D46 1.99206 -0.00052 0.00195 0.00866 0.01061 2.00267
D47 -2.28123 -0.00049 0.00214 0.00916 0.01129 -2.26994
D48 -0.14824 0.00101 0.00148 0.02509 0.02655 -0.12169
D49 -1.20380 0.00105 0.00054 0.05924 0.05978 -1.14401
D50 2.94644 0.00092 0.00025 0.04817 0.04842 2.99486
D51 3.13772 0.00052 0.00082 0.04871 0.04958 -3.09589
D52 1.00477 0.00040 0.00053 0.03764 0.03822 1.04298
D53 1.01664 -0.00081 0.00164 0.03037 0.03197 1.04861
D54 -1.11631 -0.00093 0.00135 0.01930 0.02060 -1.09571
D55 0.07637 -0.00050 -0.00062 -0.05505 -0.05564 0.02073
D56 -3.11026 -0.00040 -0.00109 -0.04858 -0.04964 3.12328
D57 2.10894 -0.00064 -0.00068 -0.05345 -0.05417 2.05477
D58 -1.07769 -0.00055 -0.00115 -0.04697 -0.04817 -1.12586
D59 -2.10015 0.00050 -0.00162 -0.03415 -0.03576 -2.13591
D60 0.99641 0.00060 -0.00209 -0.02768 -0.02976 0.96665
D61 -3.11994 0.00017 0.00091 0.03319 0.03410 -3.08584
D62 -1.01035 0.00015 0.00122 0.03413 0.03534 -0.97500
D63 1.12014 -0.00003 0.00117 0.03137 0.03254 1.15269
D64 -0.98430 0.00049 0.00108 0.04551 0.04659 -0.93771
D65 1.12530 0.00048 0.00138 0.04644 0.04783 1.17313
D66 -3.02740 0.00029 0.00134 0.04369 0.04503 -2.98237
D67 3.09861 0.00004 -0.00061 0.00292 0.00231 3.10092
D68 -0.04102 0.00003 -0.00073 0.00168 0.00094 -0.04008
D69 0.00199 -0.00005 -0.00012 -0.00341 -0.00354 -0.00155
D70 -3.13764 -0.00006 -0.00024 -0.00465 -0.00491 3.14064
D71 -3.10361 -0.00001 0.00056 -0.00147 -0.00091 -3.10452
D72 0.04706 0.00013 0.00065 0.00574 0.00637 0.05342
D73 -0.00508 0.00006 0.00012 0.00464 0.00477 -0.00032
D74 -3.13760 0.00020 0.00022 0.01184 0.01204 -3.12556
D75 0.00182 -0.00001 0.00003 -0.00091 -0.00088 0.00094
D76 -3.14012 0.00004 -0.00004 0.00147 0.00142 -3.13871
D77 3.14147 0.00000 0.00015 0.00033 0.00048 -3.14124
D78 -0.00047 0.00005 0.00008 0.00271 0.00277 0.00231
D79 -0.00257 0.00007 0.00007 0.00404 0.00411 0.00154
D80 3.13742 0.00006 -0.00001 0.00333 0.00331 3.14073
D81 3.13937 0.00002 0.00013 0.00171 0.00183 3.14120
D82 -0.00383 0.00000 0.00005 0.00099 0.00103 -0.00281
D83 -0.00050 -0.00007 -0.00006 -0.00281 -0.00288 -0.00339
D84 3.13685 -0.00007 -0.00012 -0.00231 -0.00244 3.13441
D85 -3.14050 -0.00005 0.00001 -0.00212 -0.00212 3.14057
D86 -0.00315 -0.00005 -0.00004 -0.00162 -0.00167 -0.00482
D87 0.00438 0.00000 -0.00003 -0.00155 -0.00158 0.00280
D88 3.13697 -0.00014 -0.00013 -0.00874 -0.00889 3.12808
D89 -3.13261 0.00000 0.00003 -0.00207 -0.00204 -3.13465
D90 -0.00002 -0.00015 -0.00007 -0.00926 -0.00935 -0.00937
D91 -3.13879 0.00003 0.00004 0.00114 0.00118 -3.13761
D92 -0.00165 0.00004 -0.00002 0.00167 0.00165 0.00000
D93 1.06680 -0.00026 -0.00011 -0.00313 -0.00323 1.06357
D94 -1.07541 0.00025 -0.00006 0.00187 0.00179 -1.07363
D95 3.13795 -0.00001 -0.00008 -0.00066 -0.00073 3.13722
RMS Force 0.001005 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.305136 -0.738236 -0.844494
2 6 0 2.526414 -0.852784 0.076795
3 6 0 2.451705 0.137291 1.243792
4 6 0 1.117386 -0.010371 2.017396
5 6 0 -0.038809 0.088536 1.042717
6 6 0 -0.047011 -0.972940 -0.100490
7 8 0 -0.840839 1.008539 1.086827
8 7 0 -0.014373 -2.307461 0.550833
9 6 0 0.043964 -3.462886 -0.350181
10 6 0 -1.269574 -0.800459 -1.020837
11 6 0 -1.157724 -0.493127 -2.378362
12 6 0 -2.306657 -0.396135 -3.178250
13 6 0 -3.569741 -0.600874 -2.641530
14 6 0 -3.692010 -0.907742 -1.275252
15 6 0 -2.552681 -1.007109 -0.478022
16 1 0 1.392719 -1.443770 -1.677178
17 1 0 1.277682 0.263120 -1.291196
18 1 0 3.431672 -0.664877 -0.512725
19 1 0 2.599930 -1.875107 0.463299
20 1 0 2.529639 1.165137 0.864428
21 1 0 3.289900 -0.009225 1.934091
22 1 0 1.000173 0.772857 2.771382
23 1 0 1.096767 -0.989128 2.505347
24 1 0 -0.831845 -2.403872 1.148085
25 1 0 0.004863 -4.371744 0.257344
26 1 0 -0.770862 -3.501864 -1.089473
27 1 0 0.994000 -3.472105 -0.891730
28 1 0 -0.187245 -0.326231 -2.832770
29 1 0 -2.210168 -0.158818 -4.236026
30 1 0 -4.463953 -0.526590 -3.254858
31 8 0 -4.971941 -1.086810 -0.819734
32 1 0 -2.658842 -1.231963 0.577990
33 6 0 -5.167754 -1.396015 0.559782
34 1 0 -4.786893 -0.595455 1.204831
35 1 0 -4.684948 -2.343599 0.827488
36 1 0 -6.246127 -1.488151 0.692424
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534084 0.000000
3 C 2.538130 1.532224 0.000000
4 C 2.958961 2.541840 1.549411 0.000000
5 C 2.459940 2.898182 2.499094 1.515443 0.000000
6 C 1.561067 2.582321 3.046849 2.601499 1.560039
7 O 3.374378 3.977823 3.409480 2.395575 1.221312
8 N 2.480022 2.965872 3.540981 2.950984 2.446088
9 C 3.042798 3.627327 4.615111 4.321749 3.815707
10 C 2.581492 3.951842 4.455989 3.943688 2.561903
11 C 2.911788 4.441849 5.152223 4.973114 3.646106
12 C 4.313757 5.844863 6.517746 6.234390 4.816078
13 C 5.197368 6.679510 7.204057 6.635017 5.149412
14 C 5.018541 6.363949 6.721824 5.897211 4.439755
15 C 3.884501 5.111638 5.414626 4.548625 3.135704
16 H 1.094903 2.170472 3.486154 3.972444 3.434394
17 H 1.096818 2.162399 2.796484 3.323743 2.685289
18 H 2.153510 1.096510 2.165447 3.490817 3.877018
19 H 2.163167 1.095415 2.163535 2.844362 3.339845
20 H 2.835957 2.166191 1.098389 2.169243 2.790660
21 H 3.491601 2.178084 1.095696 2.174111 3.447377
22 H 3.930772 3.497560 2.201005 1.093472 2.129803
23 H 3.365679 2.821409 2.167071 1.093840 2.142469
24 H 3.363243 3.851161 4.153116 3.206875 2.617652
25 H 4.013370 4.332885 5.224128 4.832914 4.529107
26 H 3.465173 4.387464 5.391894 5.040698 4.239470
27 H 2.751922 3.185463 4.439943 4.523476 4.181739
28 H 2.519958 4.013324 4.878244 5.032488 3.900445
29 H 4.918900 6.443386 7.200636 7.085192 5.713241
30 H 6.255960 7.750583 8.276770 7.695095 6.199148
31 O 6.286797 7.555386 7.801736 6.803524 5.402403
32 H 4.240324 5.223204 5.332527 4.221857 2.970566
33 C 6.656047 7.728428 7.802246 6.599063 5.361267
34 H 6.429069 7.404265 7.275695 5.988580 4.799836
35 H 6.422914 7.402014 7.567030 6.366075 5.248639
36 H 7.742484 8.817038 8.865571 7.626317 6.414003
6 7 8 9 10
6 C 0.000000
7 O 2.442569 0.000000
8 N 1.485339 3.459218 0.000000
9 C 2.504087 4.779279 1.466369 0.000000
10 C 1.539951 2.810433 2.513311 3.043630 0.000000
11 C 2.579264 3.789848 3.630323 3.791707 1.396365
12 C 3.861517 4.723623 4.776379 4.788356 2.427643
13 C 4.359467 4.892623 5.073881 5.147840 2.820860
14 C 3.830187 4.169020 4.338066 4.619742 2.438121
15 C 2.534183 3.072783 3.031908 3.576276 1.408445
16 H 2.186423 4.317675 2.773068 2.767109 2.816458
17 H 2.168049 3.270897 3.416191 4.036173 2.773591
18 H 3.516543 4.859345 3.962885 4.396799 4.730568
19 H 2.852728 4.532448 2.651259 3.117011 4.281424
20 H 3.484475 3.381435 4.316165 5.391888 4.674592
21 H 4.025325 4.337822 4.255997 5.261348 5.490578
22 H 3.520235 2.506511 3.930458 5.347899 4.691268
23 H 2.845852 3.123649 2.606292 3.921979 4.250780
24 H 2.054865 3.412972 1.016988 2.033065 2.732538
25 H 3.417982 5.509146 2.085131 1.093909 4.001502
26 H 2.810250 5.008484 2.165521 1.100915 2.747911
27 H 2.820565 5.230438 2.110497 1.093585 3.504016
28 H 2.811273 4.191901 3.924784 4.006908 2.163199
29 H 4.737585 5.618768 5.687900 5.576538 3.410845
30 H 5.445975 5.859506 6.119931 6.113943 3.907674
31 O 4.978476 5.009139 5.286391 5.570056 3.718866
32 H 2.710921 2.929830 2.854935 3.625422 2.161599
33 C 5.180440 4.978137 5.233369 5.679964 4.248394
34 H 4.930805 4.261228 5.112301 5.829014 4.167392
35 H 4.924461 5.106982 4.678901 5.000232 4.178800
36 H 6.270821 5.967089 6.286976 6.674717 5.307943
11 12 13 14 15
11 C 0.000000
12 C 1.403308 0.000000
13 C 2.428722 1.387577 0.000000
14 C 2.794881 2.408806 1.405643 0.000000
15 C 2.412752 2.779398 2.424913 1.394102 0.000000
16 H 2.810719 4.127486 5.125082 5.128678 4.146665
17 H 2.772192 4.104032 5.105625 5.105782 4.116603
18 H 4.957082 6.332903 7.318176 7.168492 5.994231
19 H 4.909671 6.286719 7.023423 6.599005 5.309323
20 H 5.182873 6.493888 7.253480 6.898114 5.687777
21 H 6.213917 7.589939 8.266863 7.736555 6.399204
22 H 5.725304 6.906504 7.216015 6.419988 5.133194
23 H 5.401792 6.651181 6.958260 6.101797 4.713733
24 H 4.024049 4.992320 5.010794 4.036275 2.748899
25 H 4.831379 5.740374 5.949851 5.292923 4.289821
26 H 3.295966 4.045641 4.319531 3.911149 3.126108
27 H 3.964126 5.058073 5.668642 5.355533 4.338929
28 H 1.084515 2.148523 3.399013 3.879098 3.406424
29 H 2.161092 1.088356 2.141558 3.394544 3.867753
30 H 3.420601 2.162594 1.086878 2.158707 3.405096
31 O 4.162935 3.625379 2.349732 1.370323 2.444573
32 H 3.396947 3.864193 3.404896 2.146406 1.084892
33 C 5.052547 4.812330 3.665281 2.404907 2.840227
34 H 5.101040 5.040110 4.034350 2.728938 2.827217
35 H 5.113025 5.049240 4.039166 2.732970 2.834982
36 H 6.025913 5.629746 4.366411 3.275994 3.904213
16 17 18 19 20
16 H 0.000000
17 H 1.753764 0.000000
18 H 2.473854 2.471208 0.000000
19 H 2.495005 3.065714 1.763256 0.000000
20 H 3.815592 2.650989 2.461537 3.067398 0.000000
21 H 4.324173 3.811255 2.537102 2.474026 1.761051
22 H 4.985701 4.103825 4.331816 3.859817 2.475809
23 H 4.217558 4.001823 3.829579 2.685967 3.063755
24 H 3.721907 4.184858 4.894892 3.539153 4.910994
25 H 3.773798 5.049753 5.106553 3.606936 6.115562
26 H 3.043392 4.290959 5.103178 4.052121 6.040856
27 H 2.211345 3.767221 3.737167 2.639226 5.190982
28 H 2.254012 2.206762 4.312058 4.586004 4.824407
29 H 4.602130 4.584230 6.778601 6.940198 7.087543
30 H 6.134403 6.119313 8.359384 8.095779 8.291007
31 O 6.432071 6.411114 8.419798 7.720157 8.011328
32 H 4.641745 4.607098 6.213341 5.299196 5.722629
33 C 6.931527 6.908146 8.696836 7.783042 8.118015
34 H 6.871188 6.614104 8.396405 7.533428 7.533074
35 H 6.634839 6.843739 8.396058 7.309006 8.022647
36 H 7.998059 7.975550 9.787234 8.857480 9.169710
21 22 23 24 25
21 H 0.000000
22 H 2.560383 0.000000
23 H 2.469084 1.784572 0.000000
24 H 4.831244 4.010360 2.750128 0.000000
25 H 5.712663 5.811880 4.205694 2.316467 0.000000
26 H 6.150631 6.026277 4.767034 2.493185 1.781111
27 H 5.024735 5.606972 4.209022 2.938651 1.762984
28 H 5.908806 5.833051 5.530245 4.536442 5.094299
29 H 8.267011 7.763896 7.554558 5.994055 6.545647
30 H 9.344254 8.237767 8.019695 6.008520 6.862295
31 O 8.775121 7.212532 6.920615 4.769420 6.059659
32 H 6.222671 4.713668 4.228271 2.244170 4.129935
33 C 8.680081 6.902065 6.572290 4.490210 5.975148
34 H 8.130809 6.149511 6.038523 4.349253 6.174060
35 H 8.382844 6.768428 6.170740 3.866888 5.141281
36 H 9.729582 7.870393 7.579828 5.510047 6.897773
26 27 28 29 30
26 H 0.000000
27 H 1.776155 0.000000
28 H 3.669379 3.880657 0.000000
29 H 4.811274 5.694636 2.467666 0.000000
30 H 5.213450 6.636993 4.302155 2.485456 0.000000
31 O 4.853278 6.425517 5.246343 4.489946 2.549849
32 H 3.390775 4.530073 4.308414 4.952545 4.294962
33 C 5.146581 6.662150 6.120402 5.768687 3.975263
34 H 5.462559 6.788917 6.126293 6.035983 4.471897
35 H 4.509588 6.039841 6.139756 6.044583 4.473915
36 H 6.099895 7.672356 7.105428 6.507358 4.436415
31 32 33 34 35
31 O 0.000000
32 H 2.706497 0.000000
33 C 1.427240 2.514335 0.000000
34 H 2.091539 2.307958 1.096376 0.000000
35 H 2.091703 2.324454 1.096669 1.791309 0.000000
36 H 2.017732 3.598241 1.090400 1.785730 1.785305
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.055836 1.224680 -0.148887
2 6 0 -3.494321 0.768782 0.127394
3 6 0 -3.858104 -0.481850 -0.679633
4 6 0 -2.828392 -1.616025 -0.447221
5 6 0 -1.433654 -1.087070 -0.714580
6 6 0 -0.994026 0.124184 0.164800
7 8 0 -0.750613 -1.509368 -1.634755
8 7 0 -1.139487 -0.297142 1.581683
9 6 0 -0.832727 0.721034 2.591363
10 6 0 0.441452 0.571025 -0.168646
11 6 0 0.742087 1.838405 -0.671838
12 6 0 2.075053 2.206094 -0.911174
13 6 0 3.115769 1.324519 -0.656012
14 6 0 2.822210 0.045524 -0.152199
15 6 0 1.499335 -0.322440 0.088884
16 1 0 -1.828779 2.127931 0.426781
17 1 0 -1.957111 1.500479 -1.205863
18 1 0 -4.178508 1.587132 -0.126627
19 1 0 -3.616282 0.567024 1.197139
20 1 0 -3.882147 -0.238861 -1.750538
21 1 0 -4.859028 -0.840015 -0.414267
22 1 0 -3.007890 -2.465430 -1.112031
23 1 0 -2.896123 -1.948968 0.592513
24 1 0 -0.547047 -1.106789 1.748272
25 1 0 -0.925344 0.260694 3.579364
26 1 0 0.174073 1.157485 2.502607
27 1 0 -1.561044 1.535207 2.540319
28 1 0 -0.044957 2.553866 -0.883613
29 1 0 2.300614 3.196918 -1.300930
30 1 0 4.150391 1.602206 -0.839724
31 8 0 3.902698 -0.768779 0.065156
32 1 0 1.282641 -1.316388 0.465849
33 6 0 3.674757 -2.083503 0.571672
34 1 0 3.056837 -2.673066 -0.115809
35 1 0 3.197641 -2.052394 1.558625
36 1 0 4.660174 -2.542007 0.659410
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999895 -0.014464 -0.000868 0.000035 Ang= -1.66 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17294403.
NFock= 13 Conv=0.47D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000337839 0.000226269 -0.000072033
2 6 0.000706236 -0.000256824 -0.000644800
3 6 -0.000502080 0.000343497 0.000917256
4 6 0.000352204 0.000346262 -0.000523092
5 6 0.001469978 -0.000015840 -0.001151094
6 6 0.000258186 -0.000950636 0.000201865
7 8 -0.001451417 -0.000303682 0.000286935
8 7 -0.000306754 0.001298136 0.000237136
9 6 0.000266376 -0.000396716 -0.000145808
10 6 0.000515442 -0.000157099 0.001158744
11 6 0.000658848 0.000555522 -0.001082399
12 6 0.000311975 0.000539381 -0.002115566
13 6 -0.001357510 -0.000015270 -0.000271383
14 6 -0.001921037 0.000416091 -0.001916095
15 6 0.000647111 -0.000415813 0.002380908
16 1 -0.000219376 0.000281727 0.000256188
17 1 0.000557626 -0.000050901 0.000452625
18 1 0.000103489 -0.000018221 0.000102467
19 1 0.000049332 0.000111473 0.000098354
20 1 -0.000043924 -0.000169133 -0.000161934
21 1 -0.000179439 -0.000083919 0.000065327
22 1 0.000202907 -0.000157100 -0.000122493
23 1 -0.000252986 -0.000352820 0.000238166
24 1 0.000427601 -0.000243947 0.000055584
25 1 -0.000322862 0.000135851 -0.000119296
26 1 0.000034269 0.000137269 0.000082354
27 1 -0.000029774 -0.000340019 0.000329787
28 1 -0.001413332 -0.000199986 -0.000003388
29 1 0.000335735 -0.000286083 0.001327602
30 1 0.000581980 -0.000209616 0.000977241
31 8 0.000663586 0.000038722 -0.000088019
32 1 0.000678816 0.000246388 -0.000993504
33 6 -0.000231164 -0.000095213 0.000366069
34 1 -0.000206272 -0.000085507 -0.000104010
35 1 -0.000179098 0.000113510 -0.000083951
36 1 0.000133167 0.000014245 0.000064256
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3 4
DE= -5.12D-04 DEPred=-5.64D-04 R= 9.07D-01
TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.3791D+00 6.4989D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00287 0.00384 0.00429 0.00476 0.00496
Eigenvalues --- 0.00587 0.01135 0.01215 0.01470 0.01587
Eigenvalues --- 0.01761 0.01921 0.01939 0.01964 0.02002
Eigenvalues --- 0.02213 0.02270 0.02338 0.02388 0.02428
Eigenvalues --- 0.02676 0.03889 0.04252 0.04636 0.04780
Eigenvalues --- 0.05058 0.05403 0.06005 0.06288 0.06828
Eigenvalues --- 0.07060 0.07507 0.08018 0.08102 0.08340
Eigenvalues --- 0.08428 0.08904 0.09177 0.09969 0.10275
Eigenvalues --- 0.10801 0.11488 0.12090 0.13300 0.14032
Eigenvalues --- 0.15722 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16017 0.16099 0.16309
Eigenvalues --- 0.17191 0.20710 0.21695 0.22371 0.23428
Eigenvalues --- 0.23650 0.23707 0.24855 0.25381 0.25406
Eigenvalues --- 0.26498 0.26779 0.27291 0.28429 0.28947
Eigenvalues --- 0.30385 0.30798 0.31565 0.32807 0.33929
Eigenvalues --- 0.34323 0.34370 0.34490 0.34542 0.34568
Eigenvalues --- 0.34588 0.34611 0.34612 0.34651 0.34656
Eigenvalues --- 0.34725 0.34735 0.34759 0.34833 0.34863
Eigenvalues --- 0.35885 0.39711 0.39717 0.39858 0.40994
Eigenvalues --- 0.43856 0.44393 0.48423 0.52523 0.53552
Eigenvalues --- 0.54518 0.89863
Quartic linear search produced a step of -0.04550.
R1 2.89900 0.00046 0.00006 0.00237 0.00230 2.90130
R2 2.94999 0.00033 0.00020 -0.00060 -0.00038 2.94961
R3 2.06907 -0.00039 -0.00008 -0.00043 -0.00051 2.06856
R4 2.07269 -0.00025 -0.00006 -0.00016 -0.00022 2.07247
R5 2.89548 0.00044 0.00005 0.00286 0.00279 2.89827
R6 2.07210 0.00003 0.00001 -0.00012 -0.00011 2.07199
R7 2.07003 -0.00007 -0.00004 0.00012 0.00008 2.07012
R8 2.92796 -0.00064 0.00004 -0.00233 -0.00231 2.92565
R9 2.07566 -0.00011 -0.00002 -0.00026 -0.00028 2.07537
R10 2.07057 -0.00008 0.00001 -0.00039 -0.00038 2.07018
R11 2.86377 -0.00011 -0.00012 0.00002 0.00002 2.86379
R12 2.06636 -0.00022 -0.00002 -0.00046 -0.00048 2.06589
R13 2.06706 0.00043 0.00009 0.00012 0.00021 2.06727
R14 2.94805 -0.00103 -0.00049 -0.00057 -0.00093 2.94712
R15 2.30794 0.00073 0.00012 -0.00020 -0.00007 2.30787
R16 2.80688 -0.00034 0.00014 -0.00201 -0.00187 2.80501
R17 2.91009 0.00090 0.00019 0.00097 0.00115 2.91124
R18 2.77104 0.00027 0.00015 -0.00038 -0.00023 2.77081
R19 1.92183 -0.00029 0.00000 -0.00042 -0.00042 1.92141
R20 2.06719 -0.00017 0.00000 -0.00051 -0.00051 2.06668
R21 2.08043 -0.00009 0.00000 -0.00057 -0.00056 2.07986
R22 2.06658 -0.00019 -0.00005 -0.00009 -0.00014 2.06643
R23 2.63875 0.00156 0.00012 0.00519 0.00532 2.64406
R24 2.66158 0.00040 -0.00080 0.00726 0.00647 2.66805
R25 2.65187 0.00036 -0.00066 0.00559 0.00492 2.65679
R26 2.04944 -0.00129 0.00016 -0.00579 -0.00564 2.04380
R27 2.62214 0.00081 0.00003 0.00365 0.00368 2.62582
R28 2.05670 -0.00132 0.00020 -0.00629 -0.00609 2.05060
R29 2.65628 -0.00041 -0.00072 0.00495 0.00422 2.66050
R30 2.05390 -0.00104 0.00022 -0.00585 -0.00563 2.04827
R31 2.63447 0.00225 0.00050 0.00324 0.00374 2.63821
R32 2.58954 -0.00012 -0.00006 0.00039 0.00033 2.58987
R33 2.05015 -0.00108 0.00017 -0.00540 -0.00524 2.04491
R34 2.69709 0.00031 -0.00018 0.00156 0.00138 2.69848
R35 2.07185 -0.00019 0.00009 -0.00165 -0.00156 2.07029
R36 2.07240 -0.00020 0.00009 -0.00168 -0.00159 2.07082
R37 2.06056 -0.00013 0.00003 -0.00063 -0.00060 2.05996
A1 1.97372 0.00005 -0.00003 0.00021 0.00015 1.97386
A2 1.92296 0.00009 -0.00041 0.00645 0.00599 1.92895
A3 1.90994 -0.00040 0.00000 -0.00639 -0.00632 1.90362
A4 1.91226 -0.00012 0.00003 -0.00004 0.00002 1.91228
A5 1.88566 0.00029 0.00016 0.00055 0.00069 1.88635
A6 1.85518 0.00009 0.00027 -0.00103 -0.00075 1.85443
A7 1.95016 -0.00038 0.00024 -0.00398 -0.00370 1.94646
A8 1.89819 0.00026 0.00005 0.00151 0.00158 1.89977
A9 1.91241 0.00013 -0.00031 0.00377 0.00342 1.91583
A10 1.91665 0.00011 0.00003 -0.00048 -0.00043 1.91622
A11 1.91515 -0.00003 -0.00022 0.00122 0.00096 1.91612
A12 1.86944 -0.00007 0.00021 -0.00194 -0.00173 1.86770
A13 1.93980 -0.00002 -0.00004 0.00094 0.00083 1.94063
A14 1.91575 -0.00008 0.00010 -0.00279 -0.00260 1.91315
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32 H 4.639308 4.599190 6.205061 5.292899 5.708091
33 C 6.943057 6.913424 8.702565 7.790972 8.112675
34 H 6.876534 6.612097 8.396072 7.536694 7.523159
35 H 6.648688 6.849608 8.402999 7.318241 8.019003
36 H 8.009982 7.980593 9.792642 8.865208 9.162893
21 22 23 24 25
21 H 0.000000
22 H 2.554937 0.000000
23 H 2.469236 1.784882 0.000000
24 H 4.823193 4.004174 2.733416 0.000000
25 H 5.726928 5.809004 4.198130 2.297804 0.000000
26 H 6.120509 6.012972 4.744401 2.509068 1.779637
27 H 5.000436 5.594780 4.174678 2.936263 1.762101
28 H 5.936451 5.852943 5.539358 4.549002 5.110094
29 H 8.276171 7.764057 7.546056 6.000599 6.552019
30 H 9.345043 8.226918 8.001948 6.010697 6.855351
31 O 8.768489 7.198837 6.902536 4.776928 6.046127
32 H 6.203258 4.692830 4.199742 2.241247 4.106344
33 C 8.670082 6.885890 6.553829 4.498995 5.958568
34 H 8.115763 6.130500 6.018250 4.356593 6.155742
35 H 8.375193 6.754647 6.154371 3.875896 5.123229
36 H 9.717857 7.852056 7.560507 5.518597 6.880810
26 27 28 29 30
26 H 0.000000
27 H 1.776727 0.000000
28 H 3.643200 3.960409 0.000000
29 H 4.812166 5.781571 2.454417 0.000000
30 H 5.244970 6.718991 4.299551 2.497953 0.000000
31 O 4.906479 6.487441 5.245171 4.492497 2.538189
32 H 3.422584 4.558326 4.308471 4.953918 4.293271
33 C 5.207185 6.710707 6.123511 5.772351 3.964475
34 H 5.513384 6.828375 6.128069 6.035717 4.458621
35 H 4.574490 6.081491 6.142515 6.046363 4.461433
36 H 6.164259 7.721509 7.107463 6.511320 4.425520
31 32 33 34 35
31 O 0.000000
32 H 2.716686 0.000000
33 C 1.427972 2.527331 0.000000
34 H 2.089624 2.318602 1.095548 0.000000
35 H 2.089557 2.335191 1.095829 1.791581 0.000000
36 H 2.019161 3.610862 1.090084 1.785245 1.785080
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.064029 1.225992 -0.163365
2 6 0 -3.502624 0.764384 0.109614
3 6 0 -3.853832 -0.490712 -0.698853
4 6 0 -2.816871 -1.616056 -0.463902
5 6 0 -1.423127 -1.079723 -0.721640
6 6 0 -0.998212 0.133066 0.161975
7 8 0 -0.696579 -1.549391 -1.583643
8 7 0 -1.155647 -0.294784 1.574578
9 6 0 -0.872079 0.720709 2.593523
10 6 0 0.438633 0.584635 -0.161896
11 6 0 0.747647 1.851521 -0.669054
12 6 0 2.084326 2.215574 -0.908523
13 6 0 3.121305 1.327527 -0.650027
14 6 0 2.820637 0.047750 -0.146159
15 6 0 1.494719 -0.316365 0.095513
16 1 0 -1.839539 2.136507 0.401250
17 1 0 -1.967648 1.490540 -1.223308
18 1 0 -4.190813 1.577632 -0.149662
19 1 0 -3.631016 0.564578 1.179018
20 1 0 -3.875788 -0.245642 -1.769176
21 1 0 -4.852407 -0.858629 -0.438872
22 1 0 -2.991330 -2.468930 -1.125189
23 1 0 -2.881530 -1.944821 0.577473
24 1 0 -0.559512 -1.100317 1.746495
25 1 0 -0.919677 0.242555 3.575942
26 1 0 0.112866 1.200420 2.488074
27 1 0 -1.635755 1.503138 2.574360
28 1 0 -0.028850 2.573124 -0.883648
29 1 0 2.306762 3.203913 -1.297395
30 1 0 4.157021 1.592514 -0.828668
31 8 0 3.900878 -0.767706 0.069195
32 1 0 1.268083 -1.307575 0.465819
33 6 0 3.670820 -2.083986 0.572765
34 1 0 3.052517 -2.668209 -0.117604
35 1 0 3.193218 -2.051236 1.558495
36 1 0 4.654648 -2.545185 0.660304
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999996 0.001153 0.002273 -0.000988 Ang= 0.31 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17280000.
NFock= 12 Conv=0.50D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000251089 -0.000435396 -0.000352160
2 6 0.000396074 -0.000176502 -0.000302132
3 6 -0.000040733 -0.000048009 0.000810232
4 6 0.001958359 0.001920058 -0.002725635
5 6 -0.004122860 -0.004654581 0.004483169
6 6 0.002090008 0.001247585 -0.001790613
7 8 0.000976206 0.001586252 -0.000839082
8 7 -0.000401688 0.001007829 0.000646061
9 6 0.000025953 -0.000108950 -0.000561722
10 6 -0.001958922 0.000363031 0.000093554
11 6 -0.002299881 -0.000374390 0.000645221
12 6 0.000165954 -0.000687593 0.002716589
13 6 0.001728841 -0.000244067 0.001894398
14 6 -0.000482416 0.000458815 -0.002681533
15 6 0.001736871 0.000350267 -0.001771967
16 1 0.000281121 -0.000199738 0.000242819
17 1 0.000077456 0.000038132 -0.000002336
18 1 -0.000004399 0.000118021 -0.000044985
19 1 -0.000204800 0.000132627 0.000109033
20 1 -0.000001090 -0.000003398 -0.000101338
21 1 0.000183898 -0.000238656 -0.000154869
22 1 -0.000214201 -0.000021172 -0.000143774
23 1 -0.000475352 -0.000225227 0.000305622
24 1 0.000212261 0.000017591 -0.000062225
25 1 -0.000211737 0.000186860 0.000130510
26 1 -0.000072328 -0.000067000 -0.000114139
27 1 0.000206902 0.000094620 0.000050665
28 1 0.001099349 0.000055947 -0.000106677
29 1 -0.000171554 0.000157828 -0.000763045
30 1 -0.000721749 0.000132991 -0.000720590
31 8 0.000759376 0.000001750 0.000395806
32 1 -0.000210543 -0.000326345 0.000530211
33 6 0.000050113 0.000113144 -0.000571909
34 1 -0.000032933 0.000077748 0.000414427
35 1 -0.000012995 -0.000248514 0.000360268
36 1 -0.000057472 -0.000001557 -0.000017857
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
Update second derivatives using D2CorX and points 2 3 4 5
DE= -1.62D-05 DEPred=-2.36D-04 R= 6.86D-02
ITU= -1 1 1 1 0
Eigenvalues --- 0.00258 0.00357 0.00426 0.00455 0.00498
Eigenvalues --- 0.00671 0.01142 0.01468 0.01583 0.01682
Eigenvalues --- 0.01761 0.01916 0.01933 0.01962 0.01997
Eigenvalues --- 0.02211 0.02247 0.02330 0.02385 0.02420
Eigenvalues --- 0.03062 0.03898 0.04146 0.04672 0.04809
Eigenvalues --- 0.05104 0.05425 0.05985 0.06306 0.06828
Eigenvalues --- 0.07059 0.07492 0.08036 0.08053 0.08169
Eigenvalues --- 0.08445 0.08971 0.09216 0.10008 0.10317
Eigenvalues --- 0.10805 0.11519 0.12068 0.13201 0.13903
Eigenvalues --- 0.15757 0.15989 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16017 0.16106 0.16405
Eigenvalues --- 0.17265 0.20200 0.21878 0.22115 0.23472
Eigenvalues --- 0.23593 0.23710 0.24988 0.25407 0.25471
Eigenvalues --- 0.26495 0.26751 0.27243 0.28228 0.28922
Eigenvalues --- 0.30302 0.30651 0.31463 0.32524 0.34022
Eigenvalues --- 0.34330 0.34373 0.34490 0.34542 0.34569
Eigenvalues --- 0.34588 0.34607 0.34611 0.34632 0.34654
Eigenvalues --- 0.34725 0.34734 0.34763 0.34848 0.34895
Eigenvalues --- 0.36197 0.39694 0.39754 0.39849 0.41685
Eigenvalues --- 0.43854 0.45204 0.50777 0.52552 0.53709
Eigenvalues --- 0.54748 0.89786
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-9.58946452D-05.
DidBck=T Rises=F RFO-DIIS coefs: 0.52044 0.47956
R1 2.90130 -0.00004 -0.00110 -0.00099 -0.00207 2.89923
R2 2.94961 0.00027 0.00018 -0.00010 0.00008 2.94969
R3 2.06856 -0.00004 0.00024 -0.00044 -0.00020 2.06836
R4 2.07247 0.00003 0.00010 -0.00012 -0.00002 2.07245
R5 2.89827 -0.00010 -0.00134 -0.00052 -0.00182 2.89645
R6 2.07199 0.00004 0.00006 0.00018 0.00024 2.07223
R7 2.07012 -0.00010 -0.00004 0.00000 -0.00004 2.07008
R8 2.92565 -0.00012 0.00111 -0.00188 -0.00077 2.92489
R9 2.07537 0.00003 0.00013 0.00005 0.00018 2.07555
R10 2.07018 0.00007 0.00018 -0.00001 0.00017 2.07035
R11 2.86379 -0.00027 -0.00001 0.00125 0.00121 2.86500
R12 2.06589 -0.00009 0.00023 -0.00048 -0.00025 2.06563
R13 2.06727 0.00035 -0.00010 0.00102 0.00092 2.06819
R14 2.94712 0.00016 0.00045 0.00168 0.00210 2.94922
R15 2.30787 0.00039 0.00003 -0.00007 -0.00004 2.30783
R16 2.80501 -0.00098 0.00090 -0.00332 -0.00242 2.80259
R17 2.91124 0.00006 -0.00055 0.00162 0.00107 2.91230
R18 2.77081 0.00021 0.00011 -0.00028 -0.00017 2.77064
R19 1.92141 -0.00021 0.00020 -0.00091 -0.00071 1.92070
R20 2.06668 -0.00006 0.00025 -0.00041 -0.00016 2.06651
R21 2.07986 0.00013 0.00027 0.00025 0.00052 2.08039
R22 2.06643 0.00016 0.00007 0.00019 0.00026 2.06669
R23 2.64406 -0.00167 -0.00255 -0.00168 -0.00423 2.63983
R24 2.66805 -0.00196 -0.00310 0.00433 0.00123 2.66928
R25 2.65679 -0.00154 -0.00236 0.00397 0.00161 2.65840
R26 2.04380 0.00103 0.00270 -0.00114 0.00156 2.04536
R27 2.62582 -0.00144 -0.00176 -0.00248 -0.00425 2.62157
R28 2.05060 0.00076 0.00292 -0.00168 0.00124 2.05184
R29 2.66050 -0.00213 -0.00202 0.00279 0.00076 2.66126
R30 2.04827 0.00101 0.00270 -0.00101 0.00169 2.04996
R31 2.63821 -0.00006 -0.00179 0.00023 -0.00157 2.63665
R32 2.58987 -0.00046 -0.00016 -0.00002 -0.00018 2.58968
R33 2.04491 0.00060 0.00251 -0.00135 0.00116 2.04607
R34 2.69848 0.00020 -0.00066 0.00245 0.00178 2.70026
R35 2.07029 0.00029 0.00075 -0.00034 0.00041 2.07070
R36 2.07082 0.00030 0.00076 -0.00033 0.00043 2.07125
R37 2.05996 0.00005 0.00029 -0.00036 -0.00008 2.05988
A1 1.97386 0.00006 -0.00007 0.00150 0.00141 1.97528
A2 1.92895 -0.00027 -0.00287 0.00275 -0.00010 1.92885
A3 1.90362 -0.00003 0.00303 -0.00456 -0.00154 1.90208
A4 1.91228 0.00010 -0.00001 -0.00076 -0.00076 1.91151
A5 1.88635 0.00005 -0.00033 0.00113 0.00082 1.88717
A6 1.85443 0.00009 0.00036 -0.00025 0.00011 1.85453
A7 1.94646 -0.00008 0.00178 -0.00546 -0.00375 1.94271
A8 1.89977 0.00005 -0.00076 0.00159 0.00085 1.90061
A9 1.91583 -0.00003 -0.00164 0.00281 0.00120 1.91703
A10 1.91622 0.00003 0.00021 0.00048 0.00070 1.91693
A11 1.91612 -0.00005 -0.00046 0.00080 0.00036 1.91648
A12 1.86770 0.00009 0.00083 0.00001 0.00084 1.86854
A13 1.94063 -0.00017 -0.00040 0.00149 0.00108 1.94171
A14 1.91315 -0.00001 0.00125 -0.00236 -0.00113 1.91201
A15 1.93743 -0.00014 -0.00120 0.00090 -0.00027 1.93716
A16 1.90021 0.00004 -0.00039 0.00070 0.00033 1.90054
A17 1.90752 0.00026 0.00055 -0.00050 0.00005 1.90758
A18 1.86294 0.00003 0.00022 -0.00031 -0.00009 1.86285
A19 1.91021 0.00104 -0.00165 0.01173 0.01000 1.92022
A20 1.94807 -0.00008 -0.00003 -0.00162 -0.00162 1.94645
A21 1.90004 0.00000 0.00046 0.00020 0.00068 1.90072
A22 1.89652 -0.00045 -0.00255 -0.00079 -0.00329 1.89323
A23 1.89929 -0.00058 0.00422 -0.00821 -0.00402 1.89527
A24 1.90915 0.00005 -0.00032 -0.00153 -0.00188 1.90727
A25 2.01467 -0.00048 0.00079 0.00059 0.00126 2.01593
A26 2.13066 -0.00017 -0.00232 0.00067 -0.00150 2.12916
A27 2.13754 0.00061 -0.00075 -0.00156 -0.00215 2.13539
A28 1.81355 0.00059 0.00100 0.00657 0.00753 1.82108
A29 1.90473 -0.00010 -0.00138 0.00195 0.00059 1.90532
A30 1.96904 -0.00015 -0.00095 0.00063 -0.00030 1.96875
A31 1.86100 -0.00048 0.00187 -0.00704 -0.00519 1.85581
A32 1.94223 0.00009 0.00153 -0.00324 -0.00169 1.94054
A33 1.96436 0.00006 -0.00173 0.00110 -0.00064 1.96372
A34 2.02773 -0.00067 -0.00097 0.00040 -0.00057 2.02716
A35 1.90401 0.00013 -0.00104 0.00074 -0.00030 1.90371
A36 1.89421 0.00026 0.00017 0.00014 0.00031 1.89452
A37 1.88919 -0.00035 -0.00053 -0.00112 -0.00165 1.88754
A38 1.99145 0.00020 0.00143 -0.00004 0.00139 1.99284
A39 1.92657 -0.00018 -0.00145 0.00162 0.00017 1.92673
A40 1.89186 0.00002 0.00076 -0.00139 -0.00064 1.89123
A41 1.87358 0.00024 0.00045 -0.00033 0.00012 1.87371
A42 1.88750 0.00008 -0.00065 0.00118 0.00053 1.88802
A43 2.15028 -0.00083 -0.00315 0.00361 0.00047 2.15075
A44 2.06265 0.00103 0.00230 -0.00198 0.00034 2.06299
A45 2.06998 -0.00020 0.00068 -0.00158 -0.00090 2.06908
A46 2.10154 0.00007 -0.00133 0.00204 0.00070 2.10224
A47 2.11470 -0.00044 -0.00257 0.00224 -0.00033 2.11437
A48 2.06694 0.00037 0.00390 -0.00428 -0.00037 2.06657
A49 2.10872 0.00038 0.00125 -0.00049 0.00076 2.10949
A50 2.08493 0.00006 0.00259 -0.00335 -0.00076 2.08416
A51 2.08954 -0.00044 -0.00384 0.00384 0.00000 2.08953
A52 2.08077 -0.00028 -0.00043 -0.00063 -0.00107 2.07970
A53 2.12493 -0.00007 -0.00318 0.00486 0.00168 2.12661
A54 2.07749 0.00035 0.00361 -0.00422 -0.00061 2.07687
A55 2.09655 -0.00008 -0.00086 0.00140 0.00054 2.09709
A56 2.01393 0.00066 0.00218 -0.00229 -0.00011 2.01382
A57 2.17270 -0.00058 -0.00133 0.00090 -0.00043 2.17227
A58 2.10879 0.00010 0.00070 -0.00073 -0.00003 2.10875
A59 2.08320 0.00012 0.00244 -0.00318 -0.00074 2.08247
A60 2.09099 -0.00022 -0.00310 0.00387 0.00078 2.09177
A61 2.06791 0.00082 0.00047 -0.00111 -0.00064 2.06727
A62 1.93935 0.00041 0.00132 0.00044 0.00176 1.94110
A63 1.93894 0.00044 0.00147 0.00030 0.00177 1.94071
A64 1.84721 -0.00024 -0.00067 -0.00147 -0.00214 1.84507
A65 1.91432 -0.00025 -0.00124 0.00111 -0.00013 1.91419
A66 1.91171 -0.00019 -0.00034 -0.00039 -0.00073 1.91098
A67 1.91109 -0.00019 -0.00055 -0.00009 -0.00064 1.91045
D1 -1.01612 0.00001 0.00214 -0.00908 -0.00694 -1.02306
D2 -3.13287 -0.00001 0.00126 -0.00726 -0.00600 -3.13887
D3 1.11141 -0.00013 0.00161 -0.00979 -0.00817 1.10324
D4 3.11591 0.00004 0.00436 -0.01125 -0.00690 3.10901
D5 0.99916 0.00002 0.00348 -0.00944 -0.00595 0.99320
D6 -1.03975 -0.00010 0.00383 -0.01196 -0.00813 -1.04788
D7 1.08334 0.00010 0.00380 -0.00984 -0.00606 1.07727
D8 -1.03342 0.00008 0.00291 -0.00802 -0.00512 -1.03854
D9 -3.07232 -0.00004 0.00326 -0.01054 -0.00729 -3.07961
D10 0.99970 -0.00018 -0.00389 0.00107 -0.00287 0.99683
D11 -0.98037 0.00012 -0.00592 0.00508 -0.00087 -0.98124
D12 3.10551 0.00023 -0.00191 0.00167 -0.00027 3.10524
D13 -3.12314 -0.00041 -0.00768 0.00514 -0.00256 -3.12570
D14 1.17998 -0.00011 -0.00971 0.00915 -0.00056 1.17941
D15 -1.01734 0.00000 -0.00570 0.00574 0.00004 -1.01730
D16 -1.10958 -0.00022 -0.00744 0.00507 -0.00239 -1.11197
D17 -3.08964 0.00008 -0.00946 0.00907 -0.00039 -3.09004
D18 0.99623 0.00019 -0.00546 0.00567 0.00021 0.99644
D19 0.93553 -0.00014 0.00131 0.00310 0.00443 0.93995
D20 -1.16637 -0.00007 0.00123 0.00282 0.00407 -1.16230
D21 3.06310 -0.00002 0.00091 0.00413 0.00505 3.06815
D22 3.04268 -0.00011 0.00166 0.00187 0.00352 3.04620
D23 0.94078 -0.00004 0.00158 0.00159 0.00316 0.94395
D24 -1.11293 0.00002 0.00126 0.00289 0.00415 -1.10878
D25 -1.19183 -0.00002 0.00252 0.00264 0.00517 -1.18667
D26 2.98945 0.00005 0.00244 0.00236 0.00481 2.99426
D27 0.93574 0.00010 0.00212 0.00367 0.00579 0.94153
D28 -0.92245 0.00009 -0.00159 0.00795 0.00641 -0.91604
D29 -3.02255 0.00002 0.00270 0.00216 0.00490 -3.01765
D30 1.15151 0.00001 0.00282 0.00497 0.00782 1.15932
D31 1.18707 0.00000 -0.00054 0.00641 0.00589 1.19296
D32 -0.91303 -0.00008 0.00375 0.00063 0.00439 -0.90865
D33 -3.02216 -0.00009 0.00387 0.00344 0.00730 -3.01486
D34 -3.06732 0.00020 -0.00019 0.00616 0.00600 -3.06132
D35 1.11577 0.00012 0.00411 0.00037 0.00449 1.12025
D36 -0.99336 0.00011 0.00422 0.00318 0.00741 -0.98595
D37 1.02814 -0.00099 0.00090 -0.02585 -0.02498 1.00317
D38 -2.08658 0.00070 0.03880 -0.01332 0.02550 -2.06108
D39 -3.12374 -0.00073 -0.00174 -0.02106 -0.02283 3.13661
D40 0.04472 0.00096 0.03616 -0.00853 0.02764 0.07236
D41 -1.04628 -0.00126 -0.00118 -0.02808 -0.02926 -1.07554
D42 2.12218 0.00043 0.03671 -0.01555 0.02122 2.14340
D43 -1.03443 0.00121 0.00100 0.02273 0.02373 -1.01070
D44 0.97682 0.00117 0.00067 0.02494 0.02558 1.00240
D45 3.12499 0.00098 0.00071 0.01968 0.02037 -3.13782
D46 2.08018 -0.00050 -0.03717 0.01018 -0.02694 2.05324
D47 -2.19176 -0.00054 -0.03749 0.01239 -0.02509 -2.21684
D48 -0.04359 -0.00073 -0.03746 0.00714 -0.03029 -0.07388
D49 -1.14182 0.00023 -0.00105 0.00749 0.00641 -1.13541
D50 2.99428 0.00026 0.00027 0.00641 0.00666 3.00094
D51 -3.09070 -0.00018 -0.00249 0.00247 0.00001 -3.09068
D52 1.04540 -0.00015 -0.00116 0.00139 0.00026 1.04567
D53 1.05819 -0.00001 -0.00460 0.01061 0.00600 1.06420
D54 -1.08889 0.00003 -0.00327 0.00953 0.00625 -1.08264
D55 0.02043 -0.00035 0.00014 -0.02291 -0.02275 -0.00233
D56 3.13631 -0.00052 -0.00624 -0.02043 -0.02666 3.10964
D57 2.05100 0.00036 0.00181 -0.01637 -0.01457 2.03643
D58 -1.11631 0.00019 -0.00458 -0.01388 -0.01847 -1.13478
D59 -2.14442 -0.00015 0.00408 -0.02689 -0.02280 -2.16723
D60 0.97146 -0.00032 -0.00231 -0.02440 -0.02671 0.94474
D61 -3.03438 0.00015 -0.02468 0.04950 0.02483 -3.00956
D62 -0.92670 0.00006 -0.02316 0.04690 0.02374 -0.90297
D63 1.20293 0.00017 -0.02409 0.04964 0.02555 1.22848
D64 -0.88219 0.00006 -0.02663 0.05089 0.02426 -0.85792
D65 1.22549 -0.00003 -0.02511 0.04829 0.02317 1.24867
D66 -2.92807 0.00008 -0.02604 0.05103 0.02499 -2.90308
D67 3.11018 -0.00007 -0.00444 0.00235 -0.00210 3.10807
D68 -0.02866 -0.00007 -0.00547 0.00446 -0.00103 -0.02969
D69 -0.00560 0.00009 0.00194 -0.00014 0.00180 -0.00380
D70 3.13875 0.00009 0.00091 0.00197 0.00288 -3.14156
D71 -3.11380 0.00008 0.00445 -0.00335 0.00108 -3.11272
D72 0.04948 0.00001 0.00189 -0.00109 0.00079 0.05027
D73 0.00329 -0.00009 -0.00173 -0.00090 -0.00263 0.00066
D74 -3.11662 -0.00017 -0.00429 0.00136 -0.00291 -3.11953
D75 0.00222 -0.00001 -0.00062 0.00085 0.00023 0.00245
D76 -3.13629 -0.00002 -0.00116 0.00150 0.00035 -3.13594
D77 3.14114 -0.00002 0.00039 -0.00120 -0.00082 3.14032
D78 0.00263 -0.00003 -0.00015 -0.00054 -0.00070 0.00193
D79 0.00355 -0.00006 -0.00096 -0.00050 -0.00146 0.00208
D80 -3.14117 -0.00001 -0.00062 0.00017 -0.00045 3.14157
D81 -3.14113 -0.00005 -0.00041 -0.00117 -0.00158 3.14047
D82 -0.00267 0.00000 -0.00007 -0.00050 -0.00057 -0.00323
D83 -0.00584 0.00006 0.00118 -0.00054 0.00064 -0.00520
D84 3.13206 0.00006 0.00113 -0.00065 0.00047 3.13253
D85 3.13879 0.00001 0.00085 -0.00120 -0.00035 3.13844
D86 -0.00650 0.00001 0.00080 -0.00132 -0.00052 -0.00701
D87 0.00243 0.00002 0.00018 0.00125 0.00142 0.00385
D88 3.12224 0.00010 0.00280 -0.00111 0.00169 3.12393
D89 -3.13511 0.00001 0.00022 0.00138 0.00160 -3.13351
D90 -0.01530 0.00010 0.00284 -0.00098 0.00187 -0.01343
D91 -3.13557 -0.00001 -0.00098 0.00159 0.00061 -3.13496
D92 0.00214 0.00000 -0.00103 0.00147 0.00044 0.00258
D93 1.06345 0.00014 0.00006 0.00127 0.00133 1.06478
D94 -1.07298 -0.00013 -0.00031 -0.00067 -0.00099 -1.07396
D95 3.13731 0.00000 -0.00004 0.00015 0.00011 3.13742
RMS Force 0.000451 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.310163 -0.747900 -0.846376
2 6 0 2.530648 -0.870040 0.075194
3 6 0 2.459711 0.135631 1.229693
4 6 0 1.124081 0.010209 2.001701
5 6 0 -0.042615 0.090135 1.036831
6 6 0 -0.044598 -0.973979 -0.104796
7 8 0 -0.876285 0.980197 1.101954
8 7 0 -0.020322 -2.299269 0.560413
9 6 0 0.049175 -3.465601 -0.325289
10 6 0 -1.266785 -0.798991 -1.027132
11 6 0 -1.163357 -0.470060 -2.380847
12 6 0 -2.316972 -0.364121 -3.178933
13 6 0 -3.577129 -0.580230 -2.640567
14 6 0 -3.693333 -0.907020 -1.275666
15 6 0 -2.551367 -1.016736 -0.481559
16 1 0 1.390120 -1.448286 -1.683668
17 1 0 1.294701 0.256427 -1.286627
18 1 0 3.439205 -0.696739 -0.513846
19 1 0 2.595275 -1.888447 0.473512
20 1 0 2.547179 1.156409 0.833834
21 1 0 3.294453 -0.005631 1.925072
22 1 0 1.014184 0.804452 2.744625
23 1 0 1.095078 -0.961445 2.504532
24 1 0 -0.842966 -2.389897 1.150408
25 1 0 -0.076520 -4.364478 0.284692
26 1 0 -0.713963 -3.475443 -1.118695
27 1 0 1.033493 -3.527098 -0.797938
28 1 0 -0.200155 -0.294386 -2.842234
29 1 0 -2.216700 -0.112687 -4.230437
30 1 0 -4.477133 -0.502734 -3.241200
31 8 0 -4.973391 -1.093005 -0.823047
32 1 0 -2.647423 -1.252085 0.570915
33 6 0 -5.167584 -1.419070 0.554549
34 1 0 -4.788323 -0.624875 1.207324
35 1 0 -4.683164 -2.368750 0.809078
36 1 0 -6.245428 -1.514429 0.686273
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534208 0.000000
3 C 2.532222 1.532734 0.000000
4 C 2.953117 2.542577 1.547783 0.000000
5 C 2.465518 2.910045 2.510160 1.516095 0.000000
6 C 1.560907 2.583619 3.046909 2.602261 1.560658
7 O 3.400421 4.010586 3.443613 2.398309 1.221252
8 N 2.481127 2.964047 3.539383 2.953076 2.436539
9 C 3.040974 3.613175 4.604077 4.318745 3.808812
10 C 2.583785 3.954828 4.455732 3.942699 2.559117
11 C 2.924055 4.453964 5.150678 4.966866 3.640110
12 C 4.329459 5.860436 6.519389 6.230565 4.811622
13 C 5.208920 6.690611 7.206580 6.633298 5.144455
14 C 5.024399 6.368997 6.724871 5.898298 4.435053
15 C 3.888030 5.114525 5.419154 4.553034 3.134406
16 H 1.094528 2.174574 3.484321 3.972396 3.438107
17 H 1.096692 2.156629 2.775555 3.301945 2.685987
18 H 2.155461 1.096576 2.166143 3.491067 3.891894
19 H 2.166671 1.095439 2.164967 2.846870 3.345232
20 H 2.824838 2.163862 1.098336 2.168616 2.808057
21 H 3.488451 2.180057 1.095583 2.171782 3.454586
22 H 3.923352 3.497062 2.198156 1.093085 2.131580
23 H 3.364588 2.823278 2.165874 1.094437 2.134084
24 H 3.364412 3.853222 4.158395 3.217838 2.608451
25 H 4.035076 4.364896 5.251331 4.850510 4.517791
26 H 3.407453 4.329087 5.350419 5.026435 4.220230
27 H 2.793355 3.172348 4.422778 4.512064 4.196279
28 H 2.543655 4.037331 4.882662 5.030913 3.901258
29 H 4.928907 6.453631 7.193295 7.072161 5.701919
30 H 6.268020 7.761596 8.277451 7.689260 6.190152
31 O 6.293067 7.560896 7.808603 6.809952 5.401066
32 H 4.233840 5.215756 5.333156 4.226675 2.967095
33 C 6.661401 7.732657 7.813356 6.612272 5.364289
34 H 6.436176 7.410072 7.287857 5.999241 4.802297
35 H 6.425547 7.404309 7.580864 6.387949 5.256679
36 H 7.747486 8.820893 8.876792 7.639669 6.416573
6 7 8 9 10
6 C 0.000000
7 O 2.442693 0.000000
8 N 1.483066 3.432322 0.000000
9 C 2.503116 4.760107 1.466161 0.000000
10 C 1.541125 2.801965 2.514916 3.055346 0.000000
11 C 2.585724 3.783591 3.647402 3.829989 1.396939
12 C 3.871167 4.712617 4.796051 4.833333 2.433568
13 C 4.366228 4.871955 5.084510 5.180343 2.826431
14 C 3.832583 4.141307 4.335960 4.632053 2.441634
15 C 2.535285 3.049779 3.022712 3.575497 1.412520
16 H 2.185457 4.335183 2.783777 2.777208 2.812786
17 H 2.168951 3.307921 3.416493 4.040916 2.782527
18 H 3.518674 4.903710 3.961118 4.381148 4.735004
19 H 2.853001 4.547063 2.649088 3.099697 4.284198
20 H 3.483803 3.438465 4.313760 5.380201 4.672591
21 H 4.025831 4.363992 4.255678 5.250461 5.490885
22 H 3.521794 2.510603 3.933709 5.346865 4.690416
23 H 2.847387 3.102172 2.610267 3.920791 4.251758
24 H 2.053717 3.370607 1.016392 2.032421 2.729887
25 H 3.412947 5.465628 2.084291 1.093552 3.981245
26 H 2.780893 4.981000 2.164238 1.100894 2.734482
27 H 2.856771 5.250957 2.112630 1.093646 3.575804
28 H 2.824821 4.199801 3.953466 4.056326 2.164930
29 H 4.741389 5.605845 5.705914 5.623735 3.410940
30 H 5.450364 5.833368 6.127231 6.145614 3.911035
31 O 4.982274 4.978963 5.282228 5.577019 3.723845
32 H 2.703447 2.898624 2.828138 3.602009 2.159909
33 C 5.184383 4.946856 5.221982 5.672475 4.254697
34 H 4.934214 4.229824 5.094696 5.815498 4.174248
35 H 4.929183 5.078735 4.669985 4.988477 4.184191
36 H 6.274406 5.934952 6.275649 6.667260 5.313614
11 12 13 14 15
11 C 0.000000
12 C 1.406767 0.000000
13 C 2.430203 1.387276 0.000000
14 C 2.795199 2.410712 1.408279 0.000000
15 C 2.415103 2.785080 2.429823 1.395252 0.000000
16 H 2.821919 4.141710 5.132517 5.128443 4.143262
17 H 2.786961 4.124328 5.125219 5.121934 4.130535
18 H 4.971987 6.351921 7.332493 7.176189 5.999199
19 H 4.928133 6.308256 7.036155 6.600713 5.306596
20 H 5.171814 6.486469 7.252208 6.903022 5.696314
21 H 6.215199 7.593910 8.270057 7.738628 6.402172
22 H 5.712839 6.895701 7.210949 6.422818 5.141803
23 H 5.404528 6.655874 6.960380 6.100962 4.713423
24 H 4.032144 5.001965 5.012188 4.026084 2.732677
25 H 4.842810 5.746232 5.927220 5.241190 4.233130
26 H 3.290488 4.061348 4.346961 3.936761 3.134843
27 H 4.083776 5.186441 5.773832 5.425487 4.387851
28 H 1.082357 2.144562 3.395045 3.877080 3.409219
29 H 2.158293 1.085787 2.144073 3.397364 3.870839
30 H 3.423797 2.165498 1.084792 2.154325 3.404173
31 O 4.163071 3.624641 2.348587 1.370402 2.447168
32 H 3.395131 3.867691 3.410184 2.150083 1.082736
33 C 5.054800 4.814332 3.666329 2.405265 2.842531
34 H 5.102874 5.041311 4.034260 2.728342 2.830169
35 H 5.115631 5.051893 4.040070 2.731771 2.835180
36 H 6.027054 5.629901 4.365823 3.275872 3.906100
16 17 18 19 20
16 H 0.000000
17 H 1.752939 0.000000
18 H 2.476299 2.470752 0.000000
19 H 2.509894 3.064322 1.762743 0.000000
20 H 3.802767 2.622027 2.458883 3.066479 0.000000
21 H 4.327903 3.792452 2.539075 2.478078 1.760555
22 H 4.982563 4.077992 4.330351 3.861284 2.474888
23 H 4.226711 3.986973 3.830876 2.689790 3.063517
24 H 3.728980 4.184710 4.896276 3.539935 4.916258
25 H 3.811778 5.069720 5.142985 3.647584 6.137226
26 H 2.975857 4.241437 5.033472 4.000591 5.991784
27 H 2.287610 3.823887 3.725465 2.596329 5.185476
28 H 2.280950 2.226635 4.339149 4.620565 4.813120
29 H 4.612917 4.596977 6.792895 6.959565 7.067672
30 H 6.143665 6.140908 8.375231 8.107912 8.288523
31 O 6.431264 6.428441 8.427597 7.720006 8.022723
32 H 4.628541 4.611552 6.207427 5.282075 5.731829
33 C 6.929210 6.925197 8.702876 7.777458 8.138100
34 H 6.870881 6.633225 8.405939 7.526793 7.557914
35 H 6.629164 6.856997 8.397537 7.301984 8.043956
36 H 7.995160 7.992610 9.792907 8.851168 9.190489
21 22 23 24 25
21 H 0.000000
22 H 2.554903 0.000000
23 H 2.467104 1.783979 0.000000
24 H 4.837671 4.024227 2.762272 0.000000
25 H 5.749248 5.827413 4.228589 2.288203 0.000000
26 H 6.113224 6.019073 4.766612 2.518706 1.779385
27 H 4.992740 5.595753 4.182425 2.934344 1.762221
28 H 5.918012 5.821946 5.541706 4.554730 5.134063
29 H 8.262841 7.741527 7.553017 6.002193 6.560830
30 H 9.345321 8.227600 8.017069 6.004563 6.834499
31 O 8.780192 7.223550 6.922168 4.757821 5.992409
32 H 6.220392 4.728819 4.222519 2.210541 4.047030
33 C 8.688049 6.924936 6.575165 4.472122 5.887884
34 H 8.138175 6.170523 6.034107 4.322544 6.085801
35 H 8.394769 6.802597 6.184105 3.855396 5.047681
36 H 9.737578 7.894048 7.582539 5.492583 6.807310
26 27 28 29 30
26 H 0.000000
27 H 1.777401 0.000000
28 H 3.654273 4.018887 0.000000
29 H 4.821752 5.831295 2.454908 0.000000
30 H 5.244376 6.744131 4.300596 2.498056 0.000000
31 O 4.889391 6.481365 5.243919 4.491177 2.538140
32 H 3.396523 4.538566 4.307655 4.953456 4.294367
33 C 5.182968 6.687777 6.121961 5.771520 3.965364
34 H 5.489674 6.807167 6.128576 6.036955 4.461068
35 H 4.549245 6.050160 6.142673 6.047311 4.464215
36 H 6.140081 7.696519 7.105223 6.509191 4.424414
31 32 33 34 35
31 O 0.000000
32 H 2.716351 0.000000
33 C 1.428916 2.525740 0.000000
34 H 2.091843 2.319885 1.095765 0.000000
35 H 2.091791 2.334074 1.096056 1.791859 0.000000
36 H 2.018347 3.609401 1.090043 1.784925 1.784829
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.063093 1.229594 -0.112572
2 6 0 -3.500130 0.765154 0.157640
3 6 0 -3.861368 -0.454543 -0.697413
4 6 0 -2.829973 -1.593874 -0.513607
5 6 0 -1.427523 -1.066873 -0.745872
6 6 0 -0.997387 0.123840 0.166727
7 8 0 -0.717018 -1.491960 -1.643614
8 7 0 -1.141454 -0.349188 1.564931
9 6 0 -0.852529 0.634656 2.612882
10 6 0 0.438012 0.582659 -0.156042
11 6 0 0.742807 1.853847 -0.648604
12 6 0 2.078848 2.225175 -0.885458
13 6 0 3.118004 1.339816 -0.638821
14 6 0 2.821663 0.053784 -0.147339
15 6 0 1.498153 -0.317103 0.092440
16 1 0 -1.830027 2.120095 0.479609
17 1 0 -1.976720 1.528892 -1.164092
18 1 0 -4.187511 1.590663 -0.062637
19 1 0 -3.618996 0.522568 1.219248
20 1 0 -3.887505 -0.165975 -1.756841
21 1 0 -4.860814 -0.827118 -0.447217
22 1 0 -3.011284 -2.415400 -1.211500
23 1 0 -2.896008 -1.969858 0.512096
24 1 0 -0.541215 -1.157237 1.705721
25 1 0 -0.865376 0.118958 3.577116
26 1 0 0.119806 1.138938 2.502283
27 1 0 -1.632667 1.400548 2.642122
28 1 0 -0.036523 2.576380 -0.853761
29 1 0 2.296984 3.219386 -1.263474
30 1 0 4.153771 1.609367 -0.815744
31 8 0 3.904569 -0.760519 0.058152
32 1 0 1.274657 -1.312645 0.454742
33 6 0 3.678075 -2.083478 0.548337
34 1 0 3.061674 -2.663981 -0.147196
35 1 0 3.202104 -2.064237 1.535464
36 1 0 4.664071 -2.541108 0.629451
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999923 -0.012356 -0.001365 0.000190 Ang= -1.42 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17294403.
