+
DFT NORMAL MODES ON TERTIARY CATION EtCMeCHEtO-TMS
FOLLOWED BY REOPTIMIZATION USING THE ANALYTIC FORCE
CONSTANTS (WHICH CONVERGES AT A HIGHER ELECTRONIC ENERGY)
Copyright 2001 T.H. Morton, University of California
Riverside
Entering Link 1 = C:\Program Files\G98W\l1.exe PID= 2155.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
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Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
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The following legend is applicable only to US Government
contracts under FAR:
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Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
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Gaussian, Inc.
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------
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competes with the business of Gaussian, Inc. or will provide
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------
Cite this work as:
Gaussian 98, Revision A.7,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe,
P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,
C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
*********************************************
Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999
10-Sep-2001
*********************************************
%chk=etcmechetoTMS.chk
Default route: MaxDisk=4000MB
------
# B3LYP/6-31G** FREQ=NORAMAN
------
1/10=4,30=1,38=1/1,3;
2/17=6,18=5/2;
3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,23=2,27=524288000/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
------
EtCMeCH(Et)OSiMe3+ tertiary cation
------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 1
6 -1.876 -0.11948 0.47337
6 -0.52536 0.4669 0.56874
1 -0.26293 0.47652 1.64369
6 -2.9449 0.34899 1.36661
1 -3.76374 0.76889 0.7623
1 -3.39756 -0.52392 1.85919
1 -2.62153 1.07232 2.11403
6 -2.11973 -1.14891 -0.53262
1 -1.34923 -1.91673 -0.31673
1 -1.69065 -0.74987 -1.47119
6 -3.51713 -1.73106 -0.70787
1 -3.87363 -2.22356 0.20144
1 -3.50151 -2.4809 -1.50109
1 -4.24546 -0.96614 -0.99282
8 0.39023 -0.21638 -0.20738
6 -0.63315 2.00825 0.16176
1 0.36882 2.39731 0.36068
1 -1.31529 2.51693 0.84833
6 -1.02082 2.24544 -1.29565
14 2.1021 -0.34598 0.02761
6 2.43001 -0.34971 1.87946
6 2.52829 -1.97603 -0.78375
6 2.94266 1.09968 -0.82309
1 3.50049 -0.5057 2.05468
1 1.9019 -1.15868 2.39563
1 2.17105 0.59725 2.36625
1 3.60841 -2.15326 -0.74051
1 2.238 -1.98545 -1.83927
1 2.03646 -2.81882 -0.28779
1 4.03054 0.97466 -0.77887
1 2.71297 2.06308 -0.35621
1 2.66553 1.15959 -1.88054
1 -2.06325 1.9786 -1.50093
1 -0.37698 1.68198 -1.97524
1 -0.90701 3.30623 -1.53431
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 115 maximum allowed number of steps= 210.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------
1 1 C 0 -1.876003 -0.119480 0.473365
2 2 C 0 -0.525355 0.466896 0.568736
3 3 H 0 -0.262927 0.476515 1.643690
4 4 C 0 -2.944900 0.348994 1.366605
5 5 H 0 -3.763742 0.768894 0.762297
6 6 H 0 -3.397561 -0.523920 1.859190
7 7 H 0 -2.621526 1.072317 2.114035
8 8 C 0 -2.119728 -1.148907 -0.532616
9 9 H 0 -1.349226 -1.916727 -0.316729
10 10 H 0 -1.690654 -0.749874 -1.471188
11 11 C 0 -3.517127 -1.731062 -0.707866
12 12 H 0 -3.873626 -2.223557 0.201439
13 13 H 0 -3.501508 -2.480904 -1.501091
14 14 H 0 -4.245457 -0.966138 -0.992816
15 15 O 0 0.390230 -0.216381 -0.207382
16 16 C 0 -0.633147 2.008254 0.161764
17 17 H 0 0.368823 2.397314 0.360682
18 18 H 0 -1.315286 2.516932 0.848327
19 19 C 0 -1.020818 2.245435 -1.295647
20 20 Si 0 2.102105 -0.345977 0.027610
21 21 C 0 2.430006 -0.349706 1.879464
22 22 C 0 2.528293 -1.976033 -0.783750
23 23 C 0 2.942655 1.099677 -0.823090
24 24 H 0 3.500488 -0.505700 2.054681
25 25 H 0 1.901902 -1.158682 2.395627
26 26 H 0 2.171053 0.597245 2.366246
27 27 H 0 3.608415 -2.153255 -0.740512
28 28 H 0 2.238000 -1.985454 -1.839265
29 29 H 0 2.036455 -2.818819 -0.287791
30 30 H 0 4.030544 0.974661 -0.778870
31 31 H 0 2.712972 2.063079 -0.356213
32 32 H 0 2.665527 1.159587 -1.880538
33 33 H 0 -2.063248 1.978597 -1.500927
34 34 H 0 -0.376981 1.681976 -1.975244
35 35 H 0 -0.907008 3.306225 -1.534306
------
Z-Matrix orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.876003 -0.119480 0.473365
2 6 0 -0.525355 0.466896 0.568736
3 1 0 -0.262927 0.476515 1.643690
4 6 0 -2.944900 0.348994 1.366605
5 1 0 -3.763742 0.768894 0.762297
6 1 0 -3.397561 -0.523920 1.859190
7 1 0 -2.621526 1.072317 2.114035
8 6 0 -2.119728 -1.148907 -0.532616
9 1 0 -1.349226 -1.916727 -0.316729
10 1 0 -1.690654 -0.749874 -1.471188
11 6 0 -3.517127 -1.731062 -0.707866
12 1 0 -3.873626 -2.223557 0.201439
13 1 0 -3.501508 -2.480904 -1.501091
14 1 0 -4.245457 -0.966138 -0.992816
15 8 0 0.390230 -0.216381 -0.207382
16 6 0 -0.633147 2.008254 0.161764
17 1 0 0.368823 2.397314 0.360682
18 1 0 -1.315286 2.516932 0.848327
19 6 0 -1.020818 2.245435 -1.295647
20 14 0 2.102105 -0.345977 0.027610
21 6 0 2.430006 -0.349706 1.879464
22 6 0 2.528293 -1.976033 -0.783750
23 6 0 2.942655 1.099677 -0.823090
24 1 0 3.500488 -0.505700 2.054681
25 1 0 1.901902 -1.158682 2.395627
26 1 0 2.171053 0.597245 2.366246
27 1 0 3.608415 -2.153255 -0.740512
28 1 0 2.238000 -1.985454 -1.839265
29 1 0 2.036455 -2.818819 -0.287791
30 1 0 4.030544 0.974661 -0.778870
31 1 0 2.712972 2.063079 -0.356213
32 1 0 2.665527 1.159587 -1.880538
33 1 0 -2.063248 1.978597 -1.500927
34 1 0 -0.376981 1.681976 -1.975244
35 1 0 -0.907008 3.306225 -1.534306
------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.475528 0.000000
3 H 2.080117 1.106565 0.000000
4 C 1.469655 2.550430 2.699262 0.000000
5 H 2.106240 3.258193 3.621884 1.100912 0.000000
6 H 2.097432 3.300993 3.297460 1.099782 1.734541
7 H 2.160551 2.673652 2.477740 1.089228 1.795527
8 C 1.459835 2.523058 3.290291 2.555711 2.838581
9 H 2.032693 2.672914 3.278856 3.242419 3.769184
10 H 2.052568 2.645702 3.639354 3.291461 3.404821
11 C 2.585690 3.925740 4.581815 2.992909 2.910666
12 H 2.914032 4.310958 4.733669 2.972905 3.046539
13 H 3.480958 4.672386 5.396701 4.067163 3.968990
14 H 2.912186 4.281494 4.989284 2.997981 2.514519
15 O 2.368252 1.381131 2.081631 3.730975 4.377959
16 C 2.483755 1.597820 2.163190 3.090144 3.420128
17 H 3.374343 2.137605 2.394721 4.023463 4.459948
18 H 2.721336 2.214680 2.429684 2.761197 3.009647
19 C 3.074665 2.623854 3.513286 3.792910 3.733489
20 Si 4.009407 2.803057 2.980199 5.267651 6.015884
21 C 4.535618 3.334517 2.826680 5.444338 6.392327
22 C 4.942161 4.137860 4.438284 6.323418 7.036660
23 C 5.136789 3.790077 4.092565 6.326262 6.899176
24 H 5.617507 4.400158 3.911132 6.538117 7.487582
25 H 4.364355 3.445520 2.815273 5.179137 6.203454
26 H 4.524970 3.243247 2.541834 5.218610 6.150114
27 H 5.973992 5.066298 5.252371 7.324420 8.071313
28 H 5.074952 4.410059 4.944381 6.526079 7.097568
29 H 4.813846 4.253520 4.458363 6.130739 6.900482
30 H 6.136166 4.778084 4.954880 7.324708 7.947857
31 H 5.148830 3.726941 3.920813 6.157735 6.698791
32 H 5.272795 4.081727 4.632776 6.532832 6.962235
33 H 2.887008 2.988956 3.922502 3.414038 3.078513
34 H 3.389395 2.823166 3.816127 4.420295 4.449494
35 H 4.087193 3.553904 4.303691 4.616655 4.457955
6 7 8 9 10
6 H 0.000000
7 H 1.793084 0.000000
8 C 2.782841 3.491475 0.000000
9 H 3.297000 4.057308 1.108976 0.000000
10 H 3.749134 4.128042 1.106458 1.676572 0.000000
11 C 2.839237 4.077274 1.523923 2.210714 2.209388
12 H 2.421475 4.011055 2.184003 2.595234 3.120062
13 H 3.889997 5.144792 2.149762 2.520581 2.505305
14 H 3.008060 4.055240 2.182639 3.122318 2.608185
15 O 4.325813 4.015021 2.697271 2.434921 2.492368
16 C 4.115233 2.939556 3.558055 4.018358 3.375222
17 H 4.996477 3.711071 4.423409 4.692710 4.183537
18 H 3.821583 2.322755 3.999063 4.584304 4.024062
19 C 4.824026 3.945175 3.648476 4.288324 3.074308
20 Si 5.799369 5.355130 4.333869 3.807560 4.098115
21 C 5.830206 5.253108 5.211231 4.643427 5.326053
22 C 6.649023 6.649077 4.727717 3.905993 4.446971
23 C 7.073120 6.291865 5.546911 5.270231 5.030748
24 H 6.900843 6.322398 6.220502 5.579813 6.280074
25 H 5.364233 5.051540 4.974757 4.301318 5.293944
26 H 5.702945 4.822667 5.464728 5.090263 5.608334
27 H 7.648325 7.573963 5.819240 4.981339 5.530235
28 H 6.897405 6.970906 4.625682 3.897567 4.134787
29 H 6.277310 6.527365 4.485800 3.503918 4.424060
30 H 8.023830 7.254548 6.511223 6.125000 6.015433
31 H 6.995655 5.961594 5.805425 5.686991 5.343014
32 H 7.319891 6.627002 5.481305 5.294096 4.773879
33 H 4.396973 3.768417 3.274461 4.133485 2.753954
34 H 5.356563 4.704452 3.623843 4.080024 2.809574
35 H 5.691105 4.608721 4.724645 5.381197 4.131589
11 12 13 14 15
11 C 0.000000
12 H 1.093837 0.000000
13 H 1.091656 1.761621 0.000000
14 H 1.093970 1.773586 1.762475 0.000000
15 O 4.220448 4.730366 4.684802 4.761159 0.000000
16 C 4.801675 5.330150 5.580781 4.819631 2.476403
17 H 5.769393 6.275044 6.499436 5.868249 2.674800
18 H 5.031431 5.425477 5.939503 4.909938 3.390325
19 C 4.731762 5.509235 5.341752 4.561163 3.039065
20 Si 5.833966 6.266170 6.188321 6.458902 1.732782
21 C 6.631049 6.786963 7.152134 7.293270 2.921196
22 C 6.050857 6.482008 6.093273 6.851809 2.828407
23 C 7.053733 7.652139 7.403208 7.480999 2.937002
24 H 7.640687 7.795069 8.097709 8.336600 3.856727
25 H 6.270978 6.269381 6.791872 7.022011 3.154162
26 H 6.872159 7.012949 7.523912 7.409390 3.233710
27 H 7.138113 7.541429 7.157991 7.947088 3.793735
28 H 5.870798 6.447723 5.770770 6.617454 3.034290
29 H 5.674676 5.960096 5.679377 6.587253 3.080455
30 H 8.018311 8.582861 8.318314 8.503215 3.872604
31 H 7.302965 7.878420 7.783206 7.615849 3.257794
32 H 6.925043 7.651197 7.171435 7.284810 3.141610
33 H 4.062546 4.881969 4.685695 3.700227 3.537053
34 H 4.807868 5.676061 5.226572 4.789862 2.705126
35 H 5.733235 6.510923 6.342192 5.448994 3.981496
16 17 18 19 20
16 C 0.000000
17 H 1.093106 0.000000
18 H 1.093360 1.757364 0.000000
19 C 1.526627 2.167394 2.181065 0.000000
20 Si 3.611372 3.262031 4.533033 4.268381 0.000000
21 C 4.230056 3.755169 4.827843 5.359503 1.880664
22 C 5.173320 5.009910 6.133801 5.538864 1.870033
23 C 3.818614 3.116053 4.788769 4.152733 1.876201
24 H 5.195194 4.593958 5.812338 6.263837 2.467793
25 H 4.630994 4.374522 5.123922 5.809975 2.511588
26 H 3.835913 3.242001 4.259558 5.129720 2.522626
27 H 6.010250 5.693440 6.969784 6.409871 2.474921
28 H 5.310114 5.248071 6.334072 5.368038 2.488287
29 H 5.534393 5.514486 6.402747 6.000780 2.493739
30 H 4.868585 4.090320 5.796919 5.234327 2.472523
31 H 3.386417 2.474002 4.228920 3.854475 2.514762
32 H 3.971459 3.439460 5.013578 3.887197 2.495034
33 H 2.193310 3.091259 2.523538 1.095446 5.009015
34 H 2.176897 2.554307 3.090327 1.092641 3.777550
35 H 2.153226 2.458626 2.542954 1.093246 4.983264
21 22 23 24 25
21 C 0.000000
22 C 3.122068 0.000000
23 C 3.109231 3.103745 0.000000
24 H 1.095886 3.341217 3.342152 0.000000
25 H 1.095336 3.341985 4.067369 1.760144 0.000000
26 H 1.095778 4.083118 3.319589 1.755266 1.776678
27 H 3.392007 1.095418 3.321389 3.246412 3.706309
28 H 4.067122 1.094747 3.323730 4.352742 4.327912
29 H 3.308836 1.094609 4.057383 3.602928 3.158305
30 H 3.373783 3.311099 1.095941 3.240592 4.377179
31 H 3.301493 4.065873 1.094930 3.609878 4.313954
32 H 4.058454 3.324739 1.094799 4.353882 4.923726
33 H 6.085834 6.102105 5.127478 7.054732 6.383421
34 H 5.183212 4.820924 3.561813 6.005080 5.689214
35 H 6.012929 6.345619 4.493839 6.843802 6.577974
26 27 28 29 30
26 H 0.000000
27 H 4.391265 0.000000
28 H 4.935700 1.764498 0.000000
29 H 4.327993 1.766066 1.772622 0.000000
30 H 3.673133 3.156505 3.619383 4.313704 0.000000
31 H 3.139129 4.327468 4.337702 4.929025 1.760480
32 H 4.312297 3.628170 3.174235 4.331315 1.763843
33 H 5.898514 7.058200 5.859088 6.426077 6.218002
34 H 5.149529 5.667181 4.506291 5.378599 4.621459
35 H 5.659270 7.129171 6.163274 6.908975 5.512376
31 32 33 34 35
31 H 0.000000
32 H 1.772601 0.000000
33 H 4.912208 4.814166 0.000000
34 H 3.509175 3.088481 1.776642 0.000000
35 H 4.004694 4.182217 1.760852 1.764523 0.000000
Interatomic angles:
C1-C2-H3=106.4589 C2-C1-C4=119.9864 H3-C1-C4= 97.5113
H3-C2-C4= 85.4969 C2-C1-H5=130.085 H3-C1-H5=119.8015
C1-C4-H5=109.2032 C2-C4-H5=121.0818 H3-C4-H5=141.0186
C2-C1-H6=134.264 H3-C1-H6=104.2449 C1-C4-H6=108.5765
C2-C4-H6=124.5607 H3-C4-H6=113.6079 C1-H6-H5= 65.8955
H5-C4-H6=104.0313 C2-C1-H7= 92.7261 H3-C1-H7= 71.4757
C2-H3-H7= 87.7502 C1-C4-H7=114.3821 C2-C4-H7= 84.3946
H3-H7-C4= 89.5797 C1-H5-H7= 66.6965 C2-H7-H5= 91.4532
H3-H7-H5=114.9617 H5-C4-H7=110.133 C1-H6-H7= 66.9387
C2-H7-H6= 93.1866 H3-H7-H6= 99.8424 H6-C4-H7=109.9946
H5-H6-H7= 61.1665 C2-C1-C8=118.5286 H3-C1-C8=135.9902
H3-C2-C8=125.4136 C4-C1-C8=121.479 C4-C2-C8= 60.4924
H3-C4-C8= 77.4769 H5-C1-C8=104.0237 C2-C8-H5= 74.5844
H5-C4-C8= 93.1975 H6-C1-C8=101.4329 C2-C8-H6= 76.7713
H6-C4-C8= 90.0308 H5-H6-C8= 73.788 H7-C1-C8=148.7225
H7-C2-C8= 84.3689 H7-C4-C8=143.4455 H7-H5-C8= 95.1158
H7-H6-C8= 97.0858 C2-C1-H9= 98.0058 H3-C1-H9=105.7271
H3-C2-H9=113.7446 C4-C1-H9=134.9565 C4-C2-H9= 76.7028
H5-C1-H9=131.1868 H6-C1-H9=105.9219 H7-C1-H9=150.7283
H7-C2-H9= 98.728 C1-C8-H9=103.7737 C2-C8-H9= 85.3755
C4-C8-H9=119.0425 H5-C8-H9=141.3861 H6-C8-H9=107.8913
C2-C1-H10= 95.7753 H3-C1-H10=123.4348 H3-C2-H10=149.0325
C4-C1-H10=137.6788 C4-C2-H10= 78.5859 H5-C1-H10=109.9032
H6-C1-H10=129.2156 H7-C1-H10=156.9244 H7-C2-H10=101.7979
C1-C8-H10=105.3962 C2-C8-H10= 83.9307 C4-C8-H10=122.9705
H5-C8-H10=111.5865 H6-C8-H10=145.7046 C1-H9-H10= 66.3913
C2-H10-H9= 72.5103 H9-C8-H10= 98.3603 C2-C1-C11=149.1144
H3-C1-C11=158.0936 C4-C1-C11= 90.8431 C2-C4-C11= 89.8095
H3-C4-C11=107.0948 H5-C1-C11= 75.9186 C4-H5-C11= 83.4911
H6-C1-C11= 73.813 C4-H6-C11= 87.1246 H5-H6-C11= 74.7067
H7-C1-C11=118.1451 H7-C4-C11=173.6749 H7-H5-C11=118.1316
H7-H6-C11=121.6828 C1-C8-C11=120.1139 C2-C8-C11=150.9622
C4-C8-C11= 90.7614 H5-C8-C11= 77.26 H6-C8-C11= 76.3244
C1-H9-C11= 74.9525 C2-H9-C11=106.6173 C4-C11-H9= 75.4185
H5-C11-H9= 93.776 H6-C11-H9= 80.4704 H9-C8-C11=113.2658
C1-H10-C11= 74.5994 C2-H10-C11=107.5762 C4-C11-H10= 76.8656
H5-C11-H10= 82.1323 H6-C11-H10= 95.0912 H10-C8-C11=113.3167
H9-H10-C11= 67.7512 C2-C1-H12=156.9957 H3-C1-H12=142.2777
C4-C1-H12= 77.7777 C2-C4-H12=102.3427 H3-C4-H12=113.0484
H5-C1-H12= 72.7192 H5-C4-H12= 83.2554 C1-H6-H12= 79.9582
C4-H6-H12=109.3538 H5-H6-H12= 92.7923 H7-C1-H12=103.4508
H7-C4-H12=159.4438 H7-H6-H12=143.8266 C1-C8-H12=104.4446
C2-C8-H12=132.5224 C4-C8-H12= 77.2519 H5-C8-H12= 73.3818
H6-H12-C8= 74.1477 C1-H9-H12= 76.9882 C2-H9-H12=109.8225
C4-H12-H9= 70.8572 H6-H12-H9= 82.095 H9-C8-H12= 98.7339
H10-C1-H12= 75.6253 H10-C8-H12=140.713 H10-H9-H12= 91.2422
C1-C11-H12= 96.1837 C4-H12-C11= 80.4669 H5-C11-H12= 86.5151
H6-H12-C11=100.8948 C8-C11-H12=112.0402 H9-C11-H12= 97.7419
H10-C11-H12=139.1645 C1-C8-H13=148.7242 C2-C8-H13=178.4347
C4-C8-H13=119.3669 H5-C8-H13=104.5877 H6-C8-H13=103.3683
C1-H9-H13= 99.1636 C2-H9-H13=128.2032 H9-C8-H13= 96.0438
C1-H10-H13= 99.105 C2-H10-H13=130.1906 H10-C8-H13= 95.1959
H9-H10-H13= 71.0062 C1-C11-H13=138.6754 C4-C11-H13=168.0395
H5-C11-H13=163.3732 H6-C11-H13=161.5146 C8-C11-H13=109.4412
H9-C11-H13= 93.2586 H10-C11-H13= 92.4172 C1-H12-H13= 92.9154
C4-H12-H13=116.0532 H6-H12-H13=136.2735 C8-H13-H12= 67.0372
H9-H13-H12= 72.155 H10-H13-H12= 92.3045 H12-C11-H13=107.4239
C2-C1-H14=153.2337 H3-C1-H14=175.9583 C4-C1-H14= 78.8668
C2-C4-H14=100.6975 H3-C4-H14=122.1775 C1-H5-H14= 77.5797
C4-H5-H14=105.2156 H6-C1-H14= 71.7206 H6-C4-H14= 79.9655
H6-H5-H14= 88.1407 H7-C1-H14=105.185 H7-C4-H14=163.7691
H7-H5-H14=139.8132 H7-H6-H14=112.8064 C1-C8-H14=104.4093
C2-C8-H14=130.8329 C4-C8-H14= 78.0623 H5-H14-C8= 73.9803
H6-C8-H14= 73.4532 H9-C1-H14= 76.0017 H9-C8-H14=140.868
C1-H10-H14= 76.3054 C2-H10-H14=109.1567 C4-H14-H10= 71.5208
H5-H14-H10= 83.2899 H6-H14-H10= 83.4311 H10-C8-H14= 99.708
H9-H10-H14= 90.8867 C1-C11-H14= 96.0704 C4-C11-H14= 79.7397
H5-H14-C11= 99.9689 H6-C11-H14= 88.0663 C8-C11-H14=111.9216
H9-C11-H14=139.2604 H10-C11-H14= 98.6193 C1-H14-H12= 72.3339
C4-H12-H14= 73.4953 H5-H14-H12= 88.7986 H6-H12-H14= 90.262
C8-H14-H12= 66.076 H9-H12-H14= 89.1786 H10-H14-H12= 88.678
H12-C11-H14=108.3226 C1-H14-H13= 92.959 C4-H14-H13=114.8893
H5-H14-H13=135.5168 H6-H14-H13=106.3076 C8-H13-H14= 66.9754
H9-H13-H14= 91.8654 H10-H13-H14= 73.0116 H13-C11-H14=107.4901
H12-H13-H14= 60.4337 C1-C2-O15=111.9559 C1-H3-O15= 69.3683
H3-C2-O15=113.1397 C4-C1-O15=152.0957 C4-C2-O15=141.4285
C4-H3-O15=101.8151 H5-C1-O15=156.1123 H6-C1-O15=151.1899
H7-C1-O15=124.8233 H7-C2-O15=163.0487 H7-H3-O15=123.1976
C8-C1-O15= 86.1484 C8-C2-O15= 81.7664 H3-O15-C8= 86.0045
C4-C8-O15= 90.4706 H5-C8-O15=104.4988 H6-C8-O15=104.2417