NFock= 12 Conv=0.74D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000550393 -0.000028988 -0.000289897
2 6 0.000349594 -0.000213094 -0.000163959
3 6 -0.000232504 0.000227473 0.000444065
4 6 0.000227159 0.000052223 -0.000732043
5 6 0.000820965 0.000004211 -0.000805475
6 6 0.000579121 0.000586173 0.000023316
7 8 -0.000482856 0.000145112 0.000567891
8 7 -0.000114832 0.000229351 0.000127222
9 6 0.000092091 -0.000488726 -0.000325011
10 6 -0.002231571 -0.000461302 0.001138590
11 6 -0.001749674 0.000074073 -0.001154173
12 6 0.001833730 -0.000251488 0.001549527
13 6 -0.000034580 -0.000574086 0.002404381
14 6 -0.000892321 0.000607113 -0.002601761
15 6 0.002373568 0.000619983 -0.001147679
16 1 -0.000038694 -0.000304080 0.000169024
17 1 0.000025025 -0.000006853 0.000025593
18 1 -0.000085326 0.000093023 0.000001088
19 1 -0.000151890 0.000075167 0.000041638
20 1 -0.000071551 -0.000032478 -0.000002792
21 1 -0.000061138 -0.000185560 0.000022037
22 1 -0.000187290 -0.000022219 0.000059701
23 1 0.000002172 -0.000114972 0.000473772
24 1 0.000116734 -0.000093822 0.000084427
25 1 -0.000134306 0.000022788 0.000008724
26 1 -0.000007865 0.000046426 0.000090864
27 1 0.000182468 0.000115166 -0.000037938
28 1 0.000544535 0.000011464 0.000058849
29 1 -0.000165169 0.000092854 -0.000343484
30 1 -0.000171724 0.000097786 -0.000429758
31 8 0.000865532 -0.000200286 0.001108061
32 1 -0.000303269 -0.000191551 0.000144861
33 6 -0.000313913 0.000144160 -0.000836733
34 1 0.000035902 0.000052428 0.000119107
35 1 0.000023534 -0.000089222 0.000102808
36 1 -0.000091265 -0.000038248 0.000105157
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 3 4 5 6
DE= -1.52D-04 DEPred=-1.73D-04 R= 8.77D-01
ITU= 1 -1 1 1 1 0
Eigenvalues --- 0.00229 0.00342 0.00433 0.00464 0.00496
Eigenvalues --- 0.00695 0.01143 0.01468 0.01582 0.01684
Eigenvalues --- 0.01761 0.01916 0.01937 0.01961 0.01997
Eigenvalues --- 0.02213 0.02248 0.02341 0.02387 0.02433
Eigenvalues --- 0.03592 0.03899 0.04328 0.04695 0.04790
Eigenvalues --- 0.05071 0.05504 0.06063 0.06375 0.06825
Eigenvalues --- 0.07087 0.07495 0.08026 0.08058 0.08301
Eigenvalues --- 0.08459 0.09020 0.09194 0.10027 0.10302
Eigenvalues --- 0.10811 0.11513 0.12078 0.13508 0.15034
Eigenvalues --- 0.15872 0.15947 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16004 0.16017 0.16203 0.16444
Eigenvalues --- 0.17240 0.20686 0.21830 0.22173 0.23432
Eigenvalues --- 0.23572 0.23701 0.24933 0.25425 0.25758
Eigenvalues --- 0.26472 0.26740 0.27253 0.28062 0.28917
Eigenvalues --- 0.29856 0.30545 0.31692 0.32589 0.33961
Eigenvalues --- 0.34366 0.34382 0.34490 0.34543 0.34569
Eigenvalues --- 0.34587 0.34602 0.34612 0.34646 0.34649
Eigenvalues --- 0.34725 0.34744 0.34773 0.34847 0.34873
Eigenvalues --- 0.35619 0.39701 0.39731 0.39833 0.41991
Eigenvalues --- 0.43872 0.46095 0.52211 0.52784 0.53576
Eigenvalues --- 0.54958 0.89782
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4
DidBck=F Rises=F RFO-DIIS coefs: 0.78711 0.10740 0.10550
R1 2.89923 0.00015 0.00020 0.00092 0.00112 2.90035
R2 2.94969 -0.00049 0.00002 -0.00115 -0.00113 2.94856
R3 2.06836 0.00006 0.00010 -0.00008 0.00002 2.06837
R4 2.07245 -0.00002 0.00003 -0.00013 -0.00011 2.07234
R5 2.89645 0.00024 0.00009 0.00110 0.00120 2.89764
R6 2.07223 -0.00006 -0.00004 -0.00018 -0.00022 2.07201
R7 2.07008 -0.00006 0.00000 -0.00024 -0.00025 2.06983
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27 H 2.860078 5.251127 2.113101 1.093815 3.588341
28 H 2.821219 4.196831 3.955258 4.064465 2.165034
29 H 4.738668 5.603845 5.708061 5.634265 3.410206
30 H 5.450067 5.835241 6.129021 6.154742 3.910434
31 O 4.982695 4.983686 5.280090 5.579128 3.722096
32 H 2.706207 2.907751 2.823970 3.598319 2.158301
33 C 5.188912 4.956940 5.221383 5.673372 4.255751
34 H 4.940188 4.241775 5.092990 5.815350 4.176864
35 H 4.935339 5.090002 4.671404 4.989482 4.186560
36 H 6.279025 5.945472 6.275477 6.668417 5.314506
11 12 13 14 15
11 C 0.000000
12 C 1.404666 0.000000
13 C 2.429681 1.388533 0.000000
14 C 2.794544 2.409737 1.405956 0.000000
15 C 2.413725 2.783464 2.428843 1.396873 0.000000
16 H 2.823472 4.138871 5.127920 5.122336 4.136149
17 H 2.773622 4.109355 5.116640 5.119605 4.130066
18 H 4.965338 6.342229 7.326623 7.174555 5.998158
19 H 4.927401 6.305371 7.035074 6.601487 5.306157
20 H 5.159616 6.472790 7.246736 6.906558 5.701171
21 H 6.207311 7.584685 8.267338 7.743084 6.406656
22 H 5.703559 6.886597 7.210349 6.432193 5.151393
23 H 5.406510 6.657942 6.967565 6.113768 4.724988
24 H 4.033265 5.002026 5.012081 4.026344 2.730198
25 H 4.847681 5.750065 5.928222 5.238452 4.227021
26 H 3.295120 4.068832 4.356906 3.945820 3.138760
27 H 4.103582 5.206556 5.791949 5.438569 4.395380
28 H 1.082355 2.143457 3.395260 3.876448 3.407222
29 H 2.156482 1.085538 2.144522 3.395598 3.868976
30 H 3.422437 2.165846 1.084681 2.152923 3.404033
31 O 4.162102 3.624938 2.348070 1.369910 2.446882
32 H 3.394256 3.865812 3.408118 2.150309 1.082447
33 C 5.056189 4.815608 3.666359 2.407452 2.845789
34 H 5.106323 5.044269 4.035693 2.731783 2.834685
35 H 5.118203 5.054078 4.041247 2.735329 2.839721
36 H 6.027959 5.630747 4.365298 3.277406 3.909199
16 17 18 19 20
16 H 0.000000
17 H 1.754101 0.000000
18 H 2.477285 2.469746 0.000000
19 H 2.507166 3.064244 1.763349 0.000000
20 H 3.804902 2.625539 2.458801 3.066149 0.000000
21 H 4.327227 3.794963 2.539063 2.476615 1.761330
22 H 4.981753 4.081006 4.329956 3.860868 2.473712
23 H 4.228525 3.993156 3.833021 2.691753 3.063618
24 H 3.720610 4.186525 4.899176 3.542816 4.924580
25 H 3.796535 5.063503 5.139640 3.647482 6.138496
26 H 2.943679 4.220307 5.011114 3.985511 5.979356
27 H 2.275978 3.816605 3.708365 2.578757 5.173723
28 H 2.287313 2.203903 4.328199 4.617663 4.791766
29 H 4.611946 4.578583 6.780933 6.956335 7.048986
30 H 6.138007 6.131021 8.368041 8.106426 8.282256
31 O 6.422311 6.427185 8.425587 7.718855 8.029116
32 H 4.621100 4.617565 6.211009 5.283333 5.746460
33 C 6.922165 6.931459 8.707248 7.780332 8.155202
34 H 6.869464 6.646655 8.415693 7.531815 7.580398
35 H 6.619505 6.862309 8.401561 7.305568 8.062408
36 H 7.987473 7.998712 9.797351 8.854291 9.208785
21 22 23 24 25
21 H 0.000000
22 H 2.555117 0.000000
23 H 2.464793 1.782965 0.000000
24 H 4.846506 4.037993 2.779754 0.000000
25 H 5.752315 5.835446 4.241714 2.285722 0.000000
26 H 6.102365 6.020583 4.774575 2.522772 1.778963
27 H 4.976348 5.589296 4.179728 2.934454 1.763118
28 H 5.902994 5.804297 5.537835 4.555053 5.140500
29 H 8.250052 7.728051 7.553011 6.002800 6.567104
30 H 9.342288 8.227544 8.024961 6.005133 6.836031
31 O 8.786290 7.236888 6.935322 4.754453 5.984098
32 H 6.232649 4.750194 4.240027 2.204842 4.034153
33 C 8.703469 6.950726 6.595569 4.470408 5.877052
34 H 8.156676 6.197876 6.052641 4.318404 6.073658
35 H 8.412356 6.833033 6.209477 3.856751 5.036710
36 H 9.754467 7.922042 7.604231 5.491596 6.796523
26 27 28 29 30
26 H 0.000000
27 H 1.778025 0.000000
28 H 3.655379 4.038922 0.000000
29 H 4.829399 5.854023 2.454306 0.000000
30 H 5.255334 6.762846 4.299905 2.497307 0.000000
31 O 4.896654 6.489673 5.243039 4.491060 2.539714
32 H 3.396199 4.538840 4.306155 4.951333 4.293156
33 C 5.190017 6.692722 6.123157 5.772070 3.966311
34 H 5.495685 6.811046 6.131873 6.039361 4.463167
35 H 4.556732 6.053778 6.144791 6.048775 4.466089
36 H 6.147742 7.701495 7.106045 6.509140 4.424748
31 32 33 34 35
31 O 0.000000
32 H 2.713797 0.000000
33 C 1.428148 2.527451 0.000000
34 H 2.091386 2.323605 1.095841 0.000000
35 H 2.091451 2.336503 1.096119 1.791748 0.000000
36 H 2.018474 3.611396 1.090143 1.784701 1.784560
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.059062 1.230920 -0.093049
2 6 0 -3.497969 0.766759 0.170989
3 6 0 -3.863650 -0.440073 -0.701393
4 6 0 -2.836260 -1.584609 -0.534865
5 6 0 -1.431115 -1.061536 -0.757055
6 6 0 -0.996992 0.117912 0.167309
7 8 0 -0.716545 -1.490502 -1.650270
8 7 0 -1.138744 -0.369901 1.560697
9 6 0 -0.857652 0.606794 2.618410
10 6 0 0.438312 0.578700 -0.153595
11 6 0 0.738710 1.853251 -0.642938
12 6 0 2.071253 2.228948 -0.880146
13 6 0 3.114801 1.345799 -0.637087
14 6 0 2.824094 0.059769 -0.148899
15 6 0 1.500424 -0.316159 0.091584
16 1 0 -1.823099 2.109040 0.516243
17 1 0 -1.973108 1.548606 -1.139136
18 1 0 -4.182896 1.597258 -0.037266
19 1 0 -3.616435 0.508374 1.228772
20 1 0 -3.889935 -0.136102 -1.756377
21 1 0 -4.863580 -0.813091 -0.454077
22 1 0 -3.019407 -2.394555 -1.245670
23 1 0 -2.904969 -1.978620 0.484320
24 1 0 -0.534910 -1.176326 1.695176
25 1 0 -0.858268 0.080370 3.576845
26 1 0 0.107720 1.123873 2.507883
27 1 0 -1.647782 1.362094 2.659002
28 1 0 -0.044112 2.572998 -0.844546
29 1 0 2.286138 3.224508 -1.255748
30 1 0 4.148906 1.620686 -0.814846
31 8 0 3.907718 -0.753038 0.055446
32 1 0 1.282302 -1.312536 0.454000
33 6 0 3.689595 -2.077347 0.543538
34 1 0 3.075399 -2.660429 -0.151909
35 1 0 3.214995 -2.062861 1.531477
36 1 0 4.677950 -2.530438 0.622746
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999994 -0.003547 -0.000137 -0.000382 Ang= -0.41 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17164992.
NFock= 11 Conv=0.86D-08 -V/T= 2.0097
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000439 0.000002976 0.000050601
2 6 -0.000051955 0.000092349 0.000021149
3 6 -0.000099623 -0.000133465 0.000160138
4 6 0.000414722 0.000034653 -0.000590256
5 6 -0.000192694 -0.000018675 0.000043471
6 6 0.000551929 0.000365475 -0.000315429
7 8 -0.000060995 -0.000164123 0.000111716
8 7 0.000039209 0.000083642 0.000229296
9 6 -0.000005420 -0.000089251 -0.000002452
10 6 -0.001212243 -0.000309717 0.000229137
11 6 -0.000947601 0.000035720 -0.000376881
12 6 0.000497059 -0.000257329 0.001221319
13 6 0.000426682 -0.000209437 0.000959704
14 6 0.000071899 0.000157317 -0.000517497
15 6 0.000903724 0.000484753 -0.001096610
16 1 -0.000058470 -0.000021989 0.000011553
17 1 0.000078077 -0.000062216 0.000091335
18 1 -0.000039907 0.000024059 -0.000020248
19 1 -0.000049538 -0.000018042 0.000017474
20 1 0.000003282 0.000027061 0.000028867
21 1 0.000037957 -0.000036585 -0.000014141
22 1 -0.000176704 0.000012373 0.000076176
23 1 -0.000057208 -0.000035430 0.000211193
24 1 0.000115818 -0.000019041 -0.000025780
25 1 -0.000046952 0.000015199 0.000020987
26 1 -0.000036746 -0.000010363 -0.000048741
27 1 0.000008323 -0.000021424 0.000020768
28 1 0.000389477 0.000025476 -0.000050862
29 1 -0.000163756 0.000123895 -0.000521540
30 1 -0.000263782 0.000101209 -0.000441557
31 8 0.000097754 -0.000075145 0.000339291
32 1 -0.000294749 -0.000160125 0.000417379
33 6 0.000058237 0.000102328 -0.000417304
34 1 0.000058311 0.000038989 0.000113919
35 1 0.000049669 -0.000081143 0.000089152
36 1 -0.000043349 -0.000003974 -0.000025328
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 3 4 5 6 7
DE= -4.74D-05 DEPred=-3.96D-05 R= 1.20D+00
ITU= 1 1 -1 1 1 1 0
Eigenvalues --- 0.00229 0.00320 0.00431 0.00454 0.00518
Eigenvalues --- 0.00669 0.01153 0.01468 0.01582 0.01702
Eigenvalues --- 0.01761 0.01918 0.01936 0.01959 0.01997
Eigenvalues --- 0.02213 0.02253 0.02328 0.02382 0.02428
Eigenvalues --- 0.03583 0.03893 0.04317 0.04695 0.04774
Eigenvalues --- 0.05026 0.05469 0.06083 0.06677 0.06876
Eigenvalues --- 0.07093 0.07515 0.08034 0.08050 0.08347
Eigenvalues --- 0.08461 0.08958 0.09195 0.10070 0.10308
Eigenvalues --- 0.10805 0.11513 0.12075 0.13526 0.13939
Eigenvalues --- 0.15719 0.15979 0.16000 0.16000 0.16000
Eigenvalues --- 0.16001 0.16006 0.16128 0.16162 0.16374
Eigenvalues --- 0.17270 0.20455 0.21320 0.22242 0.23487
Eigenvalues --- 0.23660 0.23922 0.24978 0.25461 0.26358
Eigenvalues --- 0.26499 0.26765 0.27097 0.28150 0.29180
Eigenvalues --- 0.30320 0.30537 0.31953 0.32674 0.34302
Eigenvalues --- 0.34343 0.34489 0.34506 0.34539 0.34583
Eigenvalues --- 0.34590 0.34595 0.34613 0.34635 0.34720
Eigenvalues --- 0.34725 0.34737 0.34767 0.34845 0.35142
Eigenvalues --- 0.35976 0.39717 0.39729 0.40033 0.42778
Eigenvalues --- 0.43952 0.44325 0.48392 0.52535 0.53589
Eigenvalues --- 0.54483 0.90062
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4
DidBck=F Rises=F RFO-DIIS coefs: 1.35702 -0.25568 -0.05288 -0.04846
R1 2.90035 -0.00005 0.00030 -0.00050 -0.00019 2.90016
R2 2.94856 -0.00014 -0.00041 -0.00110 -0.00151 2.94705
R3 2.06837 0.00000 -0.00004 0.00009 0.00006 2.06843
R4 2.07234 -0.00010 -0.00005 -0.00029 -0.00034 2.07200
R5 2.89764 -0.00005 0.00038 -0.00012 0.00026 2.89791
R6 2.07201 -0.00002 -0.00006 -0.00012 -0.00018 2.07183
R7 2.06983 0.00002 -0.00009 0.00008 -0.00001 2.06982
R8 2.92342 -0.00020 -0.00071 -0.00075 -0.00147 2.92195
R9 2.07533 0.00002 -0.00008 0.00004 -0.00004 2.07529
R10 2.07024 0.00002 -0.00004 0.00006 0.00001 2.07025
R11 2.86429 -0.00004 -0.00013 0.00021 0.00008 2.86437
R12 2.06560 0.00008 -0.00006 0.00031 0.00025 2.06585
R13 2.06897 0.00013 0.00038 0.00036 0.00075 2.06972
R14 2.94822 -0.00014 -0.00019 -0.00026 -0.00046 2.94776
R15 2.30861 -0.00007 0.00027 -0.00012 0.00015 2.30876
R16 2.80265 0.00013 -0.00031 0.00043 0.00011 2.80277
R17 2.91251 0.00034 0.00024 0.00116 0.00140 2.91391
R18 2.77198 0.00008 0.00045 0.00031 0.00076 2.77274
R19 1.92067 -0.00011 -0.00010 -0.00025 -0.00035 1.92033
R20 2.06640 0.00001 -0.00008 0.00001 -0.00007 2.06632
R21 2.08001 0.00006 -0.00011 0.00012 0.00001 2.08003
R22 2.06701 0.00000 0.00013 0.00006 0.00020 2.06721
R23 2.64168 -0.00007 0.00049 0.00016 0.00065 2.64233
R24 2.66509 -0.00095 -0.00106 -0.00216 -0.00321 2.66188
R25 2.65443 -0.00075 -0.00102 -0.00172 -0.00273 2.65170
R26 2.04535 0.00037 -0.00012 0.00088 0.00076 2.04611
R27 2.62395 -0.00029 0.00060 -0.00041 0.00019 2.62413
R28 2.05137 0.00052 -0.00034 0.00125 0.00091 2.05228
R29 2.65687 -0.00074 -0.00129 -0.00167 -0.00296 2.65391
R30 2.04975 0.00047 -0.00018 0.00109 0.00092 2.05067
R31 2.63971 -0.00036 0.00112 -0.00128 -0.00017 2.63954
R32 2.58875 -0.00017 -0.00033 -0.00048 -0.00082 2.58794
R33 2.04553 0.00047 -0.00033 0.00112 0.00079 2.04631
R34 2.69881 -0.00026 -0.00027 -0.00088 -0.00115 2.69766
R35 2.07084 0.00012 0.00002 0.00032 0.00034 2.07118
R36 2.07136 0.00011 0.00001 0.00031 0.00031 2.07168
R37 2.06007 0.00004 0.00003 0.00014 0.00017 2.06024
A1 1.97547 -0.00007 0.00022 -0.00081 -0.00060 1.97487
A2 1.92727 0.00004 -0.00028 0.00066 0.00038 1.92766
A3 1.90202 -0.00002 -0.00049 -0.00061 -0.00110 1.90092
A4 1.90991 -0.00001 -0.00065 -0.00042 -0.00106 1.90885
A5 1.88858 0.00006 0.00062 0.00072 0.00134 1.88992
A6 1.85636 0.00001 0.00063 0.00055 0.00117 1.85754
A7 1.94306 0.00009 -0.00043 0.00005 -0.00040 1.94266
A8 1.90064 -0.00005 0.00017 -0.00046 -0.00028 1.90036
A9 1.91652 -0.00003 0.00011 -0.00012 -0.00001 1.91651
A10 1.91676 0.00001 -0.00001 -0.00004 -0.00004 1.91672
A11 1.91557 -0.00005 -0.00024 0.00009 -0.00015 1.91542
A12 1.86977 0.00004 0.00044 0.00050 0.00093 1.87071
A13 1.94192 -0.00012 0.00023 0.00017 0.00038 1.94230
A14 1.91176 0.00004 -0.00033 0.00012 -0.00021 1.91155
A15 1.93609 0.00002 -0.00029 -0.00041 -0.00069 1.93539
A16 1.90084 0.00002 0.00018 -0.00009 0.00010 1.90093
A17 1.90705 0.00006 -0.00024 0.00034 0.00011 1.90716
A18 1.86425 -0.00002 0.00047 -0.00014 0.00033 1.86458
A19 1.92258 0.00015 0.00202 0.00329 0.00529 1.92786
A20 1.94651 0.00012 -0.00014 0.00096 0.00082 1.94733
A21 1.90157 -0.00001 0.00033 0.00035 0.00068 1.90225
A22 1.89201 -0.00015 -0.00051 -0.00175 -0.00226 1.88975
A23 1.89529 -0.00004 -0.00083 -0.00099 -0.00182 1.89347
A24 1.90516 -0.00006 -0.00091 -0.00196 -0.00288 1.90228
A25 2.01751 -0.00009 0.00061 0.00051 0.00105 2.01856
A26 2.12733 0.00005 -0.00057 -0.00049 -0.00108 2.12626
A27 2.13636 0.00005 0.00021 0.00017 0.00036 2.13672
A28 1.82451 0.00011 0.00189 0.00214 0.00401 1.82852
A29 1.90322 -0.00005 -0.00055 -0.00019 -0.00073 1.90249
A30 1.96697 0.00010 -0.00057 0.00079 0.00022 1.96719
A31 1.85605 -0.00016 -0.00063 -0.00285 -0.00348 1.85257
A32 1.94099 -0.00008 -0.00017 -0.00025 -0.00042 1.94057
A33 1.96380 0.00007 0.00014 0.00028 0.00041 1.96421
A34 2.02654 0.00020 -0.00018 0.00063 0.00045 2.02699
A35 1.90551 -0.00005 0.00072 0.00019 0.00090 1.90641
A36 1.89552 -0.00010 0.00037 -0.00059 -0.00022 1.89530
A37 1.88742 -0.00006 -0.00016 -0.00035 -0.00051 1.88691
A38 1.99156 0.00002 -0.00046 -0.00015 -0.00061 1.99095
A39 1.92635 0.00002 0.00002 0.00024 0.00026 1.92661
A40 1.89090 0.00000 -0.00026 -0.00023 -0.00049 1.89041
A41 1.87496 0.00002 0.00041 0.00023 0.00064 1.87560
A42 1.88903 0.00000 0.00048 0.00027 0.00075 1.88978
A43 2.14789 -0.00003 -0.00065 -0.00053 -0.00119 2.14670
A44 2.06627 0.00009 0.00097 0.00082 0.00178 2.06805
A45 2.06865 -0.00006 -0.00031 -0.00016 -0.00047 2.06817
A46 2.10230 -0.00011 0.00023 -0.00058 -0.00036 2.10194
A47 2.11306 -0.00007 -0.00024 -0.00057 -0.00081 2.11225
A48 2.06782 0.00019 0.00001 0.00115 0.00117 2.06898
A49 2.10980 0.00011 0.00006 0.00047 0.00053 2.11034
A50 2.08462 0.00016 -0.00018 0.00117 0.00100 2.08562
A51 2.08876 -0.00028 0.00011 -0.00164 -0.00153 2.08723
A52 2.07963 -0.00007 -0.00009 -0.00022 -0.00031 2.07932
A53 2.12543 -0.00020 0.00007 -0.00151 -0.00144 2.12399
A54 2.07812 0.00027 0.00002 0.00173 0.00175 2.07988
A55 2.09656 -0.00004 -0.00005 -0.00019 -0.00023 2.09633
A56 2.01635 0.00030 0.00067 0.00155 0.00222 2.01857
A57 2.17027 -0.00026 -0.00062 -0.00137 -0.00199 2.16828
A58 2.10941 0.00017 0.00016 0.00068 0.00084 2.11025
A59 2.08347 0.00018 0.00004 0.00170 0.00174 2.08521
A60 2.09014 -0.00035 -0.00019 -0.00236 -0.00256 2.08758
A61 2.07186 -0.00010 0.00152 -0.00074 0.00078 2.07264
A62 1.94133 0.00007 0.00012 0.00017 0.00030 1.94162
A63 1.94111 0.00008 0.00018 0.00025 0.00042 1.94153
A64 1.84603 -0.00006 0.00019 -0.00017 0.00003 1.84605
A65 1.91383 -0.00008 -0.00002 -0.00051 -0.00052 1.91331
A66 1.91039 0.00001 -0.00025 0.00022 -0.00003 1.91037
A67 1.90981 -0.00001 -0.00024 0.00005 -0.00018 1.90963
D1 -1.02107 0.00001 -0.00021 -0.00225 -0.00245 -1.02352
D2 -3.13692 -0.00001 -0.00004 -0.00193 -0.00196 -3.13888
D3 1.10397 -0.00001 -0.00073 -0.00219 -0.00292 1.10106
D4 3.11415 0.00005 0.00069 -0.00161 -0.00092 3.11323
D5 0.99830 0.00002 0.00086 -0.00129 -0.00043 0.99787
D6 -1.04400 0.00003 0.00017 -0.00155 -0.00138 -1.04538
D7 1.08114 0.00003 0.00038 -0.00229 -0.00191 1.07923
D8 -1.03471 0.00000 0.00055 -0.00197 -0.00142 -1.03613
D9 -3.07701 0.00001 -0.00014 -0.00223 -0.00238 -3.07938
D10 0.99245 -0.00004 -0.00146 0.00043 -0.00104 0.99141
D11 -0.98665 0.00011 -0.00142 0.00273 0.00130 -0.98536
D12 3.10262 -0.00001 -0.00077 0.00193 0.00116 3.10378
D13 -3.13320 -0.00005 -0.00216 0.00040 -0.00176 -3.13496
D14 1.17088 0.00010 -0.00212 0.00270 0.00058 1.17146
D15 -1.02303 -0.00001 -0.00146 0.00190 0.00044 -1.02259
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Deg. of freedom 102
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---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
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B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 0.001647 0.000485 -0.000190 Ang= 0.20 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17251212.
NFock= 12 Conv=0.27D-08 -V/T= 2.0096
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Number Number X Y Z
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14 6 0.000141846 -0.000136753 0.000280760
15 6 0.000242763 -0.000046644 -0.000110029
16 1 0.000030624 0.000034740 -0.000014167
17 1 -0.000032356 -0.000004382 -0.000054649
18 1 0.000039677 -0.000012365 -0.000005664
19 1 0.000011171 -0.000008709 -0.000026741
20 1 0.000022754 0.000033267 0.000020117
21 1 0.000024363 0.000038631 -0.000002947
22 1 -0.000067219 0.000006244 0.000041799
23 1 -0.000032350 0.000003360 0.000029189
24 1 -0.000080833 0.000074190 -0.000041677
25 1 0.000049283 -0.000013922 0.000005810
26 1 0.000002612 -0.000029018 -0.000038088
27 1 -0.000024328 -0.000002776 -0.000029157
28 1 0.000089877 0.000016685 -0.000006970
29 1 -0.000085807 0.000042029 -0.000215659
30 1 -0.000062260 0.000056517 -0.000166136
31 8 -0.000354427 0.000007617 -0.000043451
32 1 -0.000002187 -0.000053997 0.000141869
33 6 0.000022074 0.000035607 -0.000052346
34 1 -0.000008683 -0.000018435 0.000055444
35 1 0.000000409 -0.000022088 0.000047481
36 1 0.000009190 0.000005374 -0.000017926
-------------------------------------------------------------------
Berny optimization.
8
DE= -1.62D-05 DEPred=-1.78D-05 R= 9.11D-01
ITU= 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00170 0.00355 0.00435 0.00474 0.00523
Eigenvalues --- 0.00651 0.01265 0.01468 0.01587 0.01702
Eigenvalues --- 0.01761 0.01919 0.01935 0.01965 0.02001
Eigenvalues --- 0.02212 0.02252 0.02308 0.02387 0.02427
Eigenvalues --- 0.03600 0.03925 0.04310 0.04659 0.04765
Eigenvalues --- 0.04967 0.05515 0.06054 0.06633 0.06888
Eigenvalues --- 0.07093 0.07526 0.08027 0.08055 0.08395
Eigenvalues --- 0.08437 0.08887 0.09203 0.10054 0.10299
Eigenvalues --- 0.10803 0.11556 0.12099 0.13458 0.13770
Eigenvalues --- 0.15757 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16005 0.16028 0.16120 0.16264 0.16368
Eigenvalues --- 0.17273 0.20561 0.21716 0.22761 0.23486
Eigenvalues --- 0.23698 0.24057 0.25171 0.25463 0.26461
Eigenvalues --- 0.26511 0.26746 0.27156 0.28163 0.29208
Eigenvalues --- 0.30293 0.30606 0.32077 0.32707 0.34311
Eigenvalues --- 0.34434 0.34499 0.34509 0.34568 0.34575
Eigenvalues --- 0.34589 0.34591 0.34610 0.34642 0.34719
Eigenvalues --- 0.34726 0.34738 0.34782 0.34846 0.35127
Eigenvalues --- 0.36139 0.39702 0.39730 0.40031 0.42303
Eigenvalues --- 0.43921 0.45355 0.49440 0.53116 0.53711
Eigenvalues --- 0.54592 0.90302
En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4
DidBck=F Rises=F RFO-DIIS coefs: 0.84543 0.31961 -0.12127 -0.01547
-0.02830
R1 2.90016 -0.00004 0.00019 -0.00026 -0.00007 2.90010
R2 2.94705 0.00004 0.00004 -0.00018 -0.00014 2.94690
R3 2.06843 -0.00001 -0.00003 0.00001 -0.00002 2.06841
R4 2.07200 0.00002 0.00003 -0.00004 -0.00001 2.07199
R5 2.89791 -0.00013 0.00016 -0.00040 -0.00024 2.89766
R6 2.07183 0.00003 0.00000 0.00004 0.00004 2.07186
R7 2.06982 0.00000 -0.00004 0.00002 -0.00001 2.06981
R8 2.92195 -0.00006 -0.00012 -0.00037 -0.00049 2.92146
R9 2.07529 0.00003 -0.00003 0.00008 0.00004 2.07534
R10 2.07025 0.00001 -0.00002 0.00004 0.00002 2.07027
R11 2.86437 0.00011 -0.00008 0.00036 0.00028 2.86465
R12 2.06585 0.00004 -0.00007 0.00018 0.00011 2.06596
R13 2.06972 0.00001 0.00006 0.00010 0.00016 2.06988
R14 2.94776 0.00009 -0.00003 0.00020 0.00017 2.94794
R15 2.30876 -0.00023 0.00010 -0.00026 -0.00015 2.30860
R16 2.80277 0.00015 -0.00017 0.00043 0.00026 2.80303
R17 2.91391 0.00003 -0.00010 0.00040 0.00030 2.91421
R18 2.77274 -0.00008 0.00009 -0.00013 -0.00004 2.77270
R19 1.92033 0.00003 0.00001 -0.00001 -0.00001 1.92032
R20 2.06632 0.00001 -0.00003 0.00002 -0.00001 2.06631
R21 2.08003 0.00002 -0.00006 0.00009 0.00004 2.08006
R22 2.06721 -0.00001 0.00003 -0.00001 0.00002 2.06723
R23 2.64233 0.00010 0.00017 0.00026 0.00043 2.64276
R24 2.66188 0.00003 0.00004 -0.00047 -0.00042 2.66146
R25 2.65170 0.00016 -0.00002 -0.00017 -0.00020 2.65151
R26 2.04611 0.00009 -0.00021 0.00038 0.00017 2.04629
R27 2.62413 0.00004 0.00028 -0.00005 0.00023 2.62436
R28 2.05228 0.00021 -0.00034 0.00073 0.00040 2.05268
R29 2.65391 0.00028 -0.00011 0.00002 -0.00009 2.65382
R30 2.05067 0.00015 -0.00026 0.00056 0.00030 2.05097
R31 2.63954 0.00019 0.00057 -0.00005 0.00052 2.64006
R32 2.58794 0.00031 -0.00003 0.00031 0.00028 2.58822
R33 2.04631 0.00015 -0.00031 0.00059 0.00028 2.04659
R34 2.69766 0.00003 0.00006 -0.00018 -0.00013 2.69753
R35 2.07118 0.00002 -0.00005 0.00012 0.00006 2.07124
R36 2.07168 0.00003 -0.00006 0.00014 0.00009 2.07177
R37 2.06024 -0.00001 -0.00002 0.00001 -0.00001 2.06023
A1 1.97487 0.00004 0.00019 0.00011 0.00030 1.97516
A2 1.92766 -0.00005 -0.00015 -0.00001 -0.00016 1.92749
A3 1.90092 0.00004 -0.00009 0.00006 -0.00002 1.90089
A4 1.90885 0.00002 -0.00013 0.00007 -0.00006 1.90879
A5 1.88992 -0.00004 0.00008 0.00003 0.00011 1.89003
A6 1.85754 -0.00002 0.00010 -0.00028 -0.00018 1.85736
A7 1.94266 0.00006 -0.00015 0.00020 0.00004 1.94271
A8 1.90036 0.00000 0.00013 -0.00005 0.00008 1.90044
A9 1.91651 -0.00004 0.00007 -0.00013 -0.00006 1.91645
A10 1.91672 -0.00002 0.00000 -0.00004 -0.00004 1.91668
A11 1.91542 0.00000 -0.00008 0.00010 0.00002 1.91544
A12 1.87071 0.00000 0.00005 -0.00009 -0.00005 1.87066
A13 1.94230 -0.00001 0.00005 0.00006 0.00010 1.94240
A14 1.91155 0.00002 -0.00013 0.00011 -0.00002 1.91153
A15 1.93539 0.00000 -0.00001 0.00000 -0.00001 1.93538
A16 1.90093 -0.00001 0.00007 -0.00009 -0.00002 1.90092
A17 1.90716 0.00002 -0.00013 0.00030 0.00017 1.90733
A18 1.86458 -0.00002 0.00016 -0.00039 -0.00023 1.86435
A19 1.92786 0.00004 0.00011 0.00132 0.00142 1.92928
A20 1.94733 0.00004 -0.00019 0.00067 0.00048 1.94781
A21 1.90225 0.00001 0.00004 0.00019 0.00023 1.90249
A22 1.88975 -0.00006 0.00016 -0.00079 -0.00064 1.88911
A23 1.89347 -0.00001 -0.00014 -0.00064 -0.00079 1.89268
A24 1.90228 -0.00002 0.00003 -0.00081 -0.00078 1.90150
A25 2.01856 -0.00006 0.00011 -0.00010 -0.00002 2.01853
A26 2.12626 -0.00002 -0.00006 -0.00009 -0.00017 2.12609
A27 2.13672 0.00008 0.00006 0.00040 0.00044 2.13717
A28 1.82852 -0.00005 0.00022 0.00068 0.00089 1.82941
A29 1.90249 0.00004 -0.00013 0.00024 0.00012 1.90261
A30 1.96719 0.00009 -0.00028 0.00108 0.00080 1.96799
A31 1.85257 -0.00005 0.00024 -0.00179 -0.00155 1.85101
A32 1.94057 0.00006 -0.00003 0.00037 0.00035 1.94092
A33 1.96421 -0.00010 0.00002 -0.00066 -0.00064 1.96357
A34 2.02699 0.00006 -0.00014 0.00025 0.00011 2.02711
A35 1.90641 -0.00008 0.00021 -0.00061 -0.00040 1.90600
A36 1.89530 0.00002 0.00020 -0.00022 -0.00001 1.89528
A37 1.88691 0.00000 0.00002 -0.00007 -0.00005 1.88686
A38 1.99095 0.00006 -0.00014 0.00025 0.00011 1.99106
A39 1.92661 0.00001 -0.00001 0.00008 0.00007 1.92668
A40 1.89041 0.00000 -0.00005 0.00004 -0.00001 1.89040
A41 1.87560 -0.00002 0.00009 -0.00014 -0.00006 1.87554
A42 1.88978 -0.00004 0.00011 -0.00018 -0.00007 1.88972
A43 2.14670 0.00013 -0.00008 0.00029 0.00021 2.14691
A44 2.06805 -0.00018 0.00014 -0.00042 -0.00028 2.06777
A45 2.06817 0.00005 -0.00008 0.00006 -0.00002 2.06816
A46 2.10194 -0.00005 0.00017 -0.00034 -0.00017 2.10178
A47 2.11225 -0.00001 0.00005 -0.00016 -0.00011 2.11214
A48 2.06898 0.00006 -0.00022 0.00050 0.00028 2.06926
A49 2.11034 0.00005 -0.00007 0.00028 0.00021 2.11054
A50 2.08562 0.00009 -0.00026 0.00073 0.00046 2.08609
A51 2.08723 -0.00013 0.00034 -0.00101 -0.00067 2.08655
A52 2.07932 0.00000 0.00002 -0.00002 -0.00001 2.07932
A53 2.12399 -0.00011 0.00029 -0.00093 -0.00064 2.12335
A54 2.07988 0.00011 -0.00030 0.00095 0.00065 2.08052
A55 2.09633 -0.00009 0.00002 -0.00027 -0.00024 2.09609
A56 2.01857 -0.00015 -0.00006 -0.00007 -0.00013 2.01844
A57 2.16828 0.00024 0.00004 0.00034 0.00037 2.16865
A58 2.11025 0.00004 -0.00006 0.00029 0.00023 2.11048
A59 2.08521 -0.00003 -0.00028 0.00035 0.00007 2.08528
A60 2.08758 -0.00001 0.00034 -0.00063 -0.00029 2.08729
A61 2.07264 0.00006 0.00058 -0.00023 0.00035 2.07298
A62 1.94162 0.00008 -0.00001 0.00041 0.00040 1.94203
A63 1.94153 0.00006 -0.00001 0.00031 0.00030 1.94183
A64 1.84605 -0.00005 0.00010 -0.00034 -0.00024 1.84581
A65 1.91331 -0.00005 0.00009 -0.00029 -0.00021 1.91310
A66 1.91037 -0.00002 -0.00010 -0.00003 -0.00013 1.91024
A67 1.90963 -0.00002 -0.00007 -0.00007 -0.00014 1.90949
D1 -1.02352 0.00001 0.00028 -0.00022 0.00005 -1.02346
D2 -3.13888 0.00000 0.00029 -0.00026 0.00003 -3.13885
D3 1.10106 0.00002 0.00012 -0.00005 0.00007 1.10113
D4 3.11323 -0.00001 0.00043 -0.00038 0.00005 3.11328
D5 0.99787 -0.00002 0.00044 -0.00042 0.00002 0.99789
D6 -1.04538 0.00000 0.00027 -0.00021 0.00006 -1.04531
D7 1.07923 0.00002 0.00044 -0.00007 0.00037 1.07960
D8 -1.03613 0.00000 0.00045 -0.00011 0.00034 -1.03579
D9 -3.07938 0.00002 0.00029 0.00010 0.00039 -3.07900
D10 0.99141 -0.00002 -0.00046 -0.00028 -0.00074 0.99067
D11 -0.98536 0.00004 -0.00078 0.00133 0.00055 -0.98481
D12 3.10378 0.00008 -0.00051 0.00122 0.00071 3.10449
D13 -3.13496 -0.00004 -0.00062 -0.00017 -0.00079 -3.13575
D14 1.17146 0.00002 -0.00095 0.00144 0.00049 1.17195
D15 -1.02259 0.00006 -0.00067 0.00133 0.00066 -1.02193
D16 -1.11757 -0.00007 -0.00053 -0.00045 -0.00098 -1.11855
D17 -3.09434 -0.00001 -0.00085 0.00116 0.00031 -3.09403
D18 0.99480 0.00003 -0.00058 0.00105 0.00047 0.99527
D19 0.93949 -0.00003 0.00007 -0.00049 -0.00041 0.93907
D20 -1.16333 -0.00002 0.00004 -0.00049 -0.00044 -1.16377
D21 3.06633 -0.00001 -0.00007 -0.00007 -0.00014 3.06619
D22 3.04525 0.00000 0.00014 -0.00045 -0.00031 3.04494
D23 0.94244 0.00001 0.00011 -0.00045 -0.00034 0.94209
D24 -1.11108 0.00002 0.00000 -0.00004 -0.00004 -1.11112
D25 -1.18573 -0.00002 0.00015 -0.00053 -0.00038 -1.18611
D26 2.99464 -0.00001 0.00011 -0.00053 -0.00041 2.99423
D27 0.94112 0.00000 0.00000 -0.00011 -0.00011 0.94101
D28 -0.90777 -0.00002 -0.00021 0.00137 0.00117 -0.90661
D29 -3.01073 0.00001 -0.00035 0.00104 0.00069 -3.01005
D30 1.17090 0.00000 -0.00030 0.00150 0.00120 1.17210
D31 1.20129 0.00000 -0.00030 0.00149 0.00119 1.20248
D32 -0.90167 0.00002 -0.00044 0.00115 0.00071 -0.90096
D33 -3.00322 0.00001 -0.00038 0.00161 0.00123 -3.00199
D34 -3.05093 -0.00003 -0.00014 0.00113 0.00100 -3.04993
D35 1.12929 -0.00001 -0.00028 0.00080 0.00052 1.12982
D36 -0.97226 -0.00001 -0.00022 0.00126 0.00104 -0.97122
D37 0.98429 0.00003 -0.00021 -0.00246 -0.00267 0.98162
D38 -2.09711 -0.00004 -0.00117 -0.00638 -0.00754 -2.10466
D39 3.12136 0.00007 -0.00027 -0.00132 -0.00160 3.11977
D40 0.03996 0.00000 -0.00123 -0.00524 -0.00647 0.03349
D41 -1.09970 0.00000 -0.00023 -0.00308 -0.00331 -1.10301
D42 2.10208 -0.00006 -0.00119 -0.00700 -0.00819 2.09389
D43 -0.99380 0.00002 0.00054 0.00208 0.00263 -0.99117
D44 1.01805 0.00003 0.00060 0.00189 0.00249 1.02054
D45 -3.12366 -0.00009 0.00077 0.00014 0.00091 -3.12274
D46 2.08721 0.00009 0.00150 0.00600 0.00751 2.09472
D47 -2.18413 0.00010 0.00156 0.00581 0.00738 -2.17675
D48 -0.04265 -0.00003 0.00173 0.00407 0.00580 -0.03685
D49 -1.12501 -0.00004 0.00284 -0.00182 0.00101 -1.12400
D50 3.00824 -0.00004 0.00251 -0.00123 0.00128 3.00951
D51 -3.08597 0.00002 0.00253 -0.00184 0.00069 -3.08528
D52 1.04728 0.00002 0.00220 -0.00124 0.00096 1.04824
D53 1.07076 0.00005 0.00239 -0.00071 0.00168 1.07244
D54 -1.07918 0.00004 0.00205 -0.00011 0.00195 -1.07723
D55 -0.01611 0.00000 -0.00296 -0.00568 -0.00864 -0.02475
D56 3.10062 -0.00007 -0.00362 -0.00898 -0.01260 3.08803
D57 2.03106 0.00005 -0.00289 -0.00386 -0.00675 2.02431
D58 -1.13539 -0.00003 -0.00355 -0.00716 -0.01071 -1.14610
D59 -2.17639 -0.00005 -0.00259 -0.00633 -0.00892 -2.18531
D60 0.94034 -0.00012 -0.00325 -0.00963 -0.01288 0.92746
D61 -2.98519 -0.00002 0.00164 -0.00043 0.00121 -2.98399
D62 -0.88130 0.00001 0.00149 -0.00027 0.00122 -0.88008
D63 1.25100 0.00000 0.00153 -0.00026 0.00127 1.25227
D64 -0.82947 -0.00006 0.00197 -0.00123 0.00074 -0.82873
D65 1.27442 -0.00003 0.00183 -0.00107 0.00076 1.27518
D66 -2.87646 -0.00004 0.00186 -0.00106 0.00080 -2.87566
D67 3.11380 -0.00006 -0.00040 -0.00228 -0.00268 3.11112
D68 -0.02420 -0.00005 -0.00033 -0.00206 -0.00239 -0.02659
D69 -0.00293 0.00002 0.00026 0.00103 0.00129 -0.00165
D70 -3.14093 0.00003 0.00032 0.00125 0.00157 -3.13936
D71 -3.11749 0.00005 0.00027 0.00178 0.00206 -3.11544
D72 0.04201 0.00004 0.00026 0.00117 0.00144 0.04345
D73 0.00038 -0.00002 -0.00035 -0.00136 -0.00172 -0.00134
D74 -3.12330 -0.00003 -0.00036 -0.00197 -0.00234 -3.12564
D75 0.00187 0.00000 -0.00003 0.00013 0.00010 0.00198
D76 -3.13669 0.00000 0.00002 -0.00006 -0.00003 -3.13672
D77 3.13996 -0.00001 -0.00009 -0.00009 -0.00018 3.13978
D78 0.00139 -0.00001 -0.00004 -0.00027 -0.00031 0.00108
D79 0.00179 -0.00002 -0.00011 -0.00096 -0.00108 0.00071
D80 -3.14111 -0.00001 0.00003 -0.00072 -0.00069 3.14138
D81 3.14035 -0.00002 -0.00016 -0.00078 -0.00094 3.13941
D82 -0.00255 -0.00001 -0.00002 -0.00054 -0.00056 -0.00311
D83 -0.00432 0.00002 0.00002 0.00063 0.00065 -0.00368
D84 3.13442 0.00001 0.00008 0.00025 0.00033 3.13475
D85 3.13854 0.00001 -0.00012 0.00040 0.00027 3.13881
D86 -0.00590 0.00000 -0.00006 0.00001 -0.00005 -0.00595
D87 0.00327 0.00000 0.00022 0.00054 0.00076 0.00403
D88 3.12693 0.00001 0.00022 0.00116 0.00138 3.12831
D89 -3.13522 0.00002 0.00015 0.00096 0.00111 -3.13411
D90 -0.01156 0.00003 0.00015 0.00158 0.00174 -0.00983
D91 -3.13627 0.00000 0.00007 -0.00006 0.00001 -3.13626
D92 0.00234 -0.00001 0.00014 -0.00046 -0.00032 0.00202
D93 1.06441 0.00002 0.00012 -0.00004 0.00008 1.06449
D94 -1.07415 -0.00002 0.00002 -0.00017 -0.00015 -1.07431
D95 3.13719 0.00000 0.00005 -0.00005 0.00000 3.13719
RMS Force 0.000067 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.306449 -0.760222 -0.849210
2 6 0 2.529736 -0.882362 0.069403
3 6 0 2.470511 0.135666 1.214547
4 6 0 1.138182 0.029689 1.991523
5 6 0 -0.039498 0.095168 1.039281
6 6 0 -0.045832 -0.969163 -0.101201
7 8 0 -0.892618 0.965001 1.128892
8 7 0 -0.026814 -2.291129 0.571272
9 6 0 0.045197 -3.463094 -0.308576
10 6 0 -1.270301 -0.792867 -1.021943
11 6 0 -1.164026 -0.450922 -2.373813
12 6 0 -2.313252 -0.340158 -3.171150
13 6 0 -3.575968 -0.564115 -2.638213
14 6 0 -3.694720 -0.904927 -1.281038
15 6 0 -2.552403 -1.019602 -0.484961
16 1 0 1.377311 -1.472983 -1.676859
17 1 0 1.299251 0.239021 -1.300502
18 1 0 3.437099 -0.721307 -0.524575
19 1 0 2.586724 -1.896744 0.478616
20 1 0 2.565667 1.151388 0.807925
21 1 0 3.306233 -0.007667 1.908251
22 1 0 1.032913 0.836369 2.721868
23 1 0 1.106645 -0.931355 2.516076
24 1 0 -0.850205 -2.378385 1.160385
25 1 0 -0.111105 -4.356605 0.302023
26 1 0 -0.700108 -3.463027 -1.118580
27 1 0 1.039636 -3.542148 -0.757493
28 1 0 -0.198493 -0.269684 -2.829290
29 1 0 -2.213440 -0.078169 -4.220577
30 1 0 -4.472758 -0.481524 -3.243918
31 8 0 -4.972484 -1.101541 -0.828777
32 1 0 -2.654251 -1.270718 0.563600
33 6 0 -5.170828 -1.444304 0.542665
34 1 0 -4.796425 -0.657321 1.207355
35 1 0 -4.685100 -2.395831 0.788849
36 1 0 -6.248972 -1.544397 0.669886
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534666 0.000000
3 C 2.533130 1.533376 0.000000
4 C 2.953310 2.542205 1.545971 0.000000
5 C 2.471773 2.914995 2.516447 1.515910 0.000000
6 C 1.559435 2.582671 3.046936 2.603669 1.559981
7 O 3.424204 4.030853 3.464934 2.396474 1.221660
8 N 2.477708 2.961831 3.541153 2.959818 2.431790
9 C 3.031264 3.602219 4.599252 4.322569 3.805932
10 C 2.582739 3.954659 4.456201 3.944410 2.559712
11 C 2.919473 4.449643 5.141037 4.958559 3.634830
12 C 4.320890 5.852325 6.507314 6.221124 4.804914
13 C 5.203555 6.686710 7.203705 6.634024 5.144438
14 C 5.021862 6.369305 6.732076 5.911015 4.443503
15 C 3.884674 5.114127 5.427028 4.566662 3.143361
16 H 1.094556 2.174017 3.484690 3.971427 3.441491
17 H 1.096450 2.155976 2.776329 3.302605 2.699543
18 H 2.155591 1.096383 2.166388 3.489953 3.898590
19 H 2.166544 1.095296 2.164668 2.845753 3.343516
20 H 2.825947 2.163988 1.098221 2.167217 2.820641
21 H 3.488419 2.179312 1.095537 2.169972 3.458266
22 H 3.921291 3.497155 2.197656 1.093260 2.128508
23 H 3.375553 2.830865 2.166251 1.095334 2.132678
24 H 3.362749 3.853872 4.165398 3.231608 2.605835
25 H 4.033456 4.370184 5.260982 4.863610 4.512976
26 H 3.376979 4.301514 5.333563 5.025049 4.213493
27 H 2.796197 3.158895 4.411650 4.508306 4.197975
28 H 2.534994 4.027534 4.862150 5.011643 3.888989
29 H 4.921477 6.445803 7.178140 7.059405 5.694048
30 H 6.261912 7.757171 8.274528 7.691153 6.191298
31 O 6.288236 7.558973 7.816906 6.824515 5.408891
32 H 4.236010 5.221951 5.353955 4.255886 2.988118
33 C 6.660361 7.735531 7.831845 6.638934 5.380255
34 H 6.440894 7.417426 7.310078 6.025484 4.819008
35 H 6.423170 7.406892 7.602136 6.421852 5.277254
36 H 7.746416 8.824091 8.896553 7.667758 6.432899
6 7 8 9 10
6 C 0.000000
7 O 2.443597 0.000000
8 N 1.483299 3.415104 0.000000
9 C 2.504193 4.749088 1.467249 0.000000
10 C 1.542132 2.803361 2.515827 3.060971 0.000000
11 C 2.585284 3.787801 3.654194 3.847155 1.398489
12 C 3.868000 4.712961 4.799980 4.848643 2.431416
13 C 4.366046 4.871308 5.087226 5.190773 2.825023
14 C 3.835430 4.142000 4.336605 4.634316 2.440798
15 C 2.536280 3.049271 3.018445 3.570615 1.408384
16 H 2.182170 4.355293 2.773990 2.758128 2.810928
17 H 2.169627 3.351611 3.415208 4.032645 2.782981
18 H 3.517312 4.931941 3.957766 4.366813 4.734143
19 H 2.850780 4.551732 2.644751 3.087472 4.283324
20 H 3.484706 3.478146 4.316004 5.375201 4.673670
21 H 4.024763 4.379936 4.255692 5.242963 5.490650
22 H 3.520421 2.502357 3.940727 5.352061 4.687785
23 H 2.860031 3.085044 2.629825 3.938913 4.264579
24 H 2.055364 3.343803 1.016189 2.033761 2.730001
25 H 3.411980 5.441871 2.084656 1.093445 3.974525
26 H 2.771731 4.969468 2.163855 1.100721 2.732071
27 H 2.868660 5.254184 2.113760 1.093931 3.600596
28 H 2.820469 4.203981 3.959739 4.075690 2.165408
29 H 4.739373 5.607994 5.713173 5.644724 3.410508
30 H 5.450884 5.833636 6.131620 6.157752 3.910223
31 O 4.981846 4.974772 5.275880 5.569979 3.720047
32 H 2.708643 2.901955 2.818638 3.585278 2.158149
33 C 5.187091 4.944845 5.213331 5.657477 4.252821
34 H 4.937378 4.228214 5.081646 5.797561 4.173931
35 H 4.934611 5.078754 4.664540 4.971831 4.184414
36 H 6.277294 5.932814 6.267582 6.652470 5.311709
11 12 13 14 15
11 C 0.000000
12 C 1.403117 0.000000
13 C 2.429030 1.388751 0.000000
14 C 2.793687 2.408306 1.404342 0.000000
15 C 2.412209 2.781088 2.427272 1.397060 0.000000
16 H 2.826436 4.139619 5.126910 5.119067 4.131443
17 H 2.774121 4.109130 5.118814 5.123352 4.133338
18 H 4.966199 6.341622 7.326342 7.174175 5.997056
19 H 4.928983 6.305039 7.033442 6.598229 5.301744
20 H 5.157660 6.470054 7.248345 6.912643 5.707836
21 H 6.206107 7.582182 8.267083 7.745320 6.408985
22 H 5.696457 6.878132 7.206498 6.434740 5.155858
23 H 5.412742 6.662563 6.973409 6.121428 4.733143
24 H 4.037840 5.005704 5.015049 4.027766 2.729640
25 H 4.850062 5.748411 5.918889 5.221347 4.208904
26 H 3.295998 4.070330 4.357011 3.941823 3.130942
27 H 4.126050 5.226886 5.805996 5.444553 4.397756
28 H 1.082848 2.143371 3.395664 3.876108 3.405752
29 H 2.156561 1.086231 2.143945 3.393907 3.867302
30 H 3.421364 2.165352 1.085326 2.153488 3.404282
31 O 4.161105 3.624628 2.348008 1.369627 2.445754
32 H 3.394294 3.864011 3.405944 2.149202 1.083010
33 C 5.054416 4.814281 3.665556 2.407430 2.844739
34 H 5.105065 5.043614 4.035666 2.732611 2.833869
35 H 5.116939 5.053024 4.041053 2.736436 2.839894
36 H 6.026315 5.629710 4.364564 3.277077 3.908158
16 17 18 19 20
16 H 0.000000
17 H 1.754621 0.000000
18 H 2.476995 2.468742 0.000000
19 H 2.507654 3.063387 1.763854 0.000000
20 H 3.804427 2.623297 2.458035 3.065941 0.000000
21 H 4.326766 3.792747 2.538711 2.475916 1.761410
22 H 4.980012 4.075197 4.329649 3.862178 2.472196
23 H 4.236428 3.996642 3.836756 2.697008 3.063388
24 H 3.719077 4.186519 4.895505 3.536844 4.924602
25 H 3.800872 5.067244 5.146689 3.655185 6.144838
26 H 2.930464 4.211376 4.998635 3.975870 5.972398
27 H 2.289258 3.828772 3.709343 2.574646 5.177701
28 H 2.293291 2.199820 4.328187 4.620282 4.784282
29 H 4.616221 4.578913 6.782526 6.959254 7.045389
30 H 6.136935 6.132874 8.367686 8.105332 8.283916
31 O 6.416939 6.430730 8.423669 7.712539 8.036056
32 H 4.616715 4.624323 6.212127 5.278916 5.759673
33 C 6.914133 6.934896 8.703915 7.770999 8.164640
34 H 6.862872 6.652071 8.413953 7.521843 7.591533
35 H 6.609402 6.864423 8.396382 7.295531 8.071974
36 H 7.979505 8.002417 9.794089 8.844787 9.218686
21 22 23 24 25
21 H 0.000000
22 H 2.557803 0.000000
23 H 2.461877 1.781189 0.000000
24 H 4.843097 4.039679 2.785867 0.000000
25 H 5.759464 5.842209 4.256440 2.279563 0.000000
26 H 6.095243 6.019735 4.783769 2.528371 1.778629
27 H 4.973551 5.592622 4.187719 2.933275 1.763553
28 H 5.898818 5.792674 5.542033 4.559480 5.149338
29 H 8.248291 7.718338 7.558663 6.008674 6.571053
30 H 9.342489 8.224346 8.031788 6.009897 6.827443
31 O 8.787778 7.240674 6.940664 4.751871 5.958788
32 H 6.239452 4.763729 4.251079 2.199468 4.007332
33 C 8.705706 6.959655 6.600314 4.463393 5.842962
34 H 8.158822 6.205324 6.052610 4.305453 6.037927
35 H 8.415331 6.846850 6.218707 3.852891 5.000307
36 H 9.756897 7.931237 7.608505 5.484780 6.761454
26 27 28 29 30
26 H 0.000000
27 H 1.778582 0.000000
28 H 3.657265 4.066242 0.000000
29 H 4.834235 5.880018 2.456088 0.000000
30 H 5.257310 6.777626 4.299551 2.494209 0.000000
31 O 4.890174 6.489008 5.242616 4.490426 2.543040
32 H 3.384468 4.533154 4.306334 4.950236 4.292667
33 C 5.179027 6.682906 6.121595 5.770697 3.968937
34 H 5.482862 6.800182 6.130721 6.039013 4.466486
35 H 4.545037 6.039688 6.143376 6.047728 4.469102
36 H 6.137560 7.691049 7.104746 6.507839 4.427470
31 32 33 34 35
31 O 0.000000
32 H 2.709527 0.000000
33 C 1.427473 2.522644 0.000000
34 H 2.091449 2.319394 1.096053 0.000000
35 H 2.091528 2.332588 1.096331 1.791636 0.000000
36 H 2.017804 3.606691 1.090228 1.784844 1.784597
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058791 1.234287 -0.077502
2 6 0 -3.497133 0.768047 0.185164
3 6 0 -3.867113 -0.425437 -0.703630
4 6 0 -2.840918 -1.572602 -0.558849
5 6 0 -1.431493 -1.054880 -0.767339
6 6 0 -0.997779 0.117632 0.165746
7 8 0 -0.709122 -1.491318 -1.650603
8 7 0 -1.138306 -0.388510 1.552919
9 6 0 -0.853223 0.572972 2.623947
10 6 0 0.438746 0.580495 -0.150994
11 6 0 0.738375 1.858183 -0.634220
12 6 0 2.069353 2.234612 -0.869882
13 6 0 3.113814 1.350765 -0.632090
14 6 0 2.824270 0.063997 -0.149836
15 6 0 1.500494 -0.313080 0.089342
16 1 0 -1.819503 2.103671 0.542954
17 1 0 -1.977213 1.565357 -1.119587
18 1 0 -4.181633 1.602252 -0.008794
19 1 0 -3.611710 0.493920 1.239393
20 1 0 -3.897585 -0.105475 -1.753765
21 1 0 -4.866467 -0.800814 -0.457488
22 1 0 -3.023405 -2.369812 -1.284364
23 1 0 -2.911266 -1.988651 0.451947
24 1 0 -0.536752 -1.198236 1.675868
25 1 0 -0.836784 0.029795 3.572794
26 1 0 0.106392 1.100100 2.510540
27 1 0 -1.649645 1.320226 2.687264
28 1 0 -0.045922 2.578349 -0.831191
29 1 0 2.285776 3.232282 -1.240982
30 1 0 4.147527 1.629304 -0.810376
31 8 0 3.906417 -0.751049 0.051504
32 1 0 1.285548 -1.311586 0.449476
33 6 0 3.687947 -2.076420 0.534559
34 1 0 3.072858 -2.657255 -0.162312
35 1 0 3.214005 -2.066138 1.523101
36 1 0 4.676266 -2.530205 0.611387
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999983 -0.005770 -0.000608 0.000198 Ang= -0.67 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 17294403.
NFock= 11 Conv=0.36D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000015072 -0.000087984 0.000100326
2 6 -0.000080618 0.000088372 0.000053909
3 6 -0.000037757 -0.000116867 -0.000028994
4 6 0.000184262 0.000011268 -0.000002202
5 6 -0.000207801 0.000120976 0.000096049
6 6 0.000013249 0.000119733 -0.000146651
7 8 0.000051063 -0.000132441 -0.000038470
8 7 0.000037884 -0.000203363 0.000083700
9 6 -0.000026706 0.000104572 0.000066770
10 6 0.000140336 -0.000098188 -0.000169393
11 6 0.000128569 0.000010892 0.000126601
12 6 -0.000102945 0.000021110 0.000011320
13 6 -0.000006788 0.000032822 -0.000211195
14 6 0.000155369 -0.000030626 0.000350352
15 6 -0.000097763 0.000066945 -0.000021961
16 1 -0.000010651 0.000025894 -0.000056965
17 1 -0.000020337 0.000016726 -0.000028081
18 1 0.000018450 -0.000018786 -0.000010921
19 1 0.000010885 -0.000017751 -0.000024521
20 1 0.000022889 0.000021796 0.000008806
21 1 0.000019265 0.000030938 -0.000000081
22 1 -0.000020203 0.000003558 0.000014416
23 1 -0.000037588 0.000007804 -0.000015970
24 1 -0.000001219 0.000009721 -0.000021773
25 1 0.000045989 -0.000023939 0.000004240
26 1 0.000003571 -0.000023213 -0.000019825
27 1 -0.000020837 0.000005835 -0.000025285
28 1 0.000046181 0.000011126 0.000015959
29 1 -0.000039230 0.000021988 -0.000070674
30 1 -0.000000819 0.000012103 -0.000054009
31 8 -0.000184164 -0.000001034 -0.000084348
32 1 -0.000030376 0.000018848 0.000059202
33 6 0.000024655 -0.000001487 0.000018230
34 1 0.000003781 -0.000004942 0.000010389
35 1 0.000000985 -0.000002952 0.000011172
36 1 0.000003345 0.000000545 -0.000000121
-------------------------------------------------------------------
Berny optimization.
8 9
DE= -3.38D-07 DEPred=-4.19D-06 R= 8.06D-02
ITU= -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00184 0.00387 0.00438 0.00473 0.00525
Eigenvalues --- 0.00576 0.01457 0.01546 0.01621 0.01706
Eigenvalues --- 0.01761 0.01921 0.01953 0.01978 0.02015
Eigenvalues --- 0.02213 0.02260 0.02360 0.02388 0.02456
Eigenvalues --- 0.03632 0.03913 0.04336 0.04688 0.04784
Eigenvalues --- 0.05023 0.05532 0.06045 0.06533 0.06877
Eigenvalues --- 0.07115 0.07518 0.08023 0.08056 0.08392
Eigenvalues --- 0.08591 0.08742 0.09282 0.10236 0.10405
Eigenvalues --- 0.10803 0.11569 0.12095 0.13403 0.13758
Eigenvalues --- 0.15858 0.15982 0.16000 0.16000 0.16001
Eigenvalues --- 0.16005 0.16021 0.16118 0.16309 0.16434
Eigenvalues --- 0.17282 0.20496 0.21829 0.22736 0.23477
Eigenvalues --- 0.23635 0.23886 0.25419 0.25554 0.26483
Eigenvalues --- 0.26562 0.26607 0.27138 0.28176 0.29211
Eigenvalues --- 0.30319 0.30553 0.32142 0.33154 0.34332
Eigenvalues --- 0.34404 0.34480 0.34506 0.34544 0.34580
Eigenvalues --- 0.34590 0.34596 0.34609 0.34640 0.34712
Eigenvalues --- 0.34725 0.34739 0.34780 0.34848 0.35134
Eigenvalues --- 0.36554 0.39648 0.39725 0.40002 0.41621
Eigenvalues --- 0.43910 0.45650 0.50089 0.52847 0.53628
Eigenvalues --- 0.54555 0.89971
DidBck=T Rises=F RFO-DIIS coefs: 0.79533 0.24513 -0.06615 0.01109
0.01460
R1 2.90010 -0.00003 0.00001 -0.00024 -0.00023 2.89986
R2 2.94690 -0.00006 0.00000 -0.00013 -0.00014 2.94677
R3 2.06841 0.00003 0.00001 0.00004 0.00005 2.06846
R4 2.07199 0.00003 -0.00001 0.00008 0.00007 2.07206
R5 2.89766 -0.00003 0.00006 -0.00037 -0.00031 2.89735
R6 2.07186 0.00002 -0.00001 0.00008 0.00007 2.07193
R7 2.06981 0.00001 0.00001 0.00000 0.00001 2.06982
R8 2.92146 -0.00001 0.00009 -0.00028 -0.00020 2.92127
R9 2.07534 0.00002 -0.00001 0.00008 0.00007 2.07541
R10 2.07027 0.00001 0.00000 0.00003 0.00003 2.07030
R11 2.86465 0.00008 -0.00005 0.00042 0.00037 2.86502
R12 2.06596 0.00002 -0.00001 0.00007 0.00007 2.06603
R13 2.06988 -0.00002 -0.00004 0.00006 0.00002 2.06990
R14 2.94794 0.00003 -0.00006 0.00034 0.00029 2.94822
R15 2.30860 -0.00013 0.00002 -0.00019 -0.00017 2.30843
R16 2.80303 0.00016 -0.00002 0.00043 0.00042 2.80344
R17 2.91421 -0.00002 -0.00002 0.00003 0.00001 2.91421
R18 2.77270 -0.00007 0.00001 -0.00020 -0.00019 2.77250
R19 1.92032 -0.00001 0.00000 -0.00002 -0.00002 1.92030
R20 2.06631 0.00002 0.00000 0.00003 0.00004 2.06635
R21 2.08006 0.00001 0.00000 0.00005 0.00005 2.08011
R22 2.06723 -0.00001 -0.00001 0.00001 0.00000 2.06723
R23 2.64276 -0.00005 -0.00005 -0.00015 -0.00019 2.64257
R24 2.66146 0.00015 0.00005 0.00012 0.00016 2.66162
R25 2.65151 0.00016 0.00001 0.00023 0.00024 2.65175
R26 2.04629 0.00004 -0.00003 0.00021 0.00018 2.04647
R27 2.62436 -0.00001 -0.00004 -0.00007 -0.00011 2.62425
R28 2.05268 0.00007 -0.00005 0.00036 0.00031 2.05299
R29 2.65382 0.00025 0.00000 0.00042 0.00042 2.65424
R30 2.05097 0.00003 -0.00004 0.00026 0.00022 2.05118
R31 2.64006 -0.00002 -0.00017 0.00022 0.00005 2.64011
R32 2.58822 0.00013 -0.00006 0.00040 0.00034 2.58856
R33 2.04659 0.00006 -0.00003 0.00025 0.00023 2.04682
R34 2.69753 0.00004 -0.00001 0.00011 0.00011 2.69764
R35 2.07124 0.00000 -0.00001 0.00004 0.00003 2.07127
R36 2.07177 0.00001 -0.00001 0.00006 0.00005 2.07181
R37 2.06023 0.00000 0.00001 -0.00001 -0.00001 2.06022
A1 1.97516 -0.00001 -0.00011 0.00039 0.00028 1.97544
A2 1.92749 0.00002 0.00009 0.00003 0.00012 1.92762
A3 1.90089 0.00002 -0.00002 0.00007 0.00006 1.90095
A4 1.90879 0.00001 0.00002 0.00006 0.00008 1.90886
A5 1.89003 -0.00002 -0.00002 -0.00018 -0.00020 1.88983
A6 1.85736 -0.00002 0.00004 -0.00042 -0.00038 1.85697
A7 1.94271 0.00003 0.00002 -0.00004 -0.00001 1.94269
A8 1.90044 -0.00001 -0.00004 0.00007 0.00003 1.90047
A9 1.91645 -0.00002 0.00001 -0.00008 -0.00007 1.91638
A10 1.91668 0.00000 0.00000 0.00005 0.00005 1.91673
A11 1.91544 0.00001 0.00001 0.00017 0.00017 1.91561
A12 1.87066 -0.00001 0.00000 -0.00017 -0.00017 1.87049
A13 1.94240 0.00000 -0.00003 0.00007 0.00004 1.94244
A14 1.91153 0.00001 0.00002 0.00001 0.00003 1.91156
A15 1.93538 0.00001 0.00001 0.00010 0.00010 1.93549
A16 1.90092 0.00000 0.00000 0.00001 0.00000 1.90092
A17 1.90733 0.00001 -0.00002 0.00015 0.00013 1.90746
A18 1.86435 -0.00002 0.00003 -0.00034 -0.00032 1.86404
A19 1.92928 0.00001 -0.00028 0.00100 0.00072 1.93000
A20 1.94781 0.00002 -0.00004 0.00035 0.00031 1.94812
A21 1.90249 0.00001 -0.00005 0.00015 0.00010 1.90259
A22 1.88911 -0.00001 0.00012 -0.00046 -0.00034 1.88877
A23 1.89268 -0.00003 0.00015 -0.00069 -0.00054 1.89214
A24 1.90150 0.00000 0.00013 -0.00041 -0.00028 1.90121
A25 2.01853 -0.00005 -0.00001 0.00006 0.00006 2.01859
A26 2.12609 0.00009 0.00006 0.00004 0.00010 2.12619
A27 2.13717 -0.00004 -0.00007 -0.00003 -0.00010 2.13707
A28 1.82941 0.00004 -0.00022 0.00079 0.00057 1.82998
A29 1.90261 -0.00003 -0.00001 -0.00002 -0.00003 1.90258
A30 1.96799 -0.00006 -0.00010 -0.00013 -0.00023 1.96776
A31 1.85101 -0.00003 0.00025 -0.00083 -0.00058 1.85043
A32 1.94092 -0.00003 -0.00007 -0.00008 -0.00016 1.94076
A33 1.96357 0.00011 0.00015 0.00025 0.00041 1.96398
A34 2.02711 0.00000 0.00002 0.00007 0.00009 2.02720
A35 1.90600 0.00001 0.00008 -0.00001 0.00007 1.90607
A36 1.89528 0.00000 -0.00004 0.00026 0.00022 1.89550
A37 1.88686 0.00001 0.00002 0.00005 0.00006 1.88692
A38 1.99106 0.00004 -0.00003 0.00034 0.00030 1.99136
A39 1.92668 0.00000 0.00000 -0.00008 -0.00007 1.92661
A40 1.89040 0.00000 0.00000 0.00010 0.00010 1.89050
A41 1.87554 -0.00002 0.00000 -0.00018 -0.00017 1.87537
A42 1.88972 -0.00003 0.00001 -0.00025 -0.00024 1.88948
A43 2.14691 -0.00010 -0.00002 -0.00015 -0.00017 2.14674
A44 2.06777 0.00006 0.00004 0.00004 0.00008 2.06785
A45 2.06816 0.00004 0.00001 0.00012 0.00013 2.06829
A46 2.10178 -0.00002 0.00001 -0.00015 -0.00014 2.10164
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Input orientation:
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7 8 0 -0.702975 -1.504005 -1.637278
8 7 0 -1.140977 -0.379186 1.555898
9 6 0 -0.861090 0.589488 2.621662
10 6 0 0.438724 0.580755 -0.151468
11 6 0 0.738213 1.856775 -0.638874
12 6 0 2.069326 2.232348 -0.875898
13 6 0 3.113790 1.349294 -0.635533
14 6 0 2.824249 0.063660 -0.149623
15 6 0 1.500410 -0.312508 0.090788
16 1 0 -1.821649 2.106506 0.529181
17 1 0 -1.975297 1.558049 -1.130212
18 1 0 -4.182220 1.600640 -0.024412
19 1 0 -3.614543 0.499910 1.231391
20 1 0 -3.893420 -0.116942 -1.758900
21 1 0 -4.865150 -0.805004 -0.461093
22 1 0 -3.019269 -2.378236 -1.274412
23 1 0 -2.911812 -1.987214 0.459855
24 1 0 -0.538138 -1.186914 1.685440
25 1 0 -0.849264 0.052824 3.574299
26 1 0 0.098875 1.116278 2.509423
27 1 0 -1.657934 1.336992 2.676108
28 1 0 -0.046330 2.576191 -0.838117
29 1 0 2.286195 3.228884 -1.250254
30 1 0 4.147456 1.627715 -0.814967
31 8 0 3.906833 -0.750630 0.053631
32 1 0 1.285391 -1.310261 0.453313
33 6 0 3.688813 -2.074761 0.540439
34 1 0 3.073628 -2.657843 -0.154495
35 1 0 3.215287 -2.062055 1.529180
36 1 0 4.677303 -2.528022 0.618110
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 0.002443 0.000389 -0.000193 Ang= 0.28 deg.
Inv3: Mode=1 IEnd= 17265603.
NFock= 11 Conv=0.15D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000028613 -0.000028010 0.000031525
2 6 -0.000027319 0.000024068 0.000009210
3 6 -0.000026692 -0.000023836 0.000014371
4 6 0.000081642 0.000024215 0.000007018
5 6 -0.000069855 0.000016284 0.000047767
6 6 0.000017078 0.000047641 -0.000108011
7 8 0.000036410 -0.000028317 0.000018194
8 7 0.000047291 -0.000102082 0.000033932
9 6 -0.000018664 0.000056391 0.000030074
10 6 0.000117451 -0.000014611 -0.000025942
11 6 0.000096968 0.000001378 0.000000442
12 6 -0.000028463 0.000038278 -0.000097874
13 6 -0.000046061 0.000026918 -0.000102723
14 6 0.000094292 -0.000029508 0.000159728
15 6 -0.000193936 -0.000048099 0.000040081
16 1 0.000003412 0.000024276 -0.000016810
17 1 -0.000011230 0.000009809 -0.000004206
18 1 -0.000000328 -0.000014282 -0.000003396
19 1 0.000015562 -0.000015173 -0.000001257
20 1 0.000010272 0.000002307 0.000000668
21 1 0.000002417 0.000010979 0.000005227
22 1 0.000006137 -0.000003133 -0.000000595
23 1 -0.000028195 -0.000000611 -0.000016683
24 1 -0.000039011 0.000023298 -0.000025123
25 1 0.000022681 -0.000010523 0.000002086
26 1 -0.000012383 -0.000002150 -0.000010146
27 1 -0.000027582 -0.000001301 -0.000010369
28 1 -0.000042167 -0.000002459 0.000010915
29 1 -0.000000586 -0.000006895 0.000038829
30 1 0.000040476 -0.000004002 0.000029097
31 8 -0.000021339 0.000007292 -0.000028428
32 1 -0.000006652 0.000020024 -0.000024585
33 6 0.000024114 -0.000006563 0.000027144
34 1 0.000008207 0.000000185 -0.000018173
35 1 0.000006960 0.000008695 -0.000017122
36 1 -0.000002295 -0.000000483 0.000005136
-------------------------------------------------------------------
Berny optimization.
8 9 10
DE= -2.47D-06 DEPred=-1.47D-06 R= 1.68D+00
ITU= 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00203 0.00363 0.00433 0.00443 0.00476
Eigenvalues --- 0.00569 0.01458 0.01540 0.01638 0.01667
Eigenvalues --- 0.01761 0.01921 0.01946 0.01977 0.02012
Eigenvalues --- 0.02213 0.02324 0.02381 0.02413 0.02474
Eigenvalues --- 0.03650 0.03905 0.04315 0.04686 0.04789
Eigenvalues --- 0.05019 0.05457 0.06076 0.06461 0.06877
Eigenvalues --- 0.07129 0.07500 0.08027 0.08058 0.08406
Eigenvalues --- 0.08557 0.08805 0.09302 0.10315 0.10425
Eigenvalues --- 0.10804 0.11568 0.12096 0.13367 0.14185
Eigenvalues --- 0.15907 0.15958 0.16000 0.16000 0.16001
Eigenvalues --- 0.16008 0.16035 0.16130 0.16421 0.16767
Eigenvalues --- 0.17507 0.20639 0.21528 0.22257 0.23466
Eigenvalues --- 0.23627 0.23776 0.25451 0.25739 0.26490
Eigenvalues --- 0.26509 0.27116 0.27300 0.28367 0.29371
Eigenvalues --- 0.30267 0.30473 0.32358 0.32778 0.34298
Eigenvalues --- 0.34384 0.34486 0.34533 0.34563 0.34584
Eigenvalues --- 0.34589 0.34599 0.34610 0.34674 0.34725
Eigenvalues --- 0.34735 0.34743 0.34804 0.34857 0.35521
Eigenvalues --- 0.38271 0.39702 0.39890 0.40109 0.42558
Eigenvalues --- 0.44061 0.45577 0.48917 0.52857 0.53543
Eigenvalues --- 0.55467 0.89661
DidBck=F Rises=F RFO-DIIS coefs: 1.13319 -0.03682 -0.07899 -0.07764
0.06026
R1 2.89986 0.00000 -0.00011 -0.00002 -0.00013 2.89973
R2 2.94677 -0.00004 0.00001 -0.00024 -0.00023 2.94654
R3 2.06846 0.00000 0.00000 0.00000 0.00001 2.06847
R4 2.07206 0.00001 0.00001 0.00006 0.00007 2.07213
R5 2.89735 0.00000 -0.00013 -0.00004 -0.00017 2.89717
R6 2.07193 0.00000 0.00002 0.00001 0.00003 2.07196
R7 2.06982 0.00001 0.00001 0.00002 0.00004 2.06985
R8 2.92127 -0.00003 -0.00001 -0.00021 -0.00022 2.92104
R9 2.07541 0.00001 0.00003 0.00002 0.00005 2.07546
R10 2.07030 0.00000 0.00001 0.00001 0.00002 2.07032
R11 2.86502 0.00002 0.00012 0.00017 0.00029 2.86531
R12 2.06603 0.00000 0.00003 0.00000 0.00003 2.06605
R13 2.06990 -0.00001 -0.00002 0.00002 0.00000 2.06990
R14 2.94822 0.00006 0.00011 0.00026 0.00037 2.94859
R15 2.30843 -0.00004 -0.00008 -0.00004 -0.00013 2.30830
R16 2.80344 0.00005 0.00008 0.00027 0.00035 2.80379
R17 2.91421 -0.00004 0.00004 -0.00017 -0.00013 2.91408
R18 2.77250 -0.00005 -0.00010 -0.00013 -0.00023 2.77228
R19 1.92030 0.00002 -0.00001 0.00005 0.00004 1.92034
R20 2.06635 0.00001 0.00001 0.00003 0.00004 2.06639
R21 2.08011 0.00001 0.00003 0.00003 0.00006 2.08016
R22 2.06723 -0.00002 -0.00001 -0.00004 -0.00006 2.06717
R23 2.64257 0.00003 -0.00008 0.00011 0.00002 2.64259
R24 2.66162 0.00010 0.00018 0.00003 0.00021 2.66183
R25 2.65175 0.00006 0.00021 -0.00003 0.00018 2.65193
R26 2.04647 -0.00004 0.00005 -0.00008 -0.00003 2.04644
R27 2.62425 0.00002 -0.00013 0.00016 0.00002 2.62427
R28 2.05299 -0.00004 0.00012 -0.00007 0.00005 2.05304
R29 2.65424 0.00010 0.00026 0.00006 0.00032 2.65456
R30 2.05118 -0.00005 0.00009 -0.00011 -0.00002 2.05116
R31 2.64011 -0.00012 -0.00013 -0.00012 -0.00025 2.63986
R32 2.58856 -0.00003 0.00011 0.00002 0.00014 2.58869
R33 2.04682 -0.00003 0.00010 -0.00008 0.00002 2.04684
R34 2.69764 -0.00001 0.00007 -0.00004 0.00003 2.69767
R35 2.07127 -0.00001 0.00001 -0.00002 -0.00001 2.07127
R36 2.07181 -0.00001 0.00001 -0.00001 0.00000 2.07181
R37 2.06022 0.00000 -0.00001 0.00002 0.00001 2.06023
A1 1.97544 0.00000 0.00004 0.00013 0.00018 1.97562
A2 1.92762 0.00000 0.00010 0.00002 0.00012 1.92774
A3 1.90095 0.00001 -0.00001 0.00004 0.00003 1.90098
A4 1.90886 0.00001 0.00008 0.00013 0.00022 1.90908
A5 1.88983 -0.00001 -0.00008 -0.00019 -0.00027 1.88956
A6 1.85697 -0.00001 -0.00016 -0.00016 -0.00032 1.85666
A7 1.94269 0.00002 -0.00003 -0.00002 -0.00005 1.94264
A8 1.90047 -0.00001 0.00000 -0.00003 -0.00003 1.90044
A9 1.91638 0.00000 0.00001 0.00004 0.00005 1.91643
A10 1.91673 0.00000 0.00001 0.00006 0.00007 1.91681
A11 1.91561 0.00000 0.00008 0.00006 0.00014 1.91575
A12 1.87049 0.00000 -0.00009 -0.00011 -0.00020 1.87030
A13 1.94244 0.00000 0.00001 -0.00001 0.00000 1.94244
A14 1.91156 0.00000 0.00001 -0.00003 -0.00002 1.91154
A15 1.93549 0.00001 0.00007 0.00008 0.00015 1.93563
A16 1.90092 0.00000 -0.00002 0.00006 0.00004 1.90096
A17 1.90746 0.00000 0.00007 -0.00002 0.00005 1.90750
A18 1.86404 -0.00001 -0.00014 -0.00009 -0.00023 1.86380
A19 1.93000 0.00000 0.00018 0.00034 0.00052 1.93053
A20 1.94812 -0.00001 0.00010 0.00006 0.00016 1.94828
A21 1.90259 0.00002 0.00000 0.00014 0.00014 1.90272
A22 1.88877 0.00001 -0.00007 -0.00007 -0.00014 1.88863
A23 1.89214 -0.00002 -0.00018 -0.00040 -0.00058 1.89156
A24 1.90121 0.00000 -0.00004 -0.00010 -0.00014 1.90108
A25 2.01859 0.00000 -0.00007 0.00012 0.00005 2.01864
A26 2.12619 -0.00002 0.00009 -0.00017 -0.00008 2.12611
A27 2.13707 0.00002 -0.00002 0.00011 0.00009 2.13716
A28 1.82998 -0.00001 0.00003 0.00028 0.00031 1.83029
A29 1.90258 0.00004 0.00012 0.00015 0.00027 1.90285
A30 1.96776 -0.00002 0.00016 -0.00035 -0.00019 1.96757
A31 1.85043 -0.00002 -0.00030 -0.00023 -0.00053 1.84990
A32 1.94076 0.00004 -0.00002 0.00033 0.00031 1.94107
A33 1.96398 -0.00002 0.00000 -0.00015 -0.00016 1.96382
A34 2.02720 0.00000 0.00007 -0.00021 -0.00014 2.02706
A35 1.90607 -0.00002 -0.00012 -0.00038 -0.00051 1.90557
A36 1.89550 -0.00001 -0.00004 -0.00029 -0.00032 1.89518
A37 1.88692 0.00000 0.00000 0.00006 0.00006 1.88698
A38 1.99136 0.00000 0.00012 0.00002 0.00013 1.99149
A39 1.92661 0.00001 0.00002 0.00001 0.00003 1.92664
A40 1.89050 0.00000 0.00002 0.00009 0.00011 1.89061
A41 1.87537 -0.00001 -0.00009 -0.00007 -0.00016 1.87521
A42 1.88948 -0.00001 -0.00009 -0.00011 -0.00020 1.88928
A43 2.14674 0.00000 0.00015 -0.00023 -0.00008 2.14665
A44 2.06785 -0.00001 -0.00018 0.00017 -0.00001 2.06784
A45 2.06829 0.00001 0.00003 0.00006 0.00009 2.06838
A46 2.10164 0.00000 -0.00004 -0.00003 -0.00008 2.10156
A47 2.11199 0.00001 0.00003 -0.00006 -0.00002 2.11196
A48 2.06956 -0.00001 0.00001 0.00009 0.00010 2.06966
A49 2.11067 -0.00002 0.00003 -0.00004 -0.00001 2.11066
A50 2.08641 0.00001 0.00008 0.00012 0.00020 2.08661
A51 2.08610 0.00001 -0.00011 -0.00008 -0.00019 2.08591
A52 2.07931 0.00000 0.00000 0.00001 0.00001 2.07932
A53 2.12295 0.00000 -0.00007 -0.00015 -0.00021 2.12274
A54 2.08092 0.00000 0.00007 0.00014 0.00021 2.08113
A55 2.09592 0.00003 -0.00002 0.00003 0.00001 2.09593
A56 2.01810 0.00003 -0.00017 0.00012 -0.00005 2.01805
A57 2.16916 -0.00006 0.00019 -0.00015 0.00004 2.16920
A58 2.11053 -0.00001 0.00000 -0.00002 -0.00002 2.11051
A59 2.08535 0.00002 -0.00001 0.00010 0.00009 2.08544
A60 2.08717 0.00000 0.00001 -0.00008 -0.00007 2.08710
A61 2.07293 -0.00015 -0.00024 -0.00024 -0.00048 2.07245
A62 1.94223 -0.00003 0.00006 -0.00013 -0.00007 1.94216
A63 1.94202 -0.00002 0.00004 -0.00011 -0.00007 1.94195
A64 1.84570 0.00002 -0.00009 0.00023 0.00013 1.84584
A65 1.91297 0.00001 -0.00002 -0.00003 -0.00006 1.91292
A66 1.91016 0.00001 0.00001 0.00002 0.00004 1.91020
A67 1.90940 0.00001 0.00001 0.00003 0.00004 1.90944
D1 -1.02360 0.00000 -0.00018 -0.00014 -0.00031 -1.02391
D2 -3.13906 -0.00001 -0.00018 -0.00018 -0.00035 -3.13941
D3 1.10115 0.00001 -0.00009 -0.00005 -0.00013 1.10102
D4 3.11275 -0.00001 -0.00039 -0.00042 -0.00082 3.11194
D5 0.99729 -0.00001 -0.00039 -0.00047 -0.00086 0.99643
D6 -1.04569 0.00000 -0.00030 -0.00033 -0.00064 -1.04632
D7 1.07943 0.00000 -0.00025 -0.00027 -0.00052 1.07891
D8 -1.03603 -0.00001 -0.00025 -0.00031 -0.00056 -1.03660
D9 -3.07901 0.00000 -0.00016 -0.00018 -0.00034 -3.07935
D10 0.99002 -0.00001 0.00009 -0.00039 -0.00030 0.98972
D11 -0.98506 0.00001 0.00037 -0.00033 0.00004 -0.98502
D12 3.10389 0.00002 0.00017 0.00001 0.00017 3.10407
D13 -3.13599 -0.00001 0.00031 -0.00016 0.00015 -3.13584
D14 1.17211 0.00001 0.00059 -0.00010 0.00049 1.17260
D15 -1.02212 0.00003 0.00039 0.00023 0.00062 -1.02150
D16 -1.11931 -0.00002 0.00013 -0.00038 -0.00026 -1.11957
D17 -3.09440 0.00000 0.00041 -0.00032 0.00008 -3.09431
D18 0.99456 0.00002 0.00021 0.00001 0.00022 0.99478
D19 0.93921 0.00000 0.00000 0.00016 0.00016 0.93937
D20 -1.16368 0.00000 0.00001 0.00011 0.00011 -1.16357
D21 3.06660 0.00000 0.00013 0.00019 0.00032 3.06692
D22 3.04513 0.00000 -0.00001 0.00015 0.00014 3.04528
D23 0.94224 0.00000 0.00000 0.00009 0.00010 0.94234
D24 -1.11067 0.00000 0.00013 0.00017 0.00031 -1.11036
D25 -1.18599 -0.00001 -0.00006 0.00008 0.00003 -1.18596
D26 2.99431 -0.00001 -0.00005 0.00003 -0.00002 2.99429
D27 0.94140 -0.00001 0.00008 0.00011 0.00019 0.94159
D28 -0.90612 0.00001 0.00015 0.00023 0.00038 -0.90574
D29 -3.00982 0.00000 0.00005 0.00004 0.00010 -3.00973
D30 1.17242 -0.00001 0.00004 0.00003 0.00007 1.17250
D31 1.20303 0.00000 0.00016 0.00023 0.00039 1.20342
D32 -0.90068 0.00000 0.00006 0.00004 0.00011 -0.90057
D33 -3.00162 -0.00001 0.00005 0.00003 0.00008 -3.00153
D34 -3.04969 0.00000 0.00002 0.00014 0.00016 -3.04953
D35 1.12979 0.00000 -0.00008 -0.00004 -0.00012 1.12967
D36 -0.97115 -0.00002 -0.00009 -0.00005 -0.00014 -0.97129
D37 0.97985 0.00000 -0.00034 -0.00095 -0.00129 0.97856
D38 -2.10749 0.00001 -0.00038 -0.00206 -0.00244 -2.10993
D39 3.11860 -0.00001 -0.00015 -0.00070 -0.00085 3.11775
D40 0.03126 0.00000 -0.00019 -0.00181 -0.00200 0.02926
D41 -1.10500 -0.00001 -0.00033 -0.00108 -0.00141 -1.10642
D42 2.09084 0.00000 -0.00037 -0.00219 -0.00256 2.08828
D43 -0.98924 0.00000 0.00028 0.00105 0.00133 -0.98791
D44 1.02245 0.00003 0.00029 0.00125 0.00154 1.02399
D45 -3.12080 0.00001 0.00008 0.00111 0.00119 -3.11961
D46 2.09773 -0.00001 0.00032 0.00216 0.00248 2.10021
D47 -2.17377 0.00002 0.00034 0.00235 0.00269 -2.17107
D48 -0.03383 0.00000 0.00013 0.00222 0.00234 -0.03149
D49 -1.12212 -0.00002 -0.00047 -0.00225 -0.00272 -1.12485
D50 3.01097 0.00000 -0.00037 -0.00140 -0.00178 3.00920
D51 -3.08376 -0.00002 -0.00040 -0.00253 -0.00294 -3.08670
D52 1.04933 0.00001 -0.00031 -0.00168 -0.00199 1.04734
D53 1.07429 -0.00004 -0.00017 -0.00270 -0.00288 1.07141
D54 -1.07580 -0.00001 -0.00008 -0.00185 -0.00193 -1.07773
D55 -0.02178 0.00001 0.00032 -0.00006 0.00026 -0.02152
D56 3.09274 0.00000 0.00028 -0.00013 0.00015 3.09290
D57 2.02775 0.00001 0.00044 0.00029 0.00073 2.02848
D58 -1.14091 0.00000 0.00040 0.00022 0.00063 -1.14029
D59 -2.18244 -0.00001 0.00003 0.00013 0.00016 -2.18228
D60 0.93208 -0.00001 0.00000 0.00006 0.00006 0.93214
D61 -2.98731 0.00000 -0.00060 -0.00292 -0.00352 -2.99082
D62 -0.88304 0.00000 -0.00049 -0.00275 -0.00324 -0.88628
D63 1.24916 0.00000 -0.00050 -0.00288 -0.00338 1.24578
D64 -0.83172 -0.00003 -0.00074 -0.00381 -0.00455 -0.83627
D65 1.27255 -0.00002 -0.00063 -0.00365 -0.00428 1.26827
D66 -2.87844 -0.00003 -0.00064 -0.00377 -0.00442 -2.88285
D67 3.11206 0.00000 -0.00011 0.00003 -0.00008 3.11198
D68 -0.02571 0.00000 -0.00008 -0.00010 -0.00018 -0.02589
D69 -0.00246 0.00000 -0.00007 0.00010 0.00003 -0.00243
D70 -3.14023 0.00000 -0.00004 -0.00003 -0.00007 -3.14030
D71 -3.11620 0.00000 0.00007 0.00011 0.00018 -3.11602
D72 0.04283 0.00001 0.00014 0.00031 0.00045 0.04329
D73 -0.00044 0.00000 0.00004 0.00004 0.00008 -0.00036
D74 -3.12459 0.00001 0.00011 0.00024 0.00035 -3.12424
D75 0.00214 0.00000 0.00006 -0.00021 -0.00015 0.00198
D76 -3.13662 0.00000 0.00004 0.00000 0.00004 -3.13659
D77 3.14000 0.00000 0.00003 -0.00009 -0.00006 3.13994
D78 0.00124 0.00000 0.00001 0.00013 0.00013 0.00137
D79 0.00113 0.00000 -0.00002 0.00019 0.00017 0.00130
D80 3.14143 0.00000 -0.00007 0.00026 0.00019 -3.14157
D81 3.13989 0.00000 0.00000 -0.00002 -0.00002 3.13987
D82 -0.00300 0.00000 -0.00005 0.00005 0.00000 -0.00300
D83 -0.00401 0.00000 -0.00001 -0.00006 -0.00007 -0.00408
D84 3.13444 0.00000 -0.00008 0.00004 -0.00004 3.13439
D85 3.13884 0.00000 0.00004 -0.00012 -0.00008 3.13876
D86 -0.00590 0.00000 -0.00002 -0.00003 -0.00005 -0.00595
D87 0.00370 0.00000 0.00000 -0.00006 -0.00006 0.00364
D88 3.12783 -0.00001 -0.00007 -0.00026 -0.00033 3.12751
D89 -3.13446 0.00000 0.00007 -0.00016 -0.00009 -3.13454
D90 -0.01032 -0.00001 0.00000 -0.00036 -0.00036 -0.01068
D91 -3.13632 0.00000 0.00002 -0.00013 -0.00011 -3.13643
D92 0.00198 0.00000 -0.00005 -0.00003 -0.00008 0.00190
D93 1.06448 -0.00001 0.00000 -0.00012 -0.00012 1.06436
D94 -1.07443 0.00001 -0.00004 0.00009 0.00005 -1.07438
D95 3.13713 0.00000 -0.00001 -0.00002 -0.00004 3.13709
RMS Force 0.000024 0.000010 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.306107 -0.759085 -0.848727
2 6 0 2.529763 -0.879885 0.069250
3 6 0 2.469291 0.137187 1.214833
4 6 0 1.137768 0.028398 1.992362
5 6 0 -0.041971 0.090929 1.041921
6 6 0 -0.045725 -0.971110 -0.101181
7 8 0 -0.899757 0.955444 1.136166
8 7 0 -0.024929 -2.294147 0.570023
9 6 0 0.047805 -3.464854 -0.311067
10 6 0 -1.269964 -0.795304 -1.022210
11 6 0 -1.163042 -0.455009 -2.374349
12 6 0 -2.312361 -0.343593 -3.171852
13 6 0 -3.575358 -0.565240 -2.638738
14 6 0 -3.694713 -0.903775 -1.280641
15 6 0 -2.552564 -1.018839 -0.484564
16 1 0 1.378205 -1.470196 -1.677727
17 1 0 1.296722 0.240723 -1.298907
18 1 0 3.436707 -0.717146 -0.525004
19 1 0 2.588659 -1.894561 0.477524
20 1 0 2.562489 1.153378 0.808759
21 1 0 3.305803 -0.004555 1.907956
22 1 0 1.030851 0.834500 2.723178
23 1 0 1.108179 -0.932782 2.516806
24 1 0 -0.848291 -2.382708 1.158999
25 1 0 -0.100197 -4.359752 0.299641
26 1 0 -0.701817 -3.468103 -1.117145
27 1 0 1.040010 -3.538583 -0.765723
28 1 0 -0.197048 -0.275483 -2.829722
29 1 0 -2.212823 -0.083008 -4.221854
30 1 0 -4.471712 -0.482152 -3.245203
31 8 0 -4.973211 -1.097706 -0.828535
32 1 0 -2.654930 -1.267401 0.564691
33 6 0 -5.171923 -1.438171 0.543499
34 1 0 -4.796180 -0.650900 1.207113
35 1 0 -4.687684 -2.390110 0.791137
36 1 0 -6.250205 -1.536371 0.671033
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534473 0.000000
3 C 2.532702 1.533119 0.000000
4 C 2.953008 2.541848 1.545750 0.000000
5 C 2.472729 2.915885 2.517633 1.516256 0.000000
6 C 1.559240 2.582733 3.047215 2.604341 1.560328
7 O 3.427134 4.033404 3.467884 2.396663 1.221501
8 N 2.478089 2.962662 3.542358 2.961272 2.431372
9 C 3.032092 3.603723 4.600724 4.323958 3.805552
10 C 2.582160 3.954284 4.455999 3.945035 2.560080
11 C 2.918336 4.448427 5.140697 4.959393 3.636723
12 C 4.320053 5.851369 6.506793 6.221807 4.806180
13 C 5.202924 6.686158 7.202860 6.634233 5.144185
14 C 5.021523 6.369214 6.730969 5.910531 4.441425
15 C 3.884511 5.114300 5.426175 4.566225 3.140831
16 H 1.094586 2.174047 3.484401 3.971543 3.442456
17 H 1.096525 2.155924 2.775703 3.301940 2.700744
18 H 2.155461 1.096435 2.166290 3.489713 3.899929
19 H 2.166375 1.095319 2.164688 2.845626 3.343789
20 H 2.825469 2.163817 1.098283 2.167102 2.822477
21 H 3.488180 2.179285 1.095565 2.169928 3.459295
22 H 3.920942 3.497026 2.197831 1.093309 2.128490
23 H 3.375819 2.830942 2.166239 1.095346 2.132162
24 H 3.362818 3.854514 4.166454 3.233010 2.604369
25 H 4.032523 4.367980 5.259497 4.863509 4.512531
26 H 3.382689 4.306915 5.337805 5.027786 4.214697
27 H 2.793440 3.159940 4.413245 4.509983 4.196620
28 H 2.533316 4.025523 4.861902 5.012642 3.892034
29 H 4.921172 6.445208 7.178317 7.060832 5.696506
30 H 6.261229 7.756574 8.273635 7.691490 6.191160
31 O 6.288474 7.559635 7.816083 6.824194 5.406347
32 H 4.236266 5.222707 5.352868 4.254632 2.983348
33 C 6.660655 7.736444 7.830747 6.637939 5.376149
34 H 6.440193 7.417318 7.308092 6.024101 4.814571
35 H 6.424556 7.409011 7.601910 6.420904 5.272674
36 H 7.746721 8.825019 8.895287 7.666587 6.428672
6 7 8 9 10
6 C 0.000000
7 O 2.443769 0.000000
8 N 1.483703 3.412577 0.000000
9 C 2.504308 4.746724 1.467025 0.000000
10 C 1.542064 2.803704 2.516316 3.060839 0.000000
11 C 2.584966 3.792416 3.653362 3.844795 1.398397
12 C 3.867873 4.716140 4.799858 4.847344 2.431378
13 C 4.366032 4.870444 5.088301 5.191640 2.825055
14 C 3.835463 4.136355 4.338826 4.637418 2.440894
15 C 2.536434 3.042421 3.021175 3.574215 1.408579
16 H 2.182238 4.357848 2.774899 2.759780 2.810335
17 H 2.169159 3.356327 3.415440 4.033227 2.781688
18 H 3.517309 4.935784 3.958402 4.368103 4.733505
19 H 2.850901 4.552513 2.645575 3.089277 4.283285
20 H 3.484856 3.483321 4.317078 5.376404 4.673062
21 H 4.025370 4.382236 4.257473 5.245215 5.490792
22 H 3.520830 2.502095 3.941978 5.353267 4.688064
23 H 2.861262 3.082753 2.631961 3.941148 4.266040
24 H 2.055425 3.338626 1.016199 2.033500 2.730445
25 H 3.412700 5.439704 2.084585 1.093486 3.977554
26 H 2.774458 4.968336 2.163997 1.100776 2.734165
27 H 2.865722 5.251301 2.113512 1.093901 3.595462
28 H 2.819882 4.211562 3.957638 4.071322 2.165286
29 H 4.739724 5.613457 5.712976 5.642834 3.410875
30 H 5.450992 5.832833 6.132956 6.158872 3.910365
31 O 4.982488 4.966740 5.279481 5.575102 3.720617
32 H 2.709081 2.889335 2.823320 3.591730 2.158532
33 C 5.187645 4.932753 5.217753 5.664212 4.253235
34 H 4.937710 4.215149 5.086352 5.804085 4.174318
35 H 4.935339 5.065586 4.668981 4.979437 4.184787
36 H 6.277850 5.920539 6.272039 6.659467 5.312161
11 12 13 14 15
11 C 0.000000
12 C 1.403339 0.000000
13 C 2.429264 1.388704 0.000000
14 C 2.794092 2.408605 1.404734 0.000000
15 C 2.412460 2.781218 2.427412 1.396956 0.000000
16 H 2.823796 4.137865 5.126429 5.119865 4.132591
17 H 2.773275 4.107898 5.116823 5.120999 4.131180
18 H 4.964523 6.340121 7.325299 7.173770 5.997001
19 H 4.927549 6.304240 7.033725 6.599512 5.303270
20 H 5.157390 6.469186 7.246520 6.910142 5.705697
21 H 6.205773 7.581766 8.266630 7.744868 6.408852
22 H 5.697437 6.878689 7.206010 6.432972 5.154157
23 H 5.413881 6.663938 6.974973 6.122844 4.734624
24 H 4.037281 5.005773 5.016263 4.030038 2.732395
25 H 4.850452 5.751041 5.925297 5.230834 4.217912
26 H 3.297275 4.071638 4.358795 3.944609 3.134377
27 H 4.116983 5.218795 5.800912 5.442882 4.397130
28 H 1.082930 2.143885 3.396088 3.876605 3.405995
29 H 2.157243 1.086423 2.143666 3.394169 3.867627
30 H 3.421465 2.165034 1.085428 2.154297 3.404746
31 O 4.161729 3.624905 2.348264 1.369877 2.446235
32 H 3.394653 3.864263 3.406197 2.149099 1.083142
33 C 5.054857 4.814461 3.665742 2.407326 2.844960
34 H 5.105383 5.043722 4.035879 2.732416 2.833895
35 H 5.117423 5.053283 4.041220 2.736320 2.840165
36 H 6.026850 5.630018 4.364915 3.277155 3.908426
16 17 18 19 20
16 H 0.000000
17 H 1.754248 0.000000
18 H 2.476547 2.469003 0.000000
19 H 2.508065 3.063371 1.763676 0.000000
20 H 3.803720 2.622473 2.458057 3.065996 0.000000
21 H 4.326761 3.792169 2.538547 2.476400 1.761124
22 H 4.979985 4.074363 4.329716 3.862318 2.472367
23 H 4.237433 3.996540 3.836815 2.697316 3.063414
24 H 3.719809 4.186260 4.896036 3.537700 4.925444
25 H 3.800684 5.066667 5.143764 3.652226 6.143591
26 H 2.938091 4.216940 5.004576 3.980733 5.976863
27 H 2.285685 3.825355 3.709799 2.578136 5.177977
28 H 2.288199 2.200275 4.325618 4.617299 4.784897
29 H 4.614364 4.578790 6.781299 6.958455 7.045518
30 H 6.136346 6.130697 8.366469 8.105703 8.281881
31 O 6.418750 6.428428 8.423994 7.715091 8.033361
32 H 4.619063 4.622011 6.212750 5.281680 5.756840
33 C 6.916578 6.932281 8.704602 7.774270 8.161350
34 H 6.864152 6.648201 8.413385 7.524282 7.587102
35 H 6.613361 6.863139 8.398617 7.299937 8.069797
36 H 7.982086 7.999677 9.794789 8.848234 9.215058
21 22 23 24 25
21 H 0.000000
22 H 2.558125 0.000000
23 H 2.462083 1.780970 0.000000
24 H 4.844899 4.040824 2.788136 0.000000
25 H 5.758060 5.842351 4.256774 2.281851 0.000000
26 H 6.099871 6.021845 4.786392 2.525940 1.778839
27 H 4.977121 5.594316 4.191640 2.933647 1.763347
28 H 5.898217 5.794351 5.542655 4.557895 5.146217
29 H 8.248391 7.719890 7.560470 6.008672 6.572492
30 H 9.341996 8.223950 8.033617 6.011513 6.834607
31 O 8.787800 7.238567 6.942752 4.755679 5.971598
32 H 6.239349 4.760466 4.252495 2.204780 4.019894
33 C 8.705678 6.956324 6.602200 4.468197 5.858115
34 H 8.157883 6.201544 6.054437 4.311299 6.052383
35 H 8.416293 6.843430 6.220431 3.856983 5.016582
36 H 9.756727 7.927554 7.610322 5.489541 6.777315
26 27 28 29 30
26 H 0.000000
27 H 1.778322 0.000000
28 H 3.657941 4.054409 0.000000
29 H 4.835413 5.870840 2.457321 0.000000
30 H 5.258958 6.772642 4.299778 2.493139 0.000000
31 O 4.893555 6.490043 5.243332 4.490430 2.543756
32 H 3.389146 4.536612 4.306637 4.950682 4.293321
33 C 5.182684 6.686846 6.122079 5.770730 3.969702
34 H 5.486585 6.803816 6.130986 6.039032 4.467312
35 H 4.548708 6.045601 6.143946 6.047952 4.469786
36 H 6.141154 7.695476 7.105338 6.507923 4.428467
31 32 33 34 35
31 O 0.000000
32 H 2.710037 0.000000
33 C 1.427544 2.522869 0.000000
34 H 2.091612 2.318994 1.096067 0.000000
35 H 2.091691 2.333204 1.096357 1.791552 0.000000
36 H 2.017882 3.606890 1.090229 1.784833 1.784591
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.059071 1.233399 -0.086003
2 6 0 -3.497755 0.768680 0.176358
3 6 0 -3.865892 -0.429396 -0.706559
4 6 0 -2.840382 -1.575773 -0.553293
5 6 0 -1.429314 -1.060824 -0.760046
6 6 0 -0.998136 0.118831 0.165762
7 8 0 -0.702994 -1.506305 -1.635302
8 7 0 -1.140699 -0.379478 1.555993
9 6 0 -0.856817 0.587933 2.621680
10 6 0 0.438431 0.580918 -0.151588
11 6 0 0.737773 1.857174 -0.638498
12 6 0 2.068947 2.232835 -0.875598
13 6 0 3.113436 1.349689 -0.635611
14 6 0 2.823895 0.063689 -0.150174
15 6 0 1.500201 -0.312556 0.090160
16 1 0 -1.821158 2.106992 0.529100
17 1 0 -1.975182 1.558185 -1.129958
18 1 0 -4.181873 1.601908 -0.023350
19 1 0 -3.614463 0.500607 1.231933
20 1 0 -3.894081 -0.115155 -1.758549
21 1 0 -4.866022 -0.803205 -0.461061
22 1 0 -3.020841 -2.377043 -1.274906
23 1 0 -2.913123 -1.986735 0.459426
24 1 0 -0.539011 -1.188316 1.684098
25 1 0 -0.848718 0.051527 3.574526
26 1 0 0.105878 1.109948 2.510214
27 1 0 -1.649822 1.339526 2.675258
28 1 0 -0.046855 2.576587 -0.837349
29 1 0 2.286000 3.229516 -1.249536
30 1 0 4.147016 1.628411 -0.814998
31 8 0 3.906592 -0.750674 0.052667
32 1 0 1.285269 -1.310596 0.451984
33 6 0 3.688008 -2.074879 0.539065
34 1 0 3.072494 -2.657388 -0.156053
35 1 0 3.214414 -2.062206 1.527775
36 1 0 4.676248 -2.528711 0.616634
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000094 -0.000134 0.000064 Ang= -0.02 deg.
Inv3: Mode=1 IEnd= 17265603.
NFock= 10 Conv=0.31D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000028092 0.000000600 -0.000007499
2 6 0.000021542 -0.000021577 -0.000024005
3 6 -0.000001455 0.000024404 0.000031001
4 6 0.000001922 0.000027694 -0.000026626
5 6 -0.000006265 -0.000060453 0.000040362
6 6 0.000021898 0.000032311 -0.000054681
7 8 -0.000004694 0.000024263 0.000000367
8 7 0.000012333 -0.000003528 0.000035195
9 6 0.000010386 -0.000025367 -0.000032007
10 6 0.000055426 0.000021121 0.000007627
11 6 0.000016561 0.000007295 0.000004774
12 6 -0.000023187 0.000013009 -0.000067032
13 6 -0.000006913 0.000010017 -0.000012625
14 6 -0.000006430 0.000004615 -0.000034592
15 6 -0.000099957 -0.000023752 0.000057969
16 1 0.000005714 -0.000001282 0.000008479
17 1 0.000008721 0.000004371 0.000009947
18 1 -0.000006813 -0.000002182 0.000002483
19 1 -0.000003903 -0.000006730 0.000002509
20 1 -0.000002304 -0.000009226 -0.000001642
21 1 -0.000003865 -0.000007435 0.000003470
22 1 0.000008697 -0.000009081 -0.000006241
23 1 -0.000007255 -0.000015422 -0.000000971
24 1 -0.000028657 0.000004365 0.000004114
25 1 0.000006315 -0.000002057 0.000000552
26 1 0.000000839 0.000000876 0.000009994
27 1 -0.000004204 0.000009475 -0.000003822
28 1 -0.000047109 -0.000002678 -0.000001505
29 1 0.000020335 -0.000006782 0.000059822
30 1 0.000020977 -0.000006151 0.000046716
31 8 0.000048638 0.000008885 -0.000005873
32 1 0.000022529 0.000010559 -0.000046607
33 6 0.000002422 -0.000009415 0.000030220
34 1 -0.000002759 0.000001228 -0.000012170
35 1 -0.000002210 0.000006175 -0.000014337
36 1 0.000000815 0.000001852 -0.000003368
-------------------------------------------------------------------
Berny optimization.
8 9 10 11
DE= -5.66D-07 DEPred=-5.54D-07 R= 1.02D+00
ITU= 0 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00200 0.00283 0.00431 0.00445 0.00527
Eigenvalues --- 0.00584 0.01459 0.01549 0.01626 0.01672
Eigenvalues --- 0.01762 0.01921 0.01950 0.01978 0.02018
Eigenvalues --- 0.02213 0.02353 0.02383 0.02439 0.02499
Eigenvalues --- 0.03643 0.03946 0.04271 0.04676 0.04792
Eigenvalues --- 0.05004 0.05457 0.06056 0.06372 0.06883
Eigenvalues --- 0.07124 0.07496 0.08026 0.08059 0.08401
Eigenvalues --- 0.08575 0.08821 0.09310 0.10329 0.10469
Eigenvalues --- 0.10803 0.11555 0.12102 0.13631 0.13994
Eigenvalues --- 0.15951 0.15968 0.16000 0.16000 0.16005
Eigenvalues --- 0.16037 0.16083 0.16136 0.16439 0.16717
Eigenvalues --- 0.17555 0.20570 0.21650 0.22712 0.23500
Eigenvalues --- 0.23748 0.24165 0.25465 0.25745 0.26479
Eigenvalues --- 0.26538 0.27093 0.27441 0.28315 0.29314
Eigenvalues --- 0.30328 0.30568 0.32179 0.32735 0.34300
Eigenvalues --- 0.34467 0.34492 0.34532 0.34568 0.34581
Eigenvalues --- 0.34589 0.34608 0.34662 0.34710 0.34726
Eigenvalues --- 0.34738 0.34797 0.34852 0.34889 0.35507
Eigenvalues --- 0.37834 0.39728 0.39819 0.40064 0.43277
Eigenvalues --- 0.44508 0.45850 0.49180 0.53516 0.54061
Eigenvalues --- 0.55725 0.90069
0.02137
R1 2.89973 0.00000 -0.00001 -0.00003 -0.00004 2.89969
R2 2.94654 -0.00001 0.00002 -0.00014 -0.00012 2.94642
R3 2.06847 0.00000 0.00000 -0.00001 -0.00001 2.06846
R4 2.07213 0.00000 0.00001 0.00000 0.00001 2.07215
R5 2.89717 0.00002 -0.00003 0.00006 0.00003 2.89720
R6 2.07196 -0.00001 0.00001 -0.00002 -0.00001 2.07195
R7 2.06985 0.00001 0.00000 0.00002 0.00002 2.06988
R8 2.92104 -0.00001 0.00001 -0.00008 -0.00007 2.92098
R9 2.07546 -0.00001 0.00001 -0.00001 0.00000 2.07545
R10 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032
R11 2.86531 -0.00002 0.00003 0.00001 0.00004 2.86535
R12 2.06605 -0.00001 0.00000 -0.00002 -0.00002 2.06604
R13 2.06990 0.00001 -0.00001 0.00004 0.00003 2.06993
R14 2.94859 0.00000 0.00003 0.00004 0.00007 2.94866
R15 2.30830 0.00002 -0.00002 0.00000 -0.00001 2.30829
R16 2.80379 0.00003 0.00003 0.00014 0.00017 2.80396
R17 2.91408 0.00000 -0.00002 0.00000 -0.00002 2.91406
R18 2.77228 0.00002 -0.00003 0.00003 0.00000 2.77228
R19 1.92034 0.00003 0.00000 0.00005 0.00006 1.92040
R20 2.06639 0.00000 0.00000 0.00001 0.00002 2.06641
R21 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015
R22 2.06717 0.00000 0.00000 -0.00002 -0.00002 2.06715
R23 2.64259 0.00001 -0.00002 0.00004 0.00002 2.64260
R24 2.66183 0.00003 0.00007 0.00004 0.00011 2.66194
R25 2.65193 0.00000 0.00007 -0.00002 0.00005 2.65197
R26 2.04644 -0.00004 0.00000 -0.00009 -0.00008 2.04636
R27 2.62427 -0.00001 -0.00001 -0.00003 -0.00004 2.62423
R28 2.05304 -0.00006 0.00001 -0.00011 -0.00009 2.05295
R29 2.65456 -0.00003 0.00009 -0.00005 0.00003 2.65460
R30 2.05116 -0.00004 0.00000 -0.00009 -0.00008 2.05108
R31 2.63986 -0.00003 0.00002 -0.00016 -0.00013 2.63973
R32 2.58869 -0.00005 0.00005 -0.00008 -0.00004 2.58866
R33 2.04684 -0.00005 0.00001 -0.00009 -0.00008 2.04676
R34 2.69767 0.00000 0.00003 -0.00002 0.00001 2.69768
R35 2.07127 -0.00001 0.00000 -0.00001 -0.00002 2.07125
R36 2.07181 -0.00001 0.00000 -0.00002 -0.00002 2.07180
R37 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023
A1 1.97562 0.00000 0.00004 -0.00010 -0.00007 1.97555
A2 1.92774 -0.00001 0.00000 -0.00001 -0.00001 1.92773
A3 1.90098 0.00000 0.00003 -0.00005 -0.00003 1.90095
A4 1.90908 0.00000 0.00002 0.00005 0.00007 1.90915
A5 1.88956 0.00001 -0.00004 0.00006 0.00002 1.88959
A6 1.85666 0.00000 -0.00005 0.00007 0.00001 1.85667
A7 1.94264 -0.00001 0.00001 -0.00012 -0.00011 1.94254
A8 1.90044 0.00000 0.00001 0.00000 0.00001 1.90045
A9 1.91643 0.00000 -0.00001 0.00001 0.00000 1.91643
A10 1.91681 0.00000 0.00000 0.00005 0.00005 1.91686
A11 1.91575 0.00000 0.00001 0.00004 0.00005 1.91580
A12 1.87030 0.00000 -0.00003 0.00002 -0.00001 1.87029
A13 1.94244 -0.00001 0.00000 0.00002 0.00002 1.94246
A14 1.91154 0.00000 0.00001 -0.00006 -0.00005 1.91150
A15 1.93563 0.00000 0.00002 0.00003 0.00005 1.93568
A16 1.90096 0.00000 0.00000 0.00001 0.00001 1.90097
A17 1.90750 0.00000 0.00001 -0.00003 -0.00002 1.90749
A18 1.86380 0.00000 -0.00003 0.00001 -0.00002 1.86378
A19 1.93053 0.00002 -0.00004 0.00030 0.00026 1.93078
A20 1.94828 -0.00001 0.00001 -0.00001 0.00000 1.94828
A21 1.90272 0.00000 -0.00001 0.00002 0.00001 1.90274
A22 1.88863 0.00000 0.00001 -0.00003 -0.00001 1.88862
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28 H 3.659562 4.053808 0.000000
29 H 4.837238 5.870677 2.457118 0.000000
30 H 5.260779 6.772975 4.299681 2.493255 0.000000
31 O 4.895049 6.490569 5.243209 4.490429 2.543666
32 H 3.390359 4.536901 4.306612 4.950630 4.293210
33 C 5.183659 6.687250 6.121819 5.770642 3.969613
34 H 5.487525 6.803934 6.130606 6.038801 4.467122
35 H 4.549226 6.046038 6.143543 6.047712 4.469589
36 H 6.142060 7.695957 7.105129 6.507937 4.428467
31 32 33 34 35
31 O 0.000000
32 H 2.709940 0.000000
33 C 1.427552 2.522551 0.000000
34 H 2.091567 2.318634 1.096058 0.000000
35 H 2.091641 2.332786 1.096347 1.791570 0.000000
36 H 2.017891 3.606558 1.090227 1.784845 1.784609
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058973 1.233431 -0.086491
2 6 0 -3.497519 0.768692 0.176457
3 6 0 -3.865850 -0.429405 -0.706375
4 6 0 -2.840229 -1.575687 -0.553512
5 6 0 -1.429079 -1.060890 -0.760232
6 6 0 -0.997989 0.119017 0.165356
7 8 0 -0.702669 -1.506704 -1.635232
8 7 0 -1.140799 -0.379457 1.555596
9 6 0 -0.858519 0.588222 2.621469
10 6 0 0.438625 0.581036 -0.151840
11 6 0 0.738223 1.857257 -0.638704
12 6 0 2.069500 2.232843 -0.875492
13 6 0 3.113830 1.349608 -0.635259
14 6 0 2.824026 0.063633 -0.149861
15 6 0 1.500331 -0.312530 0.090185
16 1 0 -1.820970 2.107273 0.528215
17 1 0 -1.975442 1.557831 -1.130603
18 1 0 -4.181744 1.601895 -0.022963
19 1 0 -3.613792 0.500615 1.232093
20 1 0 -3.894401 -0.115090 -1.758334
21 1 0 -4.865872 -0.803332 -0.460610
22 1 0 -3.020775 -2.376866 -1.275191
23 1 0 -2.912711 -1.986832 0.459169
24 1 0 -0.538337 -1.187718 1.683958
25 1 0 -0.852404 0.052160 3.574534
26 1 0 0.104530 1.109908 2.511588
27 1 0 -1.651369 1.340085 2.673296
28 1 0 -0.046184 2.576797 -0.837727
29 1 0 2.286623 3.229481 -1.249362
30 1 0 4.147470 1.628126 -0.814353
31 8 0 3.906565 -0.750851 0.053213
32 1 0 1.285194 -1.310504 0.451936
33 6 0 3.687511 -2.075006 0.539560
34 1 0 3.072057 -2.657307 -0.155770
35 1 0 3.213612 -2.062132 1.528110
36 1 0 4.675613 -2.529083 0.617429
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000041 0.000067 0.000015 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 17265603.
NFock= 9 Conv=0.52D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000026509 0.000007195 -0.000023810
2 6 0.000029956 -0.000019300 -0.000011611
3 6 0.000004410 0.000021011 0.000019727
4 6 -0.000019185 0.000004465 -0.000008850
5 6 0.000027205 -0.000034554 0.000007839
6 6 0.000002524 0.000001240 0.000003593
7 8 -0.000017457 0.000022324 0.000002062
8 7 0.000002252 0.000007078 0.000005029
9 6 -0.000003474 -0.000018682 -0.000022438
10 6 0.000028765 -0.000004349 0.000005179
11 6 -0.000003345 -0.000001482 0.000018212
12 6 -0.000009501 0.000006497 -0.000020824
13 6 0.000006362 0.000001011 0.000015200
14 6 -0.000036246 0.000014601 -0.000062849
15 6 -0.000011633 -0.000008378 0.000034993
16 1 0.000000860 0.000001794 0.000005000
17 1 0.000002232 0.000000539 0.000002703
18 1 -0.000003972 0.000003953 0.000003376
19 1 -0.000000320 0.000006415 0.000002381
20 1 -0.000002604 -0.000008539 -0.000002019
21 1 -0.000003792 -0.000010228 0.000001237
22 1 0.000007089 -0.000003840 -0.000002888
23 1 0.000001597 -0.000004795 0.000001207
24 1 -0.000004806 -0.000004110 -0.000006705
25 1 -0.000002988 0.000002177 -0.000001655
26 1 -0.000004157 0.000003695 0.000000597
27 1 -0.000005335 0.000004044 0.000002020
28 1 -0.000006283 0.000003716 -0.000001850
29 1 0.000016095 0.000000832 0.000027574
30 1 0.000000416 -0.000001344 0.000023510
31 8 0.000035572 0.000004681 0.000001731
32 1 0.000013677 0.000005504 -0.000022905
33 6 -0.000010247 -0.000006094 0.000014686
34 1 -0.000003766 0.000000113 -0.000003193
35 1 -0.000004261 0.000002105 -0.000004955
36 1 0.000000869 0.000000703 -0.000001305
-------------------------------------------------------------------
Berny optimization.