H9-C1-O15= 66.6782 C2-O15-H9= 84.0955 H3-O15-H9= 92.7642
C8-H9-O15= 91.2372 H10-C1-O15= 68.2043 C2-O15-H10= 80.6401
H3-O15-H10=105.0812 C8-H10-O15= 88.3285 H10-H9-O15= 71.9644
C11-C1-O15=116.7781 C11-C8-O15=177.7573 C11-H9-O15=130.5297
C11-H10-O15=127.5949 H12-C1-O15=126.8427 H12-C8-O15=151.2691
H12-H9-O15=140.2172 H13-C8-O15=150.0727 H13-H9-O15=141.9432
H13-H10-O15=139.2376 H14-C1-O15=128.4601 H14-C8-O15=154.5239
H14-H10-O15=137.95 C1-C2-C16=107.7667 C1-H3-C16= 71.6228
H3-C2-C16=104.7761 C4-C1-C16= 99.6204 C4-C2-C16= 93.4556
C4-H3-C16= 78.0581 H5-C1-C16= 95.9908 H6-C1-C16=127.6679
H7-C1-C16= 78.1931 H7-C2-C16= 82.8703 H7-H3-C16= 78.2793
C4-H7-C16= 87.5081 H5-H7-C16= 89.0901 H6-H7-C16=118.803
C8-C1-C16=126.9543 C8-C2-C16=117.6437 H9-C1-C16=125.3797
H9-C2-C16=139.0329 H10-C1-C16= 95.6851 H10-C2-C16=102.5654
C11-C1-C16=142.5812 H12-C1-C16=161.782 H14-C1-C16=126.3724
C1-O15-C16= 61.6371 O15-C2-C16=112.2614 O15-H3-C16= 71.3498
H7-C16-O15= 95.3079 C8-O15-C16= 86.7898 H9-O15-C16=109.8036
H10-O15-C16= 85.5753 C1-C2-H17=137.3492 C1-H3-H17= 97.6406
H3-C2-H17= 89.2835 C4-C2-H17=117.9718 C4-H3-H17=104.1828
H7-C2-H17=100.3535 H7-H3-H17= 99.2042 C8-C2-H17=143.1486
H9-C2-H17=154.4258 H10-C2-H17=121.6364 C1-O15-H17= 83.7603
O15-C2-H17= 96.5904 O15-H3-H17= 73.0095 C8-O15-H17=110.8543
H9-O15-H17=133.3288 H10-O15-H17=108.0694 C1-C16-H17=137.7952
C2-C16-H17=103.6009 H3-C16-H17= 88.3086 H7-C16-H17=127.77
O15-C16-H17= 88.17 C1-C2-H18= 92.8387 C1-H3-H18= 73.7733
H3-C2-H18= 87.358 C4-C1-H18= 75.9539 C4-C2-H18= 70.4228
C4-H3-H18= 64.8948 H5-C1-H18= 75.9451 C2-H18-H5= 75.4592
H3-H18-H5= 82.7593 H5-C4-H18= 92.0904 H6-C1-H18=104.1962
H6-C4-H18=161.8355 H6-H5-H18=104.0682 C1-H7-H18= 74.6464
C2-H18-H7= 72.162 H3-H18-H7= 62.7998 C4-H7-H18=101.8907
H5-H7-H18= 93.016 H6-H7-H18=136.0218 C8-C1-H18=144.3419
C8-C2-H18=114.9937 C8-C4-H18= 97.4772 C8-H5-H18= 86.2315
H9-C1-H18=148.9523 H9-C2-H18=139.2316 H10-C1-H18=114.1715
H10-C2-H18=111.4663 C11-C1-H18=142.8959 C11-C4-H18=121.8981
C11-H5-H18=116.3827 H12-C1-H18=148.6079 H12-C4-H18=142.2058
H14-C1-H18=121.2432 H14-C4-H18=116.9189 H14-H5-H18=125.2094
O15-C1-H18= 83.2278 O15-C2-H18=139.937 O15-H3-H18= 97.1427
C1-C16-H18= 90.4346 C2-C16-H18=109.3266 H3-C16-H18= 90.3456
C4-H18-C16= 96.9379 H5-H18-C16=102.6733 H7-H18-C16=113.8083
O15-C16-H18=140.2975 C1-H18-H17= 95.3523 C2-H17-H18= 68.5056
H3-H17-H18= 69.7031 C4-H18-H17=124.3484 H5-H18-H17=137.0676
H7-H18-H17=130.3758 O15-H17-H18= 97.6495 H17-C16-H18=106.9788
C1-C2-C19= 92.9002 H3-C2-C19=136.8146 C4-C2-C19= 94.2715
H7-C2-C19= 96.2661 C8-C2-C19= 90.2637 H9-C2-C19=108.1124
H10-C2-C19= 71.38 O15-C2-C19= 93.5104 C1-C16-C19= 97.2264
C2-C16-C19=114.2149 H3-C16-C19=143.8501 H7-C16-C19=120.7787
O15-C16-C19= 95.866 C2-H17-C19= 75.1017 H3-H17-C19=100.6077
O15-H17-C19= 76.9594 H17-C16-C19=110.5604 C1-H18-C19= 76.8078
C2-H18-C19= 73.293 H3-H18-C19= 99.1357 C4-H18-C19= 99.5818
H5-H18-C19= 90.5408 H7-H18-C19=122.2868 H18-C16-C19=111.6389
H18-H17-C19= 66.5714 C1-C2-Si20=136.9116 C1-H3-Si20=103.3695
H3-C2-Si20= 88.1522 C4-C2-Si20=159.4291 C4-H3-Si20=136.0376
H7-C2-Si20=155.8027 H7-H3-Si20=157.627 C8-C2-Si20=108.805
H9-C2-Si20= 88.0722 H10-C2-Si20= 97.5066 C1-O15-Si20=155.4301
C2-O15-Si20=128.0041 H3-O15-Si20=102.3736 C8-O15-Si20=155.4808
H9-O15-Si20=131.2711 H10-O15-Si20=151.3526 C16-C2-Si20=107.0864
C16-H3-Si20= 87.6932 C16-O15-Si20=117.0802 H17-C2-Si20= 81.4307
H17-H3-Si20= 73.8282 H17-O15-Si20= 92.9915 H18-C2-Si20=128.8396
H18-H3-Si20=113.4517 C19-C2-Si20=103.6741 C1-H3-C21=134.5847
C2-H3-C21=107.7233 C4-H3-C21=160.277 H7-H3-C21=164.0135
C1-O15-C21=117.6914 C2-O15-C21= 94.8206 O15-H3-C21= 71.2132
C8-O15-C21=136.0657 H9-O15-C21=119.9363 H10-O15-C21=159.3021
C16-H3-C21=115.2875 C16-O15-C21=102.8895 H17-H3-C21= 91.5936
H17-O15-C21= 84.1727 H18-H3-C21=133.2672 C2-Si20-C21= 88.5053
H3-C21-Si20= 75.5925 O15-Si20-C21=107.8145 C1-O15-C22=143.8419
C2-O15-C22=157.4309 H3-O15-C22=128.7175 C8-O15-C22=117.6305
H9-O15-C22= 95.5329 H10-O15-C22=113.2426 C16-O15-C22=154.3756
H17-O15-C22=131.0905 C2-Si20-C22=123.3784 H3-Si20-C22=131.0493
O15-Si20-C22=103.3858 C21-O15-C22= 65.7539 C21-Si20-C22=112.6912
C1-O15-C23=150.8734 C2-O15-C23=118.1799 H3-O15-C23=108.0563
C8-O15-C23=159.7759 H9-O15-C23=157.5683 H10-O15-C23=135.659
C16-O15-C23= 89.3038 H17-O15-C23= 67.2705 C2-Si20-C23=106.5006
H3-Si20-C23=112.8769 O15-Si20-C23=108.8737 C21-O15-C23= 64.1114
C21-Si20-C23=111.7086 C22-O15-C23= 65.1095 C22-Si20-C23=111.8893
C2-Si20-H24=113.0387 H3-Si20-H24= 91.2675 O15-Si20-H24=132.536
H3-C21-H24=170.2453 O15-C21-H24=143.398 Si20-C21-H24=109.1493
C22-Si20-H24= 99.836 C23-Si20-H24= 99.6975 C1-H3-H25=125.4618
C2-H3-H25=115.8983 C4-H3-H25=139.8191 H7-H3-H25=145.18
O15-H3-H25= 78.6323 C16-H3-H25=136.5405 H17-H3-H25=113.9615
H18-H3-H25=155.2664 C2-Si20-H25= 80.6251 H3-H25-Si20= 67.7607
O15-Si20-H25= 94.2044 H3-H25-C21= 79.3914 O15-C21-H25= 91.9306
Si20-C21-H25=112.4217 C22-Si20-H25= 98.3478 C23-Si20-H25=135.4416
H3-H25-H24=115.5415 Si20-H24-H25= 70.6389 H24-C21-H25=106.8871
C1-H3-H26=156.3643 C2-H3-H26=120.2418 C4-H3-H26=169.3763
H7-H3-H26=147.7944 O15-H3-H26= 88.1738 C16-H3-H26=108.9651
H17-H3-H26= 82.044 H18-H3-H26=117.8991 C2-Si20-H26= 74.8243
H3-H26-Si20= 72.0935 O15-Si20-H26= 97.167 H3-H26-C21= 93.3804
O15-C21-H26= 96.4823 Si20-C21-H26=113.2356 C22-Si20-H26=136.2135
C23-Si20-H26= 96.8921 H3-H26-H24=130.1624 Si20-H24-H26= 71.092
H24-C21-H26=106.4289 H3-H26-H25= 79.2045 Si20-H25-H26= 69.6673
H25-C21-H26=108.3593 H25-H24-H26= 60.7153 C2-Si20-H27=147.3713
H3-Si20-H27=148.5212 O15-Si20-H27=127.8656 C21-Si20-H27=101.4225
O15-C22-H27=146.9272 Si20-C22-H27=110.4029 C23-Si20-H27= 98.5846
H24-Si20-H27= 82.1136 H25-Si20-H27= 96.0182 H26-Si20-H27=122.9652
C2-Si20-H28=112.7743 H3-Si20-H28=129.2 O15-Si20-H28= 90.0851
C21-Si20-H28=136.7142 O15-C22-H28= 90.0792 Si20-C22-H28=111.4319
C23-Si20-H28= 98.2232 H24-Si20-H28=122.8665 H25-Si20-H28=119.9028
H26-Si20-H28=160.1203 Si20-H27-H28= 69.5812 H27-C22-H28=107.3454
C2-Si20-H29=106.6967 H3-Si20-H29=108.7456 O15-Si20-H29= 91.7767
C21-Si20-H29= 97.3057 O15-C22-H29= 92.6951 Si20-C22-H29=111.8482
C23-Si20-H29=135.9318 H24-Si20-H29= 93.1314 H25-Si20-H29= 78.2453
H26-Si20-H29=119.258 Si20-H27-H29= 69.7513 H27-C22-H29=107.4939
Si20-H28-H29= 69.3221 H28-C22-H29=108.1244 H28-H27-H29= 60.2753
C2-Si20-H30=129.7294 H3-Si20-H30=130.4225 O15-Si20-H30=133.3423
C21-Si20-H30=100.7342 C22-Si20-H30= 98.4131 O15-C23-H30=143.4271
Si20-C23-H30=109.787 H24-Si20-H30= 81.9831 H25-Si20-H30=122.8564
H26-Si20-H30= 94.6666 H27-Si20-H30= 79.2867 H28-Si20-H30= 93.7044
H29-Si20-H30=120.5925 C2-H17-H31=107.6109 H3-H17-H31=107.2685
O15-H17-H31= 78.3966 C16-H17-H31=140.1478 H18-H17-H31=176.0458
C19-H17-H31=112.1229 C2-Si20-H31= 88.817 H3-Si20-H31= 90.639
O15-Si20-H31= 98.4899 H17-H31-Si20= 81.6645 C21-Si20-H31= 96.3059
C22-Si20-H31=135.5163 O15-C23-H31= 97.0408 H17-H31-C23=116.1797
Si20-C23-H31=112.9949 H24-Si20-H31= 92.8502 H25-Si20-H31=118.2453
H26-Si20-H31= 77.0952 H27-Si20-H31=120.2868 H28-Si20-H31=120.2255
H29-Si20-H31=159.5585 H17-H31-H30=149.5677 Si20-H30-H31= 70.6213
H30-C23-H31=106.9413 C2-Si20-H32=100.6215 H3-Si20-H32=115.3018
O15-Si20-H32= 94.2579 C21-Si20-H32=135.6339 C22-Si20-H32= 98.2044
O15-C23-H32= 90.4023 Si20-C23-H32=111.5127 H24-Si20-H32=122.6355
H25-Si20-H32=159.1183 H26-Si20-H32=118.5029 H27-Si20-H32= 93.7754
H28-Si20-H32= 79.1326 H29-Si20-H32=120.5031 Si20-H30-H32= 69.8873
H30-C23-H32=107.2467 H17-H31-H32=107.0187 Si20-H32-H31= 69.876
H31-C23-H32=108.0956 H31-H30-H32= 60.3923 C2-C1-H33= 79.3252
H3-C1-H33=103.1103 H3-C2-H33=142.2118 C4-C1-H33= 97.8634
C4-C2-H33= 75.6337 H5-C1-H33= 74.2857 H6-C1-H33=123.0193
H7-C1-H33= 95.5115 H7-C2-H33= 83.2402 C8-C1-H33= 91.7415
C8-C2-H33= 72.332 H9-C1-H33=113.1757 H9-C2-H33= 93.6146
C1-H10-H33= 72.1655 C2-H10-H33= 67.1865 C8-H10-H33=108.3003
H9-H10-H33=136.4292 C11-C1-H33= 95.7033 C11-H10-H33=109.3826
H12-C1-H33=114.6113 H13-H10-H33=125.9183 H14-C1-H33= 79.2931
H14-H10-H33= 87.2261 O15-C1-H33= 83.9859 O15-C2-H33=101.6652
O15-H10-H33= 84.6271 C1-C16-H33= 75.9511 C2-C16-H33=102.9457
H3-C16-H33=128.4146 H7-C16-H33= 93.3316 H10-H33-C16= 85.2387
O15-C16-H33= 98.2969 H17-C2-H33= 72.0067 H17-C16-H33=137.7681
C1-H18-H33= 66.6711 C2-H18-H33= 77.9202 H3-H18-H33=104.7127
C4-H18-H33= 80.347 H5-H18-H33= 66.9434 H7-H18-H33=102.0008