8 9 10 11 12
DE= -6.29D-08 DEPred=-1.31D-07 R= 4.79D-01
ITU= 0 0 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00197 0.00252 0.00434 0.00450 0.00550
Eigenvalues --- 0.00635 0.01459 0.01550 0.01642 0.01671
Eigenvalues --- 0.01761 0.01921 0.01950 0.01977 0.02017
Eigenvalues --- 0.02213 0.02373 0.02394 0.02453 0.02615
Eigenvalues --- 0.03675 0.03948 0.04259 0.04702 0.04813
Eigenvalues --- 0.05091 0.05545 0.06021 0.06517 0.06888
Eigenvalues --- 0.07145 0.07498 0.08038 0.08066 0.08377
Eigenvalues --- 0.08625 0.08875 0.09417 0.10339 0.10531
Eigenvalues --- 0.10803 0.11618 0.12103 0.13257 0.13658
Eigenvalues --- 0.15962 0.15991 0.16000 0.16001 0.16014
Eigenvalues --- 0.16039 0.16103 0.16135 0.16495 0.16719
Eigenvalues --- 0.17706 0.20970 0.21785 0.22968 0.23517
Eigenvalues --- 0.23715 0.24077 0.25473 0.25749 0.26507
Eigenvalues --- 0.26696 0.27163 0.27244 0.28409 0.29997
Eigenvalues --- 0.30409 0.30702 0.32123 0.32881 0.34356
Eigenvalues --- 0.34462 0.34495 0.34550 0.34565 0.34587
Eigenvalues --- 0.34603 0.34615 0.34671 0.34694 0.34726
Eigenvalues --- 0.34742 0.34803 0.34848 0.34960 0.35986
Eigenvalues --- 0.38948 0.39720 0.39832 0.40501 0.42279
Eigenvalues --- 0.43928 0.45988 0.49700 0.53445 0.53998
Eigenvalues --- 0.55555 0.90179
DidBck=F Rises=F RFO-DIIS coefs: 0.85799 0.19769 -0.11911 0.03739
0.02603
R1 2.89969 0.00002 0.00002 0.00005 0.00006 2.89976
R2 2.94642 0.00000 0.00002 -0.00001 0.00001 2.94642
R3 2.06846 0.00000 0.00000 -0.00001 -0.00001 2.06845
R4 2.07215 0.00000 0.00000 0.00000 0.00000 2.07214
R5 2.89720 0.00001 0.00001 0.00003 0.00004 2.89725
R6 2.07195 0.00000 0.00000 -0.00001 -0.00001 2.07194
R7 2.06988 -0.00001 0.00000 -0.00001 -0.00001 2.06987
R8 2.92098 0.00000 0.00002 -0.00003 0.00000 2.92097
R9 2.07545 0.00000 0.00000 -0.00001 -0.00001 2.07544
R10 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032
R11 2.86535 -0.00001 -0.00002 -0.00003 -0.00005 2.86530
R12 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603
R13 2.06993 0.00000 -0.00001 0.00002 0.00001 2.06994
R14 2.94866 0.00000 -0.00001 0.00000 -0.00001 2.94865
R15 2.30829 0.00003 0.00001 0.00002 0.00003 2.30832
R16 2.80396 0.00000 -0.00004 0.00006 0.00003 2.80399
R17 2.91406 -0.00003 -0.00001 -0.00005 -0.00007 2.91400
R18 2.77228 0.00001 0.00000 0.00004 0.00004 2.77232
R19 1.92040 0.00000 0.00000 0.00002 0.00001 1.92041
R20 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641
R21 2.08015 0.00000 0.00000 -0.00001 0.00000 2.08015
R22 2.06715 -0.00001 0.00000 -0.00002 -0.00002 2.06713
R23 2.64260 -0.00002 0.00000 -0.00005 -0.00005 2.64256
R24 2.66194 0.00001 0.00000 0.00004 0.00004 2.66197
R25 2.65197 -0.00001 -0.00001 0.00000 0.00000 2.65197
R26 2.04636 0.00000 -0.00001 -0.00001 -0.00002 2.04634
R27 2.62423 0.00000 0.00001 -0.00003 -0.00002 2.62421
R28 2.05295 -0.00003 -0.00001 -0.00005 -0.00006 2.05289
R29 2.65460 -0.00004 -0.00001 -0.00003 -0.00005 2.65455
R30 2.05108 -0.00001 -0.00001 -0.00002 -0.00003 2.05105
R31 2.63973 0.00002 -0.00001 0.00004 0.00003 2.63976
R32 2.58866 -0.00001 -0.00002 -0.00002 -0.00004 2.58862
R33 2.04676 -0.00002 -0.00001 -0.00005 -0.00005 2.04670
R34 2.69768 0.00001 0.00000 0.00002 0.00002 2.69770
R35 2.07125 0.00000 0.00000 -0.00001 -0.00001 2.07124
R36 2.07180 0.00000 0.00000 -0.00001 -0.00001 2.07178
R37 2.06023 0.00000 0.00000 -0.00001 0.00000 2.06023
A1 1.97555 0.00000 -0.00001 0.00006 0.00005 1.97560
A2 1.92773 0.00000 0.00000 -0.00002 -0.00001 1.92772
A3 1.90095 0.00000 0.00000 -0.00005 -0.00004 1.90091
A4 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915
A5 1.88959 0.00000 -0.00001 0.00000 -0.00001 1.88958
A6 1.85667 0.00000 0.00001 0.00000 0.00001 1.85668
A7 1.94254 -0.00001 0.00001 -0.00003 -0.00001 1.94252
A8 1.90045 0.00001 -0.00001 0.00001 0.00000 1.90046
A9 1.91643 0.00000 0.00001 0.00002 0.00003 1.91646
A10 1.91686 0.00000 -0.00001 -0.00001 -0.00002 1.91684
A11 1.91580 0.00000 -0.00001 -0.00002 -0.00003 1.91578
A12 1.87029 0.00000 0.00000 0.00003 0.00003 1.87032
A13 1.94246 0.00000 -0.00001 0.00001 0.00001 1.94247
A14 1.91150 0.00000 0.00000 -0.00004 -0.00003 1.91146
A15 1.93568 0.00000 -0.00001 0.00000 -0.00001 1.93567
A16 1.90097 0.00000 0.00000 0.00001 0.00001 1.90098
A17 1.90749 0.00000 -0.00001 -0.00002 -0.00002 1.90746
A18 1.86378 0.00000 0.00002 0.00004 0.00005 1.86384
A19 1.93078 0.00000 -0.00009 0.00010 0.00001 1.93079
A20 1.94828 -0.00001 -0.00002 -0.00003 -0.00006 1.94823
A21 1.90274 0.00000 -0.00001 0.00000 -0.00001 1.90273
A22 1.88862 0.00000 0.00003 -0.00002 0.00002 1.88863
A23 1.89132 0.00000 0.00006 -0.00004 0.00002 1.89134
A24 1.90105 0.00000 0.00003 -0.00001 0.00002 1.90107
A25 2.01859 0.00001 0.00001 0.00002 0.00003 2.01862
A26 2.12611 -0.00001 -0.00001 0.00000 -0.00001 2.12609
A27 2.13721 0.00000 -0.00001 -0.00002 -0.00003 2.13718
A28 1.83036 0.00000 -0.00005 0.00006 0.00001 1.83037
A29 1.90283 0.00001 0.00002 0.00007 0.00009 1.90292
A30 1.96771 -0.00001 -0.00004 -0.00004 -0.00007 1.96764
A31 1.84956 0.00001 0.00010 -0.00002 0.00007 1.84963
A32 1.94113 0.00000 0.00001 -0.00006 -0.00005 1.94108
A33 1.96389 -0.00001 -0.00003 -0.00001 -0.00003 1.96385
A34 2.02709 -0.00001 -0.00002 -0.00002 -0.00004 2.02706
A35 1.90550 0.00000 -0.00001 -0.00005 -0.00006 1.90543
A36 1.89524 -0.00001 -0.00004 -0.00006 -0.00010 1.89514
A37 1.88700 0.00000 0.00000 -0.00002 -0.00002 1.88698
A38 1.99153 -0.00001 -0.00002 0.00001 -0.00001 1.99151
A39 1.92659 0.00000 0.00001 -0.00004 -0.00003 1.92656
A40 1.89067 0.00000 -0.00001 0.00002 0.00001 1.89068
A41 1.87518 0.00000 0.00001 0.00001 0.00002 1.87520
A42 1.88925 0.00001 0.00001 0.00002 0.00003 1.88928
A43 2.14676 -0.00002 -0.00001 -0.00002 -0.00003 2.14672
A44 2.06778 0.00002 0.00001 0.00005 0.00006 2.06784
A45 2.06833 -0.00001 0.00000 -0.00003 -0.00002 2.06831
A46 2.10160 0.00001 0.00000 0.00004 0.00004 2.10165
A47 2.11204 0.00000 0.00000 0.00002 0.00002 2.11207
A48 2.06953 -0.00001 0.00000 -0.00006 -0.00007 2.06946
A49 2.11063 0.00000 -0.00001 -0.00001 -0.00002 2.11061
A50 2.08655 -0.00002 -0.00001 -0.00009 -0.00010 2.08644
A51 2.08601 0.00002 0.00002 0.00010 0.00012 2.08613
A52 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931
A53 2.12283 0.00002 0.00002 0.00011 0.00012 2.12296
A54 2.08104 -0.00002 -0.00002 -0.00010 -0.00012 2.08092
A55 2.09600 0.00000 0.00001 0.00002 0.00002 2.09602
A56 2.01805 -0.00001 0.00002 -0.00004 -0.00002 2.01804
A57 2.16913 0.00000 -0.00003 0.00002 0.00000 2.16912
A58 2.11049 -0.00001 -0.00001 -0.00002 -0.00003 2.11047
A59 2.08537 -0.00001 0.00001 -0.00007 -0.00006 2.08532
A60 2.08718 0.00002 0.00000 0.00008 0.00008 2.08727
A61 2.07231 0.00005 -0.00001 0.00012 0.00011 2.07241
A62 1.94209 0.00000 -0.00002 0.00001 -0.00001 1.94208
A63 1.94188 0.00000 -0.00001 0.00001 -0.00001 1.94187
A64 1.84584 0.00000 0.00002 -0.00006 -0.00004 1.84580
A65 1.91297 0.00001 0.00000 0.00004 0.00005 1.91302
A66 1.91023 0.00000 0.00001 -0.00001 0.00000 1.91023
A67 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949
D1 -1.02427 0.00000 0.00004 0.00006 0.00010 -1.02417
D2 -3.13978 0.00000 0.00005 0.00009 0.00013 -3.13965
D3 1.10065 0.00000 0.00004 0.00003 0.00008 1.10073
D4 3.11154 0.00000 0.00004 0.00003 0.00007 3.11161
D5 0.99603 0.00000 0.00005 0.00005 0.00010 0.99613
D6 -1.04672 0.00000 0.00004 0.00000 0.00005 -1.04667
D7 1.07851 0.00000 0.00003 0.00007 0.00009 1.07861
D8 -1.03700 0.00000 0.00003 0.00009 0.00012 -1.03687
D9 -3.07975 0.00000 0.00003 0.00004 0.00007 -3.07968
D10 0.99001 0.00000 0.00000 -0.00010 -0.00010 0.98992
D11 -0.98436 -0.00001 -0.00009 -0.00013 -0.00022 -0.98458
D12 3.10456 0.00000 -0.00004 -0.00015 -0.00019 3.10437
D13 -3.13556 0.00000 0.00000 -0.00008 -0.00008 -3.13564
D14 1.17325 -0.00001 -0.00009 -0.00012 -0.00020 1.17305
D15 -1.02101 0.00000 -0.00004 -0.00013 -0.00017 -1.02119
D16 -1.11922 0.00000 0.00001 -0.00008 -0.00007 -1.11929
D17 -3.09359 -0.00001 -0.00008 -0.00011 -0.00020 -3.09379
D18 0.99533 0.00000 -0.00003 -0.00013 -0.00017 0.99516
D19 0.93938 0.00000 0.00001 -0.00006 -0.00005 0.93933
D20 -1.16355 0.00000 0.00001 -0.00005 -0.00004 -1.16359
D21 3.06695 0.00000 -0.00001 -0.00007 -0.00008 3.06688
D22 3.04527 0.00000 0.00000 -0.00007 -0.00006 3.04520
D23 0.94234 0.00000 0.00000 -0.00006 -0.00006 0.94228
D24 -1.11034 0.00000 -0.00001 -0.00008 -0.00010 -1.11043
D25 -1.18592 0.00000 0.00000 -0.00005 -0.00005 -1.18597
D26 2.99434 0.00000 0.00000 -0.00004 -0.00004 2.99430
D27 0.94166 0.00000 -0.00002 -0.00006 -0.00008 0.94158
D28 -0.90542 0.00000 -0.00009 0.00006 -0.00003 -0.90545
D29 -3.00957 0.00000 -0.00005 0.00003 -0.00002 -3.00959
D30 1.17268 0.00000 -0.00007 0.00007 -0.00001 1.17267
D31 1.20370 0.00000 -0.00008 0.00002 -0.00006 1.20364
D32 -0.90045 0.00000 -0.00005 0.00000 -0.00005 -0.90050
D33 -3.00139 0.00000 -0.00007 0.00003 -0.00004 -3.00143
D34 -3.04928 0.00000 -0.00007 0.00006 -0.00001 -3.04928
D35 1.12976 0.00000 -0.00003 0.00004 0.00001 1.12977
D36 -0.97118 0.00000 -0.00006 0.00007 0.00002 -0.97116
D37 0.97801 0.00000 0.00019 -0.00016 0.00003 0.97804
D38 -2.11053 0.00001 0.00033 -0.00018 0.00014 -2.11039
D39 3.11736 -0.00001 0.00012 -0.00015 -0.00003 3.11733
D40 0.02882 0.00000 0.00026 -0.00018 0.00009 0.02890
D41 -1.10698 0.00000 0.00021 -0.00020 0.00002 -1.10696
D42 2.08766 0.00000 0.00035 -0.00022 0.00013 2.08780
D43 -0.98764 0.00000 -0.00016 0.00020 0.00004 -0.98760
D44 1.02411 0.00001 -0.00012 0.00030 0.00018 1.02429
D45 -3.11959 0.00001 -0.00008 0.00024 0.00016 -3.11944
D46 2.10053 -0.00001 -0.00029 0.00022 -0.00007 2.10045
D47 -2.17090 0.00001 -0.00026 0.00032 0.00006 -2.17084
D48 -0.03142 0.00000 -0.00022 0.00026 0.00004 -0.03138
D49 -1.12386 -0.00001 -0.00044 -0.00007 -0.00050 -1.12436
D50 3.01013 0.00000 -0.00036 0.00007 -0.00028 3.00984
D51 -3.08561 -0.00001 -0.00043 -0.00016 -0.00059 -3.08620
D52 1.04837 0.00000 -0.00035 -0.00002 -0.00037 1.04800
D53 1.07262 -0.00001 -0.00049 -0.00006 -0.00056 1.07206
D54 -1.07658 0.00000 -0.00041 0.00007 -0.00034 -1.07692
D55 -0.02147 0.00000 0.00004 -0.00026 -0.00022 -0.02169
D56 3.09282 0.00000 0.00005 -0.00018 -0.00013 3.09269
D57 2.02875 -0.00001 -0.00004 -0.00024 -0.00029 2.02847
D58 -1.14014 0.00000 -0.00004 -0.00017 -0.00020 -1.14034
D59 -2.18236 0.00000 0.00007 -0.00032 -0.00025 -2.18261
D60 0.93193 0.00000 0.00008 -0.00024 -0.00017 0.93176
D61 -2.99281 0.00000 0.00026 -0.00051 -0.00024 -2.99305
D62 -0.88816 0.00000 0.00024 -0.00049 -0.00025 -0.88841
D63 1.24385 0.00000 0.00025 -0.00049 -0.00024 1.24361
D64 -0.83826 0.00000 0.00020 -0.00063 -0.00044 -0.83870
D65 1.26638 0.00000 0.00018 -0.00062 -0.00044 1.26594
D66 -2.88480 0.00000 0.00019 -0.00062 -0.00043 -2.88523
D67 3.11184 0.00000 0.00002 0.00001 0.00003 3.11188
D68 -0.02595 0.00000 0.00000 0.00002 0.00002 -0.02592
D69 -0.00244 0.00000 0.00002 -0.00007 -0.00005 -0.00249
D70 -3.14023 0.00000 0.00000 -0.00006 -0.00006 -3.14029
D71 -3.11592 0.00000 -0.00001 -0.00002 -0.00003 -3.11595
D72 0.04343 0.00000 0.00001 -0.00004 -0.00003 0.04340
D73 -0.00038 0.00000 -0.00001 0.00006 0.00005 -0.00033
D74 -3.12422 0.00000 0.00001 0.00004 0.00005 -3.12417
D75 0.00201 0.00000 -0.00003 0.00005 0.00002 0.00204
D76 -3.13656 0.00000 -0.00001 -0.00002 -0.00002 -3.13659
D77 3.13990 0.00000 -0.00001 0.00004 0.00003 3.13993
D78 0.00132 0.00000 0.00001 -0.00003 -0.00001 0.00130
D79 0.00127 0.00000 0.00002 -0.00001 0.00001 0.00128
D80 -3.14157 0.00000 0.00003 -0.00003 -0.00001 -3.14158
D81 3.13985 0.00000 0.00000 0.00006 0.00005 3.13990
D82 -0.00299 0.00000 0.00001 0.00003 0.00004 -0.00296
D83 -0.00407 0.00000 0.00000 -0.00001 -0.00001 -0.00408
D84 3.13437 0.00000 0.00001 -0.00003 -0.00001 3.13435
D85 3.13874 0.00000 -0.00001 0.00002 0.00001 3.13875
D86 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600
D87 0.00366 0.00000 0.00000 -0.00002 -0.00002 0.00364
D88 3.12748 0.00000 -0.00002 0.00000 -0.00002 3.12746
D89 -3.13449 0.00000 -0.00002 0.00000 -0.00001 -3.13451
D90 -0.01068 0.00000 -0.00003 0.00002 -0.00001 -0.01069
D91 -3.13640 0.00000 -0.00001 0.00002 0.00001 -3.13639
D92 0.00189 0.00000 0.00001 0.00000 0.00001 0.00189
D93 1.06438 0.00000 -0.00001 0.00007 0.00006 1.06444
D94 -1.07433 0.00000 0.00001 0.00000 0.00001 -1.07432
D95 3.13712 0.00000 0.00000 0.00003 0.00003 3.13715
RMS Force 0.000009 0.000010 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.306018 -0.759076 -0.848740
2 6 0 2.529630 -0.880363 0.069250
3 6 0 2.469383 0.136804 1.214812
4 6 0 1.137781 0.028546 1.992206
5 6 0 -0.042083 0.091013 1.041925
6 6 0 -0.045823 -0.970947 -0.101290
7 8 0 -0.899933 0.955457 1.136336
8 7 0 -0.025186 -2.293953 0.570208
9 6 0 0.048196 -3.464821 -0.310648
10 6 0 -1.270026 -0.795096 -1.022283
11 6 0 -1.163205 -0.454679 -2.374383
12 6 0 -2.312521 -0.343331 -3.171943
13 6 0 -3.575463 -0.565123 -2.638840
14 6 0 -3.694753 -0.903750 -1.280766
15 6 0 -2.552691 -1.018779 -0.484651
16 1 0 1.378027 -1.469976 -1.677914
17 1 0 1.296919 0.240870 -1.298636
18 1 0 3.436641 -0.717949 -0.524971
19 1 0 2.588139 -1.895057 0.477553
20 1 0 2.562971 1.152906 0.808622
21 1 0 3.305750 -0.005166 1.908061
22 1 0 1.031081 0.834821 2.722841
23 1 0 1.107864 -0.932531 2.516857
24 1 0 -0.848996 -2.382474 1.158626
25 1 0 -0.097724 -4.359765 0.300511
26 1 0 -0.702343 -3.469386 -1.115856
27 1 0 1.039968 -3.537168 -0.766419
28 1 0 -0.197348 -0.275024 -2.829869
29 1 0 -2.212789 -0.082650 -4.221818
30 1 0 -4.471912 -0.482154 -3.245071
31 8 0 -4.973197 -1.097774 -0.828663
32 1 0 -2.654924 -1.267348 0.564539
33 6 0 -5.171820 -1.438297 0.543389
34 1 0 -4.796159 -0.650947 1.206935
35 1 0 -4.687431 -2.390171 0.790909
36 1 0 -6.250085 -1.536633 0.670923
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534485 0.000000
3 C 2.532640 1.533157 0.000000
4 C 2.952901 2.541873 1.545712 0.000000
5 C 2.472780 2.916055 2.517826 1.516250 0.000000
6 C 1.559181 2.582682 3.047211 2.604348 1.560357
7 O 3.427297 4.033709 3.468233 2.396654 1.221508
8 N 2.478178 2.962479 3.542170 2.961177 2.431227
9 C 3.031950 3.602952 4.600095 4.323650 3.805464
10 C 2.582134 3.954251 4.456031 3.945005 2.560076
11 C 2.918442 4.448548 5.140804 4.959349 3.636737
12 C 4.320178 5.851509 6.506977 6.221841 4.806270
13 C 5.202974 6.686202 7.203020 6.634282 5.144251
14 C 5.021482 6.369147 6.731064 5.910576 4.441446
15 C 3.884539 5.114289 5.426304 4.566322 3.140896
16 H 1.094575 2.174033 3.484346 3.971532 3.442517
17 H 1.096531 2.155888 2.775413 3.301522 2.700668
18 H 2.155475 1.096423 2.166341 3.489726 3.900141
19 H 2.166412 1.095326 2.164743 2.845692 3.343809
20 H 2.825324 2.163785 1.098277 2.167076 2.822827
21 H 3.488160 2.179348 1.095564 2.169864 3.459398
22 H 3.920751 3.497006 2.197747 1.093294 2.128476
23 H 3.375884 2.831064 2.166225 1.095365 2.132005
24 H 3.362889 3.854633 4.166720 3.233444 2.604393
25 H 4.031902 4.366086 5.257862 4.862672 4.512451
26 H 3.383881 4.307339 5.338208 5.028085 4.215259
27 H 2.792017 3.158489 4.412094 4.509313 4.195789
28 H 2.533631 4.025883 4.862150 5.012697 3.892156
29 H 4.921098 6.445165 7.178289 7.060650 5.696412
30 H 6.261275 7.756603 8.273768 7.691459 6.191142
31 O 6.288375 7.559493 7.816135 6.824218 5.406311
32 H 4.236125 5.222516 5.352851 4.254666 2.983283
33 C 6.660462 7.736177 7.830692 6.637904 5.376014
34 H 6.440036 7.417153 7.308127 6.024119 4.814455
35 H 6.424200 7.408527 7.601662 6.420779 5.272432
36 H 7.746526 8.824744 8.895242 7.666560 6.428543
6 7 8 9 10
6 C 0.000000
7 O 2.443819 0.000000
8 N 1.483806 3.412381 0.000000
9 C 2.504412 4.746742 1.467046 0.000000
10 C 1.542020 2.803754 2.516392 3.061301 0.000000
11 C 2.584962 3.792485 3.653577 3.845445 1.398380
12 C 3.867911 4.716304 4.800054 4.848060 2.431445
13 C 4.366030 4.870583 5.088350 5.192266 2.825099
14 C 3.835410 4.136430 4.338720 4.637874 2.440885
15 C 2.536463 3.042501 3.021105 3.574634 1.408656
16 H 2.182229 4.357962 2.775247 2.759941 2.810249
17 H 2.169123 3.356468 3.415533 4.033309 2.781871
18 H 3.517252 4.936203 3.958213 4.367241 4.733496
19 H 2.850752 4.552589 2.645216 3.088160 4.283090
20 H 3.484895 3.483975 4.316970 5.375897 4.673199
21 H 4.025328 4.382479 4.257174 5.244383 5.490777
22 H 3.520829 2.502072 3.941922 5.353040 4.688035
23 H 2.861322 3.082463 2.631865 3.940834 4.266000
24 H 2.055452 3.338393 1.016235 2.033517 2.730091
25 H 3.412950 5.440011 2.084605 1.093495 3.978812
26 H 2.775349 4.968968 2.164023 1.100767 2.735480
27 H 2.864757 5.250464 2.113459 1.093880 3.594510
28 H 2.820002 4.211709 3.958060 4.072047 2.165290
29 H 4.739574 5.613472 5.713053 5.643437 3.410778
30 H 5.450921 5.832880 6.132890 6.159424 3.910344
31 O 4.982386 4.966735 5.279251 5.575449 3.720561
32 H 2.708983 2.889257 2.823025 3.591893 2.158464
33 C 5.187473 4.932612 5.217347 5.664339 4.253120
34 H 4.937565 4.214985 5.085968 5.804198 4.174183
35 H 4.935052 5.065341 4.668457 4.979403 4.184565
36 H 6.277674 5.920410 6.271606 6.659559 5.312044
11 12 13 14 15
11 C 0.000000
12 C 1.403363 0.000000
13 C 2.429223 1.388673 0.000000
14 C 2.793993 2.408565 1.404729 0.000000
15 C 2.412460 2.781268 2.427426 1.396902 0.000000
16 H 2.823784 4.137825 5.126324 5.119710 4.132554
17 H 2.773668 4.108361 5.117214 5.121256 4.131439
18 H 4.964697 6.340320 7.325394 7.173738 5.997018
19 H 4.927556 6.304216 7.033535 6.599174 5.303002
20 H 5.157542 6.469470 7.246861 6.910462 5.706029
21 H 6.205880 7.581937 8.266738 7.744877 6.408886
22 H 5.697315 6.878677 7.206089 6.433118 5.154344
23 H 5.413901 6.663980 6.974937 6.122736 4.734570
24 H 4.036987 5.005380 5.015688 4.029341 2.731776
25 H 4.851804 5.752826 5.927374 5.232886 4.219660
26 H 3.299203 4.073375 4.359936 3.945149 3.134914
27 H 4.115976 5.217885 5.800105 5.442152 4.396462
28 H 1.082878 2.143744 3.395926 3.876449 3.406004
29 H 2.157093 1.086342 2.143707 3.394143 3.867595
30 H 3.421461 2.165084 1.085366 2.154115 3.404599
31 O 4.161593 3.624823 2.348216 1.369840 2.446105
32 H 3.394542 3.864239 3.406193 2.149092 1.083069
33 C 5.054690 4.814378 3.665702 2.407283 2.844767
34 H 5.105165 5.043576 4.035771 2.732336 2.833710
35 H 5.117163 5.053112 4.041094 2.736182 2.839873
36 H 6.026679 5.629920 4.364856 3.277096 3.908228
16 17 18 19 20
16 H 0.000000
17 H 1.754260 0.000000
18 H 2.476432 2.469069 0.000000
19 H 2.508207 3.063377 1.763687 0.000000
20 H 3.803481 2.622067 2.458022 3.065994 0.000000
21 H 4.326778 3.791944 2.538668 2.476491 1.761141
22 H 4.979871 4.073785 4.329676 3.862380 2.472266
23 H 4.237681 3.996323 3.836921 2.697486 3.063405
24 H 3.719979 4.186289 4.896102 3.537701 4.925742
25 H 3.800379 5.066374 5.141592 3.649656 6.142232
26 H 2.939641 4.218585 5.005071 3.980544 5.977581
27 H 2.284380 3.823984 3.708144 2.576981 5.176591
28 H 2.288387 2.200831 4.326039 4.617627 4.785078
29 H 4.614117 4.579051 6.781323 6.958291 7.045552
30 H 6.136249 6.131132 8.366585 8.105463 8.282236
31 O 6.418552 6.428623 8.423886 7.714639 8.033685
32 H 4.618912 4.622035 6.212570 5.281220 5.757051
33 C 6.916335 6.932333 8.704360 7.773668 8.161598
34 H 6.863945 6.648220 8.413262 7.523807 7.587446
35 H 6.612989 6.863018 8.398119 7.299126 8.069822
36 H 7.981828 7.999747 9.794542 8.847602 9.215343
21 22 23 24 25
21 H 0.000000
22 H 2.558040 0.000000
23 H 2.461980 1.780971 0.000000
24 H 4.845118 4.041342 2.788625 0.000000
25 H 5.755900 5.841712 4.255768 2.282641 0.000000
26 H 6.099976 6.022172 4.786344 2.525104 1.778886
27 H 4.976109 5.593685 4.191497 2.933820 1.763334
28 H 5.898517 5.794255 5.542867 4.557859 5.147263
29 H 8.248375 7.719633 7.560342 6.008185 6.574091
30 H 9.342073 8.223948 8.033464 6.010763 6.836705
31 O 8.787743 7.238747 6.942558 4.754871 5.973764
32 H 6.239214 4.760674 4.252319 2.204046 4.021445
33 C 8.705481 6.956512 6.601879 4.467303 5.860070
34 H 8.157791 6.201791 6.054145 4.310524 6.054108
35 H 8.415891 6.843559 6.220052 3.856015 5.018486
36 H 9.756531 7.927770 7.609982 5.488630 6.779294
26 27 28 29 30
26 H 0.000000
27 H 1.778299 0.000000
28 H 3.660165 4.053438 0.000000
29 H 4.837193 5.869745 2.456935 0.000000
30 H 5.259920 6.771827 4.299673 2.493447 0.000000
31 O 4.893589 6.489427 5.243136 4.490416 2.543483
32 H 3.388992 4.536051 4.306552 4.950576 4.293146
33 C 5.182146 6.686342 6.121883 5.770688 3.969447
34 H 5.486190 6.803292 6.130756 6.038884 4.466988
35 H 4.547678 6.045160 6.143673 6.047804 4.469464
36 H 6.140485 7.694996 7.105127 6.507899 4.428187
31 32 33 34 35
31 O 0.000000
32 H 2.710010 0.000000
33 C 1.427562 2.522784 0.000000
34 H 2.091567 2.318946 1.096053 0.000000
35 H 2.091641 2.333036 1.096340 1.791591 0.000000
36 H 2.017870 3.606801 1.090225 1.784838 1.784604
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058988 1.233457 -0.085846
2 6 0 -3.497629 0.768737 0.176816
3 6 0 -3.865956 -0.429059 -0.706466
4 6 0 -2.840401 -1.575442 -0.553932
5 6 0 -1.429236 -1.060668 -0.760415
6 6 0 -0.998067 0.118883 0.165579
7 8 0 -0.702863 -1.506149 -1.635636
8 7 0 -1.140666 -0.380050 1.555691
9 6 0 -0.857497 0.587128 2.621809
10 6 0 0.438483 0.580976 -0.151630
11 6 0 0.737959 1.857247 -0.638370
12 6 0 2.069173 2.232988 -0.875252
13 6 0 3.113589 1.349808 -0.635248
14 6 0 2.823940 0.063764 -0.150011
15 6 0 1.500293 -0.312568 0.090133
16 1 0 -1.820965 2.107029 0.529225
17 1 0 -1.975401 1.558273 -1.129824
18 1 0 -4.181767 1.602045 -0.022424
19 1 0 -3.614045 0.500294 1.232337
20 1 0 -3.894405 -0.114352 -1.758303
21 1 0 -4.865997 -0.803039 -0.460870
22 1 0 -3.020997 -2.376332 -1.275910
23 1 0 -2.912971 -1.986928 0.458608
24 1 0 -0.538407 -1.188550 1.683543
25 1 0 -0.851578 0.050760 3.574703
26 1 0 0.105899 1.108159 2.511886
27 1 0 -1.649819 1.339509 2.673989
28 1 0 -0.046484 2.576772 -0.837258
29 1 0 2.286043 3.229677 -1.249040
30 1 0 4.147211 1.628304 -0.814375
31 8 0 3.906562 -0.750641 0.052813
32 1 0 1.285210 -1.310576 0.451736
33 6 0 3.687832 -2.074927 0.538978
34 1 0 3.072440 -2.657242 -0.156388
35 1 0 3.214071 -2.062300 1.527590
36 1 0 4.676051 -2.528780 0.616643
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000144 -0.000042 -0.000007 Ang= -0.02 deg.
Inv3: Mode=1 IEnd= 17251212.
NFock= 8 Conv=0.54D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000006298 0.000002496 -0.000005380
2 6 0.000008492 -0.000011136 -0.000003637
3 6 0.000003181 0.000007779 0.000005558
4 6 -0.000011956 -0.000000703 -0.000005158
5 6 0.000015408 -0.000015081 0.000002222
6 6 -0.000000516 0.000002375 0.000002229
7 8 -0.000005821 0.000006249 0.000003447
8 7 0.000002643 0.000009947 0.000004660
9 6 0.000001424 -0.000012193 -0.000015569
10 6 -0.000001073 0.000002229 0.000008683
11 6 -0.000005834 0.000000401 -0.000001383
12 6 -0.000000462 0.000006028 -0.000002695
13 6 0.000004989 0.000001671 0.000010501
14 6 -0.000015623 0.000007087 -0.000023291
15 6 0.000003051 -0.000001403 0.000004083
16 1 0.000000449 -0.000000477 0.000001818
17 1 0.000002384 -0.000000414 0.000004548
18 1 -0.000001755 0.000001362 0.000000870
19 1 -0.000002393 0.000000145 -0.000000270
20 1 -0.000000768 -0.000003952 0.000001315
21 1 -0.000001496 -0.000006841 0.000000155
22 1 0.000002575 -0.000004069 0.000002449
23 1 0.000001562 -0.000004662 0.000002079
24 1 -0.000000253 -0.000001947 -0.000002119
25 1 -0.000001975 0.000001049 -0.000002839
26 1 -0.000000824 0.000002809 0.000000355
27 1 -0.000001233 0.000001986 -0.000001232
28 1 -0.000001695 0.000001973 -0.000002162
29 1 0.000005637 0.000003908 0.000005387
30 1 -0.000003026 0.000002586 0.000006148
31 8 0.000015726 0.000002889 0.000002731
32 1 0.000001592 -0.000000943 -0.000003246
33 6 -0.000005157 -0.000001504 0.000001630
34 1 0.000000088 -0.000000259 -0.000000794
35 1 -0.000000538 0.000000752 -0.000002335
36 1 -0.000000506 -0.000000138 0.000001241
-------------------------------------------------------------------
Berny optimization.
GSVD: received Info= 1 from GESDD.
8 9 10 11 12
13
DE= 5.43D-09 DEPred=-3.46D-08 R=-1.57D-01
Trust test=-1.57D-01 RLast= 1.73D-03 DXMaxT set to 1.03D-01
ITU= -1 0 0 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00208 0.00273 0.00436 0.00453 0.00566
Eigenvalues --- 0.00636 0.01464 0.01551 0.01643 0.01674
Eigenvalues --- 0.01760 0.01921 0.01952 0.01978 0.02019
Eigenvalues --- 0.02213 0.02378 0.02394 0.02457 0.02582
Eigenvalues --- 0.03673 0.03960 0.04288 0.04709 0.04824
Eigenvalues --- 0.05139 0.05456 0.06035 0.06507 0.06884
Eigenvalues --- 0.07144 0.07500 0.08028 0.08055 0.08362
Eigenvalues --- 0.08649 0.08850 0.09487 0.10349 0.10594
Eigenvalues --- 0.10803 0.11599 0.12081 0.12595 0.13752
Eigenvalues --- 0.15767 0.15970 0.15994 0.16001 0.16001
Eigenvalues --- 0.16054 0.16059 0.16139 0.16586 0.16728
Eigenvalues --- 0.17726 0.20999 0.21506 0.21889 0.23378
Eigenvalues --- 0.23607 0.23821 0.25478 0.25769 0.26497
Eigenvalues --- 0.26615 0.27039 0.27268 0.28418 0.29935
Eigenvalues --- 0.30223 0.30647 0.32339 0.33001 0.34216
Eigenvalues --- 0.34362 0.34489 0.34531 0.34558 0.34586
Eigenvalues --- 0.34593 0.34606 0.34664 0.34691 0.34725
Eigenvalues --- 0.34741 0.34788 0.34851 0.35009 0.36185
Eigenvalues --- 0.38974 0.39657 0.39966 0.40254 0.41760
Eigenvalues --- 0.43931 0.45994 0.49212 0.52452 0.53559
Eigenvalues --- 0.55713 0.89517
DidBck=F Rises=F RFO-DIIS coefs: 1.14122 -0.10375 -0.06971 0.01550
0.01675
R1 2.89976 0.00000 0.00002 0.00000 0.00002 2.89977
R2 2.94642 0.00000 0.00001 -0.00001 -0.00001 2.94642
R3 2.06845 0.00000 0.00000 0.00000 0.00000 2.06844
R4 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07214
R5 2.89725 0.00000 0.00002 0.00001 0.00003 2.89727
R6 2.07194 0.00000 0.00000 0.00000 -0.00001 2.07193
R7 2.06987 0.00000 0.00000 0.00000 -0.00001 2.06986
R8 2.92097 0.00000 0.00001 0.00000 0.00001 2.92098
R9 2.07544 0.00000 0.00000 0.00000 -0.00001 2.07544
R10 2.07032 0.00000 0.00000 0.00000 -0.00001 2.07031
R11 2.86530 -0.00001 -0.00002 -0.00002 -0.00004 2.86526
R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603
R13 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994
R14 2.94865 0.00000 -0.00002 -0.00001 -0.00002 2.94862
R15 2.30832 0.00001 0.00001 0.00001 0.00002 2.30833
R16 2.80399 0.00000 -0.00001 0.00000 -0.00001 2.80397
R17 2.91400 0.00000 -0.00001 0.00001 0.00000 2.91400
R18 2.77232 0.00001 0.00002 0.00002 0.00004 2.77235
R19 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041
R20 2.06641 0.00000 0.00000 0.00000 0.00000 2.06640
R21 2.08015 0.00000 0.00000 0.00000 -0.00001 2.08014
R22 2.06713 0.00000 0.00000 0.00000 -0.00001 2.06713
R23 2.64256 0.00000 0.00000 0.00002 0.00001 2.64257
R24 2.66197 0.00000 0.00000 -0.00001 -0.00001 2.66197
R25 2.65197 -0.00001 -0.00001 -0.00001 -0.00002 2.65196
R26 2.04634 0.00000 -0.00001 0.00001 0.00000 2.04634
R27 2.62421 0.00000 0.00000 0.00001 0.00001 2.62422
R28 2.05289 0.00000 -0.00002 0.00000 -0.00002 2.05287
R29 2.65455 -0.00001 -0.00002 -0.00002 -0.00004 2.65451
R30 2.05105 0.00000 -0.00001 0.00001 0.00000 2.05104
R31 2.63976 0.00001 0.00001 0.00002 0.00003 2.63979
R32 2.58862 -0.00001 -0.00002 -0.00001 -0.00002 2.58860
R33 2.04670 0.00000 -0.00002 0.00000 -0.00001 2.04669
R34 2.69770 0.00000 0.00000 0.00000 0.00000 2.69770
R35 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124
R36 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178
R37 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023
A1 1.97560 0.00000 -0.00001 -0.00001 -0.00002 1.97558
A2 1.92772 0.00000 -0.00001 0.00000 -0.00001 1.92770
A3 1.90091 0.00000 -0.00001 -0.00001 -0.00002 1.90089
A4 1.90915 0.00000 -0.00001 0.00000 0.00000 1.90915
A5 1.88958 0.00000 0.00001 0.00001 0.00002 1.88960
A6 1.85668 0.00000 0.00002 0.00002 0.00003 1.85672
A7 1.94252 0.00000 0.00000 -0.00002 -0.00002 1.94250
A8 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046
A9 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646
A10 1.91684 0.00000 0.00000 -0.00001 -0.00001 1.91683
A11 1.91578 0.00000 -0.00001 0.00000 -0.00001 1.91577
A12 1.87032 0.00000 0.00001 0.00002 0.00004 1.87035
A13 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247
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26 H 0.000000
27 H 1.778310 0.000000
28 H 3.659968 4.053210 0.000000
29 H 4.836980 5.869488 2.456844 0.000000
30 H 5.259774 6.771697 4.299672 2.493546 0.000000
31 O 4.893462 6.489356 5.243101 4.490428 2.543419
32 H 3.388880 4.536030 4.306546 4.950563 4.293112
33 C 5.182084 6.686361 6.121894 5.770717 3.969387
34 H 5.486146 6.803346 6.130806 6.038928 4.466935
35 H 4.547642 6.045201 6.143669 6.047814 4.469408
36 H 6.140421 7.695012 7.105130 6.507924 4.428112
31 32 33 34 35
31 O 0.000000
32 H 2.710000 0.000000
33 C 1.427563 2.522825 0.000000
34 H 2.091557 2.319017 1.096052 0.000000
35 H 2.091635 2.333059 1.096338 1.791592 0.000000
36 H 2.017883 3.606845 1.090226 1.784838 1.784603
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058989 1.233442 -0.085952
2 6 0 -3.497629 0.768742 0.176804
3 6 0 -3.865972 -0.429124 -0.706401
4 6 0 -2.840401 -1.575495 -0.553818
5 6 0 -1.429261 -1.060726 -0.760346
6 6 0 -0.998080 0.118880 0.165555
7 8 0 -0.702911 -1.506237 -1.635582
8 7 0 -1.140719 -0.379912 1.555706
9 6 0 -0.857450 0.587379 2.621720
10 6 0 0.438481 0.580935 -0.151668
11 6 0 0.737979 1.857201 -0.638426
12 6 0 2.069179 2.232936 -0.875350
13 6 0 3.113596 1.349756 -0.635330
14 6 0 2.823954 0.063757 -0.150028
15 6 0 1.500298 -0.312576 0.090156
16 1 0 -1.820952 2.107058 0.529047
17 1 0 -1.975457 1.558150 -1.129963
18 1 0 -4.181773 1.602028 -0.022490
19 1 0 -3.613999 0.500354 1.232341
20 1 0 -3.894450 -0.114477 -1.758252
21 1 0 -4.865992 -0.803096 -0.460719
22 1 0 -3.021024 -2.376417 -1.275753
23 1 0 -2.912977 -1.986932 0.458744
24 1 0 -0.538495 -1.188425 1.683640
25 1 0 -0.851541 0.051103 3.574664
26 1 0 0.105987 1.108304 2.511696
27 1 0 -1.649719 1.339816 2.673822
28 1 0 -0.046440 2.576756 -0.837301
29 1 0 2.285990 3.229624 -1.249150
30 1 0 4.147232 1.628191 -0.814454
31 8 0 3.906556 -0.750643 0.052843
32 1 0 1.285218 -1.310553 0.451829
33 6 0 3.687881 -2.074909 0.539089
34 1 0 3.072510 -2.657278 -0.156249
35 1 0 3.214117 -2.062234 1.527696
36 1 0 4.676112 -2.528733 0.616786
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000032 -0.000002 0.000001 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 17251212.
NFock= 7 Conv=0.40D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001144 0.000000923 -0.000000915
2 6 0.000000600 -0.000001990 0.000000008
3 6 0.000001599 -0.000002574 0.000001097
4 6 -0.000001864 -0.000003341 -0.000000205
5 6 0.000002940 -0.000002513 -0.000000133
6 6 -0.000000682 0.000001054 0.000000112
7 8 -0.000000747 -0.000001353 0.000002221
8 7 -0.000001286 -0.000000336 0.000000588
9 6 -0.000000763 -0.000004169 -0.000005265
10 6 -0.000002067 -0.000000150 0.000000382
11 6 -0.000000102 0.000002901 0.000002340
12 6 -0.000001517 0.000002067 0.000002175
13 6 0.000002619 0.000003181 0.000000369
14 6 0.000000098 0.000001372 0.000002801
15 6 0.000000532 0.000003412 -0.000002491
16 1 0.000000021 0.000001322 -0.000000103
17 1 0.000000349 0.000000747 0.000000387
18 1 0.000000112 -0.000000294 0.000000059
19 1 -0.000000554 -0.000000940 -0.000001341
20 1 0.000000348 -0.000002294 0.000002390
21 1 0.000000253 -0.000003596 0.000001135
22 1 0.000000473 -0.000003926 0.000002312
23 1 0.000000745 -0.000003530 0.000000704
24 1 -0.000001141 -0.000002005 -0.000001050
25 1 -0.000000831 -0.000000513 -0.000003616
26 1 -0.000000128 0.000001288 -0.000001924
27 1 -0.000000904 0.000000265 -0.000002431
28 1 0.000001092 0.000003675 0.000000586
29 1 0.000000263 0.000005631 -0.000000189
30 1 -0.000001404 0.000004700 0.000000263
31 8 0.000000232 0.000002076 -0.000000549
32 1 -0.000000953 -0.000001097 0.000001725
33 6 0.000000946 0.000000327 -0.000000370
34 1 0.000000513 -0.000000488 0.000000914
35 1 -0.000000005 -0.000000276 -0.000001081
36 1 0.000000069 0.000000444 -0.000000908
-------------------------------------------------------------------
Berny optimization.
8 9 10 11 12
13 14
DE= -2.92D-08 DEPred=-3.95D-09 R= 7.40D+00
ITU= 0 -1 0 0 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00210 0.00279 0.00433 0.00452 0.00580
Eigenvalues --- 0.00643 0.01489 0.01552 0.01642 0.01687
Eigenvalues --- 0.01757 0.01921 0.01967 0.01978 0.02021
Eigenvalues --- 0.02213 0.02381 0.02404 0.02456 0.02600
Eigenvalues --- 0.03664 0.03946 0.04275 0.04717 0.04843
Eigenvalues --- 0.05208 0.05303 0.06040 0.06604 0.06892
Eigenvalues --- 0.07160 0.07506 0.08013 0.08060 0.08345
Eigenvalues --- 0.08527 0.08792 0.09498 0.10355 0.10627
Eigenvalues --- 0.10804 0.11553 0.12084 0.12232 0.13711
Eigenvalues --- 0.15376 0.15971 0.15995 0.16001 0.16001
Eigenvalues --- 0.16055 0.16065 0.16151 0.16608 0.16732
Eigenvalues --- 0.17707 0.20725 0.21070 0.21843 0.23465
Eigenvalues --- 0.23654 0.23965 0.25551 0.25851 0.26395
Eigenvalues --- 0.26619 0.27095 0.27420 0.28660 0.29882
Eigenvalues --- 0.30163 0.30655 0.32848 0.32949 0.33847
Eigenvalues --- 0.34367 0.34490 0.34547 0.34562 0.34579
Eigenvalues --- 0.34595 0.34607 0.34687 0.34704 0.34725
Eigenvalues --- 0.34751 0.34786 0.34867 0.34979 0.36130
Eigenvalues --- 0.38893 0.39685 0.39878 0.40433 0.42668
Eigenvalues --- 0.43905 0.46194 0.48907 0.52618 0.53551
Eigenvalues --- 0.55916 0.89219
0.01277
R1 2.89977 0.00000 0.00000 0.00000 0.00000 2.89978
R2 2.94642 0.00000 0.00000 0.00000 0.00001 2.94643
R3 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844
R4 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214
R5 2.89727 0.00000 0.00000 0.00000 0.00000 2.89727
R6 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193
R7 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986
R8 2.92098 0.00000 0.00000 0.00000 0.00000 2.92098
R9 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544
R10 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031
R11 2.86526 0.00000 0.00000 -0.00001 -0.00001 2.86526
R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603
R13 2.06994 0.00000 0.00000 0.00000 0.00000 2.06995
R14 2.94862 0.00000 0.00000 -0.00001 -0.00001 2.94862
R15 2.30833 0.00000 0.00000 0.00000 0.00000 2.30833
R16 2.80397 0.00000 0.00000 0.00001 0.00001 2.80398
R17 2.91400 0.00000 0.00000 0.00000 0.00000 2.91400
R18 2.77235 0.00000 0.00000 0.00001 0.00001 2.77236
R19 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041
R20 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640
R21 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014
R22 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713
R23 2.64257 0.00000 -0.00001 0.00000 0.00000 2.64257
R24 2.66197 0.00000 0.00000 -0.00001 0.00000 2.66196
R25 2.65196 0.00000 0.00000 0.00000 0.00000 2.65195
R26 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634
R27 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422
R28 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288
R29 2.65451 0.00000 0.00000 0.00000 0.00000 2.65451
R30 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104
R31 2.63979 0.00000 0.00000 0.00000 0.00000 2.63979
R32 2.58860 0.00000 0.00000 -0.00001 0.00000 2.58860
R33 2.04669 0.00000 0.00000 0.00001 0.00000 2.04669
R34 2.69770 0.00000 0.00000 0.00000 0.00000 2.69770
R35 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124
R36 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178
R37 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023
A1 1.97558 0.00000 0.00000 0.00000 0.00000 1.97559
A2 1.92770 0.00000 0.00000 -0.00001 -0.00001 1.92770
A3 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089
A4 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915
A5 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960
A6 1.85672 0.00000 0.00000 0.00000 0.00000 1.85671
A7 1.94250 0.00000 0.00000 0.00000 0.00000 1.94251
A8 1.90046 0.00000 0.00000 0.00000 0.00000 1.90045
A9 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646
A10 1.91683 0.00000 0.00000 0.00000 0.00000 1.91683
A11 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577
A12 1.87035 0.00000 0.00000 0.00001 0.00000 1.87036
A13 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247
A14 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145
A15 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A16 1.90098 0.00000 0.00000 0.00000 0.00000 1.90098
A17 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745
A18 1.86387 0.00000 0.00000 0.00000 0.00000 1.86388
A19 1.93079 0.00000 0.00000 0.00001 0.00000 1.93079
A20 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820
A21 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272
A22 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865
A23 1.89136 0.00000 0.00000 0.00000 0.00001 1.89137
A24 1.90107 0.00000 0.00000 -0.00001 -0.00001 1.90106
A25 2.01864 0.00000 0.00000 0.00001 0.00000 2.01864
A26 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608
A27 2.13718 0.00000 0.00000 0.00000 0.00000 2.13718
A28 1.83037 0.00000 0.00000 0.00001 0.00000 1.83037
A29 1.90288 0.00000 0.00001 0.00000 0.00001 1.90289
A30 1.96764 0.00000 0.00000 0.00000 0.00000 1.96765
A31 1.84964 0.00000 0.00000 -0.00001 -0.00001 1.84964
A32 1.94109 0.00000 -0.00001 -0.00001 -0.00001 1.94108
A33 1.96386 0.00000 0.00000 0.00000 0.00000 1.96386
A34 2.02703 0.00000 0.00001 0.00000 0.00001 2.02703
A35 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543
A36 1.89512 0.00000 0.00000 0.00000 0.00000 1.89512
A37 1.88696 0.00000 0.00000 0.00000 0.00000 1.88696
A38 1.99149 0.00000 0.00000 -0.00001 0.00000 1.99149
A39 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655
A40 1.89069 0.00000 0.00000 0.00000 0.00000 1.89069
A41 1.87523 0.00000 0.00000 0.00000 0.00000 1.87523
A42 1.88931 0.00000 0.00000 0.00001 0.00000 1.88932
A43 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672
A44 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786
A45 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829
A46 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167
A47 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208
A48 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943
A49 2.11060 0.00000 0.00000 0.00000 0.00000 2.11060
A50 2.08640 0.00000 0.00000 0.00000 0.00000 2.08639
A51 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619
A52 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931
A53 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301
A54 2.08087 0.00000 0.00000 0.00000 0.00000 2.08087
A55 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603
A56 2.01805 0.00000 0.00000 0.00001 0.00001 2.01806
A57 2.16910 0.00000 0.00000 -0.00001 -0.00001 2.16909
A58 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046
A59 2.08531 0.00000 0.00000 0.00001 0.00000 2.08531
A60 2.08728 0.00000 0.00000 -0.00001 0.00000 2.08728
A61 2.07247 0.00000 0.00000 -0.00001 -0.00001 2.07246
A62 1.94207 0.00000 0.00000 0.00000 0.00000 1.94207
A63 1.94187 0.00000 0.00000 0.00000 0.00000 1.94187
A64 1.84582 0.00000 -0.00001 0.00000 0.00000 1.84582
A65 1.91303 0.00000 0.00000 0.00000 0.00000 1.91302
A66 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023
A67 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949
D1 -1.02420 0.00000 0.00001 0.00000 0.00002 -1.02419
D2 -3.13966 0.00000 0.00001 0.00001 0.00002 -3.13964
D3 1.10068 0.00000 0.00001 0.00000 0.00001 1.10069
D4 3.11161 0.00000 0.00001 0.00001 0.00002 3.11162
D5 0.99615 0.00000 0.00001 0.00001 0.00002 0.99617
D6 -1.04670 0.00000 0.00001 0.00000 0.00002 -1.04668
D7 1.07858 0.00000 0.00001 0.00001 0.00002 1.07860
D8 -1.03688 0.00000 0.00001 0.00001 0.00003 -1.03685
D9 -3.07973 0.00000 0.00001 0.00001 0.00002 -3.07971
D10 0.98995 0.00000 -0.00001 -0.00001 -0.00002 0.98993
D11 -0.98455 0.00000 -0.00001 -0.00001 -0.00002 -0.98457
D12 3.10442 0.00000 -0.00002 -0.00001 -0.00003 3.10439
D13 -3.13563 0.00000 0.00000 -0.00002 -0.00002 -3.13565
D14 1.17306 0.00000 -0.00001 -0.00001 -0.00002 1.17303
D15 -1.02116 0.00000 -0.00002 -0.00002 -0.00003 -1.02120
D16 -1.11923 0.00000 -0.00001 -0.00002 -0.00002 -1.11926
D17 -3.09373 0.00000 -0.00002 -0.00001 -0.00003 -3.09376
D18 0.99523 0.00000 -0.00002 -0.00001 -0.00004 0.99520
D19 0.93934 0.00000 -0.00001 0.00000 -0.00001 0.93933
D20 -1.16359 0.00000 0.00000 0.00000 0.00000 -1.16359
D21 3.06685 0.00000 0.00000 0.00000 -0.00001 3.06685
D22 3.04519 0.00000 0.00000 0.00000 -0.00001 3.04518
D23 0.94227 0.00000 0.00000 0.00000 -0.00001 0.94226
D24 -1.11048 0.00000 0.00000 -0.00001 -0.00001 -1.11049
D25 -1.18595 0.00000 -0.00001 0.00000 0.00000 -1.18595
D26 2.99431 0.00000 0.00000 0.00000 0.00000 2.99431
D27 0.94157 0.00000 0.00000 0.00000 -0.00001 0.94156
D28 -0.90543 0.00000 -0.00001 0.00001 0.00000 -0.90543
D29 -3.00958 0.00000 0.00000 0.00000 0.00000 -3.00958
D30 1.17271 0.00000 -0.00001 0.00001 0.00001 1.17271
D31 1.20365 0.00000 -0.00001 0.00001 0.00000 1.20365
D32 -0.90050 0.00000 0.00000 0.00000 0.00000 -0.90050
D33 -3.00140 0.00000 -0.00001 0.00001 0.00001 -3.00139
D34 -3.04923 0.00000 -0.00001 0.00001 0.00000 -3.04923
D35 1.12981 0.00000 -0.00001 0.00001 0.00000 1.12981
D36 -0.97109 0.00000 -0.00001 0.00002 0.00001 -0.97108
D37 0.97802 0.00000 0.00002 -0.00002 0.00000 0.97802
D38 -2.11036 0.00000 0.00003 -0.00005 -0.00002 -2.11038
D39 3.11730 0.00000 0.00001 -0.00001 0.00000 3.11730
D40 0.02892 0.00000 0.00002 -0.00004 -0.00002 0.02890
D41 -1.10697 0.00000 0.00002 -0.00002 -0.00001 -1.10698
D42 2.08783 0.00000 0.00003 -0.00005 -0.00002 2.08781
D43 -0.98762 0.00000 -0.00001 0.00002 0.00001 -0.98761
D44 1.02424 0.00000 0.00000 0.00002 0.00002 1.02426
D45 -3.11947 0.00000 0.00000 0.00001 0.00001 -3.11946
D46 2.10039 0.00000 -0.00002 0.00005 0.00003 2.10042
D47 -2.17093 0.00000 -0.00001 0.00005 0.00004 -2.17089
D48 -0.03146 0.00000 -0.00001 0.00004 0.00003 -0.03143
D49 -1.12443 0.00000 0.00003 0.00000 0.00003 -1.12440
D50 3.00982 0.00000 0.00002 0.00000 0.00003 3.00984
D51 -3.08626 0.00000 0.00003 -0.00001 0.00002 -3.08624
D52 1.04799 0.00000 0.00002 0.00000 0.00002 1.04801
D53 1.07198 0.00000 0.00004 0.00001 0.00004 1.07202
D54 -1.07696 0.00000 0.00002 0.00001 0.00004 -1.07692
D55 -0.02163 0.00000 -0.00002 -0.00003 -0.00005 -0.02168
D56 3.09269 0.00000 -0.00001 -0.00002 -0.00002 3.09266
D57 2.02853 0.00000 -0.00003 -0.00002 -0.00005 2.02848
D58 -1.14034 0.00000 -0.00002 -0.00001 -0.00003 -1.14036
D59 -2.18252 0.00000 -0.00003 -0.00004 -0.00007 -2.18259
D60 0.93180 0.00000 -0.00002 -0.00002 -0.00004 0.93176
D61 -2.99302 0.00000 0.00001 0.00001 0.00002 -2.99300
D62 -0.88839 0.00000 0.00001 0.00001 0.00002 -0.88838
D63 1.24363 0.00000 0.00001 0.00001 0.00002 1.24365
D64 -0.83871 0.00000 0.00002 0.00000 0.00002 -0.83868
D65 1.26591 0.00000 0.00002 0.00000 0.00002 1.26593
D66 -2.88525 0.00000 0.00002 0.00000 0.00002 -2.88523
D67 3.11189 0.00000 0.00000 0.00000 0.00000 3.11190
D68 -0.02590 0.00000 0.00000 0.00000 0.00000 -0.02591
D69 -0.00242 0.00000 -0.00002 -0.00001 -0.00003 -0.00244
D70 -3.14021 0.00000 -0.00002 -0.00002 -0.00003 -3.14024
D71 -3.11596 0.00000 0.00000 0.00000 0.00000 -3.11596
D72 0.04339 0.00000 0.00000 -0.00002 -0.00002 0.04337
D73 -0.00040 0.00000 0.00002 0.00001 0.00003 -0.00037
D74 -3.12423 0.00000 0.00001 0.00000 0.00001 -3.12422
D75 0.00200 0.00000 0.00001 0.00000 0.00001 0.00201
D76 -3.13659 0.00000 0.00000 0.00000 -0.00001 -3.13660
D77 3.13989 0.00000 0.00001 0.00001 0.00002 3.13991
D78 0.00129 0.00000 0.00000 0.00000 0.00000 0.00130
D79 0.00126 0.00000 0.00000 0.00001 0.00001 0.00127
D80 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14157
D81 3.13986 0.00000 0.00001 0.00001 0.00002 3.13988
D82 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00296
D83 -0.00406 0.00000 0.00000 0.00000 -0.00001 -0.00407
D84 3.13438 0.00000 -0.00001 0.00000 0.00000 3.13438
D85 3.13874 0.00000 0.00000 0.00000 0.00001 3.13874
D86 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00600
D87 0.00366 0.00000 0.00000 -0.00001 -0.00001 0.00365
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D89 -3.13449 0.00000 0.00000 -0.00001 -0.00002 -3.13451
D90 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068
D91 -3.13640 0.00000 0.00000 -0.00001 -0.00001 -3.13641
D92 0.00190 0.00000 0.00000 0.00000 0.00000 0.00189
D93 1.06445 0.00000 0.00000 0.00000 0.00000 1.06446
D94 -1.07430 0.00000 0.00000 0.00001 0.00000 -1.07430
D95 3.13717 0.00000 0.00000 0.00001 0.00000 3.13717
RMS Force 0.000001 0.000010 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.306023 -0.759075 -0.848742
2 6 0 2.529639 -0.880391 0.069257
3 6 0 2.469393 0.136804 1.214815
4 6 0 1.137774 0.028581 1.992197
5 6 0 -0.042061 0.091030 1.041915
6 6 0 -0.045813 -0.970931 -0.101279
7 8 0 -0.899898 0.955504 1.136295
8 7 0 -0.025149 -2.293933 0.570217
9 6 0 0.048175 -3.464803 -0.310682
10 6 0 -1.270031 -0.795090 -1.022256
11 6 0 -1.163221 -0.454696 -2.374370
12 6 0 -2.312521 -0.343325 -3.171934
13 6 0 -3.575468 -0.565102 -2.638829
14 6 0 -3.694758 -0.903737 -1.280780
15 6 0 -2.552695 -1.018785 -0.484645
16 1 0 1.378025 -1.469996 -1.677897
17 1 0 1.296966 0.240871 -1.298627
18 1 0 3.436650 -0.717978 -0.524955
19 1 0 2.588107 -1.895074 0.477582
20 1 0 2.563007 1.152892 0.808606
21 1 0 3.305737 -0.005211 1.908078
22 1 0 1.031098 0.834880 2.722808
23 1 0 1.107865 -0.932476 2.516893
24 1 0 -0.848950 -2.382462 1.158648
25 1 0 -0.097769 -4.359741 0.300476
26 1 0 -0.702398 -3.469305 -1.115850
27 1 0 1.039934 -3.537157 -0.766471
28 1 0 -0.197374 -0.275069 -2.829887
29 1 0 -2.212723 -0.082654 -4.221798
30 1 0 -4.471949 -0.482143 -3.245011
31 8 0 -4.973177 -1.097781 -0.828660
32 1 0 -2.654930 -1.267390 0.564531
33 6 0 -5.171833 -1.438337 0.543379
34 1 0 -4.796199 -0.650987 1.206939
35 1 0 -4.687424 -2.390202 0.790885
36 1 0 -6.250098 -1.536701 0.670896
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534495 0.000000
3 C 2.532646 1.533172 0.000000
4 C 2.952904 2.541891 1.545718 0.000000
5 C 2.472771 2.916053 2.517815 1.516228 0.000000
6 C 1.559181 2.582680 3.047202 2.604331 1.560342
7 O 3.427279 4.033708 3.468220 2.396635 1.221517
8 N 2.478155 2.962432 3.542136 2.961163 2.431221
9 C 3.031939 3.602944 4.600109 4.323680 3.805471
10 C 2.582142 3.954259 4.456029 3.944982 2.560062
11 C 2.918451 4.448567 5.140817 4.959338 3.636731
12 C 4.320177 5.851519 6.506980 6.221824 4.806264
13 C 5.202979 6.686215 7.203026 6.634268 5.144253
14 C 5.021493 6.369164 6.731082 5.910580 4.441470
15 C 3.884549 5.114301 5.426317 4.566320 3.140916
16 H 1.094573 2.174028 3.484346 3.971529 3.442503
17 H 1.096527 2.155880 2.775392 3.301504 2.700663
18 H 2.155481 1.096420 2.166342 3.489733 3.900130
19 H 2.166418 1.095321 2.164747 2.845693 3.343780
20 H 2.825320 2.163790 1.098273 2.167083 2.822829
21 H 3.488155 2.179342 1.095561 2.169858 3.459372
22 H 3.920746 3.497014 2.197737 1.093294 2.128470
23 H 3.375920 2.831090 2.166223 1.095368 2.132008
24 H 3.362872 3.854588 4.166683 3.233420 2.604392
25 H 4.031889 4.366075 5.257875 4.862700 4.512450
26 H 3.383851 4.307322 5.338190 5.028060 4.215208
27 H 2.792008 3.158492 4.412124 4.509358 4.195798
28 H 2.533653 4.025922 4.862190 5.012715 3.892172
29 H 4.921039 6.445118 7.178240 7.060591 5.696368
30 H 6.261291 7.756624 8.273776 7.691435 6.191136
31 O 6.288361 7.559482 7.816127 6.824196 5.406314
32 H 4.236140 5.222530 5.352879 4.254689 2.983334
33 C 6.660482 7.736198 7.830723 6.637926 5.376063
34 H 6.440080 7.417199 7.308181 6.024158 4.814525
35 H 6.424202 7.408527 7.601678 6.420794 5.272468
36 H 7.746545 8.824765 8.895278 7.666589 6.428598
6 7 8 9 10
6 C 0.000000
7 O 2.443808 0.000000
8 N 1.483803 3.412399 0.000000
9 C 2.504413 4.746756 1.467070 0.000000
10 C 1.542020 2.803733 2.516393 3.061270 0.000000
11 C 2.584964 3.792462 3.653572 3.845391 1.398387
12 C 3.867916 4.716281 4.800066 4.848018 2.431459
13 C 4.366041 4.870573 5.088378 5.192237 2.825109
14 C 3.835431 4.136456 4.338762 4.637854 2.440889
15 C 2.536477 3.042532 3.021129 3.574604 1.408649
16 H 2.182225 4.357942 2.775210 2.759898 2.810260
17 H 2.169138 3.356449 3.415523 4.033303 2.781918
18 H 3.517249 4.936187 3.958168 4.367233 4.733508
19 H 2.850729 4.552567 2.645142 3.088149 4.283072
20 H 3.484889 3.483970 4.316941 5.375899 4.673207
21 H 4.025298 4.382463 4.257103 5.244367 5.490758
22 H 3.520818 2.502063 3.941926 5.353080 4.688016
23 H 2.861342 3.082471 2.631888 3.940914 4.266010
24 H 2.055448 3.338429 1.016236 2.033525 2.730092
25 H 3.412938 5.440021 2.084610 1.093494 3.978764
26 H 2.775308 4.968913 2.164021 1.100761 2.735396
27 H 2.864760 5.250473 2.113467 1.093876 3.594482
28 H 2.820017 4.211704 3.958053 4.071989 2.165305
29 H 4.739537 5.613417 5.713024 5.643352 3.410763
30 H 5.450931 5.832857 6.132910 6.159389 3.910353
31 O 4.982378 4.966753 5.279263 5.575399 3.720537
32 H 2.709001 2.889344 2.823043 3.591852 2.158451
33 C 5.187497 4.932692 5.217386 5.664315 4.253121
34 H 4.937607 4.215088 5.086020 5.804196 4.174199
35 H 4.935063 5.065413 4.668487 4.979369 4.184548
36 H 6.277698 5.920500 6.271644 6.659528 5.312045
11 12 13 14 15
11 C 0.000000
12 C 1.403354 0.000000
13 C 2.429210 1.388676 0.000000
14 C 2.793967 2.408549 1.404707 0.000000
15 C 2.412445 2.781268 2.427427 1.396916 0.000000
16 H 2.823799 4.137833 5.126336 5.119715 4.132554
17 H 2.773726 4.108401 5.117260 5.121304 4.131487
18 H 4.964723 6.340334 7.325410 7.173755 5.997030
19 H 4.927553 6.304209 7.033527 6.599164 5.302981
20 H 5.157562 6.469478 7.246874 6.910490 5.706057
21 H 6.205883 7.581931 8.266730 7.744875 6.408875
22 H 5.697303 6.878659 7.206077 6.433134 5.154357
23 H 5.413923 6.664000 6.974958 6.122771 4.734594
24 H 4.036987 5.005403 5.015728 4.029399 2.731808
25 H 4.851739 5.752770 5.927326 5.232845 4.219605
26 H 3.299105 4.073294 4.359861 3.945067 3.134815
27 H 4.115920 5.217832 5.800066 5.442125 4.396431
28 H 1.082878 2.143712 3.395901 3.876423 3.405996
29 H 2.157049 1.086335 2.143740 3.394141 3.867588
30 H 3.421469 2.165119 1.085365 2.154060 3.404577
31 O 4.161555 3.624808 2.348201 1.369826 2.446083
32 H 3.394526 3.864235 3.406187 2.149106 1.083064
33 C 5.054678 4.814382 3.665702 2.407302 2.844775
34 H 5.105177 5.043594 4.035776 2.732361 2.833733
35 H 5.117131 5.053099 4.041086 2.736194 2.839865
36 H 6.026665 5.629920 4.364851 3.277109 3.908235
16 17 18 19 20
16 H 0.000000
17 H 1.754276 0.000000
18 H 2.476438 2.469050 0.000000
19 H 2.508203 3.063368 1.763707 0.000000
20 H 3.803475 2.622036 2.458006 3.065991 0.000000
21 H 4.326764 3.791922 2.538667 2.476468 1.761161
22 H 4.979861 4.073754 4.329667 3.862378 2.472255
23 H 4.237709 3.996335 3.836938 2.697499 3.063403
24 H 3.719946 4.186291 4.896059 3.537620 4.925718
25 H 3.800336 5.066365 5.141585 3.649641 6.142235
26 H 2.939608 4.218563 5.005065 3.980534 5.977550
27 H 2.284329 3.823971 3.708146 2.577003 5.176599
28 H 2.288408 2.200910 4.326085 4.617648 4.785123
29 H 4.614068 4.579030 6.781276 6.958234 7.045505
30 H 6.136278 6.131194 8.366617 8.105459 8.282256
31 O 6.418530 6.428651 8.423876 7.714594 8.033694
32 H 4.618903 4.622088 6.212583 5.281192 5.757100
33 C 6.916337 6.932394 8.704380 7.773648 8.161651
34 H 6.863971 6.648303 8.413308 7.523808 7.587527
35 H 6.612968 6.863056 8.398116 7.299087 8.069856
36 H 7.981825 7.999809 9.794563 8.847579 9.215405
21 22 23 24 25
21 H 0.000000
22 H 2.558031 0.000000
23 H 2.461934 1.780966 0.000000
24 H 4.845038 4.041344 2.788622 0.000000
25 H 5.755882 5.841757 4.255844 2.282623 0.000000
26 H 6.099938 6.022151 4.786374 2.525083 1.778885
27 H 4.976116 5.593734 4.191594 2.933818 1.763346
28 H 5.898553 5.794269 5.542913 4.557858 5.147198
29 H 8.248320 7.719573 7.560322 6.008177 6.574000
30 H 9.342066 8.223925 8.033472 6.010786 6.836644
31 O 8.787712 7.238745 6.942559 4.754898 5.973688
32 H 6.239213 4.760725 4.252354 2.204071 4.021373
33 C 8.705484 6.956563 6.601913 4.467353 5.860011
34 H 8.157818 6.201859 6.054188 4.310582 6.054072
35 H 8.415874 6.843608 6.220084 3.856060 5.018419
36 H 9.756540 7.927834 7.610020 5.488680 6.779227
26 27 28 29 30
26 H 0.000000
27 H 1.778311 0.000000
28 H 3.660071 4.053373 0.000000
29 H 4.837086 5.869639 2.456842 0.000000
30 H 5.259846 6.771790 4.299675 2.493553 0.000000
31 O 4.893481 6.489371 5.243097 4.490432 2.543421
32 H 3.388878 4.536016 4.306549 4.950565 4.293109
33 C 5.182057 6.686315 6.121876 5.770713 3.969388
34 H 5.486116 6.803292 6.130781 6.038918 4.466934
35 H 4.547586 6.045122 6.143642 6.047803 4.469405
36 H 6.140390 7.694960 7.105115 6.507926 4.428118
31 32 33 34 35
31 O 0.000000
32 H 2.709985 0.000000
33 C 1.427563 2.522790 0.000000
34 H 2.091557 2.318981 1.096053 0.000000
35 H 2.091635 2.333018 1.096338 1.791592 0.000000
36 H 2.017881 3.606809 1.090225 1.784840 1.784603
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058989 1.233457 -0.085841
2 6 0 -3.497633 0.768733 0.176860
3 6 0 -3.865966 -0.429067 -0.706442
4 6 0 -2.840391 -1.575446 -0.553941
5 6 0 -1.429253 -1.060661 -0.760416
6 6 0 -0.998076 0.118872 0.165573
7 8 0 -0.702889 -1.506117 -1.635669
8 7 0 -1.140694 -0.380041 1.555686
9 6 0 -0.857454 0.587165 2.621791
10 6 0 0.438481 0.580946 -0.151634
11 6 0 0.737971 1.857225 -0.638362
12 6 0 2.069169 2.232973 -0.875274
13 6 0 3.113589 1.349790 -0.635284
14 6 0 2.823951 0.063772 -0.150032
15 6 0 1.500299 -0.312575 0.090140
16 1 0 -1.820962 2.107014 0.529246
17 1 0 -1.975450 1.558269 -1.129819
18 1 0 -4.181776 1.602032 -0.022382
19 1 0 -3.614015 0.500261 1.232373
20 1 0 -3.894436 -0.114339 -1.758268
21 1 0 -4.865985 -0.803063 -0.460794
22 1 0 -3.021007 -2.376313 -1.275940
23 1 0 -2.912980 -1.986967 0.458586
24 1 0 -0.538447 -1.188549 1.683550
25 1 0 -0.851507 0.050797 3.574682
26 1 0 0.105958 1.108141 2.511802
27 1 0 -1.649758 1.339560 2.673975
28 1 0 -0.046452 2.576778 -0.837227
29 1 0 2.285972 3.229671 -1.249056
30 1 0 4.147226 1.628229 -0.814403
31 8 0 3.906548 -0.750636 0.052813
32 1 0 1.285228 -1.310566 0.451784
33 6 0 3.687857 -2.074914 0.539018
34 1 0 3.072483 -2.657256 -0.156341
35 1 0 3.214086 -2.062264 1.527623
36 1 0 4.676083 -2.528748 0.616708
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000030 0.000000 -0.000001 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 17251212.
NFock= 6 Conv=0.47D-08 -V/T= 2.0096
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000377 -0.000000184 0.000000382
2 6 -0.000000645 -0.000000994 0.000000382
3 6 0.000000890 -0.000002887 0.000000774
4 6 -0.000000267 -0.000003100 0.000001086
5 6 0.000001164 -0.000001777 0.000001256
6 6 -0.000000441 0.000000321 -0.000000094
7 8 0.000000449 -0.000001385 0.000002473
8 7 0.000000496 -0.000000718 -0.000000863
9 6 -0.000000905 -0.000000798 -0.000003522
10 6 -0.000000287 0.000001188 -0.000000471
11 6 0.000000594 0.000002340 0.000001616
12 6 -0.000001081 0.000003608 0.000001359
13 6 0.000000714 0.000003945 -0.000000429
14 6 0.000000397 0.000000833 0.000002147
15 6 0.000000990 0.000000790 -0.000000929
16 1 -0.000000450 0.000001011 -0.000000932
17 1 0.000000086 0.000000554 0.000001440
18 1 0.000000057 -0.000000847 0.000000043
19 1 -0.000000211 -0.000001833 -0.000001163
20 1 0.000000641 -0.000002053 0.000002365
21 1 0.000000431 -0.000003375 0.000000980
22 1 0.000000591 -0.000003856 0.000002148
23 1 0.000000303 -0.000003543 0.000000029
24 1 -0.000000215 -0.000001612 -0.000001650
25 1 -0.000000813 -0.000000638 -0.000003657
26 1 -0.000000607 0.000001112 -0.000002664
27 1 -0.000000697 0.000000221 -0.000002765
28 1 0.000000449 0.000002636 0.000000802
29 1 -0.000000114 0.000004894 0.000000485
30 1 -0.000000356 0.000004481 0.000000423
31 8 -0.000001027 0.000002182 -0.000000186
32 1 -0.000000224 -0.000000416 0.000000156
33 6 -0.000000137 0.000000286 -0.000000116
34 1 0.000000127 -0.000000616 0.000000815
35 1 -0.000000281 -0.000000203 -0.000001205
36 1 0.000000003 0.000000434 -0.000000514
-------------------------------------------------------------------
Berny optimization.
8 9 10 11 12
13 14 15
DE= 1.80D-08 DEPred=-3.82D-10 R=-4.72D+01
Trust test=-4.72D+01 RLast= 2.08D-04 DXMaxT set to 5.13D-02
ITU= -1 0 -1 0 0 1 -1 1 1 1 -1 1 1 1 0
Eigenvalues --- 0.00210 0.00278 0.00436 0.00453 0.00610
Eigenvalues --- 0.00654 0.01511 0.01559 0.01673 0.01712
Eigenvalues --- 0.01757 0.01926 0.01966 0.01981 0.02020
Eigenvalues --- 0.02207 0.02381 0.02441 0.02471 0.02605
Eigenvalues --- 0.03663 0.03951 0.04268 0.04718 0.04859
Eigenvalues --- 0.05206 0.05461 0.06010 0.06671 0.06934
Eigenvalues --- 0.07155 0.07504 0.08031 0.08060 0.08373
Eigenvalues --- 0.08622 0.08811 0.09762 0.10364 0.10652
Eigenvalues --- 0.10802 0.11574 0.12094 0.12362 0.13684
Eigenvalues --- 0.15192 0.15974 0.15996 0.16000 0.16007
Eigenvalues --- 0.16060 0.16071 0.16139 0.16605 0.16714
Eigenvalues --- 0.17680 0.21065 0.21687 0.21968 0.23467
Eigenvalues --- 0.23757 0.23918 0.25579 0.25918 0.26379
Eigenvalues --- 0.26620 0.27102 0.27602 0.29191 0.29893
Eigenvalues --- 0.30155 0.30732 0.32772 0.33131 0.33404
Eigenvalues --- 0.34391 0.34489 0.34539 0.34576 0.34586
Eigenvalues --- 0.34592 0.34607 0.34677 0.34725 0.34739
Eigenvalues --- 0.34743 0.34850 0.34890 0.34952 0.36229
Eigenvalues --- 0.39055 0.39665 0.39795 0.40648 0.41888
Eigenvalues --- 0.43940 0.46475 0.49296 0.53008 0.53480
Eigenvalues --- 0.56744 0.89081
DidBck=F Rises=F RFO-DIIS coefs: 0.85391 0.13926 -0.00164 0.00612
0.00234
R1 2.89978 0.00000 0.00000 0.00000 0.00000 2.89978
R2 2.94643 0.00000 0.00000 0.00000 0.00000 2.94642
R3 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844
R4 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214
R5 2.89727 0.00000 0.00000 0.00000 0.00000 2.89727
R6 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193
R7 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986
R8 2.92098 0.00000 0.00000 0.00000 0.00000 2.92098
R9 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544
R10 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031
R11 2.86526 0.00000 0.00000 0.00000 0.00000 2.86526
R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603
R13 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995
R14 2.94862 0.00000 0.00000 0.00000 0.00000 2.94862
R15 2.30833 0.00000 0.00000 0.00000 0.00000 2.30833
R16 2.80398 0.00000 0.00000 0.00000 0.00000 2.80398
R17 2.91400 0.00000 0.00000 0.00000 0.00000 2.91400
R18 2.77236 0.00000 0.00000 0.00000 0.00000 2.77236
R19 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041
R20 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640
R21 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014
R22 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713
R23 2.64257 0.00000 0.00000 0.00000 0.00000 2.64257
R24 2.66196 0.00000 0.00000 0.00000 0.00000 2.66196
R25 2.65195 0.00000 0.00000 0.00000 0.00000 2.65196
R26 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634
R27 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422
R28 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288
R29 2.65451 0.00000 0.00000 0.00000 0.00000 2.65451
R30 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104
R31 2.63979 0.00000 0.00000 0.00000 0.00000 2.63979
R32 2.58860 0.00000 0.00000 0.00000 0.00000 2.58860
R33 2.04669 0.00000 0.00000 0.00000 0.00000 2.04670
R34 2.69770 0.00000 0.00000 0.00000 0.00000 2.69770
R35 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124
R36 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178
R37 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023
A1 1.97559 0.00000 0.00000 0.00000 0.00000 1.97559
A2 1.92770 0.00000 0.00000 0.00000 0.00000 1.92770
A3 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089
A4 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915
A5 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960
A6 1.85671 0.00000 0.00000 0.00000 0.00000 1.85671
A7 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251
A8 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045
A9 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646
A10 1.91683 0.00000 0.00000 0.00000 0.00000 1.91683
A11 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577
A12 1.87036 0.00000 0.00000 0.00000 0.00000 1.87036
A13 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247
A14 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145
A15 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A16 1.90098 0.00000 0.00000 0.00000 0.00000 1.90098
A17 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745
A18 1.86388 0.00000 0.00000 0.00000 0.00000 1.86388
A19 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079
A20 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820
A21 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272
A22 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865
A23 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137
A24 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106
A25 2.01864 0.00000 0.00000 0.00000 0.00000 2.01864
A26 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608
A27 2.13718 0.00000 0.00000 0.00000 0.00000 2.13718
A28 1.83037 0.00000 0.00000 0.00000 0.00000 1.83037
A29 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289
A30 1.96765 0.00000 0.00000 0.00000 0.00000 1.96764
A31 1.84964 0.00000 0.00000 0.00000 0.00000 1.84963
A32 1.94108 0.00000 0.00000 0.00000 0.00000 1.94108
A33 1.96386 0.00000 0.00000 0.00000 0.00000 1.96386
A34 2.02703 0.00000 0.00000 0.00000 0.00000 2.02703
A35 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543
A36 1.89512 0.00000 0.00000 0.00000 0.00000 1.89512
A37 1.88696 0.00000 0.00000 0.00000 0.00000 1.88696
A38 1.99149 0.00000 0.00000 0.00000 0.00000 1.99149
A39 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655
A40 1.89069 0.00000 0.00000 0.00000 0.00000 1.89069
A41 1.87523 0.00000 0.00000 0.00000 0.00000 1.87523
A42 1.88932 0.00000 0.00000 0.00000 0.00000 1.88932
A43 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672
A44 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786
A45 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829
A46 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167
A47 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208
A48 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943
A49 2.11060 0.00000 0.00000 0.00000 0.00000 2.11060
A50 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639
A51 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619
A52 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931
A53 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301
A54 2.08087 0.00000 0.00000 0.00000 0.00000 2.08087
A55 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603
A56 2.01806 0.00000 0.00000 0.00000 0.00000 2.01805
A57 2.16909 0.00000 0.00000 0.00000 0.00000 2.16909
A58 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046
A59 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531
A60 2.08728 0.00000 0.00000 0.00000 0.00000 2.08727
A61 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246
A62 1.94207 0.00000 0.00000 0.00000 0.00000 1.94207
A63 1.94187 0.00000 0.00000 0.00000 0.00000 1.94187
A64 1.84582 0.00000 0.00000 0.00000 0.00000 1.84582
A65 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302
A66 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023
A67 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949
D1 -1.02419 0.00000 0.00000 0.00000 0.00000 -1.02419
D2 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964
D3 1.10069 0.00000 0.00000 0.00000 0.00000 1.10069
D4 3.11162 0.00000 0.00000 0.00000 0.00000 3.11162
D5 0.99617 0.00000 0.00000 0.00000 0.00000 0.99617
D6 -1.04668 0.00000 0.00000 0.00000 0.00000 -1.04669
D7 1.07860 0.00000 0.00000 0.00000 -0.00001 1.07860
D8 -1.03685 0.00000 0.00000 0.00000 -0.00001 -1.03686
D9 -3.07971 0.00000 0.00000 0.00000 -0.00001 -3.07971
D10 0.98993 0.00000 0.00000 0.00000 0.00000 0.98994
D11 -0.98457 0.00000 0.00000 0.00000 0.00001 -0.98456
D12 3.10439 0.00000 0.00000 0.00000 0.00001 3.10440
D13 -3.13565 0.00000 0.00000 0.00000 0.00001 -3.13565
D14 1.17303 0.00000 0.00000 0.00001 0.00001 1.17304
D15 -1.02120 0.00000 0.00001 0.00001 0.00001 -1.02119
D16 -1.11926 0.00000 0.00000 0.00000 0.00000 -1.11925
D17 -3.09376 0.00000 0.00000 0.00000 0.00001 -3.09375
D18 0.99520 0.00000 0.00000 0.00000 0.00001 0.99521
D19 0.93933 0.00000 0.00000 0.00000 0.00000 0.93933
D20 -1.16359 0.00000 0.00000 0.00000 0.00000 -1.16359
D21 3.06685 0.00000 0.00000 0.00000 0.00000 3.06685
D22 3.04518 0.00000 0.00000 0.00000 0.00000 3.04518
D23 0.94226 0.00000 0.00000 0.00000 0.00000 0.94226
D24 -1.11049 0.00000 0.00000 0.00000 0.00000 -1.11049
D25 -1.18595 0.00000 0.00000 0.00000 0.00000 -1.18595
D26 2.99431 0.00000 0.00000 0.00000 0.00000 2.99431
D27 0.94156 0.00000 0.00000 0.00000 0.00000 0.94156
D28 -0.90543 0.00000 0.00000 0.00000 0.00000 -0.90543
D29 -3.00958 0.00000 0.00000 0.00000 0.00000 -3.00958
D30 1.17271 0.00000 0.00000 0.00001 0.00000 1.17272
D31 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365
D32 -0.90050 0.00000 0.00000 0.00000 0.00000 -0.90050
D33 -3.00139 0.00000 0.00000 0.00000 0.00000 -3.00139
D34 -3.04923 0.00000 0.00000 0.00000 0.00000 -3.04923
D35 1.12981 0.00000 0.00000 0.00000 0.00000 1.12981
D36 -0.97108 0.00000 0.00000 0.00000 0.00000 -0.97108
D37 0.97802 0.00000 0.00000 0.00000 0.00000 0.97802
D38 -2.11038 0.00000 0.00000 -0.00001 -0.00001 -2.11038
D39 3.11730 0.00000 0.00000 0.00000 0.00000 3.11730
D40 0.02890 0.00000 0.00000 -0.00001 -0.00001 0.02890
D41 -1.10698 0.00000 0.00000 0.00000 0.00000 -1.10698
D42 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780
D43 -0.98761 0.00000 0.00000 0.00000 0.00000 -0.98761
D44 1.02426 0.00000 0.00000 0.00000 0.00000 1.02426
D45 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946
D46 2.10042 0.00000 0.00000 0.00001 0.00000 2.10042
D47 -2.17089 0.00000 -0.00001 0.00001 0.00000 -2.17089
D48 -0.03143 0.00000 0.00000 0.00001 0.00000 -0.03143
D49 -1.12440 0.00000 0.00000 0.00000 0.00000 -1.12440
D50 3.00984 0.00000 0.00000 0.00001 0.00000 3.00985
D51 -3.08624 0.00000 0.00000 0.00000 0.00000 -3.08624
D52 1.04801 0.00000 0.00000 0.00001 0.00000 1.04801
D53 1.07202 0.00000 0.00000 0.00000 0.00000 1.07201
D54 -1.07692 0.00000 0.00000 0.00000 0.00000 -1.07692
D55 -0.02168 0.00000 0.00001 -0.00001 0.00000 -0.02168
D56 3.09266 0.00000 0.00000 0.00000 0.00000 3.09266
D57 2.02848 0.00000 0.00001 0.00000 0.00001 2.02849
D58 -1.14036 0.00000 0.00001 0.00000 0.00000 -1.14036
D59 -2.18259 0.00000 0.00001 0.00000 0.00001 -2.18258
D60 0.93176 0.00000 0.00001 0.00000 0.00000 0.93176
D61 -2.99300 0.00000 0.00000 0.00000 0.00001 -2.99299
D62 -0.88838 0.00000 0.00000 0.00000 0.00001 -0.88837
D63 1.24365 0.00000 0.00000 0.00001 0.00001 1.24366
D64 -0.83868 0.00000 0.00000 0.00000 0.00001 -0.83868
D65 1.26593 0.00000 0.00001 0.00000 0.00001 1.26594
D66 -2.88523 0.00000 0.00000 0.00000 0.00001 -2.88522
D67 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190
D68 -0.02591 0.00000 0.00000 0.00000 0.00000 -0.02590
D69 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244
D70 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024
D71 -3.11596 0.00000 0.00000 0.00000 0.00000 -3.11596
D72 0.04337 0.00000 0.00000 0.00000 0.00000 0.04338
D73 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038
D74 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12422
D75 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202
D76 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660
D77 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991
D78 0.00130 0.00000 0.00000 0.00000 0.00000 0.00129
D79 0.00127 0.00000 0.00000 0.00000 0.00000 0.00126
D80 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157
D81 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988
D82 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296
D83 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406
D84 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438
D85 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874
D86 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600
D87 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365
D88 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748
D89 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450
D90 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067
D91 -3.13641 0.00000 0.00000 0.00000 0.00000 -3.13641
D92 0.00189 0.00000 0.00000 -0.00001 -0.00001 0.00189
D93 1.06446 0.00000 0.00000 0.00000 0.00000 1.06446
D94 -1.07430 0.00000 0.00000 0.00000 0.00000 -1.07429
D95 3.13717 0.00000 0.00000 0.00000 0.00000 3.13718
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000028 0.000060 YES
RMS Displacement 0.000007 0.000040 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5345 -DE/DX = 0.0 !
! R2 R(1,6) 1.5592 -DE/DX = 0.0 !
! R3 R(1,16) 1.0946 -DE/DX = 0.0 !
! R4 R(1,17) 1.0965 -DE/DX = 0.0 !
! R5 R(2,3) 1.5332 -DE/DX = 0.0 !
! R6 R(2,18) 1.0964 -DE/DX = 0.0 !
! R7 R(2,19) 1.0953 -DE/DX = 0.0 !
! R8 R(3,4) 1.5457 -DE/DX = 0.0 !
! R9 R(3,20) 1.0983 -DE/DX = 0.0 !
! R10 R(3,21) 1.0956 -DE/DX = 0.0 !
! R11 R(4,5) 1.5162 -DE/DX = 0.0 !
! R12 R(4,22) 1.0933 -DE/DX = 0.0 !
! R13 R(4,23) 1.0954 -DE/DX = 0.0 !
! R14 R(5,6) 1.5603 -DE/DX = 0.0 !
! R15 R(5,7) 1.2215 -DE/DX = 0.0 !
! R16 R(6,8) 1.4838 -DE/DX = 0.0 !
! R17 R(6,10) 1.542 -DE/DX = 0.0 !
! R18 R(8,9) 1.4671 -DE/DX = 0.0 !
! R19 R(8,24) 1.0162 -DE/DX = 0.0 !
! R20 R(9,25) 1.0935 -DE/DX = 0.0 !
! R21 R(9,26) 1.1008 -DE/DX = 0.0 !
! R22 R(9,27) 1.0939 -DE/DX = 0.0 !
! R23 R(10,11) 1.3984 -DE/DX = 0.0 !
! R24 R(10,15) 1.4086 -DE/DX = 0.0 !
! R25 R(11,12) 1.4034 -DE/DX = 0.0 !
! R26 R(11,28) 1.0829 -DE/DX = 0.0 !
! R27 R(12,13) 1.3887 -DE/DX = 0.0 !
! R28 R(12,29) 1.0863 -DE/DX = 0.0 !
! R29 R(13,14) 1.4047 -DE/DX = 0.0 !
! R30 R(13,30) 1.0854 -DE/DX = 0.0 !
! R31 R(14,15) 1.3969 -DE/DX = 0.0 !
! R32 R(14,31) 1.3698 -DE/DX = 0.0 !
! R33 R(15,32) 1.0831 -DE/DX = 0.0 !
! R34 R(31,33) 1.4276 -DE/DX = 0.0 !
! R35 R(33,34) 1.0961 -DE/DX = 0.0 !
! R36 R(33,35) 1.0963 -DE/DX = 0.0 !
! R37 R(33,36) 1.0902 -DE/DX = 0.0 !
! A1 A(2,1,6) 113.1929 -DE/DX = 0.0 !
! A2 A(2,1,16) 110.4491 -DE/DX = 0.0 !
! A3 A(2,1,17) 108.9129 -DE/DX = 0.0 !
! A4 A(6,1,16) 109.386 -DE/DX = 0.0 !
! A5 A(6,1,17) 108.2663 -DE/DX = 0.0 !
! A6 A(16,1,17) 106.3819 -DE/DX = 0.0 !
! A7 A(1,2,3) 111.2974 -DE/DX = 0.0 !
! A8 A(1,2,18) 108.888 -DE/DX = 0.0 !
! A9 A(1,2,19) 109.8052 -DE/DX = 0.0 !
! A10 A(3,2,18) 109.8263 -DE/DX = 0.0 !
! A11 A(3,2,19) 109.7654 -DE/DX = 0.0 !
! A12 A(18,2,19) 107.1637 -DE/DX = 0.0 !
! A13 A(2,3,4) 111.2955 -DE/DX = 0.0 !
! A14 A(2,3,20) 109.5183 -DE/DX = 0.0 !
! A15 A(2,3,21) 110.9045 -DE/DX = 0.0 !
! A16 A(4,3,20) 108.9183 -DE/DX = 0.0 !
! A17 A(4,3,21) 109.2889 -DE/DX = 0.0 !
! A18 A(20,3,21) 106.7923 -DE/DX = 0.0 !
! A19 A(3,4,5) 110.6262 -DE/DX = 0.0 !
! A20 A(3,4,22) 111.6238 -DE/DX = 0.0 !
! A21 A(3,4,23) 109.0178 -DE/DX = 0.0 !
! A22 A(5,4,22) 108.2117 -DE/DX = 0.0 !
! A23 A(5,4,23) 108.3673 -DE/DX = 0.0 !
! A24 A(22,4,23) 108.9227 -DE/DX = 0.0 !
! A25 A(4,5,6) 115.6597 -DE/DX = 0.0 !
! A26 A(4,5,7) 121.8156 -DE/DX = 0.0 !
! A27 A(6,5,7) 122.4511 -DE/DX = 0.0 !
! A28 A(1,6,5) 104.8726 -DE/DX = 0.0 !
! A29 A(1,6,8) 109.0278 -DE/DX = 0.0 !
! A30 A(1,6,10) 112.7378 -DE/DX = 0.0 !
! A31 A(5,6,8) 105.9764 -DE/DX = 0.0 !
! A32 A(5,6,10) 111.2157 -DE/DX = 0.0 !
! A33 A(8,6,10) 112.5208 -DE/DX = 0.0 !
! A34 A(6,8,9) 116.1405 -DE/DX = 0.0 !
! A35 A(6,8,24) 109.1732 -DE/DX = 0.0 !
! A36 A(9,8,24) 108.5823 -DE/DX = 0.0 !
! A37 A(8,9,25) 108.1147 -DE/DX = 0.0 !
! A38 A(8,9,26) 114.1038 -DE/DX = 0.0 !
! A39 A(8,9,27) 110.3831 -DE/DX = 0.0 !
! A40 A(25,9,26) 108.3285 -DE/DX = 0.0 !
! A41 A(25,9,27) 107.4427 -DE/DX = 0.0 !
! A42 A(26,9,27) 108.2498 -DE/DX = 0.0 !
! A43 A(6,10,11) 122.9979 -DE/DX = 0.0 !
! A44 A(6,10,15) 118.4799 -DE/DX = 0.0 !
! A45 A(11,10,15) 118.5043 -DE/DX = 0.0 !
! A46 A(10,11,12) 120.4168 -DE/DX = 0.0 !
! A47 A(10,11,28) 121.0134 -DE/DX = 0.0 !
! A48 A(12,11,28) 118.5695 -DE/DX = 0.0 !
! A49 A(11,12,13) 120.9284 -DE/DX = 0.0 !
! A50 A(11,12,29) 119.5416 -DE/DX = 0.0 !
! A51 A(13,12,29) 119.5299 -DE/DX = 0.0 !
! A52 A(12,13,14) 119.1355 -DE/DX = 0.0 !
! A53 A(12,13,30) 121.6397 -DE/DX = 0.0 !
! A54 A(14,13,30) 119.2248 -DE/DX = 0.0 !
! A55 A(13,14,15) 120.0939 -DE/DX = 0.0 !
! A56 A(13,14,31) 115.6261 -DE/DX = 0.0 !
! A57 A(15,14,31) 124.2797 -DE/DX = 0.0 !
! A58 A(10,15,14) 120.9207 -DE/DX = 0.0 !
! A59 A(10,15,32) 119.4795 -DE/DX = 0.0 !
! A60 A(14,15,32) 119.5921 -DE/DX = 0.0 !
! A61 A(14,31,33) 118.7431 -DE/DX = 0.0 !
! A62 A(31,33,34) 111.2724 -DE/DX = 0.0 !
! A63 A(31,33,35) 111.2607 -DE/DX = 0.0 !
! A64 A(31,33,36) 105.7576 -DE/DX = 0.0 !
! A65 A(34,33,35) 109.6082 -DE/DX = 0.0 !
! A66 A(34,33,36) 109.4483 -DE/DX = 0.0 !
! A67 A(35,33,36) 109.4057 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -58.6815 -DE/DX = 0.0 !
! D2 D(6,1,2,18) -179.8881 -DE/DX = 0.0 !
! D3 D(6,1,2,19) 63.065 -DE/DX = 0.0 !
! D4 D(16,1,2,3) 178.2829 -DE/DX = 0.0 !
! D5 D(16,1,2,18) 57.0763 -DE/DX = 0.0 !
! D6 D(16,1,2,19) -59.9706 -DE/DX = 0.0 !
! D7 D(17,1,2,3) 61.7994 -DE/DX = 0.0 !
! D8 D(17,1,2,18) -59.4072 -DE/DX = 0.0 !
! D9 D(17,1,2,19) -176.4541 -DE/DX = 0.0 !
! D10 D(2,1,6,5) 56.719 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -56.4115 -DE/DX = 0.0 !
! D12 D(2,1,6,10) 177.8683 -DE/DX = 0.0 !
! D13 D(16,1,6,5) -179.6596 -DE/DX = 0.0 !
! D14 D(16,1,6,8) 67.2098 -DE/DX = 0.0 !
! D15 D(16,1,6,10) -58.5103 -DE/DX = 0.0 !
! D16 D(17,1,6,5) -64.1286 -DE/DX = 0.0 !
! D17 D(17,1,6,8) -177.2592 -DE/DX = 0.0 !
! D18 D(17,1,6,10) 57.0207 -DE/DX = 0.0 !
! D19 D(1,2,3,4) 53.8197 -DE/DX = 0.0 !
! D20 D(1,2,3,20) -66.669 -DE/DX = 0.0 !
! D21 D(1,2,3,21) 175.7173 -DE/DX = 0.0 !
! D22 D(18,2,3,4) 174.4762 -DE/DX = 0.0 !
! D23 D(18,2,3,20) 53.9875 -DE/DX = 0.0 !
! D24 D(18,2,3,21) -63.6262 -DE/DX = 0.0 !
! D25 D(19,2,3,4) -67.95 -DE/DX = 0.0 !
! D26 D(19,2,3,20) 171.5614 -DE/DX = 0.0 !
! D27 D(19,2,3,21) 53.9477 -DE/DX = 0.0 !
! D28 D(2,3,4,5) -51.8775 -DE/DX = 0.0 !
! D29 D(2,3,4,22) -172.4363 -DE/DX = 0.0 !
! D30 D(2,3,4,23) 67.1915 -DE/DX = 0.0 !
! D31 D(20,3,4,5) 68.964 -DE/DX = 0.0 !
! D32 D(20,3,4,22) -51.5948 -DE/DX = 0.0 !
! D33 D(20,3,4,23) -171.967 -DE/DX = 0.0 !
! D34 D(21,3,4,5) -174.7079 -DE/DX = 0.0 !
! D35 D(21,3,4,22) 64.7333 -DE/DX = 0.0 !
! D36 D(21,3,4,23) -55.6389 -DE/DX = 0.0 !
! D37 D(3,4,5,6) 56.0365 -DE/DX = 0.0 !
! D38 D(3,4,5,7) -120.9157 -DE/DX = 0.0 !
! D39 D(22,4,5,6) 178.6082 -DE/DX = 0.0 !
! D40 D(22,4,5,7) 1.6559 -DE/DX = 0.0 !
! D41 D(23,4,5,6) -63.4252 -DE/DX = 0.0 !
! D42 D(23,4,5,7) 119.6226 -DE/DX = 0.0 !
! D43 D(4,5,6,1) -56.5858 -DE/DX = 0.0 !
! D44 D(4,5,6,8) 58.686 -DE/DX = 0.0 !
! D45 D(4,5,6,10) -178.7317 -DE/DX = 0.0 !
! D46 D(7,5,6,1) 120.3451 -DE/DX = 0.0 !
! D47 D(7,5,6,8) -124.3831 -DE/DX = 0.0 !
! D48 D(7,5,6,10) -1.8008 -DE/DX = 0.0 !
! D49 D(1,6,8,9) -64.4236 -DE/DX = 0.0 !
! D50 D(1,6,8,24) 172.4513 -DE/DX = 0.0 !
! D51 D(5,6,8,9) -176.8285 -DE/DX = 0.0 !
! D52 D(5,6,8,24) 60.0464 -DE/DX = 0.0 !
! D53 D(10,6,8,9) 61.4221 -DE/DX = 0.0 !
! D54 D(10,6,8,24) -61.703 -DE/DX = 0.0 !
! D55 D(1,6,10,11) -1.2423 -DE/DX = 0.0 !
! D56 D(1,6,10,15) 177.1965 -DE/DX = 0.0 !
! D57 D(5,6,10,11) 116.2233 -DE/DX = 0.0 !
! D58 D(5,6,10,15) -65.3379 -DE/DX = 0.0 !
! D59 D(8,6,10,11) -125.0531 -DE/DX = 0.0 !
! D60 D(8,6,10,15) 53.3857 -DE/DX = 0.0 !
! D61 D(6,8,9,25) -171.486 -DE/DX = 0.0 !
! D62 D(6,8,9,26) -50.9002 -DE/DX = 0.0 !
! D63 D(6,8,9,27) 71.2558 -DE/DX = 0.0 !
! D64 D(24,8,9,25) -48.0531 -DE/DX = 0.0 !
! D65 D(24,8,9,26) 72.5327 -DE/DX = 0.0 !
! D66 D(24,8,9,27) -165.3113 -DE/DX = 0.0 !
! D67 D(6,10,11,12) 178.2985 -DE/DX = 0.0 !
! D68 D(6,10,11,28) -1.4843 -DE/DX = 0.0 !
! D69 D(15,10,11,12) -0.1399 -DE/DX = 0.0 !
! D70 D(15,10,11,28) -179.9227 -DE/DX = 0.0 !
! D71 D(6,10,15,14) -178.5315 -DE/DX = 0.0 !
! D72 D(6,10,15,32) 2.4851 -DE/DX = 0.0 !
! D73 D(11,10,15,14) -0.0214 -DE/DX = 0.0 !
! D74 D(11,10,15,32) -179.0049 -DE/DX = 0.0 !
! D75 D(10,11,12,13) 0.1154 -DE/DX = 0.0 !
! D76 D(10,11,12,29) -179.7138 -DE/DX = 0.0 !
! D77 D(28,11,12,13) 179.9034 -DE/DX = 0.0 !
! D78 D(28,11,12,29) 0.0742 -DE/DX = 0.0 !
! D79 D(11,12,13,14) 0.0727 -DE/DX = 0.0 !
! D80 D(11,12,13,30) -179.9987 -DE/DX = 0.0 !
! D81 D(29,12,13,14) 179.9019 -DE/DX = 0.0 !
! D82 D(29,12,13,30) -0.1696 -DE/DX = 0.0 !
! D83 D(12,13,14,15) -0.2331 -DE/DX = 0.0 !
! D84 D(12,13,14,31) 179.5868 -DE/DX = 0.0 !
! D85 D(30,13,14,15) 179.8366 -DE/DX = 0.0 !
! D86 D(30,13,14,31) -0.3435 -DE/DX = 0.0 !
! D87 D(13,14,15,10) 0.2093 -DE/DX = 0.0 !
! D88 D(13,14,15,32) 179.1916 -DE/DX = 0.0 !
! D89 D(31,14,15,10) -179.5941 -DE/DX = 0.0 !
! D90 D(31,14,15,32) -0.6118 -DE/DX = 0.0 !
! D91 D(13,14,31,33) -179.7028 -DE/DX = 0.0 !
! D92 D(15,14,31,33) 0.1086 -DE/DX = 0.0 !
! D93 D(14,31,33,34) 60.9888 -DE/DX = 0.0 !
! D94 D(14,31,33,35) -61.5526 -DE/DX = 0.0 !
! D95 D(14,31,33,36) 179.7468 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 1.306023 -0.759075 -0.848742
2 6 0 2.529639 -0.880391 0.069257
3 6 0 2.469393 0.136804 1.214815
4 6 0 1.137774 0.028581 1.992197
5 6 0 -0.042061 0.091030 1.041915
6 6 0 -0.045813 -0.970931 -0.101279
7 8 0 -0.899898 0.955504 1.136295
8 7 0 -0.025149 -2.293933 0.570217
9 6 0 0.048175 -3.464803 -0.310682
10 6 0 -1.270031 -0.795090 -1.022256
11 6 0 -1.163221 -0.454696 -2.374370
12 6 0 -2.312521 -0.343325 -3.171934
13 6 0 -3.575468 -0.565102 -2.638829
14 6 0 -3.694758 -0.903737 -1.280780
15 6 0 -2.552695 -1.018785 -0.484645
16 1 0 1.378025 -1.469996 -1.677897
17 1 0 1.296966 0.240871 -1.298627
18 1 0 3.436650 -0.717978 -0.524955
19 1 0 2.588107 -1.895074 0.477582
20 1 0 2.563007 1.152892 0.808606
21 1 0 3.305737 -0.005211 1.908078
22 1 0 1.031098 0.834880 2.722808
23 1 0 1.107865 -0.932476 2.516893
24 1 0 -0.848950 -2.382462 1.158648
25 1 0 -0.097769 -4.359741 0.300476
26 1 0 -0.702398 -3.469305 -1.115850
27 1 0 1.039934 -3.537157 -0.766471
28 1 0 -0.197374 -0.275069 -2.829887
29 1 0 -2.212723 -0.082654 -4.221798
30 1 0 -4.471949 -0.482143 -3.245011
31 8 0 -4.973177 -1.097781 -0.828660
32 1 0 -2.654930 -1.267390 0.564531
33 6 0 -5.171833 -1.438337 0.543379
34 1 0 -4.796199 -0.650987 1.206939
35 1 0 -4.687424 -2.390202 0.790885
36 1 0 -6.250098 -1.536701 0.670896
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534495 0.000000
3 C 2.532646 1.533172 0.000000
4 C 2.952904 2.541891 1.545718 0.000000
5 C 2.472771 2.916053 2.517815 1.516228 0.000000
6 C 1.559181 2.582680 3.047202 2.604331 1.560342
7 O 3.427279 4.033708 3.468220 2.396635 1.221517
8 N 2.478155 2.962432 3.542136 2.961163 2.431221
9 C 3.031939 3.602944 4.600109 4.323680 3.805471
10 C 2.582142 3.954259 4.456029 3.944982 2.560062
11 C 2.918451 4.448567 5.140817 4.959338 3.636731
12 C 4.320177 5.851519 6.506980 6.221824 4.806264
13 C 5.202979 6.686215 7.203026 6.634268 5.144253
14 C 5.021493 6.369164 6.731082 5.910580 4.441470
15 C 3.884549 5.114301 5.426317 4.566320 3.140916
16 H 1.094573 2.174028 3.484346 3.971529 3.442503
17 H 1.096527 2.155880 2.775392 3.301504 2.700663
18 H 2.155481 1.096420 2.166342 3.489733 3.900130
19 H 2.166418 1.095321 2.164747 2.845693 3.343780
20 H 2.825320 2.163790 1.098273 2.167083 2.822829
21 H 3.488155 2.179342 1.095561 2.169858 3.459372
22 H 3.920746 3.497014 2.197737 1.093294 2.128470
23 H 3.375920 2.831090 2.166223 1.095368 2.132008
24 H 3.362872 3.854588 4.166683 3.233420 2.604392
25 H 4.031889 4.366075 5.257875 4.862700 4.512450
26 H 3.383851 4.307322 5.338190 5.028060 4.215208
27 H 2.792008 3.158492 4.412124 4.509358 4.195798
28 H 2.533653 4.025922 4.862190 5.012715 3.892172
29 H 4.921039 6.445118 7.178240 7.060591 5.696368
30 H 6.261291 7.756624 8.273776 7.691435 6.191136
31 O 6.288361 7.559482 7.816127 6.824196 5.406314
32 H 4.236140 5.222530 5.352879 4.254689 2.983334
33 C 6.660482 7.736198 7.830723 6.637926 5.376063
34 H 6.440080 7.417199 7.308181 6.024158 4.814525
35 H 6.424202 7.408527 7.601678 6.420794 5.272468
36 H 7.746545 8.824765 8.895278 7.666589 6.428598
6 7 8 9 10
6 C 0.000000
7 O 2.443808 0.000000
8 N 1.483803 3.412399 0.000000
9 C 2.504413 4.746756 1.467070 0.000000
10 C 1.542020 2.803733 2.516393 3.061270 0.000000
11 C 2.584964 3.792462 3.653572 3.845391 1.398387
12 C 3.867916 4.716281 4.800066 4.848018 2.431459
13 C 4.366041 4.870573 5.088378 5.192237 2.825109
14 C 3.835431 4.136456 4.338762 4.637854 2.440889
15 C 2.536477 3.042532 3.021129 3.574604 1.408649
16 H 2.182225 4.357942 2.775210 2.759898 2.810260
17 H 2.169138 3.356449 3.415523 4.033303 2.781918
18 H 3.517249 4.936187 3.958168 4.367233 4.733508
19 H 2.850729 4.552567 2.645142 3.088149 4.283072
20 H 3.484889 3.483970 4.316941 5.375899 4.673207
21 H 4.025298 4.382463 4.257103 5.244367 5.490758
22 H 3.520818 2.502063 3.941926 5.353080 4.688016
23 H 2.861342 3.082471 2.631888 3.940914 4.266010
24 H 2.055448 3.338429 1.016236 2.033525 2.730092
25 H 3.412938 5.440021 2.084610 1.093494 3.978764
26 H 2.775308 4.968913 2.164021 1.100761 2.735396
27 H 2.864760 5.250473 2.113467 1.093876 3.594482
28 H 2.820017 4.211704 3.958053 4.071989 2.165305
29 H 4.739537 5.613417 5.713024 5.643352 3.410763
30 H 5.450931 5.832857 6.132910 6.159389 3.910353
31 O 4.982378 4.966753 5.279263 5.575399 3.720537
32 H 2.709001 2.889344 2.823043 3.591852 2.158451
33 C 5.187497 4.932692 5.217386 5.664315 4.253121
34 H 4.937607 4.215088 5.086020 5.804196 4.174199
35 H 4.935063 5.065413 4.668487 4.979369 4.184548
36 H 6.277698 5.920500 6.271644 6.659528 5.312045
11 12 13 14 15
11 C 0.000000
12 C 1.403354 0.000000
13 C 2.429210 1.388676 0.000000
14 C 2.793967 2.408549 1.404707 0.000000
15 C 2.412445 2.781268 2.427427 1.396916 0.000000
16 H 2.823799 4.137833 5.126336 5.119715 4.132554
17 H 2.773726 4.108401 5.117260 5.121304 4.131487
18 H 4.964723 6.340334 7.325410 7.173755 5.997030
19 H 4.927553 6.304209 7.033527 6.599164 5.302981
20 H 5.157562 6.469478 7.246874 6.910490 5.706057
21 H 6.205883 7.581931 8.266730 7.744875 6.408875
22 H 5.697303 6.878659 7.206077 6.433134 5.154357
23 H 5.413923 6.664000 6.974958 6.122771 4.734594
24 H 4.036987 5.005403 5.015728 4.029399 2.731808
25 H 4.851739 5.752770 5.927326 5.232845 4.219605
26 H 3.299105 4.073294 4.359861 3.945067 3.134815
27 H 4.115920 5.217832 5.800066 5.442125 4.396431
28 H 1.082878 2.143712 3.395901 3.876423 3.405996
29 H 2.157049 1.086335 2.143740 3.394141 3.867588
30 H 3.421469 2.165119 1.085365 2.154060 3.404577
31 O 4.161555 3.624808 2.348201 1.369826 2.446083
32 H 3.394526 3.864235 3.406187 2.149106 1.083064
33 C 5.054678 4.814382 3.665702 2.407302 2.844775
34 H 5.105177 5.043594 4.035776 2.732361 2.833733
35 H 5.117131 5.053099 4.041086 2.736194 2.839865
36 H 6.026665 5.629920 4.364851 3.277109 3.908235
16 17 18 19 20
16 H 0.000000
17 H 1.754276 0.000000
18 H 2.476438 2.469050 0.000000
19 H 2.508203 3.063368 1.763707 0.000000
20 H 3.803475 2.622036 2.458006 3.065991 0.000000
21 H 4.326764 3.791922 2.538667 2.476468 1.761161
22 H 4.979861 4.073754 4.329667 3.862378 2.472255
23 H 4.237709 3.996335 3.836938 2.697499 3.063403
24 H 3.719946 4.186291 4.896059 3.537620 4.925718
25 H 3.800336 5.066365 5.141585 3.649641 6.142235
26 H 2.939608 4.218563 5.005065 3.980534 5.977550
27 H 2.284329 3.823971 3.708146 2.577003 5.176599
28 H 2.288408 2.200910 4.326085 4.617648 4.785123
29 H 4.614068 4.579030 6.781276 6.958234 7.045505
30 H 6.136278 6.131194 8.366617 8.105459 8.282256
31 O 6.418530 6.428651 8.423876 7.714594 8.033694
32 H 4.618903 4.622088 6.212583 5.281192 5.757100
33 C 6.916337 6.932394 8.704380 7.773648 8.161651
34 H 6.863971 6.648303 8.413308 7.523808 7.587527
35 H 6.612968 6.863056 8.398116 7.299087 8.069856
36 H 7.981825 7.999809 9.794563 8.847579 9.215405
21 22 23 24 25
21 H 0.000000
22 H 2.558031 0.000000
23 H 2.461934 1.780966 0.000000
24 H 4.845038 4.041344 2.788622 0.000000
25 H 5.755882 5.841757 4.255844 2.282623 0.000000
26 H 6.099938 6.022151 4.786374 2.525083 1.778885
27 H 4.976116 5.593734 4.191594 2.933818 1.763346
28 H 5.898553 5.794269 5.542913 4.557858 5.147198
29 H 8.248320 7.719573 7.560322 6.008177 6.574000
30 H 9.342066 8.223925 8.033472 6.010786 6.836644
31 O 8.787712 7.238745 6.942559 4.754898 5.973688
32 H 6.239213 4.760725 4.252354 2.204071 4.021373
33 C 8.705484 6.956563 6.601913 4.467353 5.860011
34 H 8.157818 6.201859 6.054188 4.310582 6.054072
35 H 8.415874 6.843608 6.220084 3.856060 5.018419
36 H 9.756540 7.927834 7.610020 5.488680 6.779227
26 27 28 29 30
26 H 0.000000
27 H 1.778311 0.000000
28 H 3.660071 4.053373 0.000000
29 H 4.837086 5.869639 2.456842 0.000000
30 H 5.259846 6.771790 4.299675 2.493553 0.000000
31 O 4.893481 6.489371 5.243097 4.490432 2.543421
32 H 3.388878 4.536016 4.306549 4.950565 4.293109
33 C 5.182057 6.686315 6.121876 5.770713 3.969388
34 H 5.486116 6.803292 6.130781 6.038918 4.466934
35 H 4.547586 6.045122 6.143642 6.047803 4.469405
36 H 6.140390 7.694960 7.105115 6.507926 4.428118
31 32 33 34 35
31 O 0.000000
32 H 2.709985 0.000000
33 C 1.427563 2.522790 0.000000
34 H 2.091557 2.318981 1.096053 0.000000
35 H 2.091635 2.333018 1.096338 1.791592 0.000000
36 H 2.017881 3.606809 1.090225 1.784840 1.784603
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058989 1.233457 -0.085841
2 6 0 -3.497633 0.768733 0.176860
3 6 0 -3.865966 -0.429067 -0.706442
4 6 0 -2.840391 -1.575446 -0.553941
5 6 0 -1.429253 -1.060661 -0.760416
6 6 0 -0.998076 0.118872 0.165573
7 8 0 -0.702889 -1.506117 -1.635669
8 7 0 -1.140694 -0.380041 1.555686
9 6 0 -0.857454 0.587165 2.621791
10 6 0 0.438481 0.580946 -0.151634
11 6 0 0.737971 1.857225 -0.638362
12 6 0 2.069169 2.232973 -0.875274
13 6 0 3.113589 1.349790 -0.635284
14 6 0 2.823951 0.063772 -0.150032
15 6 0 1.500299 -0.312575 0.090140
16 1 0 -1.820962 2.107014 0.529246
17 1 0 -1.975450 1.558269 -1.129819
18 1 0 -4.181776 1.602032 -0.022382
19 1 0 -3.614015 0.500261 1.232373
20 1 0 -3.894436 -0.114339 -1.758268
21 1 0 -4.865985 -0.803063 -0.460794
22 1 0 -3.021007 -2.376313 -1.275940
23 1 0 -2.912980 -1.986967 0.458586
24 1 0 -0.538447 -1.188549 1.683550
25 1 0 -0.851507 0.050797 3.574682
26 1 0 0.105958 1.108141 2.511802
27 1 0 -1.649758 1.339560 2.673975
28 1 0 -0.046452 2.576778 -0.837227
29 1 0 2.285972 3.229671 -1.249056
30 1 0 4.147226 1.628229 -0.814403
31 8 0 3.906548 -0.750636 0.052813
32 1 0 1.285228 -1.310566 0.451784
33 6 0 3.687857 -2.074914 0.539018
34 1 0 3.072483 -2.657256 -0.156341
35 1 0 3.214086 -2.062264 1.527623
36 1 0 4.676083 -2.528748 0.616708
---------------------------------------------------------------------
**********************************************************************
**********************************************************************
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)
Alpha virt. eigenvalues -- -0.03671 -0.02122 -0.00360 0.00089 0.01107
1 2 3 4 5 6
1 C 9.990817 -1.746662 -0.281123 0.715111 -2.155676 -0.661719
2 C -1.746662 7.862957 0.102206 -0.245661 0.284921 -0.399372
3 C -0.281123 0.102206 5.709466 0.150382 -0.220718 0.266192
4 C 0.715111 -0.245661 0.150382 7.071800 -1.189225 -0.733918
5 C -2.155676 0.284921 -0.220718 -1.189225 10.484065 -1.536267
6 C -0.661719 -0.399372 0.266192 -0.733918 -1.536267 11.057009
7 O -0.057743 0.008436 -0.002980 -0.070796 0.533370 -0.081460
8 N -0.011750 0.163703 -0.172773 0.047903 0.104038 -0.400953
9 C 0.154968 0.065896 -0.064095 0.051841 -0.244138 -0.332794
10 C -0.611745 -0.275836 0.136026 -0.408571 0.027524 1.612958
11 C 0.859164 -0.214409 0.162813 -0.046665 0.059108 -1.424428
12 C -0.513348 -0.186291 -0.013912 -0.008795 0.026910 0.176592
13 C 0.047311 0.003835 0.013300 -0.013830 0.143245 -0.559495
14 C -0.048022 0.109145 -0.056820 0.153316 -0.340313 -0.488135
15 C -0.363119 0.021913 -0.076040 0.076781 0.311126 -0.653581
16 H 0.332691 0.065017 0.018173 -0.004132 -0.004304 -0.070585
17 H 0.334013 0.060655 -0.035625 -0.007835 0.027169 -0.051386
18 H -0.176254 0.459086 -0.028566 0.024589 0.022138 0.037040
19 H -0.136176 0.538678 -0.076334 -0.010102 0.035363 -0.049180
20 H 0.008908 -0.043062 0.391792 -0.072642 0.044142 -0.012465
21 H 0.076237 -0.071565 0.371503 -0.031838 0.016106 -0.031686
22 H 0.013768 0.025866 -0.023657 0.394987 -0.079823 0.013971
23 H -0.024549 0.021368 -0.051014 0.395340 -0.027695 0.008520
24 H 0.020956 -0.006546 0.007758 0.003519 -0.081456 0.174377
25 H -0.006320 0.002919 -0.001072 0.000654 0.002313 -0.044783
26 H -0.040879 -0.003496 0.001690 -0.011202 0.022850 0.058534
27 H 0.044847 0.001353 0.000304 0.007812 -0.018704 -0.004939
28 H 0.003736 0.015637 -0.003099 0.005376 0.008918 -0.019732
29 H -0.004558 -0.000244 -0.000007 -0.000063 0.000519 -0.002336
30 H 0.000585 0.000019 0.000004 -0.000001 0.000274 0.000654
31 O 0.001886 -0.000170 0.000133 0.001347 -0.002146 0.002739
32 H 0.013317 0.002126 -0.000360 -0.003905 -0.045796 0.095744
33 C 0.002959 -0.000342 -0.000004 0.002528 -0.008411 -0.020328
34 H 0.000047 0.000077 0.000002 -0.000557 0.001681 0.002813
35 H -0.000148 -0.000053 -0.000030 0.000425 -0.002278 0.002058
36 H 0.000017 -0.000001 0.000001 0.000000 0.000126 -0.001789
7 8 9 10 11 12
1 C -0.057743 -0.011750 0.154968 -0.611745 0.859164 -0.513348
2 C 0.008436 0.163703 0.065896 -0.275836 -0.214409 -0.186291
3 C -0.002980 -0.172773 -0.064095 0.136026 0.162813 -0.013912
4 C -0.070796 0.047903 0.051841 -0.408571 -0.046665 -0.008795
5 C 0.533370 0.104038 -0.244138 0.027524 0.059108 0.026910
6 C -0.081460 -0.400953 -0.332794 1.612958 -1.424428 0.176592
7 O 8.119125 -0.033502 -0.007411 0.198180 0.037201 -0.013970
8 N -0.033502 7.553809 0.280037 -0.688258 -0.541438 0.122814
9 C -0.007411 0.280037 5.240404 -0.142573 -0.117216 -0.020203
10 C 0.198180 -0.688258 -0.142573 9.348916 -3.317017 1.776105
11 C 0.037201 -0.541438 -0.117216 -3.317017 20.620519 -8.541040
12 C -0.013970 0.122814 -0.020203 1.776105 -8.541040 12.630376
13 C 0.003370 -0.051265 -0.032546 -0.537308 0.768820 -0.506082
14 C -0.134637 0.623046 0.115763 -2.281865 -2.445059 0.941162
15 C -0.080132 0.214322 0.033634 1.025056 -0.332171 0.423218
16 H -0.000322 -0.009952 0.003721 -0.028644 0.001969 0.001666
17 H -0.000251 0.025965 0.006125 -0.059005 0.013133 -0.014833
18 H -0.000102 -0.006412 -0.003120 0.005208 -0.006240 -0.002523
19 H -0.000218 0.025755 0.002956 -0.008586 -0.007227 -0.000454
20 H 0.001023 0.001392 0.000550 -0.005190 -0.001616 -0.000910
21 H -0.000365 0.005175 0.000701 -0.003892 -0.001293 0.000106
22 H -0.008194 -0.004378 -0.000505 0.004822 -0.001022 -0.000525
23 H 0.003798 0.010692 0.003413 -0.006651 -0.008482 -0.000913
24 H 0.001435 0.250701 -0.053030 0.020674 -0.013967 0.001665
25 H 0.000011 -0.032025 0.418603 -0.001384 0.010196 0.002362
26 H 0.000049 -0.116322 0.418005 0.032300 0.051110 -0.026141
27 H 0.000010 -0.054083 0.427442 -0.007658 -0.031038 -0.004187
28 H -0.000397 0.003771 0.002309 -0.067528 0.208629 0.079985
29 H -0.000033 -0.000105 -0.000321 -0.019981 -0.028804 0.359646
30 H -0.000015 -0.000077 -0.000045 -0.002248 0.071563 -0.062299
31 O -0.000160 -0.001759 -0.000216 -0.025800 0.005385 0.009632
32 H 0.001772 0.001002 0.004582 0.045712 0.019149 -0.034014
33 C 0.000636 0.001035 0.000957 -0.021599 0.085287 -0.045747
34 H 0.000222 -0.000123 -0.000177 0.013084 0.003793 -0.002710
35 H 0.000033 0.001146 0.000316 0.013805 -0.003387 0.002140
36 H -0.000014 -0.000024 0.000001 -0.009512 -0.000042 0.001985
13 14 15 16 17 18
1 C 0.047311 -0.048022 -0.363119 0.332691 0.334013 -0.176254
2 C 0.003835 0.109145 0.021913 0.065017 0.060655 0.459086
3 C 0.013300 -0.056820 -0.076040 0.018173 -0.035625 -0.028566
4 C -0.013830 0.153316 0.076781 -0.004132 -0.007835 0.024589
5 C 0.143245 -0.340313 0.311126 -0.004304 0.027169 0.022138
6 C -0.559495 -0.488135 -0.653581 -0.070585 -0.051386 0.037040
7 O 0.003370 -0.134637 -0.080132 -0.000322 -0.000251 -0.000102
8 N -0.051265 0.623046 0.214322 -0.009952 0.025965 -0.006412
9 C -0.032546 0.115763 0.033634 0.003721 0.006125 -0.003120
10 C -0.537308 -2.281865 1.025056 -0.028644 -0.059005 0.005208
11 C 0.768820 -2.445059 -0.332171 0.001969 0.013133 -0.006240
12 C -0.506082 0.941162 0.423218 0.001666 -0.014833 -0.002523
13 C 9.706030 0.135104 -2.676846 0.004860 0.002100 -0.000024
14 C 0.135104 14.048206 -4.269812 0.003038 0.002030 -0.000135
15 C -2.676846 -4.269812 11.861627 0.007946 0.003164 -0.001746
16 H 0.004860 0.003038 0.007946 0.555397 -0.030589 -0.003488
17 H 0.002100 0.002030 0.003164 -0.030589 0.559505 -0.004532
18 H -0.000024 -0.000135 -0.001746 -0.003488 -0.004532 0.581763
19 H -0.000114 0.000696 0.002355 -0.003742 0.004887 -0.030965
20 H -0.000012 -0.000279 -0.002856 0.000005 0.003436 -0.005083
21 H -0.000032 0.000090 0.000555 -0.000160 0.000061 -0.002043
22 H 0.000013 -0.000993 -0.008782 0.000009 -0.000054 -0.000126
23 H -0.000115 0.000438 -0.002459 -0.000023 0.000061 0.000007
24 H -0.003124 -0.021241 -0.024508 -0.000068 -0.000192 0.000009
25 H 0.000929 0.001231 0.010888 0.000070 -0.000001 0.000000
26 H -0.005724 -0.034792 -0.009530 -0.000497 0.000026 0.000004
27 H -0.000498 0.002998 -0.004041 -0.000786 0.000066 -0.000031
28 H -0.017613 0.043456 0.035339 -0.000269 -0.000822 0.000004
29 H -0.020748 0.033177 -0.003106 0.000000 -0.000001 0.000000
30 H 0.365004 -0.061628 0.010573 0.000000 0.000000 0.000000
31 O -0.591492 0.342300 0.220578 0.000002 0.000000 0.000000
32 H 0.010186 -0.209136 0.393968 -0.000004 -0.000012 0.000000
33 C -0.001109 -0.042875 -0.095731 -0.000015 -0.000018 0.000001
34 H -0.032770 -0.089714 0.090150 0.000000 0.000000 0.000000
35 H -0.035602 -0.089006 0.098762 0.000000 0.000000 0.000000
36 H 0.042417 0.089383 -0.109671 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.136176 0.008908 0.076237 0.013768 -0.024549 0.020956
2 C 0.538678 -0.043062 -0.071565 0.025866 0.021368 -0.006546
3 C -0.076334 0.391792 0.371503 -0.023657 -0.051014 0.007758
4 C -0.010102 -0.072642 -0.031838 0.394987 0.395340 0.003519
5 C 0.035363 0.044142 0.016106 -0.079823 -0.027695 -0.081456
6 C -0.049180 -0.012465 -0.031686 0.013971 0.008520 0.174377
7 O -0.000218 0.001023 -0.000365 -0.008194 0.003798 0.001435
8 N 0.025755 0.001392 0.005175 -0.004378 0.010692 0.250701
9 C 0.002956 0.000550 0.000701 -0.000505 0.003413 -0.053030
10 C -0.008586 -0.005190 -0.003892 0.004822 -0.006651 0.020674
11 C -0.007227 -0.001616 -0.001293 -0.001022 -0.008482 -0.013967
12 C -0.000454 -0.000910 0.000106 -0.000525 -0.000913 0.001665
13 C -0.000114 -0.000012 -0.000032 0.000013 -0.000115 -0.003124
14 C 0.000696 -0.000279 0.000090 -0.000993 0.000438 -0.021241
15 C 0.002355 -0.002856 0.000555 -0.008782 -0.002459 -0.024508
16 H -0.003742 0.000005 -0.000160 0.000009 -0.000023 -0.000068
17 H 0.004887 0.003436 0.000061 -0.000054 0.000061 -0.000192
18 H -0.030965 -0.005083 -0.002043 -0.000126 0.000007 0.000009
19 H 0.552025 0.004954 -0.004406 -0.000022 0.002583 -0.000128
20 H 0.004954 0.569267 -0.031386 -0.004802 0.004793 -0.000001
21 H -0.004406 -0.031386 0.567554 -0.001756 -0.006383 -0.000002
22 H -0.000022 -0.004802 -0.001756 0.549228 -0.026862 0.000008
23 H 0.002583 0.004793 -0.006383 -0.026862 0.523968 -0.000207
24 H -0.000128 -0.000001 -0.000002 0.000008 -0.000207 0.433543
25 H -0.000052 0.000000 0.000000 0.000000 -0.000018 -0.005684
26 H 0.000036 0.000000 0.000000 0.000000 -0.000001 -0.002498
27 H 0.001105 0.000000 0.000001 -0.000001 0.000004 0.004803
28 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000011
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 -0.000056
32 H -0.000001 0.000000 0.000000 0.000003 0.000005 0.002795
33 C -0.000007 -0.000004 -0.000001 0.000000 -0.000060 -0.000473
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C -0.006320 -0.040879 0.044847 0.003736 -0.004558 0.000585
2 C 0.002919 -0.003496 0.001353 0.015637 -0.000244 0.000019
3 C -0.001072 0.001690 0.000304 -0.003099 -0.000007 0.000004
4 C 0.000654 -0.011202 0.007812 0.005376 -0.000063 -0.000001
5 C 0.002313 0.022850 -0.018704 0.008918 0.000519 0.000274
6 C -0.044783 0.058534 -0.004939 -0.019732 -0.002336 0.000654
7 O 0.000011 0.000049 0.000010 -0.000397 -0.000033 -0.000015
8 N -0.032025 -0.116322 -0.054083 0.003771 -0.000105 -0.000077
9 C 0.418603 0.418005 0.427442 0.002309 -0.000321 -0.000045
10 C -0.001384 0.032300 -0.007658 -0.067528 -0.019981 -0.002248
11 C 0.010196 0.051110 -0.031038 0.208629 -0.028804 0.071563
12 C 0.002362 -0.026141 -0.004187 0.079985 0.359646 -0.062299
13 C 0.000929 -0.005724 -0.000498 -0.017613 -0.020748 0.365004
14 C 0.001231 -0.034792 0.002998 0.043456 0.033177 -0.061628
15 C 0.010888 -0.009530 -0.004041 0.035339 -0.003106 0.010573
16 H 0.000070 -0.000497 -0.000786 -0.000269 0.000000 0.000000
17 H -0.000001 0.000026 0.000066 -0.000822 -0.000001 0.000000
18 H 0.000000 0.000004 -0.000031 0.000004 0.000000 0.000000
19 H -0.000052 0.000036 0.001105 -0.000002 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
23 H -0.000018 -0.000001 0.000004 0.000000 0.000000 0.000000
24 H -0.005684 -0.002498 0.004803 -0.000011 0.000000 0.000000
25 H 0.552432 -0.031101 -0.022828 0.000001 0.000000 0.000000
26 H -0.031101 0.597520 -0.041905 -0.000103 -0.000007 0.000000
27 H -0.022828 -0.041905 0.554903 0.000011 0.000000 0.000000
28 H 0.000001 -0.000103 0.000011 0.580657 -0.005674 -0.000139
29 H 0.000000 -0.000007 0.000000 -0.005674 0.557536 -0.004966
30 H 0.000000 0.000000 0.000000 -0.000139 -0.004966 0.555221
31 O 0.000006 0.000002 -0.000002 0.000111 -0.000575 -0.008698
32 H -0.000014 -0.000132 -0.000010 -0.000156 0.000016 -0.000156
33 C 0.000034 -0.000002 -0.000053 0.000254 0.000404 -0.003875
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003
35 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000002
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015
31 32 33 34 35 36
1 C 0.001886 0.013317 0.002959 0.000047 -0.000148 0.000017
2 C -0.000170 0.002126 -0.000342 0.000077 -0.000053 -0.000001
3 C 0.000133 -0.000360 -0.000004 0.000002 -0.000030 0.000001
4 C 0.001347 -0.003905 0.002528 -0.000557 0.000425 0.000000
5 C -0.002146 -0.045796 -0.008411 0.001681 -0.002278 0.000126
6 C 0.002739 0.095744 -0.020328 0.002813 0.002058 -0.001789
7 O -0.000160 0.001772 0.000636 0.000222 0.000033 -0.000014
8 N -0.001759 0.001002 0.001035 -0.000123 0.001146 -0.000024
9 C -0.000216 0.004582 0.000957 -0.000177 0.000316 0.000001
10 C -0.025800 0.045712 -0.021599 0.013084 0.013805 -0.009512
11 C 0.005385 0.019149 0.085287 0.003793 -0.003387 -0.000042
12 C 0.009632 -0.034014 -0.045747 -0.002710 0.002140 0.001985
13 C -0.591492 0.010186 -0.001109 -0.032770 -0.035602 0.042417
14 C 0.342300 -0.209136 -0.042875 -0.089714 -0.089006 0.089383
15 C 0.220578 0.393968 -0.095731 0.090150 0.098762 -0.109671
16 H 0.000002 -0.000004 -0.000015 0.000000 0.000000 0.000000
17 H 0.000000 -0.000012 -0.000018 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
19 H 0.000000 -0.000001 -0.000007 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000005 -0.000060 0.000000 0.000000 0.000000
24 H -0.000056 0.002795 -0.000473 -0.000011 -0.000004 0.000000
25 H 0.000006 -0.000014 0.000034 0.000000 0.000000 0.000000
26 H 0.000002 -0.000132 -0.000002 0.000000 -0.000006 0.000000
27 H -0.000002 -0.000010 -0.000053 0.000000 0.000000 0.000000
28 H 0.000111 -0.000156 0.000254 0.000000 0.000000 0.000000
29 H -0.000575 0.000016 0.000404 0.000000 0.000000 0.000000
30 H -0.008698 -0.000156 -0.003875 0.000003 0.000002 -0.000015
31 O 8.544409 -0.017677 0.051874 -0.039713 -0.040961 -0.064700
32 H -0.017677 0.606137 0.005990 -0.000610 -0.001060 0.000116
33 C 0.051874 0.005990 4.997366 0.409465 0.407537 0.415545
34 H -0.039713 -0.000610 0.409465 0.558602 -0.042151 -0.027860
35 H -0.040961 -0.001060 0.407537 -0.042151 0.564380 -0.028187
36 H -0.064700 0.000116 0.415545 -0.027860 -0.028187 0.535057
Mulliken charges:
1
1 C 0.218454
2 C -0.622101
3 C -0.223515
4 C -0.243971
5 C -0.198959
6 C 0.072129
7 O -0.415969
8 N -0.311106
9 C -0.213832
10 C 0.270485
11 C 0.104721
12 C -0.557470
13 C -0.160175
14 C -0.030117
15 C -0.127823
16 H 0.163015
17 H 0.162760
18 H 0.141542
19 H 0.156325
20 H 0.150047
21 H 0.148719
22 H 0.158829
23 H 0.180440
24 H 0.290965
25 H 0.142634
26 H 0.142210
27 H 0.145104
28 H 0.127349
29 H 0.140232
30 H 0.140260
31 O -0.386279
32 H 0.110425
33 C -0.141219
34 H 0.156457
35 H 0.152268
36 H 0.157166
1
1 C 0.544228
2 C -0.324234
3 C 0.075250
4 C 0.095298
5 C -0.198959
6 C 0.072129
7 O -0.415969
8 N -0.020141
9 C 0.216117
10 C 0.270485
11 C 0.232070
12 C -0.417237
13 C -0.019915
14 C -0.030117
15 C -0.017397
31 O -0.386279
33 C 0.324672
X= -2.2267 Y= 0.2655 Z= 3.3167
Tot= 4.0037
XX= -99.0142 YY= -96.0022 ZZ= -107.5521
XY= -5.8505 XZ= 3.0423 YZ= -8.0930
XX= 1.8420 YY= 4.8540 ZZ= -6.6960
XY= -5.8505 XZ= 3.0423 YZ= -8.0930
XXX= -28.6750 YYY= -11.0234 ZZZ= 23.3964
XYY= 20.6130
XXY= -20.0299 XXZ= -4.2271 XZZ= 0.7041
YZZ= 2.9762
YYZ= 5.5148 XYZ= -10.9070
XXXX= -3903.9840 YYYY= -1101.3420 ZZZZ= -797.5002
XXXY= -54.7697
XXXZ= 41.2507 YYYX= -47.3160 YYYZ= -40.2250
ZZZX= 9.3061
ZZZY= -11.2068 XXYY= -739.0274 XXZZ= -798.3687
YYZZ= -333.6274
XXYZ= -30.3052 YYXZ= -4.2346 ZZXY= -20.6778
N-N= 1.254703324211D+03 E-N=-4.251967221635D+03 KE= 7.429999407710D+02
1\1\GINC-KIRKE30\FOpt\RB3LYP\6-31+G(d,p)\C14H19N1O2\FKRALIK\17-Feb-202
1\0\\# opt=tight freq=VCD B3LYP/6-31+G(d,p) SCRF=(CPCM, solvent=chloro
form) Integral=UltraFine\\Title Card Required\\0,1\C,1.306023256,-0.75
90754388,-0.8487424109\C,2.5296389221,-0.8803909844,0.0692573502\C,2.4
693928704,0.1368035908,1.2148145738\C,1.1377742138,0.0285806802,1.9921
965015\C,-0.0420614726,0.0910301379,1.0419145607\C,-0.0458132737,-0.97
09305227,-0.1012791084\O,-0.8998976231,0.955503551,1.1362950822\N,-0.0
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2\C,-3.5754678327,-0.5651020888,-2.6388288281\C,-3.694757529,-0.903737
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4619071,1.1586477636\H,-0.0977687105,-4.3597414022,0.3004759658\H,-0.7
023982981,-3.4693048603,-1.115849811\H,1.0399341654,-3.5371574059,-0.7
664713053\H,-0.1973736367,-0.2750690124,-2.8298872432\H,-2.2127232225,
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6871,0.5645312702\C,-5.1718326446,-1.4383366689,0.5433793649\H,-4.7961
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85404\H,-6.2500976426,-1.5367008967,0.6708959303\\Version=AS64L-G09Rev
D.01\State=1-A\HF=-750.16908\RMSD=4.699e-09\RMSF=1.571e-06\Dipole=0.90
48636,-1.2483712,0.3223645\Quadrupole=3.9538797,-5.7847248,1.8308451,3
.8684357,-4.4466395,-4.3725903\PG=C01 [X(C14H19N1O2)]\\@
Luck is a matter of preparation meeting opportunity.

-- Oprah Winfrey
Job cpu time: 0 days 6 hours 7 minutes 28.3 seconds.
File lengths (MBytes): RWF= 156 Int= 0 D2E= 0 Chk= 15 Scr=
1
Normal termination of Gaussian 09 at Wed Feb 17 17:55:25 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: "methoxy3.chk"
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
C,0,1.306023256,-0.7590754388,-0.8487424109
C,0,2.5296389221,-0.8803909844,0.0692573502
C,0,2.4693928704,0.1368035908,1.2148145738
C,0,1.1377742138,0.0285806802,1.9921965015
C,0,-0.0420614726,0.0910301379,1.0419145607
C,0,-0.0458132737,-0.9709305227,-0.1012791084
O,0,-0.8998976231,0.955503551,1.1362950822
N,0,-0.0251492553,-2.2939331958,0.5702168347
C,0,0.0481749687,-3.4648030143,-0.3106819166
C,0,-1.2700306677,-0.7950896045,-1.0222561511
C,0,-1.1632212889,-0.4546959856,-2.3743697519
C,0,-2.3125209213,-0.3433252674,-3.1719344872
C,0,-3.5754678327,-0.5651020888,-2.6388288281
C,0,-3.694757529,-0.9037372747,-1.2807795175
C,0,-2.5526946642,-1.0187849939,-0.4846453735
H,0,1.3780252688,-1.4699959368,-1.6778972114
H,0,1.2969658718,0.2408713533,-1.2986268211
H,0,3.4366504529,-0.7179784009,-0.5249554474
H,0,2.5881068974,-1.895073856,0.4775822893
H,0,2.5630069764,1.1528915809,0.8086061706
H,0,3.3057373178,-0.0052106035,1.9080779728
H,0,1.0310979167,0.8348797627,2.7228080124
H,0,1.1078651454,-0.9324758724,2.5168928738
H,0,-0.8489497248,-2.3824619071,1.1586477636
H,0,-0.0977687105,-4.3597414022,0.3004759658
H,0,-0.7023982981,-3.4693048603,-1.115849811
H,0,1.0399341654,-3.5371574059,-0.7664713053
H,0,-0.1973736367,-0.2750690124,-2.8298872432
H,0,-2.2127232225,-0.0826537476,-4.2217983815
H,0,-4.471949477,-0.4821426413,-3.2450108326
O,0,-4.9731774912,-1.0977805867,-0.8286601942
H,0,-2.6549304484,-1.2673896871,0.5645312702
C,0,-5.1718326446,-1.4383366689,0.5433793649
H,0,-4.7961990713,-0.6509869756,1.2069386918
H,0,-4.6874243715,-2.3902017486,0.790885404
H,0,-6.2500976426,-1.5367008967,0.6708959303
Recover connectivity data from disk.
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5345 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 113.1929 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) -58.6815 calculate D2E/DX2 analytically !