H10-H33-H18= 99.2765 H18-C16-H33= 94.331 H17-H18-H33= 90.6415
C1-H33-C19= 89.264 C2-C19-H33= 98.4955 H10-H33-C19= 96.3479
C16-C19-H33=112.5012 H17-C19-H33=140.3902 H18-C19-H33= 94.9365
Si20-C2-H33=119.6887 C1-C2-H34= 99.2594 H3-C2-H34=149.2226
C4-C2-H34=110.5886 H7-C2-H34=117.6819 C8-C2-H34= 85.1525
H9-C2-H34= 95.8256 C1-H10-H34= 86.9248 C2-H10-H34= 62.2453
C8-H10-H34=130.2151 H9-H10-H34=129.1036 C11-H10-H34=146.399
H13-H10-H34=159.0473 H14-H10-H34=124.241 C1-O15-H34= 83.5546
C2-O15-H34= 80.3314 H3-O15-H34=104.9846 C8-O15-H34= 84.2551
H9-O15-H34=104.9572 H10-O15-H34= 65.2942 C1-C16-H34= 93.075
C2-C16-H34= 95.596 H3-C16-H34=123.1096 H7-C16-H34=133.1448
H10-H34-C16= 84.1797 O15-C16-H34= 70.7551 C2-H17-H34= 73.3792
H3-H17-H34=100.8538 H10-H34-H17=102.4069 O15-H17-H34= 62.2551
H17-C16-H34= 97.1301 H18-C2-H34= 74.5799 H18-C16-H34=139.4272
H18-H17-H34= 89.5999 C2-C19-H34= 88.9187 H10-H34-C19= 93.397
O15-H34-C19= 97.0382 C16-C19-H34=111.3476 H17-C19-H34= 97.6807
H18-C19-H34=139.0381 Si20-C2-H34= 84.3525 Si20-O15-H34=114.917
C21-O15-H34=134.1813 C22-O15-H34=121.1853 C23-O15-H34= 78.1715
H31-H17-H34= 88.4999 C1-H33-H34= 89.9817 C2-H34-H33= 77.3733
H10-H33-H34= 73.0858 O15-H34-H33=102.2324 C16-H34-H33= 66.4972
H17-H34-H33= 89.2105 H18-H33-H34= 90.1624 H33-C19-H34=108.5759
C1-C16-H35=123.4751 C2-C16-H35=142.2519 H3-C16-H35=171.1988
H7-C16-H35=128.9786 O15-C16-H35=118.4675 C2-H17-H35=101.0578
H3-H17-H35=124.9294 O15-H17-H35=101.6364 H17-C16-H35= 92.6005
C1-H18-H35=101.8108 C2-H18-H35= 96.4167 H3-H18-H35=119.8567
C4-H18-H35=120.9519 H5-H18-H35=106.5055 H7-H18-H35=142.5507
H18-C16-H35= 97.7482 H18-H17-H35= 72.0264 C2-C19-H35=142.4827
C16-C19-H35=109.434 H17-C19-H35= 91.8388 H18-C19-H35= 96.1921
H31-H17-H35=108.5593 C1-H33-H35=121.2188 C2-H33-H35= 93.2446
H10-H33-H35=131.1747 C16-H35-H33= 67.2997 H17-H35-H33= 92.717
H18-H33-H35= 70.2561 H33-C19-H35=107.1283 C2-H34-H35= 98.9293
H10-H34-H35=127.6958 O15-H34-H35=124.601 C16-H35-H34= 66.656
H17-H35-H34= 72.3282 H18-H35-H34= 89.8083 H34-C19-H35=107.6532
H33-H35-H34= 60.5244
Stoichiometry C10H23OSi(1+)
Framework group C1[X(C10H23OSi)]
Deg. of freedom 99
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.876003 -0.119480 0.473365
2 6 0 -0.525355 0.466896 0.568736
3 1 0 -0.262927 0.476515 1.643690
4 6 0 -2.944900 0.348994 1.366605
5 1 0 -3.763742 0.768894 0.762297
6 1 0 -3.397561 -0.523920 1.859190
7 1 0 -2.621526 1.072317 2.114035
8 6 0 -2.119728 -1.148907 -0.532616
9 1 0 -1.349226 -1.916727 -0.316729
10 1 0 -1.690654 -0.749874 -1.471188
11 6 0 -3.517127 -1.731062 -0.707866
12 1 0 -3.873626 -2.223557 0.201439
13 1 0 -3.501508 -2.480904 -1.501091
14 1 0 -4.245457 -0.966138 -0.992816
15 8 0 0.390230 -0.216381 -0.207382
16 6 0 -0.633147 2.008254 0.161764
17 1 0 0.368823 2.397314 0.360682
18 1 0 -1.315286 2.516932 0.848327
19 6 0 -1.020818 2.245435 -1.295647
20 14 0 2.102105 -0.345977 0.027610
21 6 0 2.430006 -0.349706 1.879464
22 6 0 2.528293 -1.976033 -0.783750
23 6 0 2.942655 1.099677 -0.823090
24 1 0 3.500488 -0.505700 2.054681
25 1 0 1.901902 -1.158682 2.395627
26 1 0 2.171053 0.597245 2.366246
27 1 0 3.608415 -2.153255 -0.740512
28 1 0 2.238000 -1.985454 -1.839265
29 1 0 2.036455 -2.818819 -0.287791
30 1 0 4.030544 0.974661 -0.778870
31 1 0 2.712972 2.063079 -0.356213
32 1 0 2.665527 1.159587 -1.880538
33 1 0 -2.063248 1.978597 -1.500927
34 1 0 -0.376981 1.681976 -1.975244
35 1 0 -0.907008 3.306225 -1.534306
------
Rotational constants (GHZ): 1.0672689 0.4683730 0.4152870
Isotopes: C-12,C-12,H-1,C-12,H-1,H-1,H-1,C-12,H-1,H-1,C-12,H-1,H-1,H-1,O-16,C-12
,H-1,H-1,C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H
-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 299 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
299 basis functions 521 primitive gaussians
52 alpha electrons 52 beta electrons
nuclear repulsion energy 888.0360703348 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 299 RedAO= T NBF= 299
NBsUse= 299 1.00D-04 NBFU= 299
Projected CNDO Guess.
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -759.474162257 A.U. after 16 cycles
Convg = 0.6141D-08 -V/T = 2.0078
S**2 = 0.0000
Range of M.O.s used for correlation: 1 299
NBasis= 299 NAE= 52 NBE= 52 NFC= 0 NFV= 0
NROrb= 299 NOA= 52 NOB= 52 NVA= 247 NVB= 247
G2DrvN: will do 12 atoms at a time, making 3 passes doing MaxLOS=2.
FoFDir used for L=0 through L=2.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
There are 108 degrees of freedom in the 1st order CPHF.
108 vectors were produced by pass 0.
AX will form 54 AO Fock derivatives at one time.
108 vectors were produced by pass 1.
106 vectors were produced by pass 2.
105 vectors were produced by pass 3.
105 vectors were produced by pass 4.
62 vectors were produced by pass 5.
4 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 3.62D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 598 with in-core refinement.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -66.26689 -19.28817 -10.46086 -10.42456 -10.37358
Alpha occ. eigenvalues -- -10.37203 -10.35438 -10.33055 -10.31499 -10.27888
Alpha occ. eigenvalues -- -10.27272 -10.27088 -5.40815 -3.76998 -3.76566
Alpha occ. eigenvalues -- -3.76539 -1.16790 -1.02177 -0.93463 -0.90865
Alpha occ. eigenvalues -- -0.86254 -0.82550 -0.81613 -0.79326 -0.78861
Alpha occ. eigenvalues -- -0.75385 -0.70500 -0.67478 -0.66078 -0.63476
Alpha occ. eigenvalues -- -0.60369 -0.59632 -0.58716 -0.57691 -0.56650
Alpha occ. eigenvalues -- -0.54961 -0.53762 -0.52623 -0.52326 -0.51850
Alpha occ. eigenvalues -- -0.51733 -0.51295 -0.50792 -0.49983 -0.49800
Alpha occ. eigenvalues -- -0.49668 -0.49357 -0.48865 -0.45820 -0.44622
Alpha occ. eigenvalues -- -0.41399 -0.40116
Alpha virt. eigenvalues -- -0.27752 -0.08252 -0.06256 -0.05113 -0.04208
Alpha virt. eigenvalues -- -0.03337 -0.03042 -0.02394 -0.01412 -0.00532
Alpha virt. eigenvalues -- 0.00095 0.00480 0.01566 0.02289 0.02993
Alpha virt. eigenvalues -- 0.03369 0.03478 0.04287 0.04547 0.04707
Alpha virt. eigenvalues -- 0.05721 0.06134 0.06753 0.06838 0.07233
Alpha virt. eigenvalues -- 0.07914 0.08414 0.09354 0.10012 0.10614
Alpha virt. eigenvalues -- 0.11052 0.12011 0.14145 0.16522 0.18940
Alpha virt. eigenvalues -- 0.24217 0.25367 0.27109 0.28630 0.31583
Alpha virt. eigenvalues -- 0.34093 0.34199 0.34659 0.35773 0.37379
Alpha virt. eigenvalues -- 0.39123 0.40499 0.41196 0.44171 0.45409
Alpha virt. eigenvalues -- 0.47545 0.48391 0.49806 0.51542 0.52306
Alpha virt. eigenvalues -- 0.52390 0.53766 0.54823 0.55956 0.57710
Alpha virt. eigenvalues -- 0.59056 0.60248 0.60489 0.61852 0.62856
Alpha virt. eigenvalues -- 0.63671 0.64892 0.66081 0.67348 0.68428
Alpha virt. eigenvalues -- 0.68580 0.70640 0.71487 0.71784 0.72192
Alpha virt. eigenvalues -- 0.72619 0.74250 0.74749 0.75731 0.75898
Alpha virt. eigenvalues -- 0.76815 0.78110 0.78367 0.79060 0.79158
Alpha virt. eigenvalues -- 0.79410 0.80483 0.80753 0.81316 0.82246
Alpha virt. eigenvalues -- 0.83918 0.84490 0.85130 0.85853 0.87545
Alpha virt. eigenvalues -- 0.88754 0.89536 0.91700 0.94830 1.01833
Alpha virt. eigenvalues -- 1.04247 1.08900 1.09710 1.11554 1.14086
Alpha virt. eigenvalues -- 1.17945 1.21430 1.22691 1.26121 1.30105
Alpha virt. eigenvalues -- 1.31103 1.32000 1.34728 1.35732 1.36841
Alpha virt. eigenvalues -- 1.38194 1.40009 1.44782 1.47020 1.47696
Alpha virt. eigenvalues -- 1.49528 1.50777 1.51628 1.52824 1.55136
Alpha virt. eigenvalues -- 1.57225 1.60801 1.62092 1.67484 1.69605
Alpha virt. eigenvalues -- 1.71367 1.72595 1.76610 1.77872 1.79884
Alpha virt. eigenvalues -- 1.82791 1.84648 1.85797 1.87248 1.89802
Alpha virt. eigenvalues -- 1.90812 1.91393 1.92807 1.93357 1.94161
Alpha virt. eigenvalues -- 1.94320 1.94685 1.94861 1.95258 1.95813
Alpha virt. eigenvalues -- 1.97154 1.98100 1.98830 1.99336 2.00292
Alpha virt. eigenvalues -- 2.00416 2.00782 2.01717 2.02435 2.02903
Alpha virt. eigenvalues -- 2.03720 2.03913 2.04326 2.07185 2.10074
Alpha virt. eigenvalues -- 2.11145 2.13306 2.18160 2.19705 2.20494
Alpha virt. eigenvalues -- 2.21271 2.21855 2.22142 2.22995 2.23812
Alpha virt. eigenvalues -- 2.25739 2.26058 2.26302 2.27274 2.30034
Alpha virt. eigenvalues -- 2.34484 2.39821 2.40870 2.43903 2.45632
Alpha virt. eigenvalues -- 2.50344 2.52964 2.54113 2.54292 2.56032
Alpha virt. eigenvalues -- 2.58157 2.58555 2.58666 2.59759 2.63718