! D3 D(6,1,2,19) 63.065 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 1.306023 -0.759075 -0.848742
2 6 0 2.529639 -0.880391 0.069257
3 6 0 2.469393 0.136804 1.214815
4 6 0 1.137774 0.028581 1.992197
5 6 0 -0.042061 0.091030 1.041915
6 6 0 -0.045813 -0.970931 -0.101279
7 8 0 -0.899898 0.955504 1.136295
8 7 0 -0.025149 -2.293933 0.570217
9 6 0 0.048175 -3.464803 -0.310682
10 6 0 -1.270031 -0.795090 -1.022256
11 6 0 -1.163221 -0.454696 -2.374370
12 6 0 -2.312521 -0.343325 -3.171934
13 6 0 -3.575468 -0.565102 -2.638829
14 6 0 -3.694758 -0.903737 -1.280780
15 6 0 -2.552695 -1.018785 -0.484645
16 1 0 1.378025 -1.469996 -1.677897
17 1 0 1.296966 0.240871 -1.298627
18 1 0 3.436650 -0.717978 -0.524955
19 1 0 2.588107 -1.895074 0.477582
20 1 0 2.563007 1.152892 0.808606
21 1 0 3.305737 -0.005211 1.908078
22 1 0 1.031098 0.834880 2.722808
23 1 0 1.107865 -0.932476 2.516893
24 1 0 -0.848950 -2.382462 1.158648
25 1 0 -0.097769 -4.359741 0.300476
26 1 0 -0.702398 -3.469305 -1.115850
27 1 0 1.039934 -3.537157 -0.766471
28 1 0 -0.197374 -0.275069 -2.829887
29 1 0 -2.212723 -0.082654 -4.221798
30 1 0 -4.471949 -0.482143 -3.245011
31 8 0 -4.973177 -1.097781 -0.828660
32 1 0 -2.654930 -1.267390 0.564531
33 6 0 -5.171833 -1.438337 0.543379
34 1 0 -4.796199 -0.650987 1.206939
35 1 0 -4.687424 -2.390202 0.790885
36 1 0 -6.250098 -1.536701 0.670896
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.534495 0.000000
3 C 2.532646 1.533172 0.000000
4 C 2.952904 2.541891 1.545718 0.000000
5 C 2.472771 2.916053 2.517815 1.516228 0.000000
6 C 1.559181 2.582680 3.047202 2.604331 1.560342
7 O 3.427279 4.033708 3.468220 2.396635 1.221517
8 N 2.478155 2.962432 3.542136 2.961163 2.431221
9 C 3.031939 3.602944 4.600109 4.323680 3.805471
10 C 2.582142 3.954259 4.456029 3.944982 2.560062
11 C 2.918451 4.448567 5.140817 4.959338 3.636731
12 C 4.320177 5.851519 6.506980 6.221824 4.806264
13 C 5.202979 6.686215 7.203026 6.634268 5.144253
14 C 5.021493 6.369164 6.731082 5.910580 4.441470
15 C 3.884549 5.114301 5.426317 4.566320 3.140916
16 H 1.094573 2.174028 3.484346 3.971529 3.442503
17 H 1.096527 2.155880 2.775392 3.301504 2.700663
18 H 2.155481 1.096420 2.166342 3.489733 3.900130
19 H 2.166418 1.095321 2.164747 2.845693 3.343780
20 H 2.825320 2.163790 1.098273 2.167083 2.822829
21 H 3.488155 2.179342 1.095561 2.169858 3.459372
22 H 3.920746 3.497014 2.197737 1.093294 2.128470
23 H 3.375920 2.831090 2.166223 1.095368 2.132008
24 H 3.362872 3.854588 4.166683 3.233420 2.604392
25 H 4.031889 4.366075 5.257875 4.862700 4.512450
26 H 3.383851 4.307322 5.338190 5.028060 4.215208
27 H 2.792008 3.158492 4.412124 4.509358 4.195798
28 H 2.533653 4.025922 4.862190 5.012715 3.892172
29 H 4.921039 6.445118 7.178240 7.060591 5.696368
30 H 6.261291 7.756624 8.273776 7.691435 6.191136
31 O 6.288361 7.559482 7.816127 6.824196 5.406314
32 H 4.236140 5.222530 5.352879 4.254689 2.983334
33 C 6.660482 7.736198 7.830723 6.637926 5.376063
34 H 6.440080 7.417199 7.308181 6.024158 4.814525
35 H 6.424202 7.408527 7.601678 6.420794 5.272468
36 H 7.746545 8.824765 8.895278 7.666589 6.428598
6 7 8 9 10
6 C 0.000000
7 O 2.443808 0.000000
8 N 1.483803 3.412399 0.000000
9 C 2.504413 4.746756 1.467070 0.000000
10 C 1.542020 2.803733 2.516393 3.061270 0.000000
11 C 2.584964 3.792462 3.653572 3.845391 1.398387
12 C 3.867916 4.716281 4.800066 4.848018 2.431459
13 C 4.366041 4.870573 5.088378 5.192237 2.825109
14 C 3.835431 4.136456 4.338762 4.637854 2.440889
15 C 2.536477 3.042532 3.021129 3.574604 1.408649
16 H 2.182225 4.357942 2.775210 2.759898 2.810260
17 H 2.169138 3.356449 3.415523 4.033303 2.781918
18 H 3.517249 4.936187 3.958168 4.367233 4.733508
19 H 2.850729 4.552567 2.645142 3.088149 4.283072
20 H 3.484889 3.483970 4.316941 5.375899 4.673207
21 H 4.025298 4.382463 4.257103 5.244367 5.490758
22 H 3.520818 2.502063 3.941926 5.353080 4.688016
23 H 2.861342 3.082471 2.631888 3.940914 4.266010
24 H 2.055448 3.338429 1.016236 2.033525 2.730092
25 H 3.412938 5.440021 2.084610 1.093494 3.978764
26 H 2.775308 4.968913 2.164021 1.100761 2.735396
27 H 2.864760 5.250473 2.113467 1.093876 3.594482
28 H 2.820017 4.211704 3.958053 4.071989 2.165305
29 H 4.739537 5.613417 5.713024 5.643352 3.410763
30 H 5.450931 5.832857 6.132910 6.159389 3.910353
31 O 4.982378 4.966753 5.279263 5.575399 3.720537
32 H 2.709001 2.889344 2.823043 3.591852 2.158451
33 C 5.187497 4.932692 5.217386 5.664315 4.253121
34 H 4.937607 4.215088 5.086020 5.804196 4.174199
35 H 4.935063 5.065413 4.668487 4.979369 4.184548
36 H 6.277698 5.920500 6.271644 6.659528 5.312045
11 12 13 14 15
11 C 0.000000
12 C 1.403354 0.000000
13 C 2.429210 1.388676 0.000000
14 C 2.793967 2.408549 1.404707 0.000000
15 C 2.412445 2.781268 2.427427 1.396916 0.000000
16 H 2.823799 4.137833 5.126336 5.119715 4.132554
17 H 2.773726 4.108401 5.117260 5.121304 4.131487
18 H 4.964723 6.340334 7.325410 7.173755 5.997030
19 H 4.927553 6.304209 7.033527 6.599164 5.302981
20 H 5.157562 6.469478 7.246874 6.910490 5.706057
21 H 6.205883 7.581931 8.266730 7.744875 6.408875
22 H 5.697303 6.878659 7.206077 6.433134 5.154357
23 H 5.413923 6.664000 6.974958 6.122771 4.734594
24 H 4.036987 5.005403 5.015728 4.029399 2.731808
25 H 4.851739 5.752770 5.927326 5.232845 4.219605
26 H 3.299105 4.073294 4.359861 3.945067 3.134815
27 H 4.115920 5.217832 5.800066 5.442125 4.396431
28 H 1.082878 2.143712 3.395901 3.876423 3.405996
29 H 2.157049 1.086335 2.143740 3.394141 3.867588
30 H 3.421469 2.165119 1.085365 2.154060 3.404577
31 O 4.161555 3.624808 2.348201 1.369826 2.446083
32 H 3.394526 3.864235 3.406187 2.149106 1.083064
33 C 5.054678 4.814382 3.665702 2.407302 2.844775
34 H 5.105177 5.043594 4.035776 2.732361 2.833733
35 H 5.117131 5.053099 4.041086 2.736194 2.839865
36 H 6.026665 5.629920 4.364851 3.277109 3.908235
16 17 18 19 20
16 H 0.000000
17 H 1.754276 0.000000
18 H 2.476438 2.469050 0.000000
19 H 2.508203 3.063368 1.763707 0.000000
20 H 3.803475 2.622036 2.458006 3.065991 0.000000
21 H 4.326764 3.791922 2.538667 2.476468 1.761161
22 H 4.979861 4.073754 4.329667 3.862378 2.472255
23 H 4.237709 3.996335 3.836938 2.697499 3.063403
24 H 3.719946 4.186291 4.896059 3.537620 4.925718
25 H 3.800336 5.066365 5.141585 3.649641 6.142235
26 H 2.939608 4.218563 5.005065 3.980534 5.977550
27 H 2.284329 3.823971 3.708146 2.577003 5.176599
28 H 2.288408 2.200910 4.326085 4.617648 4.785123
29 H 4.614068 4.579030 6.781276 6.958234 7.045505
30 H 6.136278 6.131194 8.366617 8.105459 8.282256
31 O 6.418530 6.428651 8.423876 7.714594 8.033694
32 H 4.618903 4.622088 6.212583 5.281192 5.757100
33 C 6.916337 6.932394 8.704380 7.773648 8.161651
34 H 6.863971 6.648303 8.413308 7.523808 7.587527
35 H 6.612968 6.863056 8.398116 7.299087 8.069856
36 H 7.981825 7.999809 9.794563 8.847579 9.215405
21 22 23 24 25
21 H 0.000000
22 H 2.558031 0.000000
23 H 2.461934 1.780966 0.000000
24 H 4.845038 4.041344 2.788622 0.000000
25 H 5.755882 5.841757 4.255844 2.282623 0.000000
26 H 6.099938 6.022151 4.786374 2.525083 1.778885
27 H 4.976116 5.593734 4.191594 2.933818 1.763346
28 H 5.898553 5.794269 5.542913 4.557858 5.147198
29 H 8.248320 7.719573 7.560322 6.008177 6.574000
30 H 9.342066 8.223925 8.033472 6.010786 6.836644
31 O 8.787712 7.238745 6.942559 4.754898 5.973688
32 H 6.239213 4.760725 4.252354 2.204071 4.021373
33 C 8.705484 6.956563 6.601913 4.467353 5.860011
34 H 8.157818 6.201859 6.054188 4.310582 6.054072
35 H 8.415874 6.843608 6.220084 3.856060 5.018419
36 H 9.756540 7.927834 7.610020 5.488680 6.779227
26 27 28 29 30
26 H 0.000000
27 H 1.778311 0.000000
28 H 3.660071 4.053373 0.000000
29 H 4.837086 5.869639 2.456842 0.000000
30 H 5.259846 6.771790 4.299675 2.493553 0.000000
31 O 4.893481 6.489371 5.243097 4.490432 2.543421
32 H 3.388878 4.536016 4.306549 4.950565 4.293109
33 C 5.182057 6.686315 6.121876 5.770713 3.969388
34 H 5.486116 6.803292 6.130781 6.038918 4.466934
35 H 4.547586 6.045122 6.143642 6.047803 4.469405
36 H 6.140390 7.694960 7.105115 6.507926 4.428118
31 32 33 34 35
31 O 0.000000
32 H 2.709985 0.000000
33 C 1.427563 2.522790 0.000000
34 H 2.091557 2.318981 1.096053 0.000000
35 H 2.091635 2.333018 1.096338 1.791592 0.000000
36 H 2.017881 3.606809 1.090225 1.784840 1.784603
36
36 H 0.000000
Deg. of freedom 102
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -2.058989 1.233457 -0.085841
2 6 0 -3.497633 0.768733 0.176860
3 6 0 -3.865966 -0.429067 -0.706442
4 6 0 -2.840391 -1.575446 -0.553941
5 6 0 -1.429253 -1.060661 -0.760416
6 6 0 -0.998076 0.118872 0.165573
7 8 0 -0.702889 -1.506117 -1.635669
8 7 0 -1.140694 -0.380041 1.555686
9 6 0 -0.857454 0.587165 2.621791
10 6 0 0.438481 0.580946 -0.151634
11 6 0 0.737971 1.857225 -0.638362
12 6 0 2.069169 2.232973 -0.875274
13 6 0 3.113589 1.349790 -0.635284
14 6 0 2.823951 0.063772 -0.150032
15 6 0 1.500299 -0.312575 0.090140
16 1 0 -1.820962 2.107014 0.529246
17 1 0 -1.975450 1.558269 -1.129819
18 1 0 -4.181776 1.602032 -0.022382
19 1 0 -3.614015 0.500261 1.232373
20 1 0 -3.894436 -0.114339 -1.758268
21 1 0 -4.865985 -0.803063 -0.460794
22 1 0 -3.021007 -2.376313 -1.275940
23 1 0 -2.912980 -1.986967 0.458586
24 1 0 -0.538447 -1.188549 1.683550
25 1 0 -0.851507 0.050797 3.574682
26 1 0 0.105958 1.108141 2.511802
27 1 0 -1.649758 1.339560 2.673975
28 1 0 -0.046452 2.576778 -0.837227
29 1 0 2.285972 3.229671 -1.249056
30 1 0 4.147226 1.628229 -0.814403
31 8 0 3.906548 -0.750636 0.052813
32 1 0 1.285228 -1.310566 0.451784
33 6 0 3.687857 -2.074914 0.539018
34 1 0 3.072483 -2.657256 -0.156341
35 1 0 3.214086 -2.062264 1.527623
36 1 0 4.676083 -2.528748 0.616708
---------------------------------------------------------------------
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= 17251212.
NFock= 1 Conv=0.24D-08 -V/T= 2.0096
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 416
NBasis= 418 NAE= 63 NBE= 63 NFC= 0 NFV= 0
NROrb= 416 NOA= 63 NOB= 63 NVA= 353 NVB= 353
**** Warning!!: The largest alpha MO coefficient is 0.13528530D+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= 7.41D-13 3.33D-08 XBig12= 3.44D+02
2.95D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 7.41D-13 3.33D-08 XBig12= 6.92D-01
1.72D-01.
2.41D-02.
6.31D-04.
4.19D-05.
2.09D-06.
1.28D-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 = 156.1476 Anisotropy = 32.2770
XX= 176.2511 YX= 5.9689 ZX= -0.2454
XY= 4.6994 YY= 153.1532 ZY= -6.8374
XZ= -4.0135 YZ= -2.0627 ZZ= 139.0384
Eigenvalues: 137.7438 153.0333 177.6656
XX= 168.8372 YX= 5.3983 ZX= 1.3440
XY= 0.7482 YY= 172.5590 ZY= 4.8205
XZ= 4.5738 YZ= 2.4709 ZZ= 161.8619
Eigenvalues: 160.2459 167.1799 175.8323
XX= 159.8435 YX= -2.0694 ZX= 6.0584
XY= 4.1609 YY= 169.3334 ZY= 7.8438
XZ= 9.3390 YZ= 11.0075 ZZ= 148.0102
Eigenvalues: 141.7925 161.4007 173.9939
XX= 168.4459 YX= 9.6017 ZX= 3.7895
XY= 9.8284 YY= 151.3688 ZY= 4.8298
XZ= 6.0808 YZ= 1.9301 ZZ= 129.1582
Eigenvalues: 128.3205 147.0302 173.6222
5 C Isotropic = -24.0032 Anisotropy = 193.2248
XX= -54.7861 YX= -44.6933 ZX= 36.4105
XY= -50.5757 YY= -1.4670 ZY= -79.6605
XZ= 53.1699 YZ= -93.0304 ZZ= -15.7565
Eigenvalues: -95.2821 -81.5408 104.8133
XX= 122.1464 YX= 2.8465 ZX= 5.8974
XY= 13.8329 YY= 108.4889 ZY= -5.3468
XZ= 1.5421 YZ= 6.9457 ZZ= 121.7565
Eigenvalues: 104.4934 119.6712 128.2272
7 O Isotropic = -242.7368 Anisotropy = 863.3456
XX= -355.6891 YX= -68.0247 ZX= 310.3775
XY= -43.3906 YY= -96.5312 ZY= -421.0991
XZ= 333.7479 YZ= -409.1747 ZZ= -275.9902
Eigenvalues: -750.3624 -310.6750 332.8269
8 N Isotropic = 208.3671 Anisotropy = 54.4570
XX= 190.5208 YX= 10.1846 ZX= 21.2895
XY= -6.4255 YY= 211.3350 ZY= -14.1861
XZ= 7.5458 YZ= -35.1951 ZZ= 223.2455
Eigenvalues: 179.8784 200.5511 244.6718
XX= 154.8960 YX= 10.8711 ZX= 2.1014
XY= 8.2936 YY= 160.6310 ZY= 22.7282
XZ= 1.1278 YZ= 22.9092 ZZ= 173.7515
Eigenvalues: 140.1930 156.7876 192.2980
XX= -26.1694 YX= -16.3892 ZX= 22.7374
XY= -7.6932 YY= 22.8840 ZY= 48.9326
XZ= 22.9439 YZ= 36.2913 ZZ= 152.5546
Eigenvalues: -35.0943 17.2825 167.0810
XX= 21.5454 YX= 45.8981 ZX= -5.0207
XY= 45.3995 YY= 42.5772 ZY= 46.2187
XZ= -5.5040 YZ= 47.2365 ZZ= 165.6369
Eigenvalues: -21.0651 68.8334 181.9912
XX= 52.9351 YX= -18.5527 ZX= 15.4662
XY= -15.2615 YY= -1.6319 ZY= 65.1109
XZ= 12.9114 YZ= 71.0201 ZZ= 150.8307
Eigenvalues: -32.6908 57.6008 177.2239
XX= 9.9046 YX= -17.8862 ZX= 18.2650
XY= -15.1967 YY= 72.8769 ZY= 35.9252
XZ= 19.5454 YZ= 36.0118 ZZ= 155.2509
Eigenvalues: 0.7166 67.6598 169.6559
XX= -4.0630 YX= 34.5888 ZX= -2.8123
XY= 28.5241 YY= 4.8906 ZY= 38.9887
XZ= 1.5891 YZ= 36.7271 ZZ= 107.4788
Eigenvalues: -36.2934 23.9306 120.6691
XX= 62.7203 YX= -0.2085 ZX= 11.0326
XY= -23.7837 YY= 32.1453 ZY= 57.7703
XZ= 16.2536 YZ= 56.0956 ZZ= 161.4734
Eigenvalues: 6.0775 66.6873 183.5742
16 H Isotropic = 29.0180 Anisotropy = 6.0381
XX= 29.3856 YX= 1.6491 ZX= 1.0456
XY= 0.4900 YY= 32.5134 ZY= 1.7583
XZ= -0.7146 YZ= 0.7617 ZZ= 25.1549
Eigenvalues: 24.9451 29.0655 33.0433
XX= 30.9264 YX= 0.7010 ZX= -1.1969
XY= 1.3389 YY= 28.8300 ZY= -4.8674
XZ= 0.9484 YZ= -5.8403 ZZ= 29.2032
Eigenvalues: 23.6018 30.8066 34.5512
XX= 32.6424 YX= -4.1420 ZX= 0.5994
XY= -4.5536 YY= 32.4657 ZY= 0.4548
XZ= 0.8134 YZ= 0.2283 ZZ= 25.0555
Eigenvalues: 24.8854 28.3695 36.9087
XX= 30.1427 YX= 0.6027 ZX= -1.6493
XY= 0.4131 YY= 25.2232 ZY= 0.4587
XZ= -1.3591 YZ= -0.7319 ZZ= 32.2141
Eigenvalues: 25.1713 29.3876 33.0211
XX= 28.0873 YX= -1.1524 ZX= 3.8234
XY= -1.1011 YY= 28.1333 ZY= -0.0893
XZ= 4.3736 YZ= -0.3688 ZZ= 33.2641
Eigenvalues: 25.5272 28.3593 35.5982
XX= 35.2881 YX= 2.4329 ZX= -0.2914
XY= 3.1894 YY= 28.3234 ZY= 0.8464
XZ= 1.6138 YZ= 1.2431 ZZ= 24.8602
Eigenvalues: 24.5678 27.5401 36.3637
XX= 28.6495 YX= 0.9122 ZX= 1.4364
XY= -0.6691 YY= 32.6573 ZY= 4.4386
XZ= 0.0421 YZ= 3.1964 ZZ= 27.4382
Eigenvalues: 25.3159 28.7231 34.7059
XX= 26.3105 YX= 1.4054 ZX= 1.4219
XY= 2.6338 YY= 29.9807 ZY= -2.8783
XZ= 1.6802 YZ= -0.2392 ZZ= 27.5420
Eigenvalues: 24.1452 28.5879 31.1001
XX= 27.2562 YX= -5.0239 ZX= 1.8367
XY= -7.2479 YY= 33.9751 ZY= -3.0257
XZ= 0.3893 YZ= -3.0484 ZZ= 28.9829
Eigenvalues: 23.5463 28.0091 38.6588
XX= 25.4061 YX= 0.6150 ZX= 1.1414
XY= 0.0751 YY= 25.9830 ZY= 0.4764
XZ= -0.6128 YZ= -1.8417 ZZ= 36.8039
Eigenvalues: 25.2201 26.1209 36.8519
XX= 31.2157 YX= 3.4162 ZX= 0.9297
XY= 3.2051 YY= 27.2913 ZY= 3.0347
XZ= -0.7529 YZ= 2.7439 ZZ= 31.5476
Eigenvalues: 24.5072 31.3102 34.2372
XX= 28.3175 YX= -2.4801 ZX= 0.3591
XY= -3.8514 YY= 29.1341 ZY= 3.7011
XZ= -2.4622 YZ= 3.9497 ZZ= 30.3277
Eigenvalues: 24.7428 28.1299 34.9067
XX= 27.6402 YX= 4.0919 ZX= -2.4583
XY= 3.7130 YY= 25.3618 ZY= -2.5938
XZ= -2.3481 YZ= -3.2202 ZZ= 21.0876
Eigenvalues: 19.5884 22.6733 31.8279
XX= 27.3042 YX= -0.5080 ZX= -0.5532
XY= -0.2743 YY= 24.2851 ZY= -1.3061
XZ= -0.6302 YZ= -1.0300 ZZ= 20.9246
Eigenvalues: 20.4902 24.6374 27.3863
XX= 24.9038 YX= -1.0176 ZX= -0.1200
XY= -0.5464 YY= 27.0551 ZY= -2.1386
XZ= -0.1036 YZ= -2.0513 ZZ= 21.7209
Eigenvalues: 20.9628 24.7741 27.9429
31 O Isotropic = 237.7025 Anisotropy = 65.0165
XX= 263.4087 YX= -58.2378 ZX= 21.9092
XY= -18.2041 YY= 182.7448 ZY= 36.4594
XZ= 9.0786 YZ= 36.1552 ZZ= 266.9540
Eigenvalues: 153.7529 278.3078 281.0468
XX= 32.5895 YX= -3.0939 ZX= -0.5571
XY= -3.4908 YY= 21.4367 ZY= -0.1066
XZ= 0.1067 YZ= -0.2473 ZZ= 20.7885
Eigenvalues: 20.4002 20.9233 33.4912
XX= 111.6183 YX= 3.7364 ZX= -0.9081
XY= 7.7243 YY= 177.1400 ZY= -21.3714
XZ= -1.9519 YZ= -21.1569 ZZ= 125.8214
Eigenvalues: 111.0992 118.2059 185.2746
XX= 26.9798 YX= 0.1734 ZX= 0.6206
XY= 1.6135 YY= 32.2453 ZY= 2.0009
XZ= -0.0567 YZ= 1.5581 ZZ= 24.4210
Eigenvalues: 24.0326 26.8324 32.7810
XX= 26.9389 YX= -1.0014 ZX= -0.6869
XY= 0.7393 YY= 27.4613 ZY= -4.5244
XZ= -0.6517 YZ= -3.9042 ZZ= 29.4521
Eigenvalues: 24.0334 26.9984 32.8206
XX= 28.7730 YX= -2.2185 ZX= 0.2119
XY= -4.3285 YY= 30.1147 ZY= -2.1010
XZ= 1.1191 YZ= -2.2870 ZZ= 23.8452
Eigenvalues: 23.1247 26.3401 33.2681
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.
5.00D+00.
AX will form 108 AO Fock derivatives at one time.
1.20D+00.
4.78D-02.
2.47D-03.
8.92D-05.
3.54D-06.
1.01D-07.
8.16D-09.
2.44D-09.
1.47D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.24D-14
Solved reduced A of dimension 648 with 111 vectors.
Isotropic polarizability for W= 0.000000 219.75 Bohr**3.
Dipole-magnetic dipole polarizability for W= 0.000000:
1 2 3
1 0.474278D+01 0.162272D+02 -0.385765D+01
2 0.185078D+02 -0.536483D+02 -0.648107D+02
3 0.922879D+02 -0.347011D+02 0.505281D+02
DQ contribution to OR G for W= 0.000000:
1 2 3
1 0.551811D+01 0.227153D+02 -0.463024D+02
2 0.229888D+02 -0.906267D+02 -0.563252D+02
3 0.153661D+03 -0.980653D+02 0.851086D+02
Optical Rotation G' tensor for W= 0.000000:
1 2 3
1 -0.180594D+00 -0.297073D+01 -0.868772D+01
2 -0.297073D+01 0.497877D+01 0.557913D+01
3 -0.868772D+01 0.557913D+01 -0.317564D+01
OR G Eigenvalues: -10.8906 0.3885 12.1246 Iso= -0.5408
Eigenvectors:
(1) 0.593064 -0.165966 0.787864
(2) 0.598947 0.744889 -0.293944
(3) -0.538087 0.646217 0.541172
w= 0.000000 a.u., Optical Rotation Beta= -0.5408 au.
Molar Mass = 233.3096 grams/mole, [Alpha]D (static) = -89.60 deg.
AAT (total):
0.0734 0.0002 0.1624
0.0747 -0.0324 -0.2661
-0.0159 0.1190 -0.0212
0.0197 -0.0762 0.0358
0.0805 -0.0660 -0.0337
-0.0717 0.1279 0.0132
0.0565 -0.0489 0.0022
-0.0009 -0.0833 -0.3452
-0.0366 0.2434 0.1203
0.0903 -0.0017 -0.7380
-0.3265 0.3996 0.7565
0.5008 -0.3914 -0.5368
0.1240 -0.9587 0.7811
0.2278 0.5736 -0.2836
-0.5443 0.6143 -0.9298
-0.2622 0.2249 0.2224
0.5817 -0.5404 -0.4278
-0.3504 0.0814 0.7267
0.0384 1.2027 -0.8952
-0.8707 -0.5565 0.0543
0.9398 -0.1802 0.6779
0.1996 -0.5993 -0.3056
0.3737 -0.1247 0.4515
0.3850 -0.3758 0.0823
-0.1028 0.3095 -0.0285
-0.3064 0.3156 -0.2485
-0.3573 0.3148 -0.0454
-0.0016 0.1043 0.2863
0.0060 -0.3552 -0.6239
0.1841 -0.3397 0.3309
-0.0538 -0.0026 0.0798
-0.2113 -0.1240 0.0532
-0.6118 -0.2845 0.1931
-0.1274 -0.2322 -0.7988
-0.2431 0.2007 0.2076
-0.6852 0.3203 -0.0785
-0.0095 0.1492 0.2214
-0.1401 0.1648 -0.5129
-0.3139 0.8454 -0.1480
0.0085 -0.2555 -0.8381
0.1562 0.6555 2.0880
-0.0006 -0.3409 -0.6168
0.0484 0.1428 0.4878
0.2427 -0.0464 -0.1209
0.6257 0.0609 -0.0213
-0.0592 0.0471 0.0080
-0.1452 -0.1151 0.1275
0.0825 0.0258 0.1703
0.0363 -0.1586 -0.0659
0.1397 0.0218 -0.0508
-0.0730 -0.1685 -0.1474
-0.0354 -0.1022 -0.2272
0.0802 0.0305 0.1485
0.0727 0.1242 -0.0160
0.0165 0.1947 0.1328
-0.0946 0.0818 -0.0211
-0.1298 -0.3012 -0.0555
0.0147 -0.0772 -0.0575
0.0814 0.0991 0.0708
0.1040 -0.3958 -0.1175
-0.0172 0.1650 0.0788
-0.0795 0.0502 0.0379
-0.0424 0.1358 0.0012
0.0304 -0.1160 0.0731
0.1449 -0.1247 0.1036
-0.0438 0.0168 0.1262
-0.0826 0.2603 0.2017
-0.2492 0.1001 -0.0796
0.0336 -0.0311 -0.0918
-0.1545 0.1881 0.1431
-0.1530 0.0658 0.1501
-0.1483 -0.1134 -0.0185
0.0437 0.1913 0.0753
0.0174 0.0256 0.0055
-0.2075 -0.0846 -0.0140
0.2269 -0.3338 0.1519
0.1121 -0.2191 0.1138
0.0575 -0.0301 -0.0104
-0.2035 -0.1389 -0.0439
0.1005 0.0956 -0.1009
0.1347 0.1134 0.0188
-0.0049 -0.0347 -0.0656
0.0116 -0.1112 -0.1700
0.0919 -0.1269 0.1212
-0.0077 -0.0724 -0.1815
0.0256 -0.0670 -0.0403
0.0738 -0.1197 0.0649
0.0032 -0.0447 -0.0735
0.0466 0.0172 0.2400
0.0922 -0.1965 -0.0195
0.0418 0.3712 0.9242
-0.1082 -0.5918 -3.0374
0.1927 1.4526 0.5511
0.0289 0.0370 0.1451
0.0039 -0.0865 -0.1152
0.0506 -0.1262 0.0586
0.0154 0.0611 0.2989
0.0775 0.4157 1.9607
-0.1229 -0.9294 -0.4471
0.1124 0.0119 -0.1798
0.0639 0.0008 -0.2867
0.1081 0.0944 -0.2565
-0.1013 -0.0767 -0.0878
0.0181 0.0171 -0.0853
0.1914 0.3212 0.2463
-0.0132 -0.0067 0.0673
-0.0428 -0.0821 0.0612
-0.1293 -0.2682 0.0923
**********************************************************************

**********************************************************************
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)
Alpha virt. eigenvalues -- -0.03671 -0.02122 -0.00360 0.00089 0.01107
1 2 3 4 5 6
1 C 9.990816 -1.746662 -0.281123 0.715111 -2.155676 -0.661719
2 C -1.746662 7.862957 0.102206 -0.245661 0.284921 -0.399372
3 C -0.281123 0.102206 5.709466 0.150382 -0.220718 0.266192
4 C 0.715111 -0.245661 0.150382 7.071799 -1.189225 -0.733918
5 C -2.155676 0.284921 -0.220718 -1.189225 10.484065 -1.536266
6 C -0.661719 -0.399372 0.266192 -0.733918 -1.536266 11.057009
7 O -0.057743 0.008436 -0.002980 -0.070796 0.533370 -0.081460
8 N -0.011750 0.163703 -0.172773 0.047903 0.104038 -0.400953
9 C 0.154968 0.065896 -0.064095 0.051841 -0.244138 -0.332794
10 C -0.611745 -0.275836 0.136026 -0.408571 0.027524 1.612958
11 C 0.859164 -0.214409 0.162813 -0.046665 0.059108 -1.424428
12 C -0.513348 -0.186291 -0.013912 -0.008795 0.026911 0.176592
13 C 0.047311 0.003835 0.013300 -0.013830 0.143245 -0.559495
14 C -0.048022 0.109145 -0.056820 0.153316 -0.340313 -0.488135
15 C -0.363119 0.021913 -0.076040 0.076781 0.311126 -0.653581
16 H 0.332691 0.065017 0.018173 -0.004132 -0.004304 -0.070585
17 H 0.334013 0.060655 -0.035625 -0.007835 0.027169 -0.051386
18 H -0.176254 0.459086 -0.028566 0.024589 0.022138 0.037040
19 H -0.136176 0.538678 -0.076334 -0.010102 0.035363 -0.049180
20 H 0.008908 -0.043062 0.391792 -0.072642 0.044142 -0.012465
21 H 0.076237 -0.071565 0.371503 -0.031838 0.016106 -0.031686
22 H 0.013768 0.025866 -0.023657 0.394987 -0.079823 0.013971
23 H -0.024549 0.021368 -0.051014 0.395340 -0.027695 0.008520
24 H 0.020956 -0.006546 0.007758 0.003519 -0.081456 0.174377
25 H -0.006320 0.002919 -0.001072 0.000654 0.002313 -0.044783
26 H -0.040879 -0.003496 0.001690 -0.011202 0.022850 0.058534
27 H 0.044847 0.001353 0.000304 0.007812 -0.018704 -0.004939
28 H 0.003736 0.015637 -0.003099 0.005376 0.008918 -0.019732
29 H -0.004558 -0.000244 -0.000007 -0.000063 0.000519 -0.002336
30 H 0.000585 0.000019 0.000004 -0.000001 0.000274 0.000654
31 O 0.001886 -0.000170 0.000133 0.001347 -0.002146 0.002739
32 H 0.013317 0.002126 -0.000360 -0.003905 -0.045796 0.095744
33 C 0.002959 -0.000342 -0.000004 0.002528 -0.008411 -0.020328
34 H 0.000047 0.000077 0.000002 -0.000557 0.001681 0.002813
35 H -0.000148 -0.000053 -0.000030 0.000425 -0.002278 0.002058
36 H 0.000017 -0.000001 0.000001 0.000000 0.000126 -0.001789
7 8 9 10 11 12
1 C -0.057743 -0.011750 0.154968 -0.611745 0.859164 -0.513348
2 C 0.008436 0.163703 0.065896 -0.275836 -0.214409 -0.186291
3 C -0.002980 -0.172773 -0.064095 0.136026 0.162813 -0.013912
4 C -0.070796 0.047903 0.051841 -0.408571 -0.046665 -0.008795
5 C 0.533370 0.104038 -0.244138 0.027524 0.059108 0.026911
6 C -0.081460 -0.400953 -0.332794 1.612958 -1.424428 0.176592
7 O 8.119125 -0.033502 -0.007411 0.198180 0.037201 -0.013970
8 N -0.033502 7.553809 0.280037 -0.688258 -0.541438 0.122814
9 C -0.007411 0.280037 5.240404 -0.142573 -0.117216 -0.020203
10 C 0.198180 -0.688258 -0.142573 9.348916 -3.317017 1.776105
11 C 0.037201 -0.541438 -0.117216 -3.317017 20.620519 -8.541040
12 C -0.013970 0.122814 -0.020203 1.776105 -8.541040 12.630375
13 C 0.003370 -0.051265 -0.032546 -0.537308 0.768820 -0.506082
14 C -0.134637 0.623046 0.115763 -2.281865 -2.445059 0.941162
15 C -0.080132 0.214322 0.033634 1.025055 -0.332171 0.423218
16 H -0.000322 -0.009952 0.003721 -0.028644 0.001969 0.001666
17 H -0.000251 0.025965 0.006125 -0.059005 0.013133 -0.014833
18 H -0.000102 -0.006412 -0.003120 0.005208 -0.006240 -0.002523
19 H -0.000218 0.025755 0.002956 -0.008586 -0.007227 -0.000454
20 H 0.001023 0.001392 0.000550 -0.005190 -0.001616 -0.000910
21 H -0.000365 0.005175 0.000701 -0.003892 -0.001293 0.000106
22 H -0.008194 -0.004378 -0.000505 0.004822 -0.001022 -0.000525
23 H 0.003798 0.010692 0.003413 -0.006651 -0.008482 -0.000913
24 H 0.001435 0.250701 -0.053030 0.020674 -0.013967 0.001665
25 H 0.000011 -0.032025 0.418603 -0.001384 0.010196 0.002362
26 H 0.000049 -0.116322 0.418005 0.032300 0.051110 -0.026141
27 H 0.000010 -0.054083 0.427442 -0.007658 -0.031038 -0.004187
28 H -0.000397 0.003771 0.002309 -0.067528 0.208629 0.079985
29 H -0.000033 -0.000105 -0.000321 -0.019981 -0.028804 0.359646
30 H -0.000015 -0.000077 -0.000045 -0.002248 0.071563 -0.062299
31 O -0.000160 -0.001759 -0.000216 -0.025800 0.005385 0.009632
32 H 0.001772 0.001002 0.004582 0.045712 0.019149 -0.034014
33 C 0.000636 0.001035 0.000957 -0.021599 0.085287 -0.045747
34 H 0.000222 -0.000123 -0.000177 0.013084 0.003793 -0.002710
35 H 0.000033 0.001146 0.000316 0.013805 -0.003387 0.002140
36 H -0.000014 -0.000024 0.000001 -0.009512 -0.000042 0.001985
13 14 15 16 17 18
1 C 0.047311 -0.048022 -0.363119 0.332691 0.334013 -0.176254
2 C 0.003835 0.109145 0.021913 0.065017 0.060655 0.459086
3 C 0.013300 -0.056820 -0.076040 0.018173 -0.035625 -0.028566
4 C -0.013830 0.153316 0.076781 -0.004132 -0.007835 0.024589
5 C 0.143245 -0.340313 0.311126 -0.004304 0.027169 0.022138
6 C -0.559495 -0.488135 -0.653581 -0.070585 -0.051386 0.037040
7 O 0.003370 -0.134637 -0.080132 -0.000322 -0.000251 -0.000102
8 N -0.051265 0.623046 0.214322 -0.009952 0.025965 -0.006412
9 C -0.032546 0.115763 0.033634 0.003721 0.006125 -0.003120
10 C -0.537308 -2.281865 1.025055 -0.028644 -0.059005 0.005208
11 C 0.768820 -2.445059 -0.332171 0.001969 0.013133 -0.006240
12 C -0.506082 0.941162 0.423218 0.001666 -0.014833 -0.002523
13 C 9.706030 0.135104 -2.676846 0.004860 0.002100 -0.000024
14 C 0.135104 14.048206 -4.269812 0.003038 0.002030 -0.000135
15 C -2.676846 -4.269812 11.861627 0.007946 0.003164 -0.001746
16 H 0.004860 0.003038 0.007946 0.555397 -0.030589 -0.003488
17 H 0.002100 0.002030 0.003164 -0.030589 0.559505 -0.004532
18 H -0.000024 -0.000135 -0.001746 -0.003488 -0.004532 0.581763
19 H -0.000114 0.000696 0.002355 -0.003742 0.004887 -0.030965
20 H -0.000012 -0.000279 -0.002856 0.000005 0.003436 -0.005083
21 H -0.000032 0.000090 0.000555 -0.000160 0.000061 -0.002043
22 H 0.000013 -0.000993 -0.008782 0.000009 -0.000054 -0.000126
23 H -0.000115 0.000438 -0.002459 -0.000023 0.000061 0.000007
24 H -0.003124 -0.021241 -0.024508 -0.000068 -0.000192 0.000009
25 H 0.000929 0.001231 0.010888 0.000070 -0.000001 0.000000
26 H -0.005724 -0.034792 -0.009530 -0.000497 0.000026 0.000004
27 H -0.000498 0.002998 -0.004041 -0.000786 0.000066 -0.000031
28 H -0.017613 0.043456 0.035339 -0.000269 -0.000822 0.000004
29 H -0.020748 0.033177 -0.003106 0.000000 -0.000001 0.000000
30 H 0.365004 -0.061628 0.010573 0.000000 0.000000 0.000000
31 O -0.591492 0.342300 0.220578 0.000002 0.000000 0.000000
32 H 0.010186 -0.209136 0.393968 -0.000004 -0.000012 0.000000
33 C -0.001109 -0.042875 -0.095731 -0.000015 -0.000018 0.000001
34 H -0.032770 -0.089714 0.090150 0.000000 0.000000 0.000000
35 H -0.035602 -0.089006 0.098762 0.000000 0.000000 0.000000
36 H 0.042417 0.089383 -0.109671 0.000000 0.000000 0.000000
19 20 21 22 23 24
1 C -0.136176 0.008908 0.076237 0.013768 -0.024549 0.020956
2 C 0.538678 -0.043062 -0.071565 0.025866 0.021368 -0.006546
3 C -0.076334 0.391792 0.371503 -0.023657 -0.051014 0.007758
4 C -0.010102 -0.072642 -0.031838 0.394987 0.395340 0.003519
5 C 0.035363 0.044142 0.016106 -0.079823 -0.027695 -0.081456
6 C -0.049180 -0.012465 -0.031686 0.013971 0.008520 0.174377
7 O -0.000218 0.001023 -0.000365 -0.008194 0.003798 0.001435
8 N 0.025755 0.001392 0.005175 -0.004378 0.010692 0.250701
9 C 0.002956 0.000550 0.000701 -0.000505 0.003413 -0.053030
10 C -0.008586 -0.005190 -0.003892 0.004822 -0.006651 0.020674
11 C -0.007227 -0.001616 -0.001293 -0.001022 -0.008482 -0.013967
12 C -0.000454 -0.000910 0.000106 -0.000525 -0.000913 0.001665
13 C -0.000114 -0.000012 -0.000032 0.000013 -0.000115 -0.003124
14 C 0.000696 -0.000279 0.000090 -0.000993 0.000438 -0.021241
15 C 0.002355 -0.002856 0.000555 -0.008782 -0.002459 -0.024508
16 H -0.003742 0.000005 -0.000160 0.000009 -0.000023 -0.000068
17 H 0.004887 0.003436 0.000061 -0.000054 0.000061 -0.000192
18 H -0.030965 -0.005083 -0.002043 -0.000126 0.000007 0.000009
19 H 0.552025 0.004954 -0.004406 -0.000022 0.002583 -0.000128
20 H 0.004954 0.569267 -0.031386 -0.004802 0.004793 -0.000001
21 H -0.004406 -0.031386 0.567554 -0.001756 -0.006383 -0.000002
22 H -0.000022 -0.004802 -0.001756 0.549228 -0.026862 0.000008
23 H 0.002583 0.004793 -0.006383 -0.026862 0.523968 -0.000207
24 H -0.000128 -0.000001 -0.000002 0.000008 -0.000207 0.433543
25 H -0.000052 0.000000 0.000000 0.000000 -0.000018 -0.005684
26 H 0.000036 0.000000 0.000000 0.000000 -0.000001 -0.002498
27 H 0.001105 0.000000 0.000001 -0.000001 0.000004 0.004803
28 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000011
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 -0.000056
32 H -0.000001 0.000000 0.000000 0.000003 0.000005 0.002795
33 C -0.000007 -0.000004 -0.000001 0.000000 -0.000060 -0.000473
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 26 27 28 29 30
1 C -0.006320 -0.040879 0.044847 0.003736 -0.004558 0.000585
2 C 0.002919 -0.003496 0.001353 0.015637 -0.000244 0.000019
3 C -0.001072 0.001690 0.000304 -0.003099 -0.000007 0.000004
4 C 0.000654 -0.011202 0.007812 0.005376 -0.000063 -0.000001
5 C 0.002313 0.022850 -0.018704 0.008918 0.000519 0.000274
6 C -0.044783 0.058534 -0.004939 -0.019732 -0.002336 0.000654
7 O 0.000011 0.000049 0.000010 -0.000397 -0.000033 -0.000015
8 N -0.032025 -0.116322 -0.054083 0.003771 -0.000105 -0.000077
9 C 0.418603 0.418005 0.427442 0.002309 -0.000321 -0.000045
10 C -0.001384 0.032300 -0.007658 -0.067528 -0.019981 -0.002248
11 C 0.010196 0.051110 -0.031038 0.208629 -0.028804 0.071563
12 C 0.002362 -0.026141 -0.004187 0.079985 0.359646 -0.062299
13 C 0.000929 -0.005724 -0.000498 -0.017613 -0.020748 0.365004
14 C 0.001231 -0.034792 0.002998 0.043456 0.033177 -0.061628
15 C 0.010888 -0.009530 -0.004041 0.035339 -0.003106 0.010573
16 H 0.000070 -0.000497 -0.000786 -0.000269 0.000000 0.000000
17 H -0.000001 0.000026 0.000066 -0.000822 -0.000001 0.000000
18 H 0.000000 0.000004 -0.000031 0.000004 0.000000 0.000000
19 H -0.000052 0.000036 0.001105 -0.000002 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
23 H -0.000018 -0.000001 0.000004 0.000000 0.000000 0.000000
24 H -0.005684 -0.002498 0.004803 -0.000011 0.000000 0.000000
25 H 0.552432 -0.031101 -0.022828 0.000001 0.000000 0.000000
26 H -0.031101 0.597520 -0.041905 -0.000103 -0.000007 0.000000
27 H -0.022828 -0.041905 0.554903 0.000011 0.000000 0.000000
28 H 0.000001 -0.000103 0.000011 0.580657 -0.005674 -0.000139
29 H 0.000000 -0.000007 0.000000 -0.005674 0.557536 -0.004966
30 H 0.000000 0.000000 0.000000 -0.000139 -0.004966 0.555221
31 O 0.000006 0.000002 -0.000002 0.000111 -0.000575 -0.008698
32 H -0.000014 -0.000132 -0.000010 -0.000156 0.000016 -0.000156
33 C 0.000034 -0.000002 -0.000053 0.000254 0.000404 -0.003875
34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003
35 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000002
36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015
31 32 33 34 35 36
1 C 0.001886 0.013317 0.002959 0.000047 -0.000148 0.000017
2 C -0.000170 0.002126 -0.000342 0.000077 -0.000053 -0.000001
3 C 0.000133 -0.000360 -0.000004 0.000002 -0.000030 0.000001
4 C 0.001347 -0.003905 0.002528 -0.000557 0.000425 0.000000
5 C -0.002146 -0.045796 -0.008411 0.001681 -0.002278 0.000126
6 C 0.002739 0.095744 -0.020328 0.002813 0.002058 -0.001789
7 O -0.000160 0.001772 0.000636 0.000222 0.000033 -0.000014
8 N -0.001759 0.001002 0.001035 -0.000123 0.001146 -0.000024
9 C -0.000216 0.004582 0.000957 -0.000177 0.000316 0.000001
10 C -0.025800 0.045712 -0.021599 0.013084 0.013805 -0.009512
11 C 0.005385 0.019149 0.085287 0.003793 -0.003387 -0.000042
12 C 0.009632 -0.034014 -0.045747 -0.002710 0.002140 0.001985
13 C -0.591492 0.010186 -0.001109 -0.032770 -0.035602 0.042417
14 C 0.342300 -0.209136 -0.042875 -0.089714 -0.089006 0.089383
15 C 0.220578 0.393968 -0.095731 0.090150 0.098762 -0.109671
16 H 0.000002 -0.000004 -0.000015 0.000000 0.000000 0.000000
17 H 0.000000 -0.000012 -0.000018 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000
19 H 0.000000 -0.000001 -0.000007 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000
22 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000
23 H 0.000000 0.000005 -0.000060 0.000000 0.000000 0.000000
24 H -0.000056 0.002795 -0.000473 -0.000011 -0.000004 0.000000
25 H 0.000006 -0.000014 0.000034 0.000000 0.000000 0.000000
26 H 0.000002 -0.000132 -0.000002 0.000000 -0.000006 0.000000
27 H -0.000002 -0.000010 -0.000053 0.000000 0.000000 0.000000
28 H 0.000111 -0.000156 0.000254 0.000000 0.000000 0.000000
29 H -0.000575 0.000016 0.000404 0.000000 0.000000 0.000000
30 H -0.008698 -0.000156 -0.003875 0.000003 0.000002 -0.000015
31 O 8.544409 -0.017677 0.051874 -0.039713 -0.040961 -0.064700
32 H -0.017677 0.606137 0.005990 -0.000610 -0.001060 0.000116
33 C 0.051874 0.005990 4.997366 0.409465 0.407537 0.415545
34 H -0.039713 -0.000610 0.409465 0.558602 -0.042151 -0.027860
35 H -0.040961 -0.001060 0.407537 -0.042151 0.564380 -0.028187
36 H -0.064700 0.000116 0.415545 -0.027860 -0.028187 0.535057
Mulliken charges:
1
1 C 0.218454
2 C -0.622101
3 C -0.223515
4 C -0.243971
5 C -0.198959
6 C 0.072129
7 O -0.415969
8 N -0.311106
9 C -0.213832
10 C 0.270485
11 C 0.104721
12 C -0.557470
13 C -0.160175
14 C -0.030117
15 C -0.127823
16 H 0.163015
17 H 0.162760
18 H 0.141542
19 H 0.156325
20 H 0.150047
21 H 0.148719
22 H 0.158829
23 H 0.180440
24 H 0.290965
25 H 0.142634
26 H 0.142211
27 H 0.145104
28 H 0.127349
29 H 0.140232
30 H 0.140260
31 O -0.386279
32 H 0.110425
33 C -0.141219
34 H 0.156457
35 H 0.152268
36 H 0.157166
1
1 C 0.544229
2 C -0.324234
3 C 0.075250
4 C 0.095298
5 C -0.198959
6 C 0.072129
7 O -0.415969
8 N -0.020141
9 C 0.216117
10 C 0.270485
11 C 0.232070
12 C -0.417237
13 C -0.019915
14 C -0.030117
15 C -0.017397
31 O -0.386279
33 C 0.324672
APT charges:
1
1 C 0.058920
2 C 0.124201
3 C 0.197043
4 C -0.114101
5 C 0.900466
6 C 0.335706
7 O -0.865861
8 N -0.692881
9 C 0.387925
10 C 0.067151
11 C -0.234462
12 C 0.096230
13 C -0.201241
14 C 0.775077
15 C -0.256353
16 H -0.029970
17 H -0.021672
18 H -0.062775
19 H -0.027615
20 H -0.054220
21 H -0.059121
22 H -0.042935
23 H 0.032589
24 H 0.160670
25 H -0.026940
26 H -0.066596
27 H -0.021582
28 H 0.055766
29 H 0.028270
30 H 0.058629
31 O -1.082141
32 H 0.067909
33 C 0.595803
34 H -0.036591
35 H -0.040901
36 H -0.004396
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.007278
2 C 0.033811
3 C 0.083701
4 C -0.124447
5 C 0.900466
6 C 0.335706
7 O -0.865861
8 N -0.532211
9 C 0.272806
10 C 0.067151
11 C -0.178696
12 C 0.124500
13 C -0.142612
14 C 0.775077
15 C -0.188444
31 O -1.082141
33 C 0.513915
X= -2.2267 Y= 0.2655 Z= 3.3167
Tot= 4.0037
XX= -99.0142 YY= -96.0022 ZZ= -107.5521
XY= -5.8505 XZ= 3.0423 YZ= -8.0930
XX= 1.8420 YY= 4.8540 ZZ= -6.6960
XY= -5.8505 XZ= 3.0423 YZ= -8.0930
XXX= -28.6750 YYY= -11.0234 ZZZ= 23.3964
XYY= 20.6130
XXY= -20.0299 XXZ= -4.2271 XZZ= 0.7041
YZZ= 2.9762
YYZ= 5.5148 XYZ= -10.9070
XXXX= -3903.9841 YYYY= -1101.3420 ZZZZ= -797.5001
XXXY= -54.7697
XXXZ= 41.2507 YYYX= -47.3160 YYYZ= -40.2250
ZZZX= 9.3061
ZZZY= -11.2068 XXYY= -739.0274 XXZZ= -798.3687
YYZZ= -333.6274
XXYZ= -30.3052 YYXZ= -4.2346 ZZXY= -20.6778
N-N= 1.254703324211D+03 E-N=-4.251967222622D+03 KE= 7.429999415156D+02
Exact polarizability: 255.857 -3.302 221.819 -7.602 -10.943 181.588
Approx polarizability: 286.115 -8.222 266.252 -13.146 -17.944 213.381
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 --- 0.0003 0.0007 0.0008 3.1813 6.6856 11.7447
Low frequencies --- 30.4180 62.3522 78.6916
Diagonal vibrational polarizability:
33.4169221 46.3273113 84.7626181
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 -- 30.3768 62.3409 78.6839
Red. masses -- 3.7857 5.9892 4.2653
Frc consts -- 0.0021 0.0137 0.0156
IR Inten -- 1.0003 5.7640 1.0368
Dip. str. -- 131.3693 368.8596 52.5662
Rot. str. -- 6.7063 -16.3458 8.8400
E-M angle -- 33.9458 107.8014 54.1478
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.01 -0.08 0.03 0.03 0.07 0.01 -0.01 -0.06
2 6 -0.01 -0.02 -0.10 0.00 0.08 -0.01 0.01 0.05 0.03
3 6 0.03 -0.08 -0.03 0.00 0.19 -0.16 -0.07 0.05 0.07
4 6 0.04 -0.05 0.08 -0.09 0.12 -0.15 -0.10 0.02 0.03
5 6 0.03 -0.04 0.07 0.00 -0.04 0.05 -0.08 -0.06 -0.02
6 6 0.00 0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.03 -0.09
7 8 0.04 -0.07 0.09 0.14 -0.30 0.30 -0.10 -0.17 0.01
8 7 -0.02 0.10 0.04 -0.01 -0.06 0.01 0.05 0.00 -0.07
9 6 -0.07 0.17 -0.02 -0.05 -0.10 0.06 0.23 -0.01 -0.11
10 6 0.00 0.02 0.02 -0.01 0.00 0.03 -0.01 -0.04 -0.12
11 6 0.02 0.05 0.12 -0.03 -0.01 0.00 -0.01 -0.01 -0.03
12 6 0.02 0.06 0.16 -0.04 0.01 -0.05 0.00 0.05 0.11
13 6 0.01 0.02 0.09 -0.03 0.02 -0.06 0.01 0.08 0.17
14 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.01 0.04 0.06
15 6 -0.01 -0.01 -0.04 0.01 0.02 0.02 0.00 -0.03 -0.10
16 1 -0.05 0.02 -0.12 0.04 -0.02 0.13 0.07 0.00 -0.09
17 1 0.02 -0.06 -0.10 0.06 0.09 0.09 -0.03 -0.03 -0.07
18 1 -0.02 -0.04 -0.18 0.05 0.13 0.05 0.03 0.07 0.05
19 1 -0.04 0.05 -0.09 -0.05 -0.03 -0.05 0.06 0.07 0.04
20 1 0.06 -0.15 -0.06 0.11 0.29 -0.13 -0.12 0.03 0.06
21 1 0.03 -0.07 -0.04 -0.05 0.23 -0.28 -0.07 0.08 0.13
22 1 0.07 -0.11 0.13 -0.08 0.17 -0.22 -0.16 0.01 0.05
23 1 0.02 0.02 0.11 -0.22 0.04 -0.19 -0.07 0.03 0.04
24 1 0.01 0.13 0.09 0.01 -0.05 -0.01 -0.02 -0.05 -0.11
25 1 -0.08 0.23 0.01 -0.03 -0.15 0.03 0.20 0.01 -0.10
26 1 -0.09 0.20 -0.03 -0.08 -0.06 0.08 0.30 -0.15 -0.17
27 1 -0.10 0.15 -0.08 -0.09 -0.14 0.10 0.34 0.10 -0.09
28 1 0.02 0.07 0.17 -0.04 -0.01 0.01 -0.01 -0.02 -0.05
29 1 0.04 0.08 0.24 -0.07 0.01 -0.07 0.00 0.08 0.19
30 1 0.02 0.03 0.11 -0.04 0.03 -0.10 0.02 0.13 0.31
31 8 -0.02 -0.04 -0.09 0.02 0.04 -0.06 0.02 0.07 0.14
32 1 -0.02 -0.04 -0.12 0.04 0.02 0.04 0.00 -0.05 -0.16
33 6 -0.04 -0.10 -0.24 0.05 0.04 -0.07 0.02 0.01 -0.03
34 1 -0.05 0.00 -0.30 0.03 0.04 -0.05 0.13 0.06 -0.16
35 1 -0.03 -0.20 -0.23 0.09 0.02 -0.05 -0.10 -0.11 -0.08
36 1 -0.05 -0.12 -0.29 0.06 0.05 -0.11 0.03 0.05 0.05
4 5 6
A A A
Frequencies -- 93.8971 100.8636 121.8913
Red. masses -- 3.2757 2.6962 3.4149
Frc consts -- 0.0170 0.0162 0.0299
IR Inten -- 6.5708 3.3480 1.9920
Dip. str. -- 279.1724 132.4227 65.1972
Rot. str. -- -7.2464 14.6646 0.4121
E-M angle -- 96.8229 46.4819 88.7871
1 6 0.00 0.00 -0.01 -0.04 0.01 0.01 -0.03 0.01 0.03
2 6 0.00 0.00 -0.02 -0.04 -0.04 -0.08 0.02 -0.07 0.15
3 6 0.00 0.00 -0.02 0.04 -0.04 -0.10 -0.01 -0.04 0.12
4 6 -0.01 0.00 0.01 0.05 -0.02 -0.01 0.06 0.00 -0.09
5 6 -0.01 -0.02 0.00 0.03 0.01 0.03 0.06 0.02 -0.05
6 6 0.00 0.00 -0.01 -0.02 0.03 0.03 0.01 0.05 -0.06
7 8 -0.01 -0.04 0.01 0.07 0.04 0.04 0.14 -0.06 0.06
8 7 0.02 0.00 -0.01 -0.02 0.03 0.03 0.07 0.00 -0.07
9 6 0.04 0.01 -0.02 0.27 -0.05 0.03 -0.03 0.01 -0.05
10 6 0.00 0.00 -0.01 -0.03 0.04 0.03 -0.01 0.08 -0.06
11 6 0.01 0.05 0.13 -0.02 0.03 0.01 0.03 0.07 -0.05
12 6 0.01 0.05 0.13 -0.02 0.00 -0.03 0.05 0.04 -0.01
13 6 0.00 0.01 0.01 -0.03 -0.01 -0.03 0.03 0.01 0.02
14 6 -0.01 -0.04 -0.11 -0.04 0.00 0.01 -0.02 0.01 -0.01
15 6 -0.01 -0.04 -0.13 -0.04 0.04 0.04 -0.04 0.05 -0.06
16 1 -0.01 -0.01 0.00 -0.10 0.00 0.04 -0.02 0.01 0.02
17 1 0.01 0.00 -0.01 0.00 0.04 0.02 -0.13 0.03 0.03
18 1 0.00 0.01 -0.03 -0.06 -0.05 -0.11 -0.05 -0.10 0.26
19 1 -0.01 0.01 -0.02 -0.09 -0.05 -0.08 0.14 -0.13 0.15
20 1 0.01 -0.01 -0.02 0.11 -0.05 -0.10 -0.15 0.03 0.15
21 1 -0.01 0.01 -0.03 0.03 -0.06 -0.17 0.04 -0.11 0.21
22 1 -0.02 -0.02 0.02 0.10 -0.05 0.01 0.06 0.08 -0.18
23 1 -0.02 0.02 0.02 0.01 0.01 0.00 0.13 -0.15 -0.14
24 1 0.03 0.01 -0.02 -0.17 -0.09 -0.02 0.16 0.06 -0.08
25 1 0.05 0.01 -0.02 0.07 -0.04 0.04 0.14 -0.02 -0.07
26 1 0.04 0.00 -0.04 0.43 -0.35 0.04 -0.14 0.19 -0.10
27 1 0.05 0.01 -0.01 0.51 0.21 0.00 -0.17 -0.14 0.04
28 1 0.02 0.09 0.23 -0.02 0.04 0.00 0.05 0.09 -0.06
29 1 0.02 0.09 0.25 -0.01 -0.01 -0.05 0.09 0.03 0.01
30 1 0.00 0.01 0.02 -0.03 -0.04 -0.06 0.04 -0.01 0.05
31 8 -0.02 -0.07 -0.21 -0.06 -0.03 0.00 -0.08 -0.06 0.03
32 1 -0.02 -0.08 -0.23 -0.06 0.05 0.08 -0.08 0.06 -0.08
33 6 0.01 0.09 0.23 -0.11 -0.02 0.00 -0.22 -0.04 0.04
34 1 -0.03 -0.15 0.47 -0.15 0.01 0.01 -0.22 0.00 0.01
35 1 0.08 0.42 0.26 -0.09 -0.01 0.01 -0.27 0.01 0.01
36 1 0.02 0.11 0.32 -0.13 -0.06 -0.02 -0.26 -0.12 0.10
7 8 9
A A A
Frequencies -- 159.4108 174.2462 208.7026
Red. masses -- 1.7175 2.9655 1.5881
Frc consts -- 0.0257 0.0530 0.0408
IR Inten -- 0.8089 1.3491 0.6514
Dip. str. -- 20.2432 30.8870 12.4509
Rot. str. -- 0.3767 -13.8044 9.8081
E-M angle -- 86.0883 166.9360 46.6265
1 6 0.00 -0.02 0.09 0.05 0.03 -0.01 -0.01 0.00 0.01
2 6 -0.02 -0.04 -0.02 0.02 0.07 -0.10 0.00 -0.01 0.02
3 6 0.04 0.02 -0.12 0.06 -0.01 -0.01 0.00 0.00 0.00
4 6 -0.02 -0.01 0.01 0.02 -0.02 0.20 0.01 0.00 -0.02
5 6 -0.02 -0.01 0.02 0.00 -0.02 0.04 0.01 0.01 0.01
6 6 0.00 -0.02 0.03 0.03 0.01 -0.02 0.00 0.01 0.01
7 8 -0.04 0.03 -0.02 -0.07 -0.05 0.00 0.02 0.02 0.02
8 7 0.10 -0.01 0.04 0.04 -0.07 -0.05 -0.01 0.01 0.02
9 6 0.04 0.07 0.00 -0.08 -0.18 0.08 -0.02 0.01 0.02
10 6 -0.01 -0.01 -0.03 0.02 0.05 -0.04 0.00 0.00 -0.01
11 6 -0.01 -0.01 -0.02 0.03 0.05 -0.03 0.00 0.02 0.07
12 6 -0.01 0.00 0.00 0.04 0.04 -0.03 0.00 -0.01 -0.01
13 6 -0.01 0.00 0.01 0.04 0.04 -0.02 -0.01 -0.04 -0.09
14 6 -0.01 0.00 0.00 0.02 0.04 -0.03 -0.01 -0.03 -0.06
15 6 -0.01 -0.02 -0.04 0.01 0.05 -0.06 -0.01 -0.05 -0.11
16 1 -0.03 -0.07 0.18 0.04 0.00 0.03 -0.02 0.01 0.01
17 1 0.03 0.07 0.13 0.11 0.05 0.00 -0.01 0.01 0.01
18 1 -0.01 -0.02 0.01 0.05 0.06 -0.23 -0.01 -0.02 0.03
19 1 -0.08 -0.12 -0.05 -0.08 0.16 -0.08 0.00 -0.03 0.01
20 1 0.21 0.06 -0.12 0.15 -0.13 -0.05 0.01 0.02 0.00
21 1 -0.01 0.06 -0.28 0.03 0.04 -0.05 0.00 -0.01 -0.02
22 1 0.00 -0.05 0.06 -0.01 -0.15 0.34 0.02 0.02 -0.03
23 1 -0.08 0.08 0.04 0.04 0.19 0.28 0.00 -0.02 -0.03
24 1 0.21 0.07 0.04 0.06 -0.06 -0.09 0.00 0.02 0.02
25 1 0.48 0.04 -0.02 -0.18 -0.29 0.02 -0.21 0.04 0.04
26 1 -0.16 0.39 -0.24 -0.08 -0.15 0.24 0.06 -0.11 0.13
27 1 -0.20 -0.21 0.23 -0.10 -0.20 0.08 0.07 0.11 -0.10
28 1 -0.02 -0.01 -0.01 0.04 0.07 -0.03 0.01 0.06 0.17
29 1 -0.01 0.00 0.01 0.05 0.04 -0.02 0.00 0.00 0.01
30 1 -0.01 0.02 0.04 0.04 0.04 -0.01 -0.01 -0.05 -0.11
31 8 -0.01 0.00 0.04 -0.02 0.01 0.03 0.01 0.03 0.09
32 1 -0.01 -0.02 -0.07 0.00 0.05 -0.07 -0.02 -0.07 -0.18
33 6 -0.03 -0.01 0.00 -0.14 0.01 0.01 0.02 0.00 0.00
34 1 0.03 0.00 -0.05 -0.11 0.05 -0.05 0.43 -0.10 -0.28
35 1 -0.11 -0.03 -0.03 -0.22 0.04 -0.04 -0.43 -0.09 -0.21
36 1 -0.03 0.00 0.07 -0.17 -0.04 0.09 0.06 0.17 0.45
10 11 12
A A A
Frequencies -- 229.0653 243.9745 262.1853
Red. masses -- 1.6640 3.3710 3.0563
Frc consts -- 0.0514 0.1182 0.1238
IR Inten -- 2.1653 0.4320 1.2519
Dip. str. -- 37.7103 7.0644 19.0494
Rot. str. -- 4.7123 -8.5294 -0.7509
E-M angle -- 73.2851 129.6769 108.9342
1 6 -0.03 0.04 -0.04 0.14 -0.06 -0.08 0.07 0.04 -0.01
2 6 -0.04 0.05 -0.06 0.13 0.08 -0.02 0.07 0.09 -0.02
3 6 -0.04 -0.04 0.06 0.04 0.06 0.05 0.08 0.02 0.05
4 6 0.02 0.00 0.02 0.01 0.01 -0.04 0.08 0.00 0.02
5 6 0.00 0.03 -0.01 0.03 -0.06 -0.03 0.06 0.01 0.01
6 6 -0.03 0.04 -0.02 0.04 -0.10 0.02 0.00 0.00 0.01
7 8 0.03 0.00 0.03 0.00 -0.03 -0.08 0.10 0.06 0.02
8 7 -0.06 0.00 -0.04 -0.02 -0.05 0.04 -0.03 0.01 0.02
9 6 0.04 -0.06 -0.01 0.04 0.04 -0.06 0.00 -0.02 0.03
10 6 -0.01 0.03 0.03 0.01 -0.05 0.10 -0.04 -0.06 -0.03
11 6 0.02 0.03 0.06 -0.06 -0.02 0.15 -0.09 -0.10 -0.15
12 6 0.02 -0.01 0.00 -0.10 0.01 0.02 -0.10 -0.02 0.00
13 6 0.00 -0.04 -0.05 -0.07 0.01 -0.12 -0.08 0.04 0.17
14 6 -0.01 -0.02 0.00 0.00 0.04 -0.01 -0.06 -0.02 0.02
15 6 -0.02 0.00 0.03 0.03 0.00 0.07 -0.05 -0.06 -0.01
16 1 -0.05 0.03 -0.02 0.21 -0.02 -0.17 0.11 0.04 -0.03
17 1 0.00 0.05 -0.04 0.16 -0.18 -0.11 0.08 0.01 -0.02
18 1 -0.04 0.02 -0.16 0.18 0.11 -0.08 0.08 0.07 -0.12
19 1 -0.07 0.16 -0.04 0.12 0.17 0.00 0.03 0.18 0.00
20 1 -0.16 -0.12 0.04 -0.04 0.03 0.05 0.05 -0.02 0.04
21 1 0.00 -0.07 0.18 0.05 0.09 0.15 0.09 0.03 0.09
22 1 0.02 -0.01 0.03 -0.06 0.06 -0.08 0.04 0.02 0.01
23 1 0.07 0.00 0.02 0.01 -0.06 -0.06 0.10 -0.01 0.01
24 1 -0.10 -0.04 -0.09 -0.03 -0.05 0.09 -0.07 -0.02 0.01
25 1 0.53 -0.19 -0.09 0.22 0.12 -0.02 0.10 -0.06 0.01
26 1 -0.13 0.20 -0.28 -0.03 0.12 -0.23 -0.04 0.03 -0.02
27 1 -0.14 -0.28 0.36 -0.02 -0.02 -0.01 -0.04 -0.06 0.13
28 1 0.03 0.06 0.10 -0.09 -0.03 0.24 -0.11 -0.17 -0.27
29 1 0.03 -0.02 -0.01 -0.16 0.01 -0.01 -0.11 -0.02 0.01
30 1 0.00 -0.08 -0.10 -0.09 0.02 -0.25 -0.07 0.11 0.31
31 8 0.01 0.01 0.02 -0.02 0.04 0.03 -0.05 -0.02 -0.11
32 1 -0.03 0.01 0.03 0.07 0.00 0.09 -0.05 -0.07 -0.05
33 6 0.08 -0.01 0.00 -0.17 0.05 -0.01 0.01 0.00 -0.01
34 1 0.16 -0.05 -0.05 -0.19 0.13 -0.06 0.31 -0.18 -0.12
35 1 0.02 -0.07 -0.03 -0.23 0.08 -0.04 -0.29 0.05 -0.15
36 1 0.11 0.06 0.05 -0.23 -0.06 0.05 0.06 0.17 0.36
13 14 15
A A A
Frequencies -- 278.3607 290.7723 326.7100
Red. masses -- 2.3932 2.6471 2.7088
Frc consts -- 0.1093 0.1319 0.1704
IR Inten -- 0.4572 3.2619 6.3020
Dip. str. -- 6.5524 44.7528 76.9521
Rot. str. -- -2.2840 5.2040 -20.9663
E-M angle -- 99.1406 81.3717 124.2830
1 6 -0.03 -0.06 -0.03 0.01 -0.04 -0.04 0.00 -0.03 0.04
2 6 -0.05 -0.03 -0.03 -0.04 0.05 -0.11 -0.05 0.06 -0.07
3 6 -0.11 -0.03 -0.01 -0.12 -0.04 0.04 -0.05 -0.01 0.02
4 6 -0.07 0.00 -0.06 -0.03 0.01 -0.10 0.01 0.05 0.00
5 6 -0.04 -0.01 0.01 -0.01 0.03 0.04 0.02 0.02 -0.03
6 6 0.01 -0.02 0.03 0.01 -0.02 0.07 0.03 -0.02 0.00
7 8 -0.06 -0.01 0.00 0.04 0.09 0.05 0.02 -0.02 -0.01