Alpha virt. eigenvalues -- 2.67262 2.68303 2.69416 2.69806 2.70713
Alpha virt. eigenvalues -- 2.71715 2.71946 2.72538 2.73015 2.73316
Alpha virt. eigenvalues -- 2.73724 2.73918 2.74911 2.76579 2.81481
Alpha virt. eigenvalues -- 2.83974 2.88464 2.98716 3.02401 3.06254
Alpha virt. eigenvalues -- 3.07151 3.07858 3.08918 3.09260 3.16506
Alpha virt. eigenvalues -- 3.18780 3.21798 3.23428 3.25943 3.27893
Alpha virt. eigenvalues -- 3.28344 3.31398 3.32238 3.32356 3.32716
Alpha virt. eigenvalues -- 3.33473 3.33789 3.34076 3.35395 3.36062
Alpha virt. eigenvalues -- 3.40314 3.95320 4.03917 4.19243 4.28776
Alpha virt. eigenvalues -- 4.31541 4.32667 4.33248 4.36306 4.42048
Alpha virt. eigenvalues -- 4.51959 4.55725
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.049325 0.328258 -0.056713 0.370703 -0.019679 -0.020405
2 C 0.328258 4.821981 0.374958 -0.044042 0.000398 0.001713
3 H -0.056713 0.374958 0.596909 -0.004307 0.000469 -0.000840
4 C 0.370703 -0.044042 -0.004307 5.010390 0.362747 0.367156
5 H -0.019679 0.000398 0.000469 0.362747 0.491816 -0.018262
6 H -0.020405 0.001713 -0.000840 0.367156 -0.018262 0.488968
7 H -0.033505 -0.003582 0.002744 0.387360 -0.021808 -0.021603
8 C 0.384596 -0.045817 0.004623 -0.060035 -0.003874 -0.005091
9 H -0.021017 -0.009267 -0.001210 0.003199 0.000211 -0.000585
10 H -0.029723 -0.006477 0.000708 0.003025 -0.000438 0.000265
11 C -0.042299 0.004801 -0.000034 -0.007218 0.001546 0.001749
12 H -0.006970 -0.000085 0.000009 0.000933 -0.000637 0.003484
13 H 0.004757 -0.000103 0.000002 0.000142 -0.000032 -0.000044
14 H -0.007240 -0.000159 -0.000008 0.001235 0.002868 -0.000688
15 O -0.070345 0.264324 -0.037822 0.002880 -0.000045 -0.000039
16 C -0.037132 0.305322 -0.036285 -0.001867 -0.001719 0.000533
17 H 0.005855 -0.030757 -0.008797 0.000036 0.000039 -0.000007
18 H -0.005483 -0.029644 -0.000161 0.002169 0.000282 0.000028
19 C -0.011580 -0.037188 0.004944 -0.000885 0.000533 -0.000027
20 Si -0.004145 -0.009639 -0.007879 0.000408 -0.000023 0.000005
21 C -0.000066 -0.002884 0.005624 -0.000001 0.000000 0.000000
22 C 0.000079 0.000916 -0.000041 0.000000 0.000000 0.000000
23 C -0.000051 -0.001465 -0.000239 0.000001 0.000000 0.000000
24 H 0.000001 0.000122 -0.000173 0.000000 0.000000 0.000000
25 H -0.000016 -0.000290 0.001153 -0.000002 0.000000 0.000000
26 H 0.000068 -0.000705 0.002565 -0.000003 0.000000 0.000000
27 H 0.000000 -0.000009 0.000001 0.000000 0.000000 0.000000
28 H 0.000001 0.000031 -0.000001 0.000000 0.000000 0.000000
29 H 0.000014 -0.000107 -0.000024 0.000000 0.000000 0.000000
30 H 0.000001 0.000031 0.000002 0.000000 0.000000 0.000000
31 H -0.000004 -0.000073 -0.000085 0.000000 0.000000 0.000000
32 H 0.000004 0.000031 -0.000005 0.000000 0.000000 0.000000
33 H 0.005409 -0.007273 -0.000097 -0.000048 0.000931 -0.000010
34 H -0.001699 -0.006602 0.000176 0.000052 0.000014 0.000000
35 H 0.000130 0.004060 -0.000090 0.000011 -0.000037 0.000000
7 8 9 10 11 12
1 C -0.033505 0.384596 -0.021017 -0.029723 -0.042299 -0.006970
2 C -0.003582 -0.045817 -0.009267 -0.006477 0.004801 -0.000085
3 H 0.002744 0.004623 -0.001210 0.000708 -0.000034 0.000009
4 C 0.387360 -0.060035 0.003199 0.003025 -0.007218 0.000933
5 H -0.021808 -0.003874 0.000211 -0.000438 0.001546 -0.000637
6 H -0.021603 -0.005091 -0.000585 0.000265 0.001749 0.003484
7 H 0.510014 0.004773 -0.000125 -0.000111 0.000143 0.000005
8 C 0.004773 5.012388 0.355069 0.367513 0.342434 -0.030386
9 H -0.000125 0.355069 0.496499 -0.018743 -0.031187 -0.002680
10 H -0.000111 0.367513 -0.018743 0.495652 -0.030916 0.003504
11 C 0.000143 0.342434 -0.031187 -0.030916 4.942720 0.388403
12 H 0.000005 -0.030386 -0.002680 0.003504 0.388403 0.553204
13 H -0.000004 -0.025383 -0.002834 -0.002897 0.390013 -0.024522
14 H 0.000001 -0.030495 0.003477 -0.002324 0.388292 -0.028152
15 O 0.000058 -0.003217 0.009033 0.005313 0.000626 -0.000008
16 C -0.000414 -0.002118 0.001136 -0.002844 -0.000055 -0.000010
17 H -0.000135 -0.000156 -0.000005 0.000018 0.000002 0.000000
18 H 0.002087 0.000145 -0.000035 0.000081 -0.000007 0.000000
19 C 0.000100 -0.000026 -0.000077 0.003281 -0.000056 0.000002
20 Si 0.000031 0.000375 0.001899 0.000334 0.000045 -0.000002
21 C -0.000001 0.000025 -0.000062 0.000007 0.000000 0.000000
22 C 0.000000 -0.000116 0.000031 0.000007 0.000000 0.000000
23 C 0.000000 -0.000002 0.000010 -0.000015 0.000000 0.000000
24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
25 H -0.000001 0.000000 -0.000006 0.000000 0.000000 0.000000
26 H -0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000
27 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000
28 H 0.000000 -0.000002 -0.000003 0.000017 0.000000 0.000000
29 H 0.000000 -0.000040 0.000229 -0.000007 0.000000 0.000000
30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
32 H 0.000000 -0.000001 0.000000 -0.000002 0.000000 0.000000
33 H -0.000050 -0.001321 0.000037 0.000977 0.000024 -0.000001
34 H 0.000002 -0.000004 -0.000058 0.001463 0.000002 0.000000
35 H 0.000003 0.000036 0.000000 -0.000080 0.000000 0.000000
13 14 15 16 17 18
1 C 0.004757 -0.007240 -0.070345 -0.037132 0.005855 -0.005483
2 C -0.000103 -0.000159 0.264324 0.305322 -0.030757 -0.029644
3 H 0.000002 -0.000008 -0.037822 -0.036285 -0.008797 -0.000161
4 C 0.000142 0.001235 0.002880 -0.001867 0.000036 0.002169
5 H -0.000032 0.002868 -0.000045 -0.001719 0.000039 0.000282
6 H -0.000044 -0.000688 -0.000039 0.000533 -0.000007 0.000028
7 H -0.000004 0.000001 0.000058 -0.000414 -0.000135 0.002087
8 C -0.025383 -0.030495 -0.003217 -0.002118 -0.000156 0.000145
9 H -0.002834 0.003477 0.009033 0.001136 -0.000005 -0.000035
10 H -0.002897 -0.002324 0.005313 -0.002844 0.000018 0.000081
11 C 0.390013 0.388292 0.000626 -0.000055 0.000002 -0.000007
12 H -0.024522 -0.028152 -0.000008 -0.000010 0.000000 0.000000
13 H 0.520943 -0.024753 0.000005 0.000002 0.000000 0.000000
14 H -0.024753 0.554279 -0.000007 0.000027 0.000000 0.000000
15 O 0.000005 -0.000007 8.266052 -0.046270 -0.002480 0.003137
16 C 0.000002 0.000027 -0.046270 5.020252 0.391490 0.366139
17 H 0.000000 0.000000 -0.002480 0.391490 0.545793 -0.028693
18 H 0.000000 0.000000 0.003137 0.366139 -0.028693 0.592342
19 C 0.000000 -0.000006 -0.003349 0.352745 -0.035319 -0.034189
20 Si 0.000002 0.000001 0.270973 -0.000827 0.001519 0.000187
21 C 0.000000 0.000000 -0.018157 -0.000458 -0.000182 -0.000006
22 C 0.000000 0.000000 -0.022343 -0.000066 0.000004 0.000001
23 C 0.000000 0.000000 -0.016476 -0.000403 0.000771 0.000017
24 H 0.000000 0.000000 0.000531 0.000003 -0.000004 0.000000
25 H 0.000000 0.000000 -0.000417 0.000029 0.000007 0.000001
26 H 0.000000 0.000000 -0.000462 -0.000182 0.000297 0.000000
27 H 0.000000 0.000000 0.000578 0.000001 0.000000 0.000000
28 H 0.000000 0.000000 -0.000490 -0.000004 0.000000 0.000000
29 H 0.000000 0.000000 -0.000403 0.000001 0.000000 0.000000
30 H 0.000000 0.000000 0.000534 0.000022 -0.000022 0.000000
31 H 0.000000 0.000000 -0.000553 -0.000859 0.002890 -0.000004
32 H 0.000000 0.000000 -0.000851 0.000043 -0.000010 -0.000002
33 H -0.000006 0.000133 -0.000063 -0.035082 0.004635 -0.004778
34 H 0.000000 0.000000 0.006749 -0.035092 -0.003705 0.004775
35 H 0.000000 0.000000 0.000065 -0.026796 -0.003936 -0.002212
19 20 21 22 23 24
1 C -0.011580 -0.004145 -0.000066 0.000079 -0.000051 0.000001
2 C -0.037188 -0.009639 -0.002884 0.000916 -0.001465 0.000122
3 H 0.004944 -0.007879 0.005624 -0.000041 -0.000239 -0.000173
4 C -0.000885 0.000408 -0.000001 0.000000 0.000001 0.000000
5 H 0.000533 -0.000023 0.000000 0.000000 0.000000 0.000000
6 H -0.000027 0.000005 0.000000 0.000000 0.000000 0.000000
7 H 0.000100 0.000031 -0.000001 0.000000 0.000000 0.000000
8 C -0.000026 0.000375 0.000025 -0.000116 -0.000002 0.000000
9 H -0.000077 0.001899 -0.000062 0.000031 0.000010 0.000000
10 H 0.003281 0.000334 0.000007 0.000007 -0.000015 0.000000
11 C -0.000056 0.000045 0.000000 0.000000 0.000000 0.000000
12 H 0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000
14 H -0.000006 0.000001 0.000000 0.000000 0.000000 0.000000
15 O -0.003349 0.270973 -0.018157 -0.022343 -0.016476 0.000531
16 C 0.352745 -0.000827 -0.000458 -0.000066 -0.000403 0.000003
17 H -0.035319 0.001519 -0.000182 0.000004 0.000771 -0.000004
18 H -0.034189 0.000187 -0.000006 0.000001 0.000017 0.000000