8 7 0.01 0.00 0.04 0.08 0.01 0.09 0.23 -0.10 -0.01
9 6 0.02 0.00 0.03 0.01 -0.01 0.13 0.01 0.02 -0.07
10 6 0.04 0.02 0.05 0.01 -0.05 -0.05 -0.03 0.05 0.02
11 6 0.05 -0.01 -0.04 0.00 -0.04 -0.03 -0.04 0.05 0.02
12 6 0.06 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.01
13 6 0.08 0.05 0.03 0.02 0.02 0.01 -0.06 -0.04 -0.01
14 6 0.08 0.05 0.03 0.03 0.00 -0.05 -0.07 -0.02 0.05
15 6 0.08 0.08 0.12 0.02 -0.05 -0.14 -0.06 0.04 0.10
16 1 -0.06 -0.02 -0.07 -0.03 0.00 -0.09 -0.01 -0.03 0.05
17 1 -0.01 -0.10 -0.04 0.09 -0.13 -0.06 0.07 -0.02 0.05
18 1 -0.02 -0.01 -0.03 0.04 0.07 -0.26 0.03 0.09 -0.24
19 1 -0.05 -0.02 -0.03 -0.13 0.21 -0.08 -0.20 0.20 -0.05
20 1 -0.18 -0.04 -0.01 -0.34 -0.12 0.02 -0.17 -0.07 0.01
21 1 -0.08 -0.04 0.06 -0.05 -0.08 0.25 -0.01 -0.04 0.14
22 1 -0.03 0.03 -0.10 0.02 0.10 -0.21 -0.01 0.02 0.04
23 1 -0.09 -0.07 -0.08 -0.04 -0.15 -0.16 0.07 0.07 0.02
24 1 0.00 -0.01 0.04 0.14 0.04 0.07 0.50 0.09 -0.05
25 1 0.08 0.00 0.03 0.01 -0.05 0.11 -0.25 0.16 0.01
26 1 0.00 0.04 -0.01 -0.01 0.04 0.19 0.05 -0.01 0.09
27 1 -0.01 -0.02 0.06 -0.03 -0.05 0.14 0.01 0.04 -0.38
28 1 0.05 -0.04 -0.14 0.00 -0.03 0.01 -0.03 0.05 0.00
29 1 0.04 0.00 -0.04 -0.02 0.01 0.02 0.01 -0.01 -0.02
30 1 0.08 0.05 0.01 0.02 0.07 0.09 -0.06 -0.08 -0.06
31 8 0.04 -0.04 -0.11 0.03 0.02 0.06 -0.07 -0.03 -0.01
32 1 0.09 0.09 0.15 0.03 -0.07 -0.18 -0.07 0.05 0.10
33 6 -0.06 0.01 -0.01 -0.04 0.02 0.01 0.08 -0.05 0.01
34 1 0.28 -0.13 -0.20 -0.27 0.14 0.10 0.17 -0.14 -0.01
35 1 -0.49 0.11 -0.22 0.16 0.02 0.11 0.05 -0.10 -0.01
36 1 -0.06 0.10 0.49 -0.09 -0.13 -0.24 0.14 0.09 0.04
16 17 18
A A A
Frequencies -- 345.7794 384.4353 422.1539
Red. masses -- 2.5576 2.7430 3.6126
Frc consts -- 0.1802 0.2388 0.3793
IR Inten -- 2.6361 3.7660 6.1370
Dip. str. -- 30.4136 39.0813 57.9949
Rot. str. -- 1.7640 15.1692 -4.8642
E-M angle -- 79.8381 56.1112 96.8746
1 6 -0.03 0.05 0.18 -0.07 -0.05 -0.14 -0.05 0.10 0.00
2 6 -0.09 0.06 -0.03 -0.05 -0.04 0.05 -0.04 -0.03 -0.01
3 6 -0.02 -0.03 0.03 -0.05 0.05 -0.05 -0.03 -0.03 -0.02
4 6 0.03 0.00 0.03 -0.01 0.10 0.10 0.05 0.06 -0.01
5 6 0.00 0.03 -0.02 0.00 0.09 0.05 0.01 0.05 -0.11
6 6 -0.03 -0.02 0.00 0.00 0.01 0.00 0.02 0.09 -0.09
7 8 0.06 0.02 0.03 0.08 0.12 0.10 0.00 -0.10 -0.06
8 7 -0.08 -0.07 -0.03 0.05 -0.08 -0.05 0.12 0.16 -0.06
9 6 -0.02 0.03 -0.16 0.00 -0.05 -0.09 0.01 0.01 0.13
10 6 0.02 -0.07 0.01 0.01 -0.05 0.02 0.03 -0.11 -0.01
11 6 0.01 -0.07 0.01 -0.02 -0.06 0.03 -0.04 -0.11 0.04
12 6 0.00 -0.03 0.00 -0.04 -0.03 0.01 -0.07 -0.04 0.08
13 6 0.04 0.03 0.00 -0.01 0.00 0.00 -0.07 -0.04 -0.04
14 6 0.07 0.02 -0.02 0.03 -0.01 0.00 0.01 -0.04 0.01
15 6 0.07 -0.03 -0.03 0.04 -0.04 0.00 0.04 -0.09 0.11
16 1 -0.06 -0.10 0.39 -0.06 0.12 -0.39 -0.11 0.02 0.15
17 1 0.04 0.30 0.27 -0.16 -0.32 -0.24 -0.09 0.27 0.05
18 1 -0.03 0.05 -0.26 -0.08 -0.02 0.25 -0.10 -0.06 0.08
19 1 -0.31 0.19 -0.02 0.12 -0.19 0.03 0.03 -0.10 -0.02
20 1 -0.06 -0.09 0.02 0.05 0.09 -0.04 -0.13 -0.05 -0.02
21 1 0.01 -0.06 0.08 -0.06 0.01 -0.15 0.01 -0.09 0.07
22 1 0.00 -0.02 0.07 0.01 -0.05 0.27 0.02 -0.06 0.13
23 1 0.09 0.03 0.05 0.00 0.32 0.19 0.17 0.21 0.06
24 1 -0.06 -0.06 0.00 0.16 -0.01 -0.11 0.12 0.16 -0.08
25 1 -0.07 0.19 -0.07 0.01 0.00 -0.06 -0.09 -0.20 0.01
26 1 0.03 -0.06 -0.23 -0.03 -0.01 -0.12 0.02 0.05 0.36
27 1 0.05 0.11 -0.27 -0.04 -0.09 -0.16 -0.01 -0.02 0.22
28 1 0.00 -0.08 0.02 -0.04 -0.08 0.03 -0.09 -0.17 0.07
29 1 -0.05 -0.01 0.00 -0.07 -0.02 0.01 -0.11 -0.01 0.14
30 1 0.03 0.07 0.02 -0.02 0.04 -0.01 -0.08 -0.02 -0.10
31 8 0.07 0.01 -0.01 0.04 0.00 0.00 0.07 0.03 -0.02
32 1 0.10 -0.04 -0.04 0.06 -0.05 -0.02 0.06 -0.07 0.18
33 6 -0.07 0.04 -0.01 -0.04 0.01 0.00 -0.07 0.07 -0.02
34 1 -0.12 0.10 -0.02 -0.06 0.05 -0.01 -0.09 0.13 -0.05
35 1 -0.10 0.10 -0.02 -0.05 0.05 -0.01 -0.13 0.13 -0.05
36 1 -0.13 -0.08 0.02 -0.07 -0.05 0.02 -0.13 -0.05 0.05
19 20 21
A A A
Frequencies -- 437.8717 457.7837 470.1513
Red. masses -- 3.7622 4.2122 3.3251
Frc consts -- 0.4250 0.5201 0.4330
IR Inten -- 2.0768 7.4420 4.3959
Dip. str. -- 18.9215 64.8540 37.3011
Rot. str. -- 8.4695 13.6354 -22.9095
E-M angle -- 69.1499 72.0360 141.9961
1 6 0.07 0.12 -0.01 -0.01 -0.01 0.01 -0.04 -0.09 0.01
2 6 0.13 -0.02 -0.04 -0.02 0.01 0.01 -0.08 0.05 0.04
3 6 0.05 -0.06 0.01 0.00 0.01 0.00 0.01 0.05 0.02
4 6 -0.09 -0.18 -0.03 0.00 0.00 0.01 0.01 0.03 0.02
5 6 -0.12 0.02 0.13 0.00 -0.01 0.00 0.04 -0.06 -0.02
6 6 -0.03 0.05 -0.04 0.00 -0.02 -0.02 -0.02 -0.07 0.01
7 8 -0.05 0.13 0.15 0.03 0.02 0.00 0.07 0.01 -0.04
8 7 0.08 0.00 -0.10 -0.02 0.04 -0.01 -0.03 -0.02 0.05
9 6 -0.01 -0.04 -0.08 -0.01 0.00 0.02 0.00 0.01 0.03
10 6 -0.01 -0.05 -0.07 0.00 -0.01 -0.09 -0.03 -0.02 -0.10
11 6 0.01 -0.04 -0.01 -0.15 0.02 -0.08 0.07 -0.04 -0.13
12 6 0.01 0.02 0.10 -0.15 0.11 0.12 0.12 0.05 0.19
13 6 -0.02 -0.05 -0.07 -0.03 0.10 -0.12 0.04 -0.09 -0.10
14 6 -0.02 -0.02 -0.01 0.14 0.02 -0.11 -0.07 -0.05 -0.13
15 6 0.00 0.00 0.10 0.12 0.14 0.01 -0.05 0.01 0.08
16 1 0.02 0.06 0.09 0.01 -0.03 0.04 0.06 -0.05 -0.09
17 1 0.12 0.20 0.03 -0.03 0.03 0.02 -0.07 -0.19 -0.03
18 1 0.04 -0.09 -0.01 0.00 0.02 -0.02 0.00 0.08 -0.08
19 1 0.19 -0.02 -0.03 -0.04 0.03 0.01 -0.18 0.13 0.05
20 1 0.10 -0.09 0.00 0.01 0.01 0.00 0.09 0.10 0.03
21 1 -0.01 0.11 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.10
22 1 0.04 0.03 -0.30 -0.02 -0.01 0.03 -0.08 0.00 0.07
23 1 -0.24 -0.47 -0.17 0.00 0.03 0.02 0.03 0.08 0.05
24 1 0.13 0.04 -0.16 -0.11 -0.02 0.02 -0.11 -0.07 0.10
25 1 -0.08 -0.04 -0.08 0.00 -0.05 -0.01 0.03 0.03 0.04
26 1 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.01 0.01 -0.01
27 1 -0.02 -0.05 -0.13 0.00 0.01 0.07 0.00 0.01 0.04
28 1 0.01 -0.04 -0.01 -0.19 -0.03 -0.07 0.10 -0.02 -0.19
29 1 0.01 0.06 0.23 -0.18 0.19 0.33 0.17 0.16 0.52
30 1 -0.01 -0.08 -0.11 -0.10 0.33 -0.17 0.08 -0.17 0.01
31 8 0.00 0.03 -0.01 0.05 -0.16 0.08 -0.03 0.08 0.02
32 1 0.02 0.04 0.23 0.17 0.20 0.22 -0.04 0.12 0.39
33 6 -0.02 0.04 -0.01 0.05 -0.24 0.08 -0.01 0.09 -0.03
34 1 -0.01 0.05 -0.03 0.09 -0.25 0.07 0.00 0.11 -0.05
35 1 -0.05 0.04 -0.03 0.07 -0.28 0.09 -0.02 0.05 -0.03
36 1 -0.03 0.03 0.02 0.08 -0.17 0.07 -0.01 0.10 -0.02
22 23 24
A A A
Frequencies -- 491.9850 546.5811 567.2138
Red. masses -- 2.1401 4.0452 4.7068
Frc consts -- 0.3052 0.7120 0.8922
IR Inten -- 7.2363 29.9608 8.4585
Dip. str. -- 58.6778 218.6783 59.4910
Rot. str. -- -5.2115 5.4537 5.7114
E-M angle -- 98.5400 84.1824 83.9664
1 6 0.12 -0.04 0.05 0.02 -0.06 0.02 -0.04 0.08 -0.03
2 6 0.12 -0.11 -0.07 0.00 0.03 0.02 -0.03 0.00 0.00
3 6 -0.12 -0.04 -0.06 -0.07 0.06 0.00 0.03 -0.02 0.00
4 6 -0.02 0.08 0.02 -0.15 -0.10 0.05 0.05 0.02 -0.02
5 6 -0.01 0.07 -0.02 -0.04 -0.15 -0.07 -0.01 0.04 -0.02
6 6 0.06 -0.02 0.01 -0.05 -0.10 -0.10 -0.02 0.03 0.01
7 8 0.01 0.01 0.03 0.20 0.11 -0.01 -0.04 -0.03 0.00
8 7 -0.05 0.00 0.01 0.03 0.10 -0.05 0.01 -0.03 0.02
9 6 -0.01 0.01 -0.02 0.00 0.02 0.05 0.01 0.00 0.01
10 6 0.02 0.01 -0.01 -0.04 -0.07 -0.12 0.03 -0.15 0.07
11 6 0.01 0.01 -0.04 0.03 0.00 0.10 0.13 -0.20 0.05
12 6 0.01 0.03 0.02 0.03 -0.02 -0.05 0.05 0.06 -0.02
13 6 -0.02 0.00 -0.01 0.06 0.03 -0.02 0.14 0.17 -0.07
14 6 -0.04 -0.01 -0.04 0.00 0.10 0.16 -0.06 0.16 -0.08
15 6 -0.02 -0.01 0.00 0.00 0.03 0.01 0.05 -0.05 0.01
16 1 0.02 -0.14 0.24 0.11 -0.19 0.17 -0.06 0.12 -0.07
17 1 0.22 0.16 0.12 0.01 0.12 0.08 -0.05 0.02 -0.05
18 1 0.13 -0.04 0.19 0.06 0.08 0.03 -0.10 -0.05 0.03
19 1 0.23 -0.29 -0.10 -0.02 0.03 0.02 0.03 -0.02 0.00
20 1 -0.39 -0.14 -0.08 -0.01 0.05 0.00 0.03 -0.01 0.00
21 1 -0.05 -0.03 0.26 -0.12 0.15 -0.03 0.04 -0.05 -0.01
22 1 0.03 -0.12 0.24 -0.37 -0.24 0.26 0.07 0.03 -0.04
23 1 0.05 0.34 0.13 -0.08 0.16 0.16 0.08 -0.01 -0.02
24 1 -0.17 -0.08 0.07 -0.08 0.03 0.01 0.15 0.07 -0.04
25 1 0.01 0.03 0.00 -0.05 -0.13 -0.03 0.00 0.03 0.02
26 1 0.00 -0.02 -0.06 0.02 0.02 0.18 0.00 0.00 0.00
27 1 0.01 0.03 0.00 0.01 0.02 0.15 0.00 0.00 -0.03
28 1 0.01 0.00 -0.04 0.06 0.05 0.17 0.07 -0.26 0.07
29 1 0.03 0.06 0.09 -0.03 -0.07 -0.21 -0.20 0.12 0.00
30 1 0.00 -0.02 0.05 0.04 -0.07 -0.25 0.16 0.13 -0.02
31 8 -0.05 0.01 0.01 -0.06 -0.02 -0.04 -0.30 0.00 0.03
32 1 -0.03 0.02 0.07 0.05 -0.03 -0.13 0.33 -0.10 0.02
33 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.05 0.02
34 1 0.03 -0.02 0.00 0.05 -0.08 0.02 0.15 -0.25 0.07
35 1 0.03 -0.03 0.01 0.02 -0.02 0.00 0.15 -0.25 0.08
36 1 0.03 0.05 -0.02 0.04 0.07 0.00 0.19 0.28 -0.12
25 26 27
A A A
Frequencies -- 591.2525 633.3383 677.5670
Red. masses -- 3.1487 4.5361 5.2073
Frc consts -- 0.6485 1.0720 1.4085
IR Inten -- 12.8300 10.8406 5.3675
Dip. str. -- 86.5684 68.2851 31.6027
Rot. str. -- 34.3886 7.6576 4.5397
E-M angle -- 38.5470 79.5794 77.3397
1 6 -0.02 0.17 -0.05 -0.01 0.02 -0.01 -0.02 0.11 -0.01
2 6 0.07 0.02 -0.03 0.02 -0.01 -0.02 -0.03 0.02 0.01
3 6 0.01 0.00 -0.01 0.07 -0.02 0.00 -0.03 0.00 -0.01
4 6 -0.06 -0.09 -0.01 0.13 0.10 -0.04 -0.07 -0.08 0.01
5 6 -0.07 -0.05 -0.13 -0.03 0.11 0.01 0.00 -0.04 -0.04
6 6 -0.14 0.03 0.03 -0.06 -0.03 0.01 0.04 0.04 0.02
7 8 0.08 -0.02 -0.03 -0.08 -0.03 0.04 0.05 0.00 -0.03
8 7 -0.01 -0.12 0.12 -0.07 -0.10 0.11 -0.06 -0.11 0.09
9 6 0.02 0.02 0.05 0.00 0.01 0.04 0.00 0.00 0.03
10 6 -0.10 0.04 0.08 -0.09 -0.08 -0.26 0.18 -0.01 -0.01
11 6 -0.03 -0.02 -0.03 -0.03 0.00 -0.02 0.11 0.06 -0.10
12 6 0.01 -0.07 0.03 0.01 -0.04 0.10 0.04 0.35 -0.04
13 6 0.07 -0.01 0.01 0.05 -0.05 -0.10 -0.20 0.03 -0.06
14 6 0.03 -0.02 -0.08 0.04 0.12 0.30 -0.04 -0.02 0.14
15 6 -0.02 0.08 -0.02 -0.02 0.06 -0.05 0.02 -0.23 0.04
16 1 -0.05 0.20 -0.07 0.01 0.04 -0.05 -0.07 0.18 -0.09
17 1 0.05 0.10 -0.06 0.03 -0.04 -0.03 -0.05 0.02 -0.05
18 1 -0.12 -0.08 0.21 -0.04 -0.05 0.03 -0.11 -0.02 0.06
19 1 0.30 -0.14 -0.04 0.08 -0.06 -0.02 0.03 -0.01 0.01
20 1 -0.08 -0.06 -0.03 -0.06 -0.04 -0.01 0.03 0.00 -0.01
21 1 0.01 0.08 0.12 0.14 -0.12 0.10 -0.07 0.06 -0.06
22 1 -0.22 -0.25 0.21 0.21 0.08 -0.03 -0.14 -0.11 0.05
23 1 0.10 0.18 0.11 0.19 0.11 -0.03 -0.04 -0.02 0.03
24 1 0.44 0.18 -0.04 0.13 0.03 0.06 0.18 0.05 0.04
25 1 0.02 0.17 0.14 0.04 0.13 0.11 0.06 0.16 0.12
26 1 0.02 -0.01 -0.05 0.00 -0.03 -0.09 0.00 -0.03 -0.13
27 1 0.03 0.03 -0.08 0.02 0.03 -0.02 0.02 0.03 -0.06
28 1 0.05 0.04 -0.11 0.05 0.11 0.10 -0.08 -0.15 -0.08
29 1 -0.01 -0.05 0.08 0.00 -0.06 0.05 0.13 0.32 -0.08
30 1 0.06 0.07 0.10 0.00 -0.19 -0.58 -0.17 -0.20 -0.24
31 8 0.06 0.00 0.02 0.01 -0.02 -0.06 0.05 -0.02 -0.01
32 1 0.02 0.07 -0.02 -0.02 0.00 -0.21 -0.08 -0.27 -0.14
33 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.02
34 1 -0.02 0.05 -0.01 0.01 -0.02 0.00 -0.03 -0.03 0.02
35 1 -0.01 0.02 -0.01 -0.01 0.05 -0.02 -0.03 -0.01 0.01
36 1 -0.02 -0.05 0.01 0.00 0.01 0.03 -0.04 -0.11 0.04
28 29 30
A A A
Frequencies -- 703.0141 710.9865 763.6198
Red. masses -- 2.6882 2.2204 1.5293
Frc consts -- 0.7828 0.6613 0.5254
IR Inten -- 0.9906 38.1550 144.4501
Dip. str. -- 5.6214 214.0907 754.6541
Rot. str. -- 0.1425 -21.6215 110.0776
E-M angle -- 88.1291 106.3852 61.9848
1 6 -0.06 0.10 -0.04 0.03 -0.06 0.03 0.00 -0.08 -0.03
2 6 -0.05 0.05 -0.04 0.02 -0.02 0.01 0.01 -0.02 -0.01
3 6 -0.06 0.06 -0.04 -0.01 -0.01 0.01 0.00 0.02 0.02
4 6 0.03 0.02 0.04 -0.04 -0.02 0.00 0.02 0.04 0.03
5 6 0.17 -0.18 0.18 -0.02 0.03 -0.04 0.02 0.00 0.04
6 6 0.03 -0.02 0.01 0.01 0.03 0.00 -0.03 -0.01 -0.10
7 8 0.00 0.01 -0.08 0.01 0.00 0.01 -0.01 0.02 0.01
8 7 0.02 0.00 -0.01 0.00 0.05 -0.05 -0.10 -0.03 -0.01
9 6 -0.01 -0.02 -0.04 0.00 0.00 -0.01 0.01 0.02 0.04
10 6 0.00 0.02 0.04 0.00 0.07 0.19 0.00 0.00 0.00
11 6 -0.02 -0.02 -0.04 -0.03 -0.05 -0.08 0.01 0.01 0.01
12 6 -0.01 -0.02 0.06 0.00 -0.01 0.15 0.01 0.02 -0.01
13 6 0.01 -0.02 -0.03 0.02 -0.03 -0.06 -0.01 0.01 0.01
14 6 0.01 0.02 0.04 0.01 0.03 0.06 0.00 -0.02 -0.04
15 6 0.00 0.01 -0.04 0.00 0.00 -0.08 0.00 0.00 0.05
16 1 -0.05 -0.06 0.18 0.03 -0.02 -0.03 0.04 -0.25 0.19
17 1 0.04 0.30 0.04 -0.02 -0.09 0.01 -0.01 0.18 0.05
18 1 -0.19 0.03 0.37 0.11 0.01 -0.14 0.07 0.03 -0.02
19 1 0.24 -0.26 -0.09 -0.11 0.09 0.03 0.01 0.02 0.00
20 1 -0.32 -0.07 -0.07 0.10 0.03 0.02 0.05 0.03 0.02
21 1 0.05 -0.07 0.23 -0.06 0.05 -0.09 -0.01 0.00 -0.03
22 1 0.07 0.15 -0.11 -0.04 -0.03 0.02 0.05 0.13 -0.08
23 1 -0.31 -0.13 -0.05 0.03 -0.01 0.01 -0.02 -0.08 -0.03
24 1 -0.03 -0.03 0.00 0.05 0.08 -0.06 0.65 0.49 -0.14
25 1 -0.02 0.00 -0.03 -0.01 -0.08 -0.06 0.03 -0.07 -0.01
26 1 -0.01 -0.01 -0.03 0.02 -0.01 0.04 0.07 -0.12 -0.01
27 1 -0.01 -0.03 -0.05 0.02 0.01 0.05 0.10 0.11 0.16
28 1 -0.01 -0.04 -0.14 -0.04 -0.19 -0.54 0.00 -0.03 -0.05
29 1 -0.02 -0.04 0.01 -0.04 -0.08 -0.08 0.00 0.01 -0.03
30 1 0.00 -0.04 -0.16 -0.01 -0.12 -0.41 0.00 0.01 0.05
31 8 -0.02 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01
32 1 0.00 -0.03 -0.15 -0.03 -0.14 -0.47 0.02 -0.06 -0.10
33 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
34 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00
35 1 0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00
36 1 0.01 0.02 -0.01 0.01 0.02 -0.03 -0.01 -0.02 0.00
31 32 33
A A A
Frequencies -- 786.3538 803.8273 823.7053
Red. masses -- 1.7174 2.4515 1.7449
Frc consts -- 0.6257 0.9333 0.6975
IR Inten -- 84.1299 54.7556 25.6977
Dip. str. -- 426.8149 271.7522 124.4598
Rot. str. -- 51.5434 5.9842 -93.5656
E-M angle -- 79.9134 84.4444 134.7616
1 6 -0.02 -0.01 0.00 0.03 0.06 -0.04 0.04 0.03 0.09
2 6 0.00 0.02 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.07
3 6 0.06 0.01 -0.01 -0.09 -0.03 0.02 -0.02 -0.01 -0.08
4 6 0.05 0.03 -0.03 -0.06 -0.03 0.07 0.01 -0.06 -0.06
5 6 -0.04 -0.02 0.02 0.04 0.07 -0.04 0.03 -0.06 0.05
6 6 -0.07 -0.06 -0.02 0.13 0.02 -0.03 0.03 0.08 0.04
7 8 -0.02 0.01 0.02 0.03 -0.02 -0.02 -0.01 0.00 -0.02
8 7 0.03 0.01 0.00 -0.03 -0.07 0.05 -0.06 0.02 -0.03
9 6 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.02 -0.02
10 6 -0.04 -0.03 -0.03 0.09 -0.01 -0.09 0.04 -0.01 -0.06
11 6 0.03 0.02 0.08 -0.04 0.05 0.04 -0.01 0.02 0.02
12 6 0.03 0.08 0.03 -0.03 -0.08 0.07 -0.02 -0.03 0.02
13 6 0.00 0.05 0.07 -0.01 -0.03 0.08 -0.01 -0.01 0.03
14 6 -0.02 -0.03 -0.10 0.02 -0.03 -0.05 0.01 -0.01 -0.02
15 6 -0.03 -0.01 0.02 0.07 0.03 -0.02 0.03 0.01 0.00
16 1 0.06 -0.04 0.02 -0.04 0.02 0.04 0.09 0.28 -0.27
17 1 -0.01 0.00 0.00 0.02 0.15 -0.01 -0.14 -0.33 -0.04
18 1 -0.05 -0.01 0.04 -0.04 0.00 0.04 0.11 0.05 -0.13
19 1 0.04 -0.05 -0.02 0.05 0.03 0.02 -0.27 0.06 0.05
20 1 -0.12 -0.02 -0.01 0.29 -0.01 0.02 -0.31 0.04 -0.05
21 1 0.13 -0.07 0.15 -0.23 0.09 -0.33 0.07 -0.08 0.18
22 1 0.02 -0.03 0.04 0.01 0.11 -0.11 0.06 -0.24 0.14
23 1 0.04 0.12 0.01 0.01 -0.27 -0.03 -0.14 0.23 0.05
24 1 -0.12 -0.10 0.03 -0.02 -0.06 0.08 0.29 0.26 -0.10
25 1 -0.02 0.00 0.00 0.04 0.13 0.10 0.04 -0.07 -0.05
26 1 -0.01 0.04 0.04 -0.01 0.01 -0.06 0.03 -0.09 -0.07
27 1 -0.02 -0.02 -0.02 0.00 0.02 -0.03 0.05 0.04 0.06
28 1 -0.02 -0.19 -0.50 -0.06 -0.05 -0.24 -0.03 -0.01 -0.02
29 1 -0.05 -0.13 -0.57 0.02 -0.25 -0.34 0.01 -0.08 -0.10
30 1 -0.02 -0.15 -0.37 -0.06 -0.10 -0.31 -0.03 -0.03 -0.11
31 8 0.04 0.00 0.01 -0.08 0.01 0.01 -0.03 0.00 0.00
32 1 -0.02 0.02 0.11 0.07 0.12 0.21 0.06 0.04 0.11
33 6 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 0.02 -0.01
34 1 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 0.00
35 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00
36 1 -0.02 -0.07 0.02 0.04 0.14 -0.04 0.02 0.06 -0.02
34 35 36
A A A
Frequencies -- 861.8098 867.9133 886.1243
Red. masses -- 1.9225 2.4426 1.9587
Frc consts -- 0.8413 1.0841 0.9062
IR Inten -- 5.7117 7.7754 20.0189
Dip. str. -- 26.4398 35.7397 90.1268
Rot. str. -- -9.8744 -27.0737 10.1176
E-M angle -- 110.7572 146.9349 78.1732
1 6 -0.05 -0.04 0.02 -0.11 0.01 -0.02 0.00 0.00 0.04
2 6 0.07 -0.10 -0.06 0.04 -0.11 -0.05 0.03 -0.04 -0.03
3 6 0.04 0.04 0.06 0.17 0.04 0.06 -0.04 0.01 0.01
4 6 -0.07 0.06 0.04 -0.08 0.09 -0.04 -0.03 0.01 0.05
5 6 0.05 -0.02 0.00 -0.04 -0.06 0.01 0.06 0.01 -0.01
6 6 -0.01 0.09 0.06 0.03 -0.02 -0.03 0.01 0.07 0.06
7 8 0.03 -0.01 -0.04 0.00 0.03 0.01 0.02 -0.02 -0.04
8 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 0.00
9 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.02 -0.02
10 6 -0.04 0.00 0.01 0.10 0.01 -0.02 -0.06 -0.03 -0.07
11 6 0.02 -0.04 -0.01 -0.03 0.06 -0.01 0.01 -0.05 -0.03
12 6 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 0.01 -0.01
13 6 0.02 0.03 0.02 -0.03 -0.05 0.01 0.03 0.06 0.06
14 6 -0.01 0.02 0.04 0.04 -0.03 -0.02 -0.03 -0.02 -0.09
15 6 -0.05 -0.04 -0.11 0.10 0.02 0.06 -0.05 0.05 0.14
16 1 -0.27 0.03 0.01 -0.24 0.01 0.04 -0.13 0.13 -0.09
17 1 -0.02 -0.05 0.01 -0.18 0.09 0.00 0.03 -0.14 0.00
18 1 0.11 -0.10 -0.20 -0.06 -0.25 -0.30 0.09 0.00 -0.05
19 1 -0.05 0.00 -0.05 -0.10 0.04 -0.03 -0.03 -0.03 -0.03
20 1 0.05 0.02 0.05 -0.11 0.07 0.08 0.06 -0.03 0.00
21 1 0.00 0.16 0.09 0.23 0.04 0.31 -0.09 0.11 -0.04
22 1 -0.19 0.18 -0.06 -0.32 0.05 0.06 -0.02 0.12 -0.07
23 1 -0.12 -0.07 -0.02 -0.13 0.23 0.02 -0.06 -0.15 -0.02
24 1 0.10 0.08 -0.07 -0.10 -0.09 0.04 -0.07 -0.04 -0.01
25 1 0.00 -0.01 -0.02 0.01 0.06 0.05 0.01 0.01 0.00
26 1 0.00 -0.03 -0.04 -0.01 0.02 -0.02 -0.01 -0.01 -0.04
27 1 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.04
28 1 0.02 0.01 0.14 -0.07 0.00 -0.05 0.05 0.08 0.30
29 1 -0.07 -0.02 -0.12 0.12 -0.05 0.05 -0.09 0.02 -0.03
30 1 0.00 -0.07 -0.21 -0.04 0.02 0.06 0.01 -0.11 -0.36
31 8 0.03 0.00 -0.01 -0.07 0.00 0.01 0.04 0.01 0.01
32 1 0.05 0.23 0.69 0.04 -0.13 -0.38 -0.13 -0.23 -0.65
33 6 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 -0.03 0.01
34 1 -0.01 0.01 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.01
35 1 -0.02 0.00 0.00 0.03 0.00 0.01 -0.01 0.01 0.00
36 1 -0.01 -0.05 0.05 0.03 0.13 -0.06 -0.02 -0.09 0.01
37 38 39
A A A
Frequencies -- 902.9701 920.4774 956.8041
Red. masses -- 1.5918 1.6834 2.2523
Frc consts -- 0.7647 0.8404 1.2149
IR Inten -- 2.0400 7.7696 5.4053
Dip. str. -- 9.0130 33.6738 22.5373
Rot. str. -- -8.1932 -7.6012 -16.6316
E-M angle -- 112.6415 98.3573 108.7616
1 6 0.00 0.02 0.04 0.02 0.06 -0.08 0.13 0.09 0.00
2 6 0.03 -0.04 -0.02 0.04 -0.06 0.08 -0.10 -0.03 0.00
3 6 -0.02 0.01 0.00 -0.06 -0.05 0.01 0.03 -0.12 0.05
4 6 -0.03 0.02 0.04 -0.01 0.02 -0.08 -0.07 0.15 -0.03
5 6 0.04 0.01 0.00 0.05 -0.04 0.07 -0.02 -0.07 0.00
6 6 0.01 0.04 0.00 0.03 0.01 -0.05 0.01 -0.06 0.11
7 8 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.01 0.01 -0.01
8 7 -0.01 -0.01 0.01 0.01 -0.03 0.03 -0.01 0.06 -0.02
9 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 -0.06
10 6 -0.04 -0.02 -0.07 -0.04 0.00 0.01 -0.01 -0.02 -0.01
11 6 0.02 0.01 0.12 0.01 -0.03 0.00 0.01 0.01 0.01
12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00
13 6 0.01 -0.02 -0.11 0.02 0.02 -0.01 -0.02 -0.01 0.00
14 6 -0.02 0.02 0.03 -0.03 0.01 0.00 -0.01 0.00 0.00
15 6 -0.04 0.01 0.02 -0.05 0.01 0.00 -0.01 0.03 0.00
16 1 -0.05 0.12 -0.09 -0.02 -0.08 0.14 0.18 0.11 -0.05
17 1 -0.07 -0.10 -0.01 -0.06 0.31 -0.01 0.35 -0.05 -0.03
18 1 0.07 -0.02 -0.08 0.11 -0.10 -0.35 -0.32 -0.21 0.03
19 1 -0.08 -0.03 -0.03 -0.06 0.41 0.18 0.06 -0.01 0.02
20 1 0.01 -0.04 -0.01 0.05 0.35 0.12 0.23 -0.06 0.06
21 1 -0.05 0.09 0.01 -0.10 -0.10 -0.23 0.03 -0.33 -0.26
22 1 -0.01 0.10 -0.06 0.11 -0.20 0.14 -0.31 0.18 0.00
23 1 -0.08 -0.11 -0.02 -0.11 0.31 0.03 0.02 0.11 -0.03
24 1 -0.04 -0.04 0.00 -0.09 -0.11 0.01 0.18 0.20 0.03
25 1 0.01 0.04 0.03 0.00 0.11 0.08 0.00 -0.19 -0.16
26 1 -0.01 0.01 -0.03 -0.03 0.05 -0.02 0.04 -0.12 -0.02
27 1 -0.01 -0.01 -0.03 -0.03 -0.04 -0.09 0.05 0.04 0.12
28 1 -0.03 -0.25 -0.62 0.03 -0.01 0.02 0.04 0.02 -0.06
29 1 -0.06 0.01 0.00 -0.08 0.02 0.00 0.01 0.00 -0.04
30 1 0.06 0.22 0.56 0.02 0.00 -0.01 -0.01 -0.02 0.06
31 8 0.03 0.00 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00
32 1 -0.06 -0.04 -0.12 -0.08 0.02 0.00 0.00 0.02 -0.02
33 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00
34 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
35 1 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
36 1 -0.01 -0.05 0.02 -0.02 -0.07 0.03 0.00 -0.01 0.01
40 41 42
A A A
Frequencies -- 967.5722 984.2189 1008.9806
Red. masses -- 2.1262 1.3084 5.9451
Frc consts -- 1.1728 0.7468 3.5660
IR Inten -- 3.0259 0.1780 3.9087
Dip. str. -- 12.4759 0.7217 15.4545
Rot. str. -- 12.5729 -1.1262 -3.8241
E-M angle -- 56.8534 146.4440 110.2185
1 6 -0.07 -0.05 -0.03 -0.01 0.00 0.00 0.03 0.01 0.00
2 6 0.05 0.01 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.01
3 6 -0.07 0.04 0.06 -0.01 0.00 0.01 0.00 -0.03 0.00
4 6 0.07 -0.05 -0.07 0.01 0.00 -0.01 -0.01 0.02 0.00
5 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01
6 6 -0.07 0.03 0.17 -0.01 0.00 0.02 -0.01 0.01 0.00
7 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.01 0.07 0.01 0.00 0.01 0.00 0.00 0.00 0.00
9 6 -0.02 -0.05 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01
10 6 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.01
11 6 -0.02 0.04 0.01 0.00 0.03 0.06 -0.27 0.24 -0.06
12 6 0.01 0.02 0.02 -0.01 -0.04 -0.12 0.00 -0.04 0.01
13 6 -0.02 -0.03 -0.02 0.00 0.02 0.07 0.34 0.14 -0.08
14 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.01
15 6 0.06 -0.01 0.02 0.01 -0.01 -0.02 -0.08 -0.37 0.13
16 1 -0.37 -0.11 0.17 -0.03 -0.01 0.02 0.05 0.00 0.00
17 1 0.24 0.08 0.04 0.02 0.01 0.00 0.04 -0.01 0.00
18 1 0.08 0.06 0.05 0.01 0.00 0.00 -0.02 -0.01 0.01
19 1 0.30 0.16 0.02 0.04 0.02 0.00 0.03 0.02 0.01
20 1 0.17 0.24 0.11 0.03 0.03 0.02 0.03 -0.03 0.00
21 1 -0.17 0.15 -0.19 -0.03 0.02 -0.03 0.01 -0.09 -0.05
22 1 0.08 -0.21 0.11 0.01 -0.02 0.01 -0.05 0.03 0.00
23 1 0.29 0.13 0.03 0.04 0.01 0.00 -0.03 0.02 -0.01
24 1 0.09 0.12 -0.04 0.01 0.02 0.00 0.02 0.01 0.00
25 1 -0.02 -0.12 -0.12 0.00 -0.02 -0.02 0.00 0.00 0.00
26 1 0.01 -0.09 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00
27 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01
28 1 -0.04 -0.01 -0.09 -0.03 -0.14 -0.40 -0.21 0.31 -0.12
29 1 0.09 -0.07 -0.19 0.07 0.26 0.72 -0.02 -0.02 0.01
30 1 -0.01 0.05 0.17 -0.04 -0.16 -0.41 0.31 0.27 -0.13
31 8 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.01
32 1 0.10 -0.05 -0.07 0.02 0.01 0.04 -0.12 -0.35 0.21
33 6 0.00 0.04 -0.01 0.00 0.01 0.00 0.01 0.04 -0.01
34 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01
35 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02
36 1 0.02 0.08 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00
43 44 45
A A A
Frequencies -- 1031.6464 1049.3834 1063.0056
Red. masses -- 3.3943 1.8527 3.6913
Frc consts -- 2.1285 1.2020 2.4575
IR Inten -- 19.1787 6.7040 74.1660
Dip. str. -- 74.1646 25.4863 278.3406
Rot. str. -- -60.5722 0.5684 79.3769
E-M angle -- 147.2601 88.5350 78.2781
1 6 -0.02 -0.07 -0.04 0.04 -0.12 -0.01 -0.02 0.01 0.03
2 6 -0.11 0.05 -0.04 -0.04 0.06 0.02 0.06 0.00 0.01
3 6 0.09 0.07 0.05 0.05 -0.05 0.00 -0.04 -0.04 -0.02
4 6 -0.03 -0.12 -0.08 -0.02 0.01 -0.02 0.02 0.06 0.02
5 6 -0.02 0.05 -0.01 -0.01 -0.04 0.00 -0.02 -0.05 0.01
6 6 0.22 0.03 0.04 -0.05 0.18 0.01 -0.10 0.00 -0.01
7 8 -0.02 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 -0.01
8 7 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01
9 6 -0.04 -0.01 -0.02 0.03 -0.03 0.05 0.02 0.00 0.01
10 6 0.07 0.03 -0.04 0.02 0.02 -0.03 0.02 -0.02 0.02
11 6 0.03 -0.02 0.02 0.04 -0.02 0.01 -0.03 0.09 -0.03
12 6 -0.03 -0.10 0.03 -0.02 -0.03 0.01 0.04 -0.09 0.03
13 6 0.04 0.04 -0.02 -0.02 0.01 0.00 -0.07 -0.04 0.02
14 6 -0.09 0.06 -0.01 0.02 -0.01 0.00 -0.05 0.11 -0.04
15 6 -0.09 0.00 0.01 0.01 -0.01 0.01 0.10 -0.06 0.01
16 1 -0.16 -0.13 0.10 -0.07 -0.16 0.10 -0.03 0.06 -0.04
17 1 0.14 0.09 0.02 0.21 0.03 0.05 -0.07 -0.05 0.00
18 1 -0.30 -0.06 0.17 0.10 0.21 0.19 0.19 0.10 -0.01
19 1 0.12 -0.11 -0.05 0.16 0.03 0.03 0.01 0.05 0.01
20 1 -0.07 0.11 0.07 0.01 -0.07 -0.01 0.07 -0.10 -0.04
21 1 0.10 0.13 0.17 0.16 -0.41 -0.09 -0.04 -0.11 -0.11
22 1 -0.17 -0.28 0.13 -0.27 0.03 0.02 0.02 0.12 -0.05
23 1 0.08 0.16 0.05 -0.13 0.07 -0.01 0.07 -0.05 -0.02
24 1 0.11 0.11 0.16 -0.10 -0.11 -0.27 -0.05 -0.05 -0.11
25 1 0.08 -0.06 -0.05 -0.01 0.30 0.23 -0.05 0.05 0.04
26 1 0.03 -0.17 -0.14 -0.08 0.14 -0.08 -0.03 0.10 0.06
27 1 0.09 0.11 0.12 -0.07 -0.11 -0.28 -0.05 -0.07 -0.09
28 1 0.05 -0.04 -0.08 0.04 -0.04 -0.05 0.07 0.19 -0.06
29 1 -0.21 -0.06 0.06 -0.06 -0.02 0.02 0.42 -0.18 0.03
30 1 0.03 0.06 -0.02 -0.07 0.14 -0.05 -0.05 -0.12 0.05
31 8 0.05 0.12 -0.05 -0.01 -0.02 0.01 0.02 0.24 -0.09
32 1 -0.24 0.04 0.01 -0.01 -0.01 -0.02 0.44 -0.13 0.01
33 6 -0.01 -0.15 0.05 0.00 0.02 -0.01 -0.07 -0.24 0.09
34 1 -0.04 -0.05 0.02 0.01 0.00 0.00 -0.01 -0.22 0.05
35 1 -0.04 -0.05 0.03 0.01 0.01 0.00 0.00 -0.20 0.10
36 1 -0.03 -0.18 0.07 0.01 0.03 -0.01 0.02 -0.05 0.02
46 47 48
A A A
Frequencies -- 1076.7050 1090.5213 1101.2238
Red. masses -- 2.0881 1.9973 2.6158
Frc consts -- 1.4262 1.3994 1.8690
IR Inten -- 0.9546 2.3267 53.0164
Dip. str. -- 3.5370 8.5117 192.0623
Rot. str. -- 2.5831 14.4815 -12.8399
E-M angle -- 67.9038 63.5834 99.0768
1 6 0.12 0.01 0.02 -0.05 0.03 0.07 0.05 0.01 -0.03
2 6 -0.10 -0.11 -0.07 0.06 0.03 -0.05 -0.01 -0.05 0.02
3 6 -0.04 0.12 0.08 -0.05 -0.02 0.04 -0.03 0.05 -0.01
4 6 0.08 -0.03 -0.02 0.05 0.06 -0.06 0.05 0.02 0.01
5 6 -0.01 -0.05 0.03 -0.07 -0.15 0.04 -0.07 -0.08 -0.01
6 6 -0.05 0.03 -0.02 0.08 -0.02 -0.04 -0.02 0.05 -0.08
7 8 -0.02 0.01 0.01 -0.02 0.04 0.03 0.00 0.02 0.01
8 7 -0.03 -0.03 -0.08 -0.02 -0.04 -0.07 0.04 0.11 0.20
9 6 0.04 0.03 0.07 0.00 0.04 0.06 -0.04 -0.14 -0.11
10 6 0.00 0.00 0.01 0.04 0.02 0.01 0.03 0.04 0.00
11 6 0.01 0.01 -0.01 0.01 -0.02 0.00 0.08 0.00 -0.01
12 6 -0.01 -0.02 0.01 -0.02 0.00 0.00 -0.02 -0.06 0.02
13 6 -0.02 0.01 0.00 0.03 0.01 0.00 -0.04 0.04 -0.01
14 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00
15 6 0.01 -0.02 0.01 -0.04 0.02 -0.01 -0.02 -0.03 0.01
16 1 0.16 0.06 -0.07 -0.32 0.22 -0.10 0.17 -0.04 -0.01
17 1 0.28 -0.14 -0.02 -0.19 -0.12 0.01 -0.23 0.14 -0.02
18 1 -0.31 -0.29 -0.10 0.23 0.21 0.13 0.15 0.06 -0.06
19 1 -0.17 -0.21 -0.10 0.08 -0.07 -0.07 -0.32 -0.18 -0.05
20 1 0.02 0.27 0.12 0.24 -0.21 -0.03 0.01 -0.15 -0.07
21 1 -0.12 0.31 0.04 -0.09 -0.08 -0.21 -0.02 0.06 0.03
22 1 0.09 -0.07 0.03 -0.16 0.05 0.01 -0.07 0.11 -0.06
23 1 0.25 0.01 0.01 0.53 0.04 -0.03 0.38 -0.13 -0.02
24 1 -0.06 -0.09 -0.23 0.00 -0.02 0.00 0.02 0.10 0.18
25 1 -0.04 0.17 0.15 0.05 0.06 0.07 0.03 0.01 -0.02
26 1 -0.04 0.18 0.07 0.01 0.00 -0.02 -0.03 -0.14 -0.19
27 1 -0.07 -0.07 -0.16 0.03 0.07 0.04 0.01 -0.08 -0.12
28 1 0.08 0.08 -0.02 -0.06 -0.09 0.06 0.19 0.12 -0.03
29 1 0.01 -0.02 0.01 -0.14 0.03 0.00 -0.06 -0.06 0.02
30 1 -0.05 0.09 -0.03 0.04 -0.02 0.00 -0.16 0.38 -0.13
31 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00
32 1 0.04 -0.03 0.01 -0.19 0.06 0.01 -0.12 0.00 0.03
33 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00
34 1 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00
35 1 0.01 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.00 0.00
36 1 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.01 0.02 -0.01
49 50 51
A A A
Frequencies -- 1112.0356 1141.7705 1153.7372
Red. masses -- 1.7399 1.7079 1.4123
Frc consts -- 1.2677 1.3118 1.1076
IR Inten -- 20.3417 46.5917 2.7164
Dip. str. -- 72.9752 162.7935 9.3928
Rot. str. -- 12.1759 -59.5839 2.5415
E-M angle -- 68.6180 116.0577 83.1785
1 6 -0.06 0.01 0.03 -0.04 -0.02 0.03 0.01 0.01 -0.01
2 6 0.05 0.02 -0.01 0.02 0.06 -0.02 -0.01 -0.02 0.00
3 6 0.00 -0.04 0.00 0.02 -0.08 0.04 0.00 0.03 -0.01
4 6 -0.02 0.02 0.00 -0.09 0.02 -0.09 0.03 -0.01 0.03
5 6 0.03 0.02 0.01 0.11 0.04 0.07 -0.04 -0.01 -0.02
6 6 -0.04 -0.06 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.02
7 8 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01
8 7 0.00 -0.04 -0.05 -0.04 0.02 0.04 -0.07 -0.02 0.05
9 6 0.00 0.06 0.02 0.06 -0.02 -0.03 0.11 0.03 -0.07
10 6 0.02 0.04 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.01
11 6 0.12 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00
12 6 -0.02 -0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00
13 6 -0.07 0.06 -0.02 0.00 0.00 0.00 0.01 0.00 0.00
14 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 -0.03 -0.05 0.02 0.00 0.00 0.00 -0.02 0.01 0.00
16 1 -0.01 0.05 -0.04 0.37 -0.10 -0.03 -0.21 0.06 0.01
17 1 0.07 -0.11 0.01 -0.21 -0.02 0.01 0.05 0.02 0.00
18 1 -0.04 -0.05 -0.01 -0.14 -0.06 0.07 0.08 0.06 0.00
19 1 0.16 0.11 0.03 0.00 -0.14 -0.07 0.00 0.04 0.02
20 1 0.03 0.03 0.02 0.21 -0.30 -0.04 -0.07 0.10 0.01
21 1 -0.04 0.03 -0.03 -0.17 0.43 0.03 0.07 -0.19 -0.02
22 1 0.10 -0.02 0.01 -0.10 -0.16 0.11 -0.02 0.05 -0.03
23 1 -0.14 0.04 0.00 0.22 0.16 0.00 -0.06 -0.05 0.00
24 1 -0.01 -0.04 0.06 0.03 0.04 -0.10 0.07 0.06 -0.02
25 1 0.00 -0.11 -0.08 -0.15 -0.02 -0.03 -0.30 -0.27 -0.23
26 1 0.04 -0.02 0.09 -0.04 0.21 0.19 0.00 0.36 0.52
27 1 0.03 0.08 0.16 -0.14 -0.22 -0.17 -0.24 -0.34 -0.08
28 1 0.35 0.23 -0.10 -0.02 -0.01 0.03 -0.01 -0.02 -0.01
29 1 0.00 -0.10 0.03 -0.01 0.01 -0.01 -0.10 0.01 0.00
30 1 -0.28 0.65 -0.22 0.01 -0.02 0.01 0.01 0.01 0.00
31 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00
32 1 -0.12 -0.03 0.03 0.03 0.00 0.00 -0.15 0.04 0.00
33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
34 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00
35 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01
36 1 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01
52 53 54
A A A
Frequencies -- 1170.5833 1173.9760 1184.3145
Red. masses -- 1.2717 2.0255 1.6856
Frc consts -- 1.0267 1.6447 1.3930
IR Inten -- 1.4968 19.7565 21.2521
Dip. str. -- 5.1011 67.1364 71.5882
Rot. str. -- -0.0454 99.0649 -1.6354
E-M angle -- 90.2589 30.0519 92.1720
1 6 0.00 0.00 0.00 0.01 0.03 -0.12 0.03 -0.01 0.02
2 6 0.00 0.00 0.00 -0.01 -0.02 0.08 -0.03 0.00 -0.04
3 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.01 0.01 0.04
4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.03
5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.02
6 6 0.00 0.00 0.00 0.08 -0.05 0.18 0.08 0.06 -0.09
7 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01
8 7 0.00 0.00 0.00 -0.03 -0.01 -0.10 0.00 -0.03 0.04
9 6 0.00 0.00 0.00 0.03 0.02 0.05 -0.01 0.02 -0.03
10 6 0.00 0.00 0.00 -0.06 -0.04 -0.01 -0.12 -0.04 0.03
11 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 -0.02 0.01
12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.01 -0.01
13 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00
14 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.02 -0.01
15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 -0.13 0.13 -0.16 0.09 -0.05
17 1 0.00 0.00 0.00 -0.21 0.35 -0.03 0.00 -0.06 0.00
18 1 0.00 0.00 0.00 0.19 0.11 -0.05 0.06 0.11 0.10
19 1 0.00 0.00 0.00 -0.36 -0.08 0.03 0.03 -0.08 -0.05
20 1 0.00 0.00 0.00 -0.05 -0.27 -0.13 0.04 0.06 0.05
21 1 0.00 0.00 0.00 0.04 0.07 0.12 0.03 -0.12 -0.06
22 1 0.00 0.00 0.00 -0.20 0.04 -0.01 -0.16 -0.06 0.04
23 1 0.00 0.00 0.00 0.33 -0.11 0.00 -0.03 0.07 0.01
24 1 0.00 0.00 0.00 0.06 0.04 -0.21 -0.05 -0.05 0.17
25 1 0.00 0.00 0.00 -0.03 0.08 0.07 -0.01 -0.13 -0.12
26 1 0.00 0.00 0.00 -0.02 0.09 -0.01 0.04 -0.03 0.11
27 1 0.00 0.00 0.00 -0.04 -0.04 -0.11 0.00 0.02 0.13
28 1 0.00 0.00 0.00 0.08 0.09 -0.07 -0.11 -0.08 0.04
29 1 0.00 0.00 0.00 0.26 -0.05 0.00 0.66 -0.11 -0.01
30 1 0.00 0.00 0.01 -0.09 0.21 -0.07 -0.13 0.28 -0.09
31 8 0.00 0.02 0.06 0.00 -0.02 0.01 0.00 -0.04 0.01
32 1 0.00 0.01 0.02 0.11 -0.04 -0.01 0.32 -0.07 -0.01
33 6 -0.01 -0.05 -0.13 0.01 0.01 -0.01 0.03 0.02 -0.01
34 1 -0.14 -0.53 0.39 -0.01 0.02 0.01 -0.03 0.06 0.00
35 1 0.16 0.65 -0.05 -0.01 0.04 -0.02 -0.03 0.05 -0.03
36 1 0.02 0.10 0.27 -0.02 -0.06 0.03 -0.04 -0.12 0.04
55 56 57
A A A
Frequencies -- 1194.9135 1206.2266 1215.6032
Red. masses -- 1.3045 1.4755 1.8735
Frc consts -- 1.0974 1.2648 1.6311
IR Inten -- 25.5140 16.2695 13.0327
Dip. str. -- 85.1823 53.8086 42.7710
Rot. str. -- -4.3638 -23.5171 -69.5126
E-M angle -- 92.8478 107.4265 130.9220
1 6 0.00 0.00 -0.01 0.03 0.00 -0.03 -0.03 0.00 0.05
2 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.02
3 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 0.00
4 6 0.00 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.02
5 6 0.02 0.01 0.02 0.03 0.01 0.02 -0.05 -0.01 -0.03
6 6 0.03 0.03 -0.02 -0.03 0.04 0.01 0.13 -0.07 -0.02
7 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.01
8 7 0.01 -0.03 0.01 0.02 -0.05 0.00 -0.04 0.09 0.00
9 6 -0.01 0.03 -0.02 -0.01 0.05 -0.01 0.03 -0.09 0.02
10 6 -0.07 -0.01 0.01 -0.01 0.00 0.00 -0.08 -0.03 0.03
11 6 0.03 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00
12 6 -0.04 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 -0.01
13 6 -0.03 -0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00
14 6 -0.01 0.03 -0.01 0.07 -0.05 0.01 0.01 0.01 -0.01
15 6 0.03 -0.03 0.01 -0.03 0.00 0.00 -0.04 -0.01 0.00
16 1 -0.06 0.02 -0.01 0.04 -0.03 0.02 -0.17 0.10 -0.04
17 1 0.00 0.03 0.00 -0.02 0.06 -0.01 -0.02 -0.07 0.02
18 1 0.11 0.10 0.04 0.09 0.07 0.01 -0.14 -0.08 0.02
19 1 -0.06 -0.06 -0.02 -0.11 -0.07 -0.02 0.17 0.08 0.01
20 1 0.02 -0.03 0.00 0.01 -0.06 -0.02 -0.01 0.10 0.04
21 1 0.02 -0.06 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00
22 1 -0.17 -0.02 0.02 -0.19 0.00 0.02 0.30 -0.02 -0.02
23 1 0.06 0.02 0.00 0.08 0.01 0.00 -0.13 0.01 0.00
24 1 -0.05 -0.07 0.09 -0.05 -0.09 0.06 0.12 0.19 -0.08
25 1 0.00 -0.10 -0.09 0.01 -0.12 -0.11 -0.02 0.22 0.20
26 1 0.04 -0.03 0.07 0.05 -0.06 0.07 -0.10 0.13 -0.13
27 1 0.01 0.04 0.12 0.02 0.07 0.17 -0.06 -0.16 -0.33
28 1 0.39 0.40 -0.18 -0.15 -0.15 0.06 0.11 0.11 -0.04
29 1 -0.43 0.08 0.00 0.08 0.01 -0.01 0.10 0.00 -0.01
30 1 0.08 -0.33 0.11 -0.01 0.09 -0.03 -0.03 0.05 -0.02
31 8 0.02 -0.04 0.01 0.05 0.04 -0.02 0.06 -0.03 0.00
32 1 0.38 -0.11 -0.01 -0.28 0.05 0.00 0.09 -0.03 0.01
33 6 -0.02 0.03 -0.01 -0.12 0.00 0.01 -0.08 0.03 0.00
34 1 0.05 -0.07 0.01 0.17 -0.30 0.01 0.14 -0.23 0.01
35 1 0.05 -0.06 0.03 0.18 -0.26 0.16 0.15 -0.19 0.11
36 1 0.01 0.10 -0.04 0.16 0.57 -0.22 0.09 0.39 -0.14
58 59 60
A A A
Frequencies -- 1250.1097 1277.9617 1279.1636
Red. masses -- 1.7750 1.5917 2.5030
Frc consts -- 1.6344 1.5316 2.4130
IR Inten -- 18.6648 87.4263 245.9512
Dip. str. -- 59.5639 272.9176 767.0616
Rot. str. -- -41.3116 42.4029 -18.9185
E-M angle -- 121.5704 84.4518 91.2477
1 6 0.00 -0.06 -0.02 0.05 -0.01 -0.03 0.03 0.00 -0.02
2 6 0.00 0.04 0.08 -0.03 0.02 -0.01 -0.01 0.01 -0.04
3 6 0.02 -0.02 -0.08 0.03 -0.02 0.08 0.00 -0.02 0.08
4 6 -0.04 0.07 0.02 -0.03 0.03 -0.03 0.01 0.02 -0.02
5 6 -0.07 -0.11 -0.01 -0.05 -0.04 -0.02 -0.04 -0.02 -0.02
6 6 0.03 0.12 0.00 0.02 0.02 0.02 -0.07 0.00 0.05
7 8 0.02 0.02 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01
8 7 0.00 -0.05 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00
9 6 0.00 0.04 -0.03 0.00 0.01 0.00 -0.01 0.02 0.00
10 6 -0.01 0.02 -0.01 -0.06 -0.01 0.01 0.14 0.00 -0.02
11 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.03 -0.01
12 6 0.00 -0.01 0.00 0.02 0.04 -0.01 -0.05 -0.07 0.03
13 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00
14 6 -0.03 0.02 -0.01 0.07 -0.09 0.03 -0.12 0.17 -0.05
15 6 0.00 -0.01 0.00 0.03 0.00 0.00 -0.07 0.01 0.00
16 1 -0.10 -0.08 0.06 -0.21 0.04 0.01 0.06 -0.03 0.01
17 1 0.20 0.01 0.02 -0.12 0.13 -0.01 -0.27 0.12 -0.01
18 1 -0.29 -0.25 -0.11 0.14 0.19 0.13 0.13 0.15 0.09
19 1 0.11 0.21 0.14 -0.25 -0.27 -0.10 -0.20 -0.27 -0.13
20 1 -0.05 -0.21 -0.13 0.19 -0.15 0.04 0.17 -0.04 0.07
21 1 -0.05 0.33 0.17 -0.03 0.12 0.02 -0.04 0.01 -0.05
22 1 0.45 0.02 -0.05 0.57 -0.14 0.01 0.36 -0.08 0.01
23 1 0.29 -0.10 -0.02 -0.34 0.16 0.00 -0.39 0.15 0.00
24 1 -0.07 -0.10 0.07 -0.01 -0.02 -0.01 -0.01 -0.04 -0.07
25 1 -0.02 -0.12 -0.12 0.01 -0.03 -0.03 0.01 -0.04 -0.04
26 1 0.05 -0.02 0.13 0.02 -0.02 0.01 0.03 -0.04 0.02
27 1 0.00 0.04 0.16 0.00 0.02 0.03 0.01 0.03 0.06
28 1 -0.06 -0.07 0.01 0.10 0.11 -0.06 -0.17 -0.17 0.08
29 1 0.06 -0.02 0.00 -0.13 0.07 -0.02 0.20 -0.13 0.03
30 1 0.01 -0.04 0.01 -0.02 0.08 -0.03 0.03 -0.15 0.05
31 8 0.02 -0.02 0.01 -0.05 0.06 -0.02 0.09 -0.11 0.03
32 1 0.15 -0.04 -0.01 -0.09 0.02 0.00 0.09 -0.02 -0.01
33 6 -0.01 0.02 0.00 0.01 -0.04 0.01 -0.02 0.07 -0.02
34 1 0.03 -0.04 0.01 -0.06 0.09 -0.02 0.09 -0.15 0.05
35 1 0.03 -0.04 0.02 -0.06 0.09 -0.03 0.09 -0.15 0.05
36 1 0.00 0.03 -0.01 0.01 -0.03 0.01 -0.03 0.03 -0.01
61 62 63
A A A
Frequencies -- 1301.1799 1329.7807 1337.8915
Red. masses -- 1.4903 1.9257 1.3592
Frc consts -- 1.4866 2.0063 1.4334
IR Inten -- 11.0163 10.3061 6.6063
Dip. str. -- 33.7757 30.9187 19.6991
Rot. str. -- -21.0467 6.8656 19.4469
E-M angle -- 120.5905 71.1728 70.3509
1 6 -0.03 -0.03 0.02 0.02 0.03 -0.01 0.00 0.01 0.01
2 6 0.05 0.03 -0.07 0.00 -0.01 0.01 -0.02 0.00 -0.04
3 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.06 -0.02 -0.01
4 6 0.05 0.00 0.02 -0.01 0.00 -0.01 -0.15 0.02 0.03
5 6 -0.06 -0.04 -0.03 0.01 0.02 0.00 0.04 0.00 0.02
6 6 0.06 0.07 0.08 -0.02 -0.07 0.00 -0.02 -0.01 0.00
7 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01
8 7 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00
9 6 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00
10 6 -0.04 0.03 -0.02 -0.01 0.18 -0.06 0.01 0.00 0.00
11 6 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00
12 6 0.02 0.01 0.00 0.08 -0.03 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00
14 6 0.00 -0.04 0.02 -0.13 -0.10 0.04 0.00 0.00 0.00
15 6 0.02 -0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00
16 1 0.53 -0.15 -0.02 -0.13 0.04 0.02 0.07 0.02 -0.03
17 1 -0.56 0.13 0.02 0.11 -0.03 -0.02 -0.06 0.01 0.00
18 1 -0.22 -0.19 -0.07 0.06 0.04 0.02 0.18 0.18 0.06
19 1 0.13 -0.06 -0.09 -0.10 -0.03 0.00 0.01 -0.12 -0.07
20 1 -0.03 0.26 0.09 0.02 -0.06 -0.01 -0.20 0.50 0.15
21 1 0.01 -0.22 -0.14 0.01 -0.01 0.00 0.14 -0.23 -0.02
22 1 -0.03 0.06 -0.02 0.02 -0.02 0.01 0.36 -0.12 0.05
23 1 -0.08 -0.03 0.00 -0.02 0.02 0.00 0.53 -0.23 -0.01
24 1 -0.02 -0.05 -0.05 0.00 0.02 0.01 -0.01 -0.01 -0.01
25 1 -0.01 -0.05 -0.05 -0.01 0.01 0.02 0.00 -0.01 0.00
26 1 0.03 -0.02 0.05 -0.01 0.02 -0.02 0.00 -0.01 0.00
27 1 -0.01 0.01 0.06 0.00 -0.02 -0.04 0.00 0.00 0.00
28 1 -0.01 -0.01 0.02 -0.28 -0.31 0.13 -0.01 -0.01 0.01
29 1 -0.10 0.03 -0.01 -0.42 0.08 0.01 0.00 0.00 0.00
30 1 -0.02 0.05 -0.02 -0.07 0.26 -0.09 0.00 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 0.13 -0.03 -0.01 0.61 -0.12 -0.01 -0.01 0.00 0.00
33 6 0.00 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00
34 1 0.00 0.01 -0.01 0.05 -0.07 0.00 0.00 0.00 0.00
35 1 0.00 0.01 0.00 0.05 -0.06 0.04 0.00 0.00 0.00
36 1 0.00 0.01 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00
64 65 66
A A A
Frequencies -- 1363.9110 1367.7645 1377.9411
Red. masses -- 1.9193 1.4754 1.7553
Frc consts -- 2.1036 1.6262 1.9637
IR Inten -- 16.3178 12.5327 12.6582
Dip. str. -- 47.7291 36.5545 36.6478
Rot. str. -- -10.9056 -19.2315 8.3405
E-M angle -- 97.5957 147.2838 29.7784
1 6 -0.12 0.04 -0.01 0.00 -0.02 0.00 -0.13 0.04 -0.01
2 6 0.00 -0.04 0.00 0.09 0.04 0.02 0.03 -0.04 0.00
3 6 0.00 -0.02 0.01 -0.04 0.12 0.04 -0.02 0.06 0.03
4 6 0.02 0.01 0.00 -0.06 -0.02 -0.02 -0.02 -0.01 -0.01
5 6 -0.04 -0.02 -0.01 0.03 0.03 0.02 -0.02 -0.01 0.00
6 6 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.05 0.04 0.00
7 8 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00
8 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
10 6 -0.01 0.07 -0.03 0.00 0.02 -0.01 0.00 -0.06 0.02
11 6 -0.08 -0.09 0.04 -0.02 -0.03 0.01 0.05 0.06 -0.02
12 6 0.06 -0.03 0.01 0.02 -0.01 0.00 -0.05 0.03 -0.01
13 6 -0.05 0.12 -0.04 -0.02 0.04 -0.01 0.05 -0.10 0.03
14 6 -0.06 -0.01 0.01 -0.01 0.01 0.00 0.04 0.01 -0.01
15 6 0.10 -0.02 0.00 0.03 -0.01 0.00 -0.08 0.02 0.00
16 1 0.44 -0.11 0.00 -0.17 0.00 0.03 0.46 -0.15 0.03
17 1 0.46 -0.09 -0.01 0.02 -0.03 0.00 0.50 -0.16 -0.02
18 1 0.28 0.20 0.05 -0.31 -0.33 -0.15 0.16 0.06 -0.03
19 1 -0.12 -0.05 -0.02 -0.20 -0.15 -0.06 -0.11 -0.04 -0.02
20 1 0.05 0.06 0.04 0.09 -0.35 -0.11 0.12 -0.21 -0.05
21 1 -0.01 0.06 0.05 0.15 -0.55 -0.19 0.08 -0.25 -0.05
22 1 0.04 0.02 -0.02 0.18 -0.13 0.04 0.18 -0.07 0.00
23 1 -0.08 0.04 0.00 0.11 -0.03 0.00 -0.01 0.04 0.01
24 1 0.03 0.04 0.11 0.01 0.01 0.00 0.00 0.00 0.05
25 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.02
26 1 -0.01 0.03 0.02 0.00 0.00 -0.01 0.00 0.02 0.04
27 1 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03
28 1 0.19 0.17 -0.08 0.08 0.07 -0.03 -0.17 -0.15 0.06
29 1 0.20 -0.06 0.01 0.09 -0.03 0.00 -0.10 0.05 -0.01
30 1 0.08 -0.26 0.09 0.03 -0.12 0.04 -0.05 0.21 -0.07
31 8 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01
32 1 -0.32 0.07 0.01 -0.15 0.03 0.01 0.28 -0.06 -0.01
33 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
34 1 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.02 -0.02
35 1 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.03 0.00
36 1 0.01 0.05 -0.02 0.01 0.01 -0.01 -0.01 -0.03 0.01
67 68 69
A A A
Frequencies -- 1387.0748 1454.4350 1456.3106
Red. masses -- 1.4511 1.6539 1.4269
Frc consts -- 1.6449 2.0614 1.7830
IR Inten -- 3.5526 24.3578 22.1382
Dip. str. -- 10.2177 66.8115 60.6450
Rot. str. -- 29.9441 -32.4847 14.1359
E-M angle -- 7.4422 116.7647 30.4274
1 6 0.04 0.02 0.03 0.00 0.00 0.00 0.02 0.02 -0.01
2 6 -0.10 -0.11 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00
3 6 0.02 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00
4 6 -0.04 -0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01
5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01
6 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.02 0.02
7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03
9 6 0.00 0.00 0.00 0.02 0.04 0.07 0.00 -0.06 -0.07
10 6 0.00 0.01 0.00 -0.08 0.10 -0.03 -0.05 0.07 -0.02
11 6 -0.01 -0.01 0.00 0.08 0.01 -0.01 0.05 0.01 -0.01
12 6 0.01 -0.01 0.00 -0.04 -0.04 0.02 -0.03 -0.03 0.01
13 6 -0.01 0.02 -0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.01
14 6 -0.01 -0.01 0.00 0.11 0.05 -0.02 0.08 0.03 -0.02
15 6 0.02 0.00 0.00 -0.02 -0.07 0.03 -0.01 -0.05 0.02
16 1 0.19 0.01 -0.02 0.03 0.02 -0.03 -0.04 -0.06 0.11
17 1 -0.31 0.00 0.00 0.03 0.04 0.01 -0.07 -0.11 -0.05
18 1 0.18 0.13 0.01 0.01 0.01 0.03 0.01 0.01 0.01
19 1 0.53 0.45 0.17 -0.02 0.03 0.01 -0.01 0.00 0.00
20 1 0.07 -0.42 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00
21 1 0.08 -0.08 0.01 0.00 0.00 -0.01 0.00 0.02 0.00
22 1 0.21 -0.07 -0.02 0.04 0.13 -0.17 -0.03 -0.11 0.15
23 1 0.03 0.07 0.02 0.04 0.18 0.09 -0.05 -0.16 -0.08
24 1 0.00 0.00 -0.03 -0.01 0.01 0.10 0.03 0.05 0.15
25 1 -0.02 0.01 0.00 -0.08 -0.38 -0.18 -0.01 0.47 0.24
26 1 -0.01 0.01 0.00 0.03 -0.11 -0.35 -0.07 0.19 0.34
27 1 0.01 0.01 0.02 -0.14 -0.11 -0.35 0.15 0.08 0.41
28 1 0.03 0.03 0.00 -0.19 -0.26 0.11 -0.13 -0.18 0.07
29 1 0.00 0.00 0.00 0.09 -0.08 0.02 0.06 -0.06 0.02
30 1 0.01 -0.02 0.01 0.07 -0.29 0.10 0.05 -0.21 0.07
31 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00
32 1 -0.04 0.01 0.00 0.06 -0.09 0.03 0.03 -0.06 0.02
33 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 -0.03 0.01
34 1 0.00 -0.01 0.00 -0.08 0.17 -0.08 -0.06 0.13 -0.06
35 1 0.00 -0.01 0.00 -0.07 0.19 -0.04 -0.06 0.15 -0.03
36 1 0.00 0.01 0.00 0.10 0.17 -0.07 0.08 0.13 -0.05
70 71 72
A A A
Frequencies -- 1459.9964 1480.3513 1482.8565
Red. masses -- 1.1073 1.1575 1.1291
Frc consts -- 1.3906 1.4945 1.4629
IR Inten -- 13.4226 5.9384 6.3438
Dip. str. -- 36.6768 16.0035 17.0670
Rot. str. -- -6.5974 20.2480 2.1985
E-M angle -- 105.4176 41.1773 82.5726
1 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00
2 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.04 -0.03 -0.05
3 6 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01
4 6 0.03 0.07 -0.02 0.00 0.00 0.00 0.00 0.01 0.00
5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00
7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 7 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00
9 6 0.00 0.02 0.03 0.05 -0.02 0.02 0.00 0.00 0.00
10 6 0.00 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00
11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00
12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
13 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00
14 6 0.01 0.00 0.00 0.03 0.01 -0.01 0.03 0.01 -0.01
15 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.01 -0.02 0.01
16 1 0.03 0.03 -0.05 -0.02 -0.07 0.11 0.01 -0.03 0.04
17 1 0.03 0.05 0.02 -0.05 -0.11 -0.05 -0.04 -0.04 -0.02
18 1 0.04 0.01 -0.11 0.06 0.01 -0.22 -0.17 -0.03 0.58
19 1 0.10 -0.05 0.01 0.14 -0.19 -0.02 -0.38 0.45 0.04
20 1 0.07 -0.03 -0.02 -0.11 -0.03 0.00 0.14 0.06 0.00
21 1 0.02 0.01 0.06 -0.04 0.03 -0.11 0.06 -0.05 0.14
22 1 -0.10 -0.40 0.52 0.00 0.01 -0.01 0.00 -0.06 0.07
23 1 -0.17 -0.55 -0.28 -0.01 0.02 0.01 0.00 -0.08 -0.04
24 1 0.00 0.00 0.00 0.02 0.07 0.36 0.00 0.00 0.00
25 1 -0.01 -0.18 -0.09 -0.41 0.01 0.03 0.02 0.00 0.00
26 1 0.02 -0.05 -0.14 -0.08 0.12 -0.31 0.02 -0.03 0.00
27 1 -0.05 -0.03 -0.17 0.00 -0.06 0.15 -0.02 -0.02 -0.02
28 1 -0.01 -0.02 0.01 -0.05 -0.05 0.02 -0.05 -0.05 0.02
29 1 0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00
30 1 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01
31 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.00
32 1 0.01 -0.01 0.00 -0.10 0.01 0.00 -0.07 0.00 0.01
33 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.01 0.04 -0.01
34 1 0.00 0.01 -0.01 0.01 -0.26 0.23 0.00 -0.19 0.17
35 1 0.00 0.01 0.00 -0.01 -0.34 -0.02 -0.02 -0.25 -0.02
36 1 0.01 0.01 0.00 -0.15 -0.28 0.10 -0.11 -0.20 0.07
73 74 75
A A A
Frequencies -- 1485.4233 1491.2088 1494.7429
Red. masses -- 1.1513 1.0453 1.1407
Frc consts -- 1.4967 1.3695 1.5016
IR Inten -- 10.3691 11.1582 3.8777
Dip. str. -- 27.8482 29.8512 10.3493
Rot. str. -- -1.8175 1.5758 -10.0008
E-M angle -- 107.2664 88.4307 112.5168
1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.00
2 6 -0.02 0.01 0.02 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 -0.04 0.00 -0.03
4 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
6 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 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 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04
9 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 0.02
10 6 -0.04 0.03 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00
11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00
14 6 0.05 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00
15 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00
16 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.04 0.11 -0.20
17 1 0.06 0.17 0.06 0.00 0.00 0.00 0.00 0.26 0.09
18 1 0.07 0.01 -0.22 0.00 0.00 0.00 -0.03 -0.02 0.01
19 1 0.15 -0.16 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00
20 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.37 0.10 0.00
21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.09 0.34
22 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.02 -0.03
23 1 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.03 0.01
24 1 0.01 0.01 -0.05 0.00 0.00 0.00 0.03 0.10 0.53
25 1 0.52 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.09 -0.01
26 1 0.02 0.01 0.41 0.00 0.00 0.00 -0.18 0.34 -0.01
27 1 0.08 0.13 -0.31 0.00 0.00 0.00 0.22 0.19 -0.13
28 1 -0.08 -0.09 0.04 0.00 0.00 0.00 0.01 0.02 -0.01
29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00
30 1 0.01 -0.06 0.02 0.00 0.00 0.00 -0.01 0.04 -0.01
31 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00
32 1 -0.07 -0.01 0.01 0.00 0.01 0.02 0.03 0.00 -0.01
33 6 0.01 0.04 -0.02 0.00 0.02 0.05 -0.01 -0.01 0.00
34 1 -0.01 -0.20 0.20 0.34 -0.34 0.02 0.02 0.06 -0.07
35 1 -0.03 -0.28 -0.03 -0.36 0.30 -0.15 0.03 0.09 0.02
36 1 -0.11 -0.21 0.08 -0.05 -0.23 -0.68 0.02 0.05 -0.01
76 77 78
A A A
Frequencies -- 1497.0912 1501.6610 1510.6251
Red. masses -- 1.1081 1.0897 1.0946
Frc consts -- 1.4633 1.4477 1.4717
IR Inten -- 5.1328 70.0699 5.9692
Dip. str. -- 13.6778 186.1517 15.7640
Rot. str. -- 8.4635 6.2342 5.6398
E-M angle -- 67.8348 86.6915 81.9141
1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02
2 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01
3 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.03 0.01 0.02
4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.02 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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01
9 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01
10 6 -0.01 0.02 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01
11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00
12 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00
13 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00
14 6 0.02 0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00
15 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00
16 1 -0.01 0.09 -0.12 0.00 -0.01 0.02 0.08 0.29 -0.48
17 1 0.06 0.11 0.05 0.00 -0.02 -0.01 0.17 0.51 0.20
18 1 0.04 0.01 -0.17 0.00 0.00 -0.01 -0.01 -0.01 0.09
19 1 0.12 -0.11 -0.01 0.01 -0.01 0.00 -0.08 0.08 0.01
20 1 0.48 0.13 0.01 0.04 0.01 0.00 -0.28 -0.10 -0.01
21 1 0.13 -0.11 0.45 0.01 -0.01 0.04 -0.07 0.05 -0.27
22 1 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02
23 1 0.03 0.04 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01
24 1 -0.02 -0.07 -0.36 0.00 0.00 0.01 0.00 -0.02 -0.11
25 1 -0.21 0.14 0.06 0.00 -0.01 0.00 -0.21 0.06 0.03
26 1 0.09 -0.19 -0.11 0.00 0.00 0.00 -0.05 0.08 -0.10
27 1 -0.14 -0.14 0.30 0.00 0.00 -0.01 0.05 0.03 0.22
28 1 -0.01 -0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01
29 1 0.03 -0.01 0.00 -0.09 0.03 0.00 0.06 -0.01 0.00
30 1 0.01 -0.04 0.01 -0.04 0.07 -0.02 0.02 -0.02 0.01
31 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00
32 1 0.00 -0.01 0.01 -0.03 0.01 0.00 0.06 -0.02 0.00
33 6 0.00 0.01 0.00 0.05 -0.01 0.00 0.01 0.00 0.00
34 1 0.00 -0.05 0.05 -0.48 0.05 0.40 -0.05 -0.02 0.06
35 1 0.00 -0.07 0.00 -0.53 -0.19 -0.26 -0.05 -0.06 -0.03
36 1 -0.03 -0.06 0.02 0.21 0.37 -0.14 0.00 0.01 0.00
79 80 81
A A A
Frequencies -- 1520.6114 1530.6542 1632.8319
Red. masses -- 1.0831 2.1353 5.9632
Frc consts -- 1.4756 2.9476 9.3672
IR Inten -- 11.2209 62.9033 44.5832
Dip. str. -- 29.4386 163.9471 108.9274
Rot. str. -- 36.7890 -34.1586 10.0451
E-M angle -- 13.2413 100.1374 85.8656
1 6 0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
6 6 -0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.03 -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 -0.05 0.00 0.00 0.02 0.01 0.00 -0.01
9 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 -0.01 0.00 -0.08 -0.06 0.03 -0.03 -0.27 0.10
11 6 -0.01 0.01 0.00 -0.02 0.08 -0.03 0.16 0.26 -0.11
12 6 0.02 0.00 0.00 0.18 -0.05 0.00 0.01 -0.17 0.06
13 6 0.00 -0.02 0.01 -0.08 -0.06 0.03 -0.07 0.32 -0.11
14 6 -0.01 0.02 0.00 -0.01 0.14 -0.05 -0.09 -0.26 0.10
15 6 0.01 0.00 0.00 0.09 -0.04 0.01 0.03 0.12 -0.04
16 1 0.02 0.07 -0.12 0.04 0.06 -0.11 0.03 0.01 -0.04
17 1 0.00 0.15 0.05 0.08 0.10 0.04 0.04 0.03 0.02
18 1 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01
19 1 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00
20 1 -0.02 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00
21 1 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.01 -0.01
22 1 0.00 -0.01 0.01 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 0.03 0.12 0.47 0.00 -0.04 -0.20 0.00 0.01 0.07
25 1 0.14 0.25 0.14 -0.05 -0.02 -0.02 0.00 0.01 0.01
26 1 0.26 -0.44 0.13 -0.04 0.06 -0.03 0.01 -0.01 -0.01
27 1 -0.38 -0.42 -0.02 0.07 0.07 0.07 -0.01 -0.01 0.00
28 1 -0.02 0.00 0.00 -0.29 -0.17 0.08 -0.42 -0.29 0.14
29 1 -0.05 0.02 0.00 -0.52 0.10 0.00 -0.09 -0.17 0.07
30 1 -0.02 0.04 -0.01 -0.17 0.14 -0.04 0.17 -0.38 0.12
31 8 0.00 -0.01 0.00 0.00 -0.04 0.01 0.01 0.02 -0.01
32 1 -0.03 0.01 0.00 -0.48 0.09 0.02 0.03 0.12 -0.05
33 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.02 -0.01
34 1 0.01 0.03 -0.04 0.12 0.09 -0.18 0.00 -0.06 0.06
35 1 0.01 0.04 0.01 0.13 0.18 0.07 -0.01 -0.08 0.00
36 1 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.00
82 83 84
A A A
Frequencies -- 1642.4281 1759.1131 2993.5615
Red. masses -- 5.5153 11.8452 1.0514
Frc consts -- 8.7658 21.5964 5.5512
IR Inten -- 141.1192 323.2384 93.6973
Dip. str. -- 342.7733 733.0550 124.8666
Rot. str. -- -11.2194 -0.6221 -17.8334
E-M angle -- 92.2911 90.0371 92.7192
1 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00
4 6 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 0.00
5 6 -0.01 0.00 0.01 -0.48 0.27 0.56 0.00 0.00 0.00
6 6 -0.02 0.01 0.00 0.03 0.00 -0.02 0.00 0.00 0.00
7 8 0.01 0.00 -0.01 0.31 -0.19 -0.37 0.00 0.00 0.00
8 7 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01
10 6 0.19 -0.04 0.00 -0.02 0.01 0.01 0.00 0.00 0.00
11 6 -0.19 -0.06 0.04 0.02 0.00 -0.01 0.00 0.00 0.00
12 6 0.31 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
13 6 -0.18 0.12 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00
14 6 0.25 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
15 6 -0.33 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00
16 1 0.01 -0.01 0.01 -0.04 0.01 -0.04 0.00 -0.01 -0.01
17 1 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.01
18 1 0.00 0.00 0.00 -0.02 0.00 0.02 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 -0.06 0.04 0.02 0.00 0.00 0.01
21 1 0.00 0.00 0.00 -0.01 0.06 -0.03 0.00 0.00 0.00
22 1 0.00 0.00 0.00 -0.24 -0.01 0.10 0.00 0.00 0.00
23 1 0.00 0.00 0.00 0.14 -0.04 -0.02 0.00 0.00 0.01
24 1 -0.01 0.00 0.07 -0.01 0.00 0.05 0.00 0.00 0.00
25 1 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.13 0.22
26 1 0.01 -0.01 0.00 -0.01 0.01 0.01 0.82 0.43 -0.11
27 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.20 0.17 0.01
28 1 0.06 0.19 -0.08 -0.01 -0.02 0.02 0.00 0.00 0.00
29 1 -0.36 0.07 0.00 0.02 0.00 0.00 0.00 0.00 0.00
30 1 -0.08 -0.24 0.09 0.00 0.00 0.00 0.00 0.00 0.00
31 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.53 -0.15 0.00 -0.01 0.01 0.02 0.00 0.00 0.00
33 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
34 1 -0.01 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
36 1 -0.04 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00
85 86 87
A A A
Frequencies -- 3026.1057 3028.7811 3044.8641
Red. masses -- 1.0334 1.0650 1.0626
Frc consts -- 5.5757 5.7563 5.8044
IR Inten -- 66.3384 48.9509 49.9946
Dip. str. -- 87.4557 64.4763 65.5032
Rot. str. -- -6.4673 13.4768 -13.5653
E-M angle -- 90.9860 85.4543 107.6976
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02
2 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.04 -0.02
3 6 0.00 0.00 0.00 -0.03 0.01 -0.06 0.00 0.00 0.01
4 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.07 -0.28 -0.21
17 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.13 0.43
18 1 0.00 0.00 0.00 -0.10 0.12 -0.03 -0.43 0.53 -0.14
19 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.11 0.38
20 1 0.00 0.00 -0.01 0.01 -0.26 0.85 0.00 0.04 -0.12
21 1 0.00 0.00 0.00 0.38 0.15 -0.11 0.05 0.02 -0.01
22 1 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00
23 1 0.00 0.00 0.00 0.01 0.03 -0.06 0.00 -0.01 0.01
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 0.01
26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00
27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
33 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.36 0.34 0.42 0.00 0.00 0.00 0.00 0.00 0.00
35 1 0.29 -0.02 -0.62 0.00 0.00 -0.01 0.00 0.00 0.00
36 1 -0.30 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
88 89 90
A A A
Frequencies -- 3049.0876 3061.3219 3079.1464
Red. masses -- 1.0635 1.0619 1.0948
Frc consts -- 5.8255 5.8636 6.1156
IR Inten -- 35.8424 18.7627 35.5734
Dip. str. -- 46.8959 24.4509 46.0895
Rot. str. -- 16.1662 26.4463 29.7195
E-M angle -- 82.8448 55.0504 69.1084
1 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.00
2 6 -0.02 0.01 0.03 0.00 0.00 0.00 -0.02 0.03 -0.02
3 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.06 -0.03 0.04
4 6 0.00 0.00 0.00 0.01 0.06 -0.03 0.00 -0.02 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 0.01 0.00 -0.01
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 -0.08 -0.28 -0.22 0.00 -0.01 -0.01 -0.03 -0.10 -0.07
17 1 -0.05 -0.20 0.68 0.00 0.00 0.01 0.00 -0.01 0.03
18 1 0.23 -0.28 0.08 0.04 -0.05 0.01 0.22 -0.27 0.06
19 1 0.04 0.11 -0.43 0.00 0.00 0.00 -0.03 -0.06 0.24
20 1 0.00 -0.03 0.09 -0.01 0.02 -0.08 -0.02 0.08 -0.27
21 1 -0.08 -0.03 0.02 0.26 0.10 -0.07 0.70 0.26 -0.18
22 1 0.00 -0.01 -0.01 -0.09 -0.39 -0.37 0.04 0.16 0.15
23 1 0.00 0.01 -0.01 -0.06 -0.28 0.72 0.02 0.08 -0.20
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.07
26 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.01
27 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.08 0.08 0.00
28 1 -0.01 0.01 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 -- 3082.5254 3090.1719 3093.2901
Red. masses -- 1.0855 1.0978 1.1067
Frc consts -- 6.0772 6.1764 6.2393
IR Inten -- 61.7801 33.2451 47.9626
Dip. str. -- 79.9556 42.9192 61.8571
Rot. str. -- 86.7894 -135.9857 -0.6917
E-M angle -- 53.6014 135.3357 90.1545
1 6 0.00 -0.01 -0.02 0.01 0.03 0.04 0.00 0.00 0.00
2 6 0.00 -0.01 0.01 -0.01 0.03 -0.05 0.00 0.00 0.00
3 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.00 0.00 0.00
4 6 0.00 0.00 0.00 0.00 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 -0.06 0.01 0.04 -0.02 0.00 0.02 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 0.05 0.17 0.12 -0.12 -0.43 -0.31 0.00 0.00 0.00
17 1 -0.01 -0.06 0.17 0.01 0.06 -0.17 0.00 0.00 0.00
18 1 -0.04 0.05 -0.01 0.24 -0.29 0.06 0.00 0.00 0.00
19 1 0.01 0.02 -0.08 -0.06 -0.13 0.51 0.00 0.00 0.00
20 1 0.00 0.03 -0.10 0.01 -0.06 0.20 0.00 0.00 0.00
21 1 0.18 0.07 -0.04 -0.24 -0.09 0.06 0.00 0.00 0.00
22 1 0.01 0.03 0.03 -0.02 -0.07 -0.06 0.00 0.00 0.00
23 1 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00
24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 -0.02 0.26 -0.43 -0.01 0.12 -0.20 0.00 0.00 0.00
26 1 0.27 0.15 -0.03 0.09 0.05 -0.01 0.00 0.00 0.00
27 1 0.51 -0.49 -0.01 0.16 -0.15 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 0.00 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 0.01 0.03 0.09
34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.37 -0.46
35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.02 -0.61
36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02
94 95 96
A A A
Frequencies -- 3098.2946 3120.0294 3120.5380
Red. masses -- 1.1022 1.1052 1.1030
Frc consts -- 6.2336 6.3390 6.3285
IR Inten -- 73.5301 30.8481 31.3141
Dip. str. -- 94.6782 39.4436 40.0330
Rot. str. -- 31.7187 -11.5517 3.6952
E-M angle -- 83.7606 96.5573 88.4747
1 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.00 0.01 0.01
2 6 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00
4 6 0.00 0.00 0.00 -0.01 -0.03 -0.09 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 0.01 -0.01 0.00 0.00 0.00 -0.03 0.07 -0.05
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 0.13 0.48 0.34 0.00 -0.01 0.00 -0.02 -0.08 -0.06
17 1 -0.04 -0.14 0.43 0.00 0.00 0.01 0.00 0.01 -0.04
18 1 0.16 -0.19 0.04 0.01 -0.01 0.00 0.00 0.00 0.00
19 1 -0.06 -0.13 0.52 0.00 -0.01 0.03 0.00 0.00 -0.01
20 1 0.01 -0.04 0.13 0.00 -0.03 0.10 0.00 0.00 0.00
21 1 -0.14 -0.05 0.03 -0.04 -0.02 0.01 0.00 0.00 0.00
22 1 -0.01 -0.05 -0.04 0.13 0.59 0.53 0.00 -0.01 -0.01
23 1 0.00 -0.01 0.01 -0.05 -0.22 0.53 0.00 0.00 -0.01
24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00
25 1 0.00 -0.07 0.12 0.00 -0.01 0.01 0.00 -0.39 0.68
26 1 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01
27 1 -0.02 0.03 0.00 0.02 -0.01 0.00 0.45 -0.41 -0.03
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
97 98 99
A A A
Frequencies -- 3156.6400 3186.6211 3208.0426
Red. masses -- 1.1010 1.0878 1.0939
Frc consts -- 6.4639 6.5085 6.6328
IR Inten -- 26.9529 15.0004 16.3515
Dip. str. -- 34.0634 18.7794 20.3341
Rot. str. -- 0.1470 -0.1759 0.1417
E-M angle -- 89.7876 90.3969 89.1670
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 -0.01 0.01 0.00 -0.01 0.01 0.00
12 6 0.00 0.00 0.00 -0.02 -0.07 0.03 0.00 -0.03 0.01
13 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.08 -0.02 0.01
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 0.01 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 0.00 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 0.12 -0.12 0.03 0.12 -0.11 0.03
29 1 0.00 0.00 0.00 0.18 0.83 -0.31 0.06 0.32 -0.12
30 1 0.00 0.00 0.00 -0.35 -0.10 0.06 0.88 0.24 -0.15
31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00
33 6 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 -0.11 -0.12 -0.15 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.08 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.00
36 1 -0.86 0.39 -0.06 0.00 0.00 0.00 0.00 0.00 0.00
100 101 102
A A A
Frequencies -- 3221.1728 3227.1982 3533.7688
Red. masses -- 1.0889 1.0917 1.0746
Frc consts -- 6.6567 6.6988 7.9066
IR Inten -- 9.1338 11.4463 1.0395
Dip. str. -- 11.3122 14.1496 1.1735
Rot. str. -- -2.8664 -2.4351 -4.2299
E-M angle -- 95.6404 95.6710 148.8592
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 0.04 -0.06 0.01
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 -0.06 0.06 -0.02 0.00 0.00 0.00
12 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00
13 6 0.00 0.00 0.00 0.01 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 0.02 0.08 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 -0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 -0.58 0.80 -0.12
25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
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 0.00
28 1 0.05 -0.05 0.01 0.71 -0.63 0.17 0.00 0.00 0.00
29 1 0.00 0.00 0.00 -0.05 -0.20 0.07 0.00 0.00 0.00
30 1 -0.01 0.00 0.00 -0.08 -0.02 0.01 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 -0.20 -0.91 0.33 0.01 0.06 -0.02 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00
36 1 -0.02 0.01 0.00 0.00 0.00 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 -- 2175.667555925.111086367.33694
X 0.99991 -0.01308 0.00201
Y 0.01315 0.99904 -0.04182
Z -0.00146 0.04185 0.99912
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.03981 0.01462 0.01360
Zero-point vibrational energy 811641.7 (Joules/Mol)
193.98702 (Kcal/Mol)
Warning -- explicit consideration of 25 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 43.71 89.69 113.21 135.10 145.12
(Kelvin) 175.37 229.36 250.70 300.28 329.57
351.02 377.23 400.50 418.36 470.06
497.50 553.12 607.38 630.00 658.65
676.44 707.86 786.41 816.09 850.68
911.23 974.87 1011.48 1022.95 1098.68
1131.39 1156.53 1185.13 1239.95 1248.73
1274.93 1299.17 1324.36 1376.63 1392.12
1416.07 1451.70 1484.31 1509.83 1529.43
1549.14 1569.01 1584.41 1599.97 1642.75
1659.97 1684.21 1689.09 1703.96 1719.21
1735.49 1748.98 1798.63 1838.70 1840.43
1872.11 1913.26 1924.93 1962.36 1967.91
1982.55 1995.69 2092.60 2095.30 2100.61
2129.89 2133.50 2137.19 2145.51 2150.60
2153.98 2160.55 2173.45 2187.82 2202.27
2349.28 2363.08 2530.97 4307.06 4353.89
4357.74 4380.87 4386.95 4404.55 4430.20
4435.06 4446.06 4450.55 4457.75 4489.02
4489.75 4541.70 4584.83 4615.65 4634.54
4643.21 5084.30
Zero-point correction= 0.309138 (Hartree/Particle)

Thermal correction to Energy= 0.325419
Thermal correction to Enthalpy= 0.326363
Thermal correction to Gibbs Free Energy= 0.265528
Sum of electronic and zero-point Energies= -749.859942
Sum of electronic and thermal Energies= -749.843661
Sum of electronic and thermal Enthalpies= -749.842717
Sum of electronic and thermal Free Energies= -749.903552
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 204.204 63.444 128.038
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 42.241
Rotational 0.889 2.981 32.773
Vibrational 202.426 57.482 53.023
Vibration 1 0.594 1.984 5.805
Vibration 2 0.597 1.972 4.382
Vibration 3 0.600 1.964 3.923
Vibration 4 0.603 1.954 3.577
Vibration 5 0.604 1.948 3.438
Vibration 6 0.609 1.931 3.070
Vibration 7 0.621 1.892 2.557
Vibration 8 0.627 1.874 2.389
Vibration 9 0.642 1.827 2.055
Vibration 10 0.652 1.797 1.886
Vibration 11 0.659 1.773 1.774
Vibration 12 0.669 1.742 1.647
Vibration 13 0.679 1.714 1.544
Vibration 14 0.687 1.691 1.469
Vibration 15 0.710 1.622 1.276
Vibration 16 0.724 1.584 1.185
Vibration 17 0.753 1.503 1.022
Vibration 18 0.784 1.422 0.885
Vibration 19 0.798 1.388 0.833
Vibration 20 0.816 1.344 0.773
Vibration 21 0.827 1.316 0.737
Vibration 22 0.848 1.268 0.678
Vibration 23 0.902 1.147 0.551
Vibration 24 0.923 1.102 0.510
Vibration 25 0.949 1.050 0.465
Q Log10(Q) Ln(Q)
Total Bot 0.734038-122 -122.134282 -281.224576
Total V=0 0.114558D+21 20.059026 46.187614
Vib (Bot) 0.161757-136 -136.791136 -314.973231
Vib (Bot) 1 0.681570D+01 0.833510 1.919229
Vib (Bot) 2 0.331156D+01 0.520032 1.197419
Vib (Bot) 3 0.261788D+01 0.417950 0.962366
Vib (Bot) 4 0.218817D+01 0.340081 0.783065
Vib (Bot) 5 0.203436D+01 0.308429 0.710184
Vib (Bot) 6 0.167582D+01 0.224226 0.516300
Vib (Bot) 7 0.126843D+01 0.103268 0.237784
Vib (Bot) 8 0.115494D+01 0.062559 0.144047
Vib (Bot) 9 0.952165D+00 -0.021288 -0.049017
Vib (Bot) 10 0.860186D+00 -0.065408 -0.150607
Vib (Bot) 11 0.802228D+00 -0.095702 -0.220362
Vib (Bot) 12 0.740020D+00 -0.130757 -0.301079
Vib (Bot) 13 0.691289D+00 -0.160340 -0.369197
Vib (Bot) 14 0.657397D+00 -0.182173 -0.419468
Vib (Bot) 15 0.573055D+00 -0.241803 -0.556773
Vib (Bot) 16 0.535031D+00 -0.271621 -0.625430
Vib (Bot) 17 0.468851D+00 -0.328965 -0.757470
Vib (Bot) 18 0.415251D+00 -0.381689 -0.878871
Vib (Bot) 19 0.395467D+00 -0.402890 -0.927689
Vib (Bot) 20 0.372227D+00 -0.429192 -0.988251
Vib (Bot) 21 0.358720D+00 -0.445244 -1.025213
Vib (Bot) 22 0.336430D+00 -0.473105 -1.089365
Vib (Bot) 23 0.288058D+00 -0.540520 -1.244593
Vib (Bot) 24 0.272082D+00 -0.565300 -1.301651
Vib (Bot) 25 0.254818D+00 -0.593771 -1.367207
Vib (V=0) 0.252448D+06 5.402171 12.438959
Vib (V=0) 1 0.733401D+01 0.865342 1.992523
Vib (V=0) 2 0.384909D+01 0.585358 1.347837
Vib (V=0) 3 0.316520D+01 0.500402 1.152217
Vib (V=0) 4 0.274457D+01 0.438474 1.009623
Vib (V=0) 5 0.259491D+01 0.414122 0.953551
Vib (V=0) 6 0.224882D+01 0.351954 0.810404
Vib (V=0) 7 0.186342D+01 0.270312 0.622416
Vib (V=0) 8 0.175852D+01 0.245148 0.564475
Vib (V=0) 9 0.157546D+01 0.197408 0.454548
Vib (V=0) 10 0.149495D+01 0.174626 0.402091
Vib (V=0) 11 0.144529D+01 0.159955 0.368309
Vib (V=0) 12 0.139310D+01 0.143983 0.331532
Vib (V=0) 13 0.135316D+01 0.131349 0.302442
Vib (V=0) 14 0.132594D+01 0.122523 0.282119
Vib (V=0) 15 0.126052D+01 0.100550 0.231525
Vib (V=0) 16 0.123230D+01 0.090715 0.208880
Vib (V=0) 17 0.118544D+01 0.073878 0.170110
Vib (V=0) 18 0.114995D+01 0.060679 0.139718
Vib (V=0) 19 0.113749D+01 0.055948 0.128824
Vib (V=0) 20 0.112334D+01 0.050511 0.116307
Vib (V=0) 21 0.111537D+01 0.047419 0.109186
Vib (V=0) 22 0.110265D+01 0.042437 0.097715
Vib (V=0) 23 0.107704D+01 0.032233 0.074218
Vib (V=0) 24 0.106924D+01 0.029073 0.066944
Vib (V=0) 25 0.106119D+01 0.025792 0.059389
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.139922D+09 8.145885 18.756593
Rotational 0.324317D+07 6.510970 14.992062
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000371 -0.000000188 0.000000386
2 6 -0.000000655 -0.000000995 0.000000376
3 6 0.000000889 -0.000002884 0.000000778
4 6 -0.000000286 -0.000003100 0.000001072
5 6 0.000001163 -0.000001762 0.000001265
6 6 -0.000000435 0.000000339 -0.000000102
7 8 0.000000466 -0.000001403 0.000002471
8 7 0.000000493 -0.000000711 -0.000000850
9 6 -0.000000908 -0.000000805 -0.000003526
10 6 -0.000000305 0.000001179 -0.000000475
11 6 0.000000595 0.000002335 0.000001631
12 6 -0.000001066 0.000003612 0.000001353
13 6 0.000000697 0.000003942 -0.000000427
14 6 0.000000419 0.000000834 0.000002154
15 6 0.000001002 0.000000796 -0.000000930
16 1 -0.000000449 0.000001011 -0.000000931
17 1 0.000000087 0.000000551 0.000001441
18 1 0.000000057 -0.000000847 0.000000043
19 1 -0.000000211 -0.000001834 -0.000001162
20 1 0.000000642 -0.000002054 0.000002365
21 1 0.000000434 -0.000003375 0.000000980
22 1 0.000000594 -0.000003858 0.000002146
23 1 0.000000304 -0.000003541 0.000000030
24 1 -0.000000214 -0.000001615 -0.000001651
25 1 -0.000000813 -0.000000639 -0.000003656
26 1 -0.000000608 0.000001112 -0.000002665
27 1 -0.000000694 0.000000222 -0.000002766
28 1 0.000000446 0.000002636 0.000000801
29 1 -0.000000113 0.000004895 0.000000483
30 1 -0.000000356 0.000004481 0.000000422
31 8 -0.000001032 0.000002182 -0.000000186
32 1 -0.000000225 -0.000000416 0.000000150
33 6 -0.000000137 0.000000283 -0.000000112
34 1 0.000000127 -0.000000615 0.000000814
35 1 -0.000000281 -0.000000201 -0.000001206
36 1 0.000000003 0.000000434 -0.000000515
-------------------------------------------------------------------
Berny optimization.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00206 0.00263 0.00371 0.00391 0.00399
Eigenvalues --- 0.00603 0.00676 0.01349 0.01530 0.01605
Eigenvalues --- 0.01734 0.01806 0.01969 0.02126 0.02269
Eigenvalues --- 0.02278 0.02400 0.02509 0.02827 0.03158
Eigenvalues --- 0.03605 0.03781 0.03902 0.03936 0.04053
Eigenvalues --- 0.04699 0.04905 0.05472 0.05858 0.06120
Eigenvalues --- 0.06265 0.06436 0.06844 0.07078 0.07364
Eigenvalues --- 0.07808 0.08189 0.08452 0.08645 0.08699
Eigenvalues --- 0.09788 0.10283 0.10733 0.11148 0.11782
Eigenvalues --- 0.12037 0.12652 0.12769 0.13036 0.13269
Eigenvalues --- 0.16331 0.16884 0.17508 0.17628 0.17987
Eigenvalues --- 0.18388 0.18599 0.18943 0.19228 0.19539
Eigenvalues --- 0.21343 0.21540 0.22459 0.23555 0.23726
Eigenvalues --- 0.25715 0.26027 0.26317 0.27693 0.28417
Eigenvalues --- 0.29347 0.30727 0.31545 0.32681 0.32765
Eigenvalues --- 0.32900 0.33079 0.33136 0.33225 0.33614
Eigenvalues --- 0.33664 0.33835 0.33914 0.33946 0.34105
Eigenvalues --- 0.34292 0.34656 0.35184 0.35806 0.36048
Eigenvalues --- 0.36436 0.36886 0.37167 0.37678 0.39070
Eigenvalues --- 0.41586 0.44633 0.45779 0.46879 0.49002
Eigenvalues --- 0.53025 0.81728
Angle between quadratic step and forces= 70.26 degrees.
Linear search not attempted -- first point.
R1 2.89978 0.00000 0.00000 0.00000 0.00000 2.89977
R2 2.94643 0.00000 0.00000 0.00000 0.00000 2.94642
R3 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844
R4 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214
R5 2.89727 0.00000 0.00000 0.00000 0.00000 2.89727
R6 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193
R7 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986
R8 2.92098 0.00000 0.00000 0.00000 0.00000 2.92098
R9 2.07544 0.00000 0.00000 0.00000 0.00000 2.07544
R10 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031
R11 2.86526 0.00000 0.00000 0.00000 0.00000 2.86526
R12 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603
R13 2.06995 0.00000 0.00000 0.00000 0.00000 2.06994
R14 2.94862 0.00000 0.00000 0.00000 0.00000 2.94862
R15 2.30833 0.00000 0.00000 0.00000 0.00000 2.30833
R16 2.80398 0.00000 0.00000 0.00000 0.00000 2.80398
R17 2.91400 0.00000 0.00000 0.00000 0.00000 2.91400
R18 2.77236 0.00000 0.00000 0.00000 0.00000 2.77236
R19 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041
R20 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640
R21 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014
R22 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713
R23 2.64257 0.00000 0.00000 0.00000 0.00000 2.64257
R24 2.66196 0.00000 0.00000 0.00000 0.00000 2.66196
R25 2.65195 0.00000 0.00000 0.00000 0.00000 2.65196
R26 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634
R27 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422
R28 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288
R29 2.65451 0.00000 0.00000 0.00000 0.00000 2.65452
R30 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104
R31 2.63979 0.00000 0.00000 0.00000 0.00000 2.63979
R32 2.58860 0.00000 0.00000 0.00000 0.00000 2.58860
R33 2.04669 0.00000 0.00000 0.00000 0.00000 2.04670
R34 2.69770 0.00000 0.00000 0.00000 0.00000 2.69770
R35 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124
R36 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178
R37 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023
A1 1.97559 0.00000 0.00000 0.00000 0.00000 1.97559
A2 1.92770 0.00000 0.00000 0.00000 0.00000 1.92770
A3 1.90089 0.00000 0.00000 0.00000 0.00000 1.90089
A4 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915
A5 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960
A6 1.85671 0.00000 0.00000 0.00000 0.00000 1.85671
A7 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251
A8 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045
A9 1.91646 0.00000 0.00000 0.00000 0.00000 1.91646
A10 1.91683 0.00000 0.00000 0.00000 0.00000 1.91683
A11 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577
A12 1.87036 0.00000 0.00000 0.00000 0.00000 1.87036
A13 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247
A14 1.91145 0.00000 0.00000 0.00000 0.00000 1.91146
A15 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565
A16 1.90098 0.00000 0.00000 0.00000 0.00000 1.90098
A17 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745
A18 1.86388 0.00000 0.00000 0.00000 0.00000 1.86388
A19 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079
A20 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820
A21 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272
A22 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865
A23 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137
A24 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106
A25 2.01864 0.00000 0.00000 0.00000 0.00000 2.01864
A26 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608
A27 2.13718 0.00000 0.00000 0.00000 0.00000 2.13718
A28 1.83037 0.00000 0.00000 0.00000 0.00000 1.83037
A29 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289
A30 1.96765 0.00000 0.00000 0.00000 0.00000 1.96764
A31 1.84964 0.00000 0.00000 0.00000 0.00000 1.84963
A32 1.94108 0.00000 0.00000 0.00001 0.00001 1.94109
A33 1.96386 0.00000 0.00000 0.00000 0.00000 1.96386
A34 2.02703 0.00000 0.00000 0.00000 0.00000 2.02703
A35 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543
A36 1.89512 0.00000 0.00000 0.00000 0.00000 1.89512
A37 1.88696 0.00000 0.00000 0.00000 0.00000 1.88695
A38 1.99149 0.00000 0.00000 0.00000 0.00000 1.99149
A39 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655
A40 1.89069 0.00000 0.00000 0.00000 0.00000 1.89069
A41 1.87523 0.00000 0.00000 0.00000 0.00000 1.87523
A42 1.88932 0.00000 0.00000 0.00000 0.00000 1.88932
A43 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672
A44 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786
A45 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829
A46 2.10167 0.00000 0.00000 0.00000 0.00000 2.10167
A47 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208
A48 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943
A49 2.11060 0.00000 0.00000 0.00000 0.00000 2.11060
A50 2.08639 0.00000 0.00000 0.00000 0.00000 2.08640
A51 2.08619 0.00000 0.00000 0.00000 0.00000 2.08619
A52 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931
A53 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301
A54 2.08087 0.00000 0.00000 0.00000 0.00000 2.08087
A55 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603
A56 2.01806 0.00000 0.00000 0.00000 0.00000 2.01805
A57 2.16909 0.00000 0.00000 0.00000 0.00000 2.16909
A58 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046
A59 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531
A60 2.08728 0.00000 0.00000 0.00000 0.00000 2.08727
A61 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246
A62 1.94207 0.00000 0.00000 0.00000 0.00000 1.94207
A63 1.94187 0.00000 0.00000 0.00000 0.00000 1.94187
A64 1.84582 0.00000 0.00000 0.00000 0.00000 1.84582
A65 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302
A66 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023
A67 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949
D1 -1.02419 0.00000 0.00000 0.00000 0.00000 -1.02419
D2 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964
D3 1.10069 0.00000 0.00000 0.00000 0.00000 1.10069
D4 3.11162 0.00000 0.00000 0.00000 0.00000 3.11162
D5 0.99617 0.00000 0.00000 0.00000 0.00000 0.99617
D6 -1.04668 0.00000 0.00000 0.00000 0.00000 -1.04669
D7 1.07860 0.00000 0.00000 -0.00001 -0.00001 1.07860
D8 -1.03685 0.00000 0.00000 -0.00001 -0.00001 -1.03686
D9 -3.07971 0.00000 0.00000 0.00000 0.00000 -3.07971
D10 0.98993 0.00000 0.00000 0.00000 0.00000 0.98994
D11 -0.98457 0.00000 0.00000 0.00001 0.00001 -0.98456
D12 3.10439 0.00000 0.00000 0.00001 0.00001 3.10440
D13 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565
D14 1.17303 0.00000 0.00000 0.00001 0.00001 1.17304
D15 -1.02120 0.00000 0.00000 0.00001 0.00001 -1.02119
D16 -1.11926 0.00000 0.00000 0.00000 0.00000 -1.11925
D17 -3.09376 0.00000 0.00000 0.00001 0.00001 -3.09375
D18 0.99520 0.00000 0.00000 0.00001 0.00001 0.99521
D19 0.93933 0.00000 0.00000 0.00000 0.00000 0.93933
D20 -1.16359 0.00000 0.00000 0.00000 0.00000 -1.16359
D21 3.06685 0.00000 0.00000 0.00000 0.00000 3.06685
D22 3.04518 0.00000 0.00000 0.00000 0.00000 3.04518
D23 0.94226 0.00000 0.00000 0.00000 0.00000 0.94226
D24 -1.11049 0.00000 0.00000 0.00000 0.00000 -1.11049
D25 -1.18595 0.00000 0.00000 0.00000 0.00000 -1.18595
D26 2.99431 0.00000 0.00000 0.00000 0.00000 2.99431
D27 0.94156 0.00000 0.00000 0.00000 0.00000 0.94157
D28 -0.90543 0.00000 0.00000 0.00000 0.00000 -0.90543
D29 -3.00958 0.00000 0.00000 0.00000 0.00000 -3.00958
D30 1.17271 0.00000 0.00000 0.00000 0.00000 1.17272
D31 1.20365 0.00000 0.00000 0.00000 0.00000 1.20365
D32 -0.90050 0.00000 0.00000 0.00000 0.00000 -0.90050
D33 -3.00139 0.00000 0.00000 0.00000 0.00000 -3.00139
D34 -3.04923 0.00000 0.00000 0.00000 0.00000 -3.04923
D35 1.12981 0.00000 0.00000 0.00000 0.00000 1.12981
D36 -0.97108 0.00000 0.00000 0.00000 0.00000 -0.97108
D37 0.97802 0.00000 0.00000 0.00000 0.00000 0.97802
D38 -2.11038 0.00000 0.00000 -0.00001 -0.00001 -2.11038
D39 3.11730 0.00000 0.00000 0.00000 0.00000 3.11730
D40 0.02890 0.00000 0.00000 -0.00001 -0.00001 0.02890
D41 -1.10698 0.00000 0.00000 0.00000 0.00000 -1.10698
D42 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780
D43 -0.98761 0.00000 0.00000 0.00000 0.00000 -0.98761
D44 1.02426 0.00000 0.00000 0.00000 0.00000 1.02426
D45 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946
D46 2.10042 0.00000 0.00000 0.00000 0.00000 2.10042
D47 -2.17089 0.00000 0.00000 0.00000 0.00000 -2.17090
D48 -0.03143 0.00000 0.00000 0.00000 0.00000 -0.03143
D49 -1.12440 0.00000 0.00000 0.00000 0.00000 -1.12440
D50 3.00984 0.00000 0.00000 0.00001 0.00001 3.00985
D51 -3.08624 0.00000 0.00000 0.00000 0.00000 -3.08624
D52 1.04801 0.00000 0.00000 0.00001 0.00001 1.04802
D53 1.07202 0.00000 0.00000 0.00000 0.00000 1.07201
D54 -1.07692 0.00000 0.00000 0.00000 0.00000 -1.07692
D55 -0.02168 0.00000 0.00000 0.00001 0.00001 -0.02167
D56 3.09266 0.00000 0.00000 0.00000 0.00000 3.09267
D57 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849
D58 -1.14036 0.00000 0.00000 0.00001 0.00001 -1.14035
D59 -2.18259 0.00000 0.00000 0.00001 0.00001 -2.18257
D60 0.93176 0.00000 0.00000 0.00001 0.00001 0.93177
D61 -2.99300 0.00000 0.00000 0.00001 0.00001 -2.99299
D62 -0.88838 0.00000 0.00000 0.00001 0.00001 -0.88837
D63 1.24365 0.00000 0.00000 0.00001 0.00001 1.24366
D64 -0.83868 0.00000 0.00000 0.00000 0.00000 -0.83868
D65 1.26593 0.00000 0.00000 0.00001 0.00001 1.26594
D66 -2.88523 0.00000 0.00000 0.00001 0.00001 -2.88522
D67 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190
D68 -0.02591 0.00000 0.00000 0.00000 0.00000 -0.02590
D69 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244
D70 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14024
D71 -3.11596 0.00000 0.00000 0.00000 0.00000 -3.11596
D72 0.04337 0.00000 0.00000 0.00001 0.00001 0.04338
D73 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038
D74 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12422
D75 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201
D76 -3.13660 0.00000 0.00000 0.00000 0.00000 -3.13660
D77 3.13991 0.00000 0.00000 0.00000 0.00000 3.13990
D78 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130
D79 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127
D80 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157
D81 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988
D82 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296
D83 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406
D84 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438
D85 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874
D86 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600
D87 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365
D88 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748
D89 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450
D90 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068
D91 -3.13641 0.00000 0.00000 -0.00002 -0.00002 -3.13642
D92 0.00189 0.00000 0.00000 -0.00002 -0.00002 0.00187
D93 1.06446 0.00000 0.00000 0.00002 0.00002 1.06447
D94 -1.07430 0.00000 0.00000 0.00002 0.00002 -1.07428
D95 3.13717 0.00000 0.00000 0.00002 0.00002 3.13719
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000045 0.000060 YES
RMS Displacement 0.000009 0.000040 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
-------------------------- --------------------------
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5345 -DE/DX = 0.0 !
! R2 R(1,6) 1.5592 -DE/DX = 0.0 !
! R3 R(1,16) 1.0946 -DE/DX = 0.0 !
! R4 R(1,17) 1.0965 -DE/DX = 0.0 !
! R5 R(2,3) 1.5332 -DE/DX = 0.0 !
! R6 R(2,18) 1.0964 -DE/DX = 0.0 !
! R7 R(2,19) 1.0953 -DE/DX = 0.0 !
! R8 R(3,4) 1.5457 -DE/DX = 0.0 !
! R9 R(3,20) 1.0983 -DE/DX = 0.0 !
! R10 R(3,21) 1.0956 -DE/DX = 0.0 !
! R11 R(4,5) 1.5162 -DE/DX = 0.0 !
! R12 R(4,22) 1.0933 -DE/DX = 0.0 !
! R13 R(4,23) 1.0954 -DE/DX = 0.0 !
! R14 R(5,6) 1.5603 -DE/DX = 0.0 !
! R15 R(5,7) 1.2215 -DE/DX = 0.0 !
! R16 R(6,8) 1.4838 -DE/DX = 0.0 !
! R17 R(6,10) 1.542 -DE/DX = 0.0 !
! R18 R(8,9) 1.4671 -DE/DX = 0.0 !
! R19 R(8,24) 1.0162 -DE/DX = 0.0 !
! R20 R(9,25) 1.0935 -DE/DX = 0.0 !
! R21 R(9,26) 1.1008 -DE/DX = 0.0 !
! R22 R(9,27) 1.0939 -DE/DX = 0.0 !
! R23 R(10,11) 1.3984 -DE/DX = 0.0 !
! R24 R(10,15) 1.4086 -DE/DX = 0.0 !
! R25 R(11,12) 1.4034 -DE/DX = 0.0 !
! R26 R(11,28) 1.0829 -DE/DX = 0.0 !
! R27 R(12,13) 1.3887 -DE/DX = 0.0 !
! R28 R(12,29) 1.0863 -DE/DX = 0.0 !
! R29 R(13,14) 1.4047 -DE/DX = 0.0 !
! R30 R(13,30) 1.0854 -DE/DX = 0.0 !
! R31 R(14,15) 1.3969 -DE/DX = 0.0 !
! R32 R(14,31) 1.3698 -DE/DX = 0.0 !
! R33 R(15,32) 1.0831 -DE/DX = 0.0 !
! R34 R(31,33) 1.4276 -DE/DX = 0.0 !
! R35 R(33,34) 1.0961 -DE/DX = 0.0 !
! R36 R(33,35) 1.0963 -DE/DX = 0.0 !
! R37 R(33,36) 1.0902 -DE/DX = 0.0 !
! A1 A(2,1,6) 113.1929 -DE/DX = 0.0 !
! A2 A(2,1,16) 110.4491 -DE/DX = 0.0 !
! A3 A(2,1,17) 108.9129 -DE/DX = 0.0 !
! A4 A(6,1,16) 109.386 -DE/DX = 0.0 !
! A5 A(6,1,17) 108.2663 -DE/DX = 0.0 !
! A6 A(16,1,17) 106.3819 -DE/DX = 0.0 !
! A7 A(1,2,3) 111.2974 -DE/DX = 0.0 !
! A8 A(1,2,18) 108.888 -DE/DX = 0.0 !
! A9 A(1,2,19) 109.8052 -DE/DX = 0.0 !
! A10 A(3,2,18) 109.8263 -DE/DX = 0.0 !
! A11 A(3,2,19) 109.7654 -DE/DX = 0.0 !
! A12 A(18,2,19) 107.1637 -DE/DX = 0.0 !
! A13 A(2,3,4) 111.2955 -DE/DX = 0.0 !
! A14 A(2,3,20) 109.5183 -DE/DX = 0.0 !
! A15 A(2,3,21) 110.9045 -DE/DX = 0.0 !
! A16 A(4,3,20) 108.9183 -DE/DX = 0.0 !
! A17 A(4,3,21) 109.2889 -DE/DX = 0.0 !
! A18 A(20,3,21) 106.7923 -DE/DX = 0.0 !
! A19 A(3,4,5) 110.6262 -DE/DX = 0.0 !
! A20 A(3,4,22) 111.6238 -DE/DX = 0.0 !
! A21 A(3,4,23) 109.0178 -DE/DX = 0.0 !
! A22 A(5,4,22) 108.2117 -DE/DX = 0.0 !
! A23 A(5,4,23) 108.3673 -DE/DX = 0.0 !
! A24 A(22,4,23) 108.9227 -DE/DX = 0.0 !
! A25 A(4,5,6) 115.6597 -DE/DX = 0.0 !
! A26 A(4,5,7) 121.8156 -DE/DX = 0.0 !
! A27 A(6,5,7) 122.4511 -DE/DX = 0.0 !
! A28 A(1,6,5) 104.8726 -DE/DX = 0.0 !
! A29 A(1,6,8) 109.0278 -DE/DX = 0.0 !
! A30 A(1,6,10) 112.7378 -DE/DX = 0.0 !
! A31 A(5,6,8) 105.9764 -DE/DX = 0.0 !
! A32 A(5,6,10) 111.2157 -DE/DX = 0.0 !
! A33 A(8,6,10) 112.5208 -DE/DX = 0.0 !
! A34 A(6,8,9) 116.1405 -DE/DX = 0.0 !
! A35 A(6,8,24) 109.1732 -DE/DX = 0.0 !
! A36 A(9,8,24) 108.5823 -DE/DX = 0.0 !
! A37 A(8,9,25) 108.1147 -DE/DX = 0.0 !
! A38 A(8,9,26) 114.1038 -DE/DX = 0.0 !
! A39 A(8,9,27) 110.3831 -DE/DX = 0.0 !
! A40 A(25,9,26) 108.3285 -DE/DX = 0.0 !
! A41 A(25,9,27) 107.4427 -DE/DX = 0.0 !
! A42 A(26,9,27) 108.2498 -DE/DX = 0.0 !
! A43 A(6,10,11) 122.9979 -DE/DX = 0.0 !
! A44 A(6,10,15) 118.4799 -DE/DX = 0.0 !
! A45 A(11,10,15) 118.5043 -DE/DX = 0.0 !
! A46 A(10,11,12) 120.4168 -DE/DX = 0.0 !
! A47 A(10,11,28) 121.0134 -DE/DX = 0.0 !
! A48 A(12,11,28) 118.5695 -DE/DX = 0.0 !
! A49 A(11,12,13) 120.9284 -DE/DX = 0.0 !
! A50 A(11,12,29) 119.5416 -DE/DX = 0.0 !
! A51 A(13,12,29) 119.5299 -DE/DX = 0.0 !
! A52 A(12,13,14) 119.1355 -DE/DX = 0.0 !
! A53 A(12,13,30) 121.6397 -DE/DX = 0.0 !
! A54 A(14,13,30) 119.2248 -DE/DX = 0.0 !
! A55 A(13,14,15) 120.0939 -DE/DX = 0.0 !
! A56 A(13,14,31) 115.6261 -DE/DX = 0.0 !
! A57 A(15,14,31) 124.2797 -DE/DX = 0.0 !
! A58 A(10,15,14) 120.9207 -DE/DX = 0.0 !
! A59 A(10,15,32) 119.4795 -DE/DX = 0.0 !
! A60 A(14,15,32) 119.5921 -DE/DX = 0.0 !
! A61 A(14,31,33) 118.7431 -DE/DX = 0.0 !
! A62 A(31,33,34) 111.2724 -DE/DX = 0.0 !
! A63 A(31,33,35) 111.2607 -DE/DX = 0.0 !
! A64 A(31,33,36) 105.7576 -DE/DX = 0.0 !
! A65 A(34,33,35) 109.6082 -DE/DX = 0.0 !
! A66 A(34,33,36) 109.4483 -DE/DX = 0.0 !
! A67 A(35,33,36) 109.4057 -DE/DX = 0.0 !
! D1 D(6,1,2,3) -58.6815 -DE/DX = 0.0 !
! D2 D(6,1,2,18) -179.8881 -DE/DX = 0.0 !
! D3 D(6,1,2,19) 63.065 -DE/DX = 0.0 !
! D4 D(16,1,2,3) 178.2829 -DE/DX = 0.0 !
! D5 D(16,1,2,18) 57.0763 -DE/DX = 0.0 !
! D6 D(16,1,2,19) -59.9706 -DE/DX = 0.0 !
! D7 D(17,1,2,3) 61.7994 -DE/DX = 0.0 !
! D8 D(17,1,2,18) -59.4072 -DE/DX = 0.0 !
! D9 D(17,1,2,19) -176.4541 -DE/DX = 0.0 !
! D10 D(2,1,6,5) 56.719 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -56.4115 -DE/DX = 0.0 !
! D12 D(2,1,6,10) 177.8683 -DE/DX = 0.0 !
! D13 D(16,1,6,5) -179.6596 -DE/DX = 0.0 !
! D14 D(16,1,6,8) 67.2098 -DE/DX = 0.0 !
! D15 D(16,1,6,10) -58.5103 -DE/DX = 0.0 !
! D16 D(17,1,6,5) -64.1286 -DE/DX = 0.0 !
! D17 D(17,1,6,8) -177.2592 -DE/DX = 0.0 !
! D18 D(17,1,6,10) 57.0207 -DE/DX = 0.0 !
! D19 D(1,2,3,4) 53.8197 -DE/DX = 0.0 !
! D20 D(1,2,3,20) -66.669 -DE/DX = 0.0 !
! D21 D(1,2,3,21) 175.7173 -DE/DX = 0.0 !
! D22 D(18,2,3,4) 174.4762 -DE/DX = 0.0 !
! D23 D(18,2,3,20) 53.9875 -DE/DX = 0.0 !
! D24 D(18,2,3,21) -63.6262 -DE/DX = 0.0 !
! D25 D(19,2,3,4) -67.95 -DE/DX = 0.0 !
! D26 D(19,2,3,20) 171.5614 -DE/DX = 0.0 !
! D27 D(19,2,3,21) 53.9477 -DE/DX = 0.0 !
! D28 D(2,3,4,5) -51.8775 -DE/DX = 0.0 !
! D29 D(2,3,4,22) -172.4363 -DE/DX = 0.0 !
! D30 D(2,3,4,23) 67.1915 -DE/DX = 0.0 !
! D31 D(20,3,4,5) 68.964 -DE/DX = 0.0 !
! D32 D(20,3,4,22) -51.5948 -DE/DX = 0.0 !
! D33 D(20,3,4,23) -171.967 -DE/DX = 0.0 !
! D34 D(21,3,4,5) -174.7079 -DE/DX = 0.0 !
! D35 D(21,3,4,22) 64.7333 -DE/DX = 0.0 !
! D36 D(21,3,4,23) -55.6389 -DE/DX = 0.0 !
! D37 D(3,4,5,6) 56.0365 -DE/DX = 0.0 !
! D38 D(3,4,5,7) -120.9157 -DE/DX = 0.0 !
! D39 D(22,4,5,6) 178.6082 -DE/DX = 0.0 !
! D40 D(22,4,5,7) 1.6559 -DE/DX = 0.0 !
! D41 D(23,4,5,6) -63.4252 -DE/DX = 0.0 !
! D42 D(23,4,5,7) 119.6226 -DE/DX = 0.0 !
! D43 D(4,5,6,1) -56.5858 -DE/DX = 0.0 !
! D44 D(4,5,6,8) 58.686 -DE/DX = 0.0 !
! D45 D(4,5,6,10) -178.7317 -DE/DX = 0.0 !
! D46 D(7,5,6,1) 120.3451 -DE/DX = 0.0 !
! D47 D(7,5,6,8) -124.3831 -DE/DX = 0.0 !
! D48 D(7,5,6,10) -1.8008 -DE/DX = 0.0 !
! D49 D(1,6,8,9) -64.4236 -DE/DX = 0.0 !
! D50 D(1,6,8,24) 172.4513 -DE/DX = 0.0 !
! D51 D(5,6,8,9) -176.8285 -DE/DX = 0.0 !
! D52 D(5,6,8,24) 60.0464 -DE/DX = 0.0 !
! D53 D(10,6,8,9) 61.4221 -DE/DX = 0.0 !
! D54 D(10,6,8,24) -61.703 -DE/DX = 0.0 !
! D55 D(1,6,10,11) -1.2423 -DE/DX = 0.0 !
! D56 D(1,6,10,15) 177.1965 -DE/DX = 0.0 !
! D57 D(5,6,10,11) 116.2233 -DE/DX = 0.0 !
! D58 D(5,6,10,15) -65.3379 -DE/DX = 0.0 !
! D59 D(8,6,10,11) -125.0531 -DE/DX = 0.0 !
! D60 D(8,6,10,15) 53.3857 -DE/DX = 0.0 !
! D61 D(6,8,9,25) -171.486 -DE/DX = 0.0 !
! D62 D(6,8,9,26) -50.9002 -DE/DX = 0.0 !
! D63 D(6,8,9,27) 71.2558 -DE/DX = 0.0 !
! D64 D(24,8,9,25) -48.0531 -DE/DX = 0.0 !
! D65 D(24,8,9,26) 72.5327 -DE/DX = 0.0 !
! D66 D(24,8,9,27) -165.3113 -DE/DX = 0.0 !
! D67 D(6,10,11,12) 178.2985 -DE/DX = 0.0 !
! D68 D(6,10,11,28) -1.4843 -DE/DX = 0.0 !
! D69 D(15,10,11,12) -0.1399 -DE/DX = 0.0 !
! D70 D(15,10,11,28) -179.9227 -DE/DX = 0.0 !
! D71 D(6,10,15,14) -178.5315 -DE/DX = 0.0 !
! D72 D(6,10,15,32) 2.4851 -DE/DX = 0.0 !
! D73 D(11,10,15,14) -0.0214 -DE/DX = 0.0 !
! D74 D(11,10,15,32) -179.0049 -DE/DX = 0.0 !
! D75 D(10,11,12,13) 0.1154 -DE/DX = 0.0 !
! D76 D(10,11,12,29) -179.7138 -DE/DX = 0.0 !
! D77 D(28,11,12,13) 179.9034 -DE/DX = 0.0 !
! D78 D(28,11,12,29) 0.0742 -DE/DX = 0.0 !
! D79 D(11,12,13,14) 0.0727 -DE/DX = 0.0 !
! D80 D(11,12,13,30) -179.9987 -DE/DX = 0.0 !
! D81 D(29,12,13,14) 179.9019 -DE/DX = 0.0 !
! D82 D(29,12,13,30) -0.1696 -DE/DX = 0.0 !
! D83 D(12,13,14,15) -0.2331 -DE/DX = 0.0 !
! D84 D(12,13,14,31) 179.5868 -DE/DX = 0.0 !
! D85 D(30,13,14,15) 179.8366 -DE/DX = 0.0 !
! D86 D(30,13,14,31) -0.3435 -DE/DX = 0.0 !
! D87 D(13,14,15,10) 0.2093 -DE/DX = 0.0 !
! D88 D(13,14,15,32) 179.1916 -DE/DX = 0.0 !
! D89 D(31,14,15,10) -179.5941 -DE/DX = 0.0 !
! D90 D(31,14,15,32) -0.6118 -DE/DX = 0.0 !
! D91 D(13,14,31,33) -179.7028 -DE/DX = 0.0 !
! D92 D(15,14,31,33) 0.1086 -DE/DX = 0.0 !
! D93 D(14,31,33,34) 60.9888 -DE/DX = 0.0 !
! D94 D(14,31,33,35) -61.5526 -DE/DX = 0.0 !
! D95 D(14,31,33,36) 179.7468 -DE/DX = 0.0 !
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,0.,-0.00000043,0.00000052\\\@
Where a calculator on the ENIAC is equipped with 18,000

vacuum tubes and weighs 30 tons, computers inthe future
may have only 1,000 vacuum tubes and weigh only 1 1/2 tons.
---Popular Mechanics, March 1949
Job cpu time: 0 days 3 hours 9 minutes 24.7 seconds.
File lengths (MBytes): RWF= 706 Int= 0 D2E= 0 Chk= 25 Scr=
1
Normal termination of Gaussian 09 at Wed Feb 17 19:27:54 2021.

Methoxy 3

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Methoxy 3

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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.

Luck is a matter of preparation meeting opportunity.

**** Warning!!: The largest alpha MO coefficient is 0.13528530D+03

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

Population analysis using the SCF density.

Zero-point correction= 0.309138 (Hartree/Particle)

Where a calculator on the ENIAC is equipped with 18,000

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