19 C 4.934400 -0.000119 0.000016 -0.000001 -0.000147 0.000000
20 Si -0.000119 11.891874 0.383633 0.394324 0.384348 -0.017376
21 C 0.000016 0.383633 5.122716 -0.024199 -0.030737 0.378754
22 C -0.000001 0.394324 -0.024199 5.091613 -0.028014 -0.000649
23 C -0.000147 0.384348 -0.030737 -0.028014 5.114003 -0.000301
24 H 0.000000 -0.017376 0.378754 -0.000649 -0.000301 0.523283
25 H 0.000000 -0.021591 0.374161 -0.001161 0.001089 -0.020080
26 H 0.000001 -0.023049 0.372120 0.001113 -0.001375 -0.020647
27 H 0.000000 -0.016834 -0.000500 0.374439 -0.000187 0.000007
28 H 0.000000 -0.021595 0.001075 0.376423 -0.001259 0.000009
29 H 0.000000 -0.021890 -0.001430 0.374292 0.001101 -0.000071
30 H 0.000004 -0.016269 -0.000225 -0.000528 0.373902 0.000014
31 H 0.000081 -0.023353 -0.001299 0.001105 0.373047 -0.000058
32 H 0.000019 -0.024879 0.001084 -0.001048 0.379095 0.000010
33 H 0.384592 -0.000097 0.000000 0.000000 0.000001 0.000000
34 H 0.391335 0.001676 0.000003 -0.000026 0.000262 0.000000
35 H 0.390758 -0.000044 0.000000 0.000000 -0.000005 0.000000
25 26 27 28 29 30
1 C -0.000016 0.000068 0.000000 0.000001 0.000014 0.000001
2 C -0.000290 -0.000705 -0.000009 0.000031 -0.000107 0.000031
3 H 0.001153 0.002565 0.000001 -0.000001 -0.000024 0.000002
4 C -0.000002 -0.000003 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000
8 C 0.000000 -0.000002 0.000001 -0.000002 -0.000040 0.000000
9 H -0.000006 0.000000 0.000001 -0.000003 0.000229 0.000000
10 H 0.000000 0.000000 0.000000 0.000017 -0.000007 0.000000
11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 O -0.000417 -0.000462 0.000578 -0.000490 -0.000403 0.000534
16 C 0.000029 -0.000182 0.000001 -0.000004 0.000001 0.000022
17 H 0.000007 0.000297 0.000000 0.000000 0.000000 -0.000022
18 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000004
20 Si -0.021591 -0.023049 -0.016834 -0.021595 -0.021890 -0.016269
21 C 0.374161 0.372120 -0.000500 0.001075 -0.001430 -0.000225
22 C -0.001161 0.001113 0.374439 0.376423 0.374292 -0.000528
23 C 0.001089 -0.001375 -0.000187 -0.001259 0.001101 0.373902
24 H -0.020080 -0.020647 0.000007 0.000009 -0.000071 0.000014
25 H 0.561075 -0.024394 -0.000057 0.000000 0.000317 0.000009
26 H -0.024394 0.571177 0.000002 -0.000017 0.000003 -0.000043
27 H -0.000057 0.000002 0.535605 -0.020778 -0.020924 -0.000036
28 H 0.000000 -0.000017 -0.020778 0.547609 -0.021324 -0.000054
29 H 0.000317 0.000003 -0.020924 -0.021324 0.559243 0.000010
30 H 0.000009 -0.000043 -0.000036 -0.000054 0.000010 0.534667
31 H 0.000000 0.000401 0.000007 0.000004 -0.000018 -0.021195
32 H -0.000017 0.000002 -0.000070 0.000284 0.000000 -0.020431
33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 0.000000 -0.000001 0.000000 -0.000006 0.000000 0.000001
35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 32 33 34 35
1 C -0.000004 0.000004 0.005409 -0.001699 0.000130
2 C -0.000073 0.000031 -0.007273 -0.006602 0.004060
3 H -0.000085 -0.000005 -0.000097 0.000176 -0.000090
4 C 0.000000 0.000000 -0.000048 0.000052 0.000011
5 H 0.000000 0.000000 0.000931 0.000014 -0.000037
6 H 0.000000 0.000000 -0.000010 0.000000 0.000000
7 H 0.000000 0.000000 -0.000050 0.000002 0.000003
8 C 0.000000 -0.000001 -0.001321 -0.000004 0.000036
9 H 0.000000 0.000000 0.000037 -0.000058 0.000000
10 H 0.000000 -0.000002 0.000977 0.001463 -0.000080
11 C 0.000000 0.000000 0.000024 0.000002 0.000000
12 H 0.000000 0.000000 -0.000001 0.000000 0.000000
13 H 0.000000 0.000000 -0.000006 0.000000 0.000000
14 H 0.000000 0.000000 0.000133 0.000000 0.000000
15 O -0.000553 -0.000851 -0.000063 0.006749 0.000065
16 C -0.000859 0.000043 -0.035082 -0.035092 -0.026796
17 H 0.002890 -0.000010 0.004635 -0.003705 -0.003936
18 H -0.000004 -0.000002 -0.004778 0.004775 -0.002212
19 C 0.000081 0.000019 0.384592 0.391335 0.390758
20 Si -0.023353 -0.024879 -0.000097 0.001676 -0.000044
21 C -0.001299 0.001084 0.000000 0.000003 0.000000
22 C 0.001105 -0.001048 0.000000 -0.000026 0.000000
23 C 0.373047 0.379095 0.000001 0.000262 -0.000005
24 H -0.000058 0.000010 0.000000 0.000000 0.000000
25 H 0.000000 -0.000017 0.000000 0.000000 0.000000
26 H 0.000401 0.000002 0.000000 -0.000001 0.000000
27 H 0.000007 -0.000070 0.000000 0.000000 0.000000
28 H 0.000004 0.000284 0.000000 -0.000006 0.000000
29 H -0.000018 0.000000 0.000000 0.000000 0.000000
30 H -0.021195 -0.020431 0.000000 0.000001 0.000000
31 H 0.566883 -0.021970 0.000001 -0.000047 0.000012
32 H -0.021970 0.549652 0.000002 0.000483 0.000006
33 H 0.000001 0.000002 0.600354 -0.031101 -0.026615
34 H -0.000047 0.000483 -0.031101 0.545121 -0.024333
35 H 0.000012 0.000006 -0.026615 -0.024333 0.531580
Total atomic charges:
1
1 C 0.218873
2 C 0.129223
3 H 0.159922
4 C -0.394040
5 H 0.204699
6 H 0.203698
7 H 0.174020
8 C -0.263895
9 H 0.217062
10 H 0.212411
11 C -0.349028
12 H 0.143910
13 H 0.164712
14 H 0.143522
15 O -0.607062
16 C -0.209263
17 H 0.160850
18 H 0.133822
19 C -0.339842
20 Si 0.877975
21 C -0.559009
22 C -0.536155
23 C -0.546970
24 H 0.156625
25 H 0.130191
26 H 0.123132
27 H 0.148755
28 H 0.140080
29 H 0.131028
30 H 0.149609
31 H 0.125084
32 H 0.138571
33 H 0.109444
34 H 0.150558
35 H 0.157486
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.218873
2 C 0.289145
3 H 0.000000
4 C 0.188377
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 C 0.165578
9 H 0.000000
10 H 0.000000
11 C 0.103116
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 O -0.607062
16 C 0.085409
17 H 0.000000
18 H 0.000000
19 C 0.077646
20 Si 0.877975
21 C -0.149061
22 C -0.116292
23 C -0.133706
24 H 0.000000
25 H 0.000000
26 H 0.000000
27 H 0.000000
28 H 0.000000
29 H 0.000000
30 H 0.000000
31 H 0.000000
32 H 0.000000
33 H 0.000000
34 H 0.000000
35 H 0.000000
Sum of Mulliken charges= 1.00000
Electronic spatial extent (au): <R**2>= 3123.3173
Charge= 1.0000 electrons
Dipole moment (Debye):
X= -5.4951 Y= 0.2075 Z= 1.6647 Tot= 5.7455
Quadrupole moment (Debye-Ang):
XX= -47.4776 YY= -70.7086 ZZ= -74.1875
XY= 1.4680 XZ= -2.9609 YZ= 1.3174
Octapole moment (Debye-Ang**2):
XXX= -43.7984 YYY= 3.5838 ZZZ= 2.0090 XYY= -13.4846
XXY= -15.8598 XXZ= 10.1537 XZZ= -12.0407 YZZ= -0.0467
YYZ= -3.8243 XYZ= -4.0199
Hexadecapole moment (Debye-Ang**3):
XXXX= -2230.3089 YYYY= -910.6978 ZZZZ= -572.0501 XXXY= 15.6018
XXXZ= -28.8200 YYYX= 12.4600 YYYZ= -1.7113 ZZZX= -17.5443
ZZZY= 6.5821 XXYY= -550.7481 XXZZ= -488.4969 YYZZ= -244.3546
XXYZ= 12.4896 YYXZ= 6.6781 ZZXY= 4.0623
N-N= 8.880360703348D+02 E-N=-3.538018634850D+03 KE= 7.536307321826D+02
Exact polarizability: 149.860 7.036 129.596 -4.129 3.497 117.241
Approx polarizability: 190.635 9.108 182.086 -6.498 7.791 171.729
Full mass-weighted force constant matrix:
Low frequencies --- -10.7036 -8.0020 -0.0025 -0.0014 -0.0010 2.3020
Low frequencies --- 13.1071 41.8068 51.2942
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1 2 3
?A ?A ?A
Frequencies -- 10.7287 41.4427 51.0172
Red. masses -- 3.0008 3.2940 3.0736
Frc consts -- 0.0002 0.0033 0.0047
IR Inten -- 0.1277 0.3044 0.5715
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.03 0.02 -0.02 -0.01 0.03 0.05 -0.02 0.03
2 6 0.01 0.05 -0.03 0.00 -0.07 0.05 0.03 0.01 -0.01
3 1 0.02 0.12 -0.03 -0.02 -0.02 0.05 0.09 0.08 -0.03
4 6 0.03 0.06 0.02 -0.01 0.02 0.03 0.10 -0.13 0.15
5 1 0.00 0.01 0.02 -0.01 0.04 0.04 -0.01 -0.18 0.27
6 1 0.05 0.07 0.07 -0.02 0.02 0.03 0.24 -0.19 0.17
7 1 0.03 0.09 -0.02 0.01 0.00 0.04 0.13 -0.14 0.16
8 6 0.00 -0.01 0.06 -0.06 0.02 0.00 0.00 0.07 -0.05
9 1 0.00 0.00 0.09 -0.17 -0.07 0.09 -0.05 0.01 -0.07
10 1 0.00 -0.05 0.04 0.06 -0.05 0.04 0.04 0.09 -0.02
11 6 0.00 -0.02 0.10 -0.12 0.18 -0.10 -0.03 0.16 -0.10
12 1 0.01 0.02 0.12 -0.25 0.22 -0.13 -0.07 0.12 -0.13
13 1 0.00 -0.05 0.13 -0.14 0.17 -0.09 -0.06 0.21 -0.15
14 1 0.00 -0.03 0.08 0.00 0.26 -0.16 0.02 0.22 -0.06
15 8 0.01 0.02 0.00 -0.01 -0.13 0.10 0.03 0.05 -0.04
16 6 -0.03 0.02 -0.13 0.03 -0.08 -0.03 -0.09 0.00 -0.07
17 1 -0.03 0.05 -0.17 0.02 -0.09 -0.01 -0.10 0.05 -0.15
18 1 -0.02 0.05 -0.15 0.01 -0.04 -0.08 -0.07 -0.01 -0.04
19 6 -0.05 -0.08 -0.14 0.08 -0.15 -0.06 -0.20 -0.07 -0.05
20 14 0.00 0.00 0.02 0.01 0.02 0.01 0.02 -0.01 0.01
21 6 -0.04 -0.20 0.02 0.11 0.03 0.00 -0.03 0.03 0.02
22 6 0.01 0.08 -0.14 0.11 0.06 -0.03 0.00 -0.04 0.07
23 6 0.03 0.08 0.19 -0.14 0.09 -0.02 0.09 -0.05 0.01
24 1 -0.04 -0.22 0.03 0.14 0.14 -0.06 -0.04 -0.04 0.05
25 1 -0.05 -0.25 -0.08 0.22 -0.03 0.01 -0.09 0.08 0.04
26 1 -0.04 -0.25 0.12 0.03 0.00 0.02 0.02 0.06 -0.01
27 1 0.01 0.07 -0.15 0.12 0.15 -0.07 -0.01 -0.08 0.11
28 1 0.02 0.19 -0.15 0.07 0.06 -0.02 0.03 -0.06 0.06
29 1 0.00 0.03 -0.24 0.19 0.02 -0.02 -0.05 -0.01 0.08
30 1 0.03 0.05 0.18 -0.13 0.15 -0.10 0.09 -0.06 0.06
31 1 0.05 0.03 0.31 -0.15 0.07 0.02 0.08 -0.03 -0.03
32 1 0.04 0.21 0.20 -0.22 0.10 0.01 0.14 -0.08 -0.01
33 1 -0.05 -0.10 -0.11 0.08 -0.13 -0.08 -0.20 -0.09 0.02
34 1 -0.05 -0.12 -0.11 0.09 -0.20 -0.01 -0.22 -0.07 -0.07
35 1 -0.06 -0.09 -0.21 0.12 -0.16 -0.11 -0.23 -0.07 -0.10
4 5 6
?A ?A ?A
Frequencies -- 81.3051 91.4873 112.7425
Red. masses -- 2.5577 2.3907 1.6635
Frc consts -- 0.0100 0.0118 0.0125
IR Inten -- 0.1764 0.3339 4.9556
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.02 -0.02 -0.01 0.00 0.03 -0.02 0.03 -0.03
2 6 0.01 -0.04 -0.06 -0.04 0.05 0.04 0.00 -0.01 0.02
3 1 0.03 -0.08 -0.07 -0.04 0.09 0.04 -0.03 0.02 0.02
4 6 0.07 -0.06 0.09 -0.02 -0.10 0.07 -0.02 0.02 -0.02
5 1 -0.03 -0.11 0.20 -0.13 -0.24 0.13 -0.05 -0.03 0.00
6 1 0.19 -0.09 0.15 0.14 -0.16 0.13 0.04 0.00 0.00
7 1 0.12 -0.05 0.06 -0.07 -0.06 0.05 -0.02 0.03 -0.03
8 6 -0.09 0.04 -0.05 0.03 0.04 -0.02 -0.03 0.12 -0.11
9 1 -0.01 0.06 -0.25 0.07 0.07 -0.05 0.13 0.21 -0.42
10 1 -0.26 0.15 -0.09 0.00 0.10 0.00 -0.29 0.37 -0.13
11 6 -0.09 -0.02 0.11 0.06 -0.03 -0.04 0.02 -0.05 0.04
12 1 0.08 -0.11 0.12 0.08 -0.08 -0.05 0.27 -0.26 0.03
13 1 -0.17 0.05 0.04 0.10 0.00 -0.06 -0.02 0.08 -0.09
14 1 -0.17 -0.03 0.28 0.02 -0.05 -0.01 -0.16 -0.12 0.30
15 8 -0.01 -0.03 -0.10 -0.01 0.07 0.06 0.01 -0.03 0.05
16 6 0.04 -0.02 -0.01 -0.08 0.04 -0.01 0.01 -0.01 -0.02
17 1 0.02 -0.03 0.09 -0.15 0.12 0.17 0.04 -0.04 -0.09
18 1 -0.01 -0.05 -0.04 -0.25 0.01 -0.15 0.07 0.03 0.01
19 6 0.16 0.03 -0.03 0.19 -0.04 -0.09 -0.07 -0.02 0.00
20 14 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.03
21 6 -0.15 0.04 0.01 0.07 -0.01 -0.01 0.09 -0.02 0.01
22 6 0.10 0.02 0.03 -0.15 -0.01 -0.03 0.00 -0.01 0.02
23 6 -0.01 0.03 0.03 0.00 -0.02 -0.02 -0.03 0.00 0.00
24 1 -0.17 0.02 0.09 0.08 -0.03 -0.06 0.12 0.07 -0.05
25 1 -0.21 0.07 -0.01 0.08 -0.01 0.01 0.18 -0.07 0.02
26 1 -0.16 0.06 -0.03 0.10 -0.01 0.01 0.04 -0.05 0.05
27 1 0.11 0.07 0.12 -0.15 -0.06 -0.12 0.00 -0.01 -0.01
28 1 0.19 0.00 0.01 -0.24 0.01 0.00 -0.02 -0.01 0.02
29 1 0.10 0.01 0.00 -0.15 0.02 0.01 0.02 -0.01 0.03
30 1 0.00 0.08 0.13 0.00 -0.02 -0.01 -0.03 -0.02 -0.11
31 1 -0.08 0.03 0.00 -0.01 -0.01 -0.04 0.03 -0.01 0.05
32 1 0.08 0.01 0.01 0.00 -0.04 -0.02 -0.13 0.04 0.03
33 1 0.18 0.03 -0.13 0.25 -0.14 -0.30 -0.10 0.07 0.08
34 1 0.22 0.06 0.01 0.37 0.01 0.05 -0.16 -0.10 -0.03
35 1 0.18 0.04 0.03 0.14 -0.03 -0.09 0.02 -0.04 -0.05
7 8 9
?A ?A ?A
Frequencies -- 140.4977 146.5548 161.0875
Red. masses -- 1.1001 1.1107 1.1306
Frc consts -- 0.0128 0.0141 0.0173
IR Inten -- 1.8509 1.1759 0.4142
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01
2 6 0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01
3 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.02 0.01
4 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.01
5 1 -0.18 -0.32 0.07 0.20 0.34 -0.05 0.06 0.08 0.00
6 1 0.27 -0.05 0.22 -0.30 0.04 -0.24 -0.06 0.00 -0.05
7 1 -0.05 0.15 -0.13 0.06 -0.19 0.16 0.03 -0.05 0.05
8 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00
9 1 -0.01 -0.02 0.07 -0.01 -0.01 -0.03 0.02 0.00 -0.01
10 1 0.05 -0.06 0.01 -0.03 0.02 0.00 0.01 0.02 0.00
11 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.01
12 1 -0.06 0.09 0.01 0.03 -0.08 -0.01 0.03 -0.04 -0.03
13 1 0.04 -0.08 0.06 -0.05 0.07 -0.05 0.02 0.02 -0.04
14 1 0.04 -0.01 -0.13 -0.03 0.02 0.11 0.01 0.00 0.02
15 8 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00
16 6 0.04 0.02 -0.01 -0.05 -0.01 0.01 0.03 -0.02 0.00
17 1 0.06 -0.02 -0.04 -0.07 0.03 0.06 0.04 -0.03 -0.02
18 1 0.08 0.04 0.01 -0.10 -0.04 -0.02 0.04 0.00 0.00
19 6 0.00 0.04 0.00 0.02 -0.04 -0.01 0.01 -0.03 0.00
20 14 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00
21 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.05 0.01
22 6 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.04 0.01 -0.02
23 6 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 0.01
24 1 0.03 0.19 -0.01 0.03 0.15 -0.02 -0.11 -0.22 0.07
25 1 0.14 -0.12 -0.03 0.12 -0.07 -0.02 -0.29 0.23 0.06
26 1 -0.17 -0.07 0.04 -0.11 -0.03 0.01 0.17 0.16 -0.09
27 1 -0.03 -0.13 0.28 -0.05 -0.18 0.33 -0.02 0.05 -0.18
28 1 0.26 0.06 -0.05 0.32 0.11 -0.08 -0.20 -0.02 0.03
29 1 -0.21 0.02 -0.13 -0.30 0.05 -0.20 0.07 0.00 0.07
30 1 -0.04 -0.13 -0.28 0.03 -0.10 -0.12 -0.01 -0.21 -0.38
31 1 0.19 -0.03 0.17 0.16 -0.02 0.09 0.34 -0.04 0.28
32 1 -0.27 0.17 0.06 -0.07 0.09 0.03 -0.33 0.28 0.11
33 1 -0.02 0.09 0.04 0.05 -0.11 -0.07 0.00 0.01 0.02
34 1 -0.05 0.02 -0.02 0.09 0.01 0.03 -0.02 -0.08 0.01
35 1 0.05 0.04 0.00 -0.05 -0.03 0.00 0.05 -0.04 -0.03
10 11 12
?A ?A ?A
Frequencies -- 163.1270 168.5490 179.2681
Red. masses -- 1.9850 1.2254 1.8599
Frc consts -- 0.0311 0.0205 0.0352
IR Inten -- 1.4744 0.2192 1.3871
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.03 0.04 -0.02 0.00 -0.01 0.01 0.02 0.04
2 6 0.02 0.03 0.03 -0.01 -0.02 0.02 0.02 -0.01 0.05
3 1 0.05 0.05 0.02 -0.03 -0.02 0.02 0.04 -0.02 0.04
4 6 0.01 0.02 0.04 -0.03 0.01 -0.03 0.01 0.02 0.03
5 1 0.06 0.10 0.03 -0.11 -0.16 -0.02 0.01 0.02 0.02
6 1 -0.05 0.01 -0.04 0.10 0.00 0.09 0.00 0.02 0.03
7 1 0.02 -0.04 0.09 -0.07 0.11 -0.11 0.00 0.02 0.03
8 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.05 0.04 0.01
9 1 0.11 0.08 0.00 -0.02 0.00 -0.03 0.08 0.06 -0.02
10 1 0.08 0.10 0.04 -0.04 0.01 -0.01 0.05 0.09 0.03
11 6 0.11 0.00 -0.04 -0.03 0.00 0.01 0.08 -0.01 -0.04
12 1 0.12 -0.07 -0.07 -0.03 0.02 0.02 0.09 -0.07 -0.07
13 1 0.17 0.03 -0.07 -0.03 -0.02 0.02 0.13 0.03 -0.08
14 1 0.08 -0.03 -0.02 -0.03 -0.01 -0.01 0.05 -0.03 -0.01
15 8 -0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.02
16 6 0.00 0.03 -0.01 0.02 -0.02 0.01 0.08 -0.03 0.01
17 1 0.00 0.04 -0.02 0.03 -0.04 -0.01 0.11 -0.08 -0.07
18 1 0.00 0.03 -0.01 0.04 0.00 0.02 0.14 0.04 0.02
19 6 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.01 -0.09 0.02
20 14 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.01
21 6 -0.08 -0.09 0.00 0.04 0.05 0.00 -0.13 0.08 0.01
22 6 0.07 -0.02 0.03 -0.03 0.03 -0.05 -0.07 0.03 -0.09
23 6 -0.16 0.01 -0.08 0.05 0.00 0.02 0.02 -0.02 0.00
24 1 -0.13 -0.40 0.06 -0.02 -0.32 -0.01 -0.10 0.42 0.12
25 1 -0.33 0.04 -0.04 -0.24 0.29 0.09 0.05 -0.06 -0.03
26 1 0.15 -0.03 0.01 0.38 0.19 -0.10 -0.46 0.02 -0.03
27 1 0.06 -0.04 0.29 -0.06 -0.15 0.21 -0.08 -0.03 -0.12
28 1 0.33 0.01 -0.04 0.25 0.19 -0.12 -0.08 0.14 -0.09
29 1 -0.06 -0.01 -0.10 -0.29 0.05 -0.27 -0.11 0.01 -0.16
30 1 -0.15 0.18 -0.08 0.05 0.02 0.16 0.02 0.01 0.16
31 1 -0.31 0.02 -0.18 -0.02 0.02 -0.07 -0.07 0.01 -0.12
32 1 -0.18 -0.13 -0.09 0.19 -0.07 -0.02 0.18 -0.12 -0.05
33 1 0.00 -0.02 0.00 -0.02 0.02 0.05 -0.06 0.07 0.13
34 1 0.00 -0.02 0.00 -0.05 -0.09 0.01 -0.15 -0.28 0.02
35 1 -0.01 -0.02 -0.04 0.06 -0.05 -0.02 0.18 -0.14 -0.11
13 14 15
?A ?A ?A
Frequencies -- 192.4998 221.7345 225.0055
Red. masses -- 2.2541 1.4709 2.0331
Frc consts -- 0.0492 0.0426 0.0606
IR Inten -- 0.7284 0.4007 1.3228
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 0.02 0.02 -0.02 -0.01 0.00 0.04 -0.01 -0.02
2 6 -0.03 0.02 0.05 -0.02 0.00 0.00 0.04 -0.04 0.03
3 1 -0.05 0.03 0.06 -0.03 -0.02 0.00 0.03 -0.09 0.03
4 6 -0.07 0.02 -0.02 -0.02 -0.03 0.01 0.00 0.05 -0.09
5 1 -0.13 -0.13 -0.04 0.02 0.05 0.01 -0.10 -0.22 -0.14
6 1 0.03 0.01 0.07 -0.08 -0.04 -0.06 0.18 0.08 0.12
7 1 -0.14 0.11 -0.08 0.00 -0.09 0.06 -0.08 0.25 -0.25
8 6 -0.02 0.02 0.01 -0.02 -0.02 0.00 0.01 0.00 -0.02
9 1 0.00 0.04 -0.02 -0.03 -0.03 0.03 0.01 -0.02 -0.10
10 1 -0.04 0.06 0.01 -0.01 -0.04 0.00 -0.04 0.05 -0.02
11 6 -0.01 0.01 0.01 -0.03 -0.01 0.00 -0.02 0.05 0.04
12 1 -0.01 0.00 0.01 -0.05 0.02 0.01 0.03 0.02 0.04
13 1 0.00 0.01 0.01 -0.02 -0.04 0.02 -0.10 0.09 0.00
14 1 -0.03 -0.01 0.01 -0.01 -0.01 -0.04 -0.01 0.09 0.12
15 8 -0.01 0.04 0.06 -0.01 0.04 -0.01 0.04 0.03 -0.02
16 6 -0.07 0.01 0.03 0.02 0.01 0.01 0.00 -0.04 0.07
17 1 -0.09 0.05 0.07 0.04 -0.05 0.00 -0.03 0.01 0.07
18 1 -0.12 0.00 -0.01 0.05 0.05 0.01 -0.04 -0.07 0.04
19 6 0.00 -0.03 0.01 0.03 -0.03 0.00 0.00 -0.13 0.06
20 14 0.01 0.01 0.01 0.00 0.07 -0.02 0.04 0.05 -0.03
21 6 -0.06 -0.04 0.02 0.01 -0.09 -0.02 -0.07 -0.06 -0.01
22 6 0.16 0.08 -0.06 -0.01 0.02 0.08 -0.07 -0.02 0.06
23 6 0.11 -0.13 -0.12 0.05 0.02 -0.05 0.00 0.08 -0.04
24 1 -0.08 -0.03 0.09 0.00 -0.16 -0.05 -0.09 -0.07 0.08
25 1 -0.09 -0.07 -0.06 -0.01 -0.15 -0.13 -0.11 -0.14 -0.17
26 1 -0.12 -0.07 0.04 0.05 -0.15 0.13 -0.14 -0.13 0.08
27 1 0.20 0.28 -0.09 -0.01 0.02 0.10 -0.09 -0.14 0.04
28 1 0.16 0.11 -0.06 -0.01 -0.09 0.08 -0.13 -0.11 0.08
29 1 0.33 -0.05 -0.12 0.00 0.07 0.17 -0.15 0.09 0.18
30 1 0.09 -0.34 -0.24 0.04 -0.03 -0.03 0.00 0.13 -0.08
31 1 0.35 -0.05 -0.17 0.09 0.06 -0.09 -0.03 0.07 -0.04
32 1 0.00 -0.17 -0.09 0.06 -0.01 -0.05 -0.04 0.06 -0.04
33 1 0.03 -0.13 -0.06 -0.10 0.39 0.12 0.07 -0.40 0.01
34 1 0.09 0.02 0.05 -0.26 -0.42 0.05 0.16 0.03 0.09
35 1 -0.09 -0.02 0.01 0.49 -0.12 -0.18 -0.27 -0.10 0.05
16 17 18
?A ?A ?A
Frequencies -- 230.9896 241.1548 263.6057
Red. masses -- 2.5840 1.1597 2.0888
Frc consts -- 0.0812 0.0397 0.0855
IR Inten -- 0.3945 1.0424 4.5793
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.04 -0.06 0.00 0.02 -0.02 0.05 -0.02 -0.02
2 6 0.02 -0.01 -0.04 0.01 -0.02 0.01 0.02 0.02 0.02
3 1 -0.04 0.02 -0.03 0.00 -0.03 0.01 0.02 0.02 0.02
4 6 0.06 -0.06 -0.03 0.03 0.01 0.02 -0.02 -0.03 -0.09
5 1 0.10 0.05 -0.01 0.06 0.12 0.05 -0.02 -0.12 -0.15
6 1 -0.02 -0.06 -0.11 -0.04 0.00 -0.05 0.02 -0.03 -0.06
7 1 0.10 -0.13 0.03 0.08 -0.08 0.08 -0.10 0.03 -0.11
8 6 -0.01 -0.07 -0.03 -0.02 0.06 -0.06 0.04 -0.01 -0.02
9 1 -0.06 -0.11 0.01 0.04 0.10 -0.13 0.01 -0.04 -0.05
10 1 -0.01 -0.13 -0.06 -0.11 0.11 -0.08 -0.01 -0.01 -0.04
11 6 -0.06 0.02 0.05 0.00 -0.03 0.01 -0.01 0.07 0.08
12 1 -0.02 0.01 0.05 -0.14 0.43 0.20 0.00 0.16 0.13
13 1 -0.17 0.05 0.02 0.13 -0.43 0.40 -0.12 0.02 0.13
14 1 -0.03 0.08 0.13 0.05 -0.16 -0.48 0.03 0.11 0.07
15 8 0.07 -0.01 0.03 0.01 0.00 0.00 0.04 0.10 -0.02
16 6 0.02 0.00 -0.04 -0.01 -0.01 0.02 -0.11 0.03 0.05
17 1 0.03 -0.03 -0.05 -0.02 0.00 0.03 -0.16 0.12 0.15
18 1 0.05 0.00 -0.01 -0.03 -0.03 0.01 -0.22 -0.04 0.00
19 6 -0.01 0.08 -0.02 0.00 -0.03 0.01 0.01 -0.02 0.01
20 14 0.06 0.03 0.11 0.01 0.00 0.01 0.03 -0.08 0.00
21 6 -0.03 -0.03 0.13 0.00 0.00 0.01 -0.01 0.05 0.00
22 6 -0.09 0.08 -0.06 -0.01 0.00 -0.01 0.04 -0.07 -0.06
23 6 -0.06 -0.03 -0.12 -0.01 0.00 -0.01 -0.07 -0.01 0.04
24 1 -0.05 -0.04 0.22 -0.01 0.00 0.02 -0.01 0.14 0.08
25 1 -0.08 -0.07 0.03 -0.01 -0.01 0.00 0.00 0.11 0.10
26 1 -0.08 -0.06 0.17 -0.01 -0.01 0.01 -0.08 0.12 -0.15
27 1 -0.12 -0.08 -0.17 -0.01 -0.02 -0.02 0.05 -0.03 -0.07
28 1 -0.17 0.32 -0.05 -0.02 0.02 0.00 0.05 -0.01 -0.06
29 1 -0.19 0.07 -0.19 -0.02 0.01 -0.01 0.07 -0.11 -0.10
30 1 -0.05 0.06 -0.24 0.00 0.01 -0.03 -0.06 0.14 -0.03
31 1 -0.09 0.05 -0.31 -0.01 0.00 -0.02 -0.19 -0.08 0.12
32 1 -0.21 -0.29 -0.10 -0.02 -0.02 -0.01 -0.14 0.04 0.06
33 1 -0.02 0.14 -0.01 0.01 -0.08 0.00 -0.07 0.29 0.02
34 1 -0.05 0.10 -0.07 0.03 -0.01 0.02 -0.15 -0.33 0.12
35 1 0.03 0.09 0.03 -0.05 -0.03 0.01 0.38 -0.10 -0.14
19 20 21
?A ?A ?A
Frequencies -- 299.1905 304.9567 343.2093
Red. masses -- 3.1403 2.5447 2.8858
Frc consts -- 0.1656 0.1394 0.2003
IR Inten -- 10.9615 5.5979 13.4055
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.03 -0.03 -0.02 0.03 -0.08 0.07 -0.06
2 6 0.00 0.01 0.06 -0.01 -0.06 0.01 -0.03 0.10 -0.01
3 1 -0.05 0.15 0.07 -0.02 0.02 0.01 -0.14 0.00 0.02
4 6 -0.11 -0.13 -0.03 0.07 0.17 0.07 -0.04 -0.05 0.05
5 1 -0.03 -0.06 -0.09 0.00 0.10 0.12 -0.06 0.06 0.15
6 1 -0.17 -0.20 -0.22 0.12 0.25 0.27 -0.04 -0.12 -0.08
7 1 -0.23 -0.22 0.11 0.19 0.25 -0.07 -0.01 -0.16 0.15
8 6 0.03 0.03 0.00 -0.07 -0.01 0.03 -0.12 -0.01 0.01
9 1 0.03 0.03 -0.03 -0.04 0.00 -0.01 -0.16 0.00 0.22
10 1 -0.01 0.05 -0.01 -0.06 0.04 0.05 0.00 -0.20 -0.02
11 6 0.01 0.06 0.08 -0.03 -0.10 -0.11 -0.10 -0.10 -0.06
12 1 0.01 0.17 0.13 -0.06 -0.20 -0.17 -0.09 -0.20 -0.11
13 1 -0.05 -0.02 0.15 0.12 -0.04 -0.17 0.01 -0.04 -0.11
14 1 0.03 0.06 0.02 -0.06 -0.15 -0.12 -0.16 -0.15 -0.03
15 8 0.02 -0.12 0.19 0.05 -0.03 0.06 0.06 0.14 0.04
16 6 0.01 0.01 -0.07 -0.14 -0.03 0.00 0.13 0.09 0.02
17 1 0.02 -0.02 -0.09 -0.20 0.04 0.12 0.19 0.00 -0.09
18 1 0.04 0.03 -0.05 -0.24 -0.12 -0.04 0.22 0.20 0.04
19 6 -0.02 0.12 -0.06 -0.01 0.08 -0.02 0.01 -0.08 0.03
20 14 0.07 0.01 -0.08 0.09 -0.01 -0.02 0.09 -0.04 -0.01
21 6 -0.09 0.00 -0.07 -0.03 0.00 0.00 -0.01 0.01 0.01
22 6 0.00 -0.07 0.01 0.00 -0.05 -0.01 0.03 -0.07 -0.03
23 6 0.06 0.08 -0.01 0.02 0.05 -0.02 -0.01 0.03 0.00
24 1 -0.13 0.00 0.19 -0.06 0.01 0.17 -0.04 0.05 0.17
25 1 -0.22 -0.01 -0.20 -0.12 0.01 -0.07 -0.08 0.05 -0.01
26 1 -0.22 -0.01 -0.12 -0.12 0.00 -0.05 -0.11 0.04 -0.11
27 1 -0.01 -0.15 0.04 -0.02 -0.15 -0.04 0.03 -0.09 -0.04
28 1 0.00 -0.19 0.01 -0.04 -0.05 0.00 0.02 -0.07 -0.03
29 1 -0.07 0.04 0.13 -0.07 0.01 0.03 0.02 -0.06 -0.02
30 1 0.06 0.09 0.06 0.03 0.12 -0.05 0.01 0.21 -0.05
31 1 0.02 0.03 0.07 -0.03 0.01 0.03 -0.16 -0.03 0.05
32 1 0.14 0.17 -0.02 -0.01 0.07 -0.01 -0.07 0.04 0.01
33 1 -0.02 0.14 -0.08 -0.05 0.30 -0.11 0.04 -0.30 0.15
34 1 -0.02 0.20 -0.13 -0.06 -0.01 0.00 0.04 -0.07 0.05
35 1 -0.02 0.15 0.06 0.23 0.07 0.05 -0.21 -0.09 -0.12
22 23 24
?A ?A ?A
Frequencies -- 387.3289 426.6114 508.9636
Red. masses -- 2.6718 2.6980 2.6947
Frc consts -- 0.2362 0.2893 0.4113
IR Inten -- 2.7172 12.1010 6.1714
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.07 0.19 -0.07 0.17 -0.06 -0.11 0.00 -0.05
2 6 0.04 -0.04 0.00 0.02 -0.03 -0.09 -0.11 -0.11 0.05
3 1 0.19 0.00 -0.04 0.07 -0.11 -0.11 -0.16 -0.12 0.06
4 6 -0.17 -0.03 0.02 -0.11 -0.01 0.02 -0.05 0.05 0.05
5 1 -0.05 -0.15 -0.23 -0.19 -0.03 0.13 -0.12 0.13 0.22
6 1 -0.24 0.01 0.02 0.03 -0.17 -0.12 0.00 0.07 0.13
7 1 -0.37 0.10 -0.02 -0.19 -0.12 0.16 0.14 -0.01 0.03
8 6 -0.05 0.03 0.11 0.00 0.12 0.03 0.07 0.01 -0.07
9 1 0.06 0.05 -0.28 -0.07 0.16 0.48 0.03 0.03 0.22
10 1 -0.21 0.38 0.17 0.25 -0.25 0.01 0.23 -0.16 -0.06
11 6 -0.02 0.00 -0.04 0.07 0.02 0.04 0.08 0.05 0.05
12 1 -0.16 0.02 -0.08 0.16 -0.06 0.04 0.21 0.11 0.13
13 1 0.13 -0.02 -0.02 0.12 0.05 0.02 -0.10 0.02 0.07
14 1 0.02 -0.02 -0.18 -0.04 -0.05 0.10 0.08 0.09 0.15
15 8 0.03 0.07 -0.15 -0.02 -0.13 -0.13 0.01 0.16 0.00
16 6 0.05 -0.06 -0.06 -0.06 -0.04 0.04 0.00 -0.20 -0.05
17 1 0.09 -0.13 -0.13 -0.15 0.12 0.15 0.11 -0.43 -0.16
18 1 0.13 0.01 -0.02 -0.20 -0.19 0.02 0.19 0.00 -0.02
19 6 0.01 0.04 -0.04 -0.01 -0.02 0.03 0.01 0.01 -0.03
20 14 0.05 -0.01 0.02 0.07 0.00 0.02 0.01 -0.01 0.00
21 6 0.02 0.00 0.05 0.02 0.00 0.06 0.00 0.00 0.00
22 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01
23 6 0.00 0.01 -0.01 0.03 0.03 -0.02 0.00 0.00 0.00
24 1 0.02 0.01 0.03 0.02 -0.01 0.05 0.00 0.01 0.03
25 1 0.04 0.00 0.06 0.02 -0.02 0.03 -0.01 0.02 0.02
26 1 0.02 0.00 0.05 0.02 -0.01 0.08 -0.02 0.01 -0.04
27 1 -0.01 -0.08 -0.07 -0.02 -0.13 -0.08 0.01 0.03 0.01
28 1 -0.05 0.06 0.00 -0.08 0.06 0.02 0.03 -0.04 -0.02
29 1 -0.04 0.00 -0.03 -0.07 0.03 -0.01 0.03 -0.04 -0.01
30 1 0.01 0.11 -0.08 0.03 0.05 -0.07 0.01 0.07 -0.02
31 1 -0.06 0.01 -0.03 0.02 0.03 -0.04 -0.05 -0.01 0.01
32 1 -0.08 -0.04 0.01 -0.03 -0.02 -0.01 -0.02 0.00 0.01
33 1 0.00 0.07 -0.05 -0.01 0.02 0.01 0.00 0.12 -0.12
34 1 0.00 0.11 -0.11 -0.02 -0.09 0.07 0.01 0.17 -0.16
35 1 0.01 0.06 0.08 0.06 -0.04 -0.01 0.05 0.07 0.26
25 26 27
?A ?A ?A
Frequencies -- 549.6809 612.9258 665.1761
Red. masses -- 2.6581 3.3802 1.9479
Frc consts -- 0.4732 0.7482 0.5078
IR Inten -- 9.7154 2.4909 24.7882
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.10 0.08 0.01 0.05 -0.01 0.02 0.00 0.10 -0.08
2 6 0.15 -0.04 0.12 0.02 0.00 0.10 0.00 0.05 -0.07
3 1 0.21 0.03 0.09 0.10 0.03 0.08 -0.11 -0.03 -0.03
4 6 0.05 -0.03 -0.07 0.06 -0.02 -0.04 0.03 0.00 -0.05
5 1 0.04 -0.15 -0.15 0.10 -0.07 -0.13 -0.12 0.03 0.19
6 1 0.12 -0.14 -0.20 0.03 0.00 -0.04 0.23 -0.22 -0.25
7 1 -0.16 -0.05 0.03 0.00 0.02 -0.05 0.01 -0.17 0.13
8 6 -0.10 0.12 0.01 -0.03 0.04 -0.03 0.00 -0.05 0.15
9 1 -0.26 0.03 0.37 -0.13 -0.02 0.15 0.24 0.10 -0.24
10 1 0.12 -0.27 -0.03 0.10 -0.14 -0.04 -0.33 0.23 0.10
11 6 -0.07 -0.06 -0.01 -0.03 -0.02 -0.01 0.00 0.01 0.01
12 1 0.02 -0.17 -0.04 0.05 -0.05 0.01 -0.28 -0.04 -0.13
13 1 0.16 -0.06 -0.02 0.04 -0.04 0.01 0.10 0.11 -0.09
14 1 -0.25 -0.24 -0.05 -0.12 -0.11 0.00 0.18 0.13 -0.10
15 8 0.09 0.06 0.03 -0.07 0.01 -0.01 0.04 0.03 0.04
16 6 -0.01 -0.11 -0.03 -0.01 0.00 -0.01 0.01 -0.13 -0.01
17 1 -0.03 -0.05 -0.05 0.02 -0.05 -0.07 -0.07 0.01 0.08
18 1 -0.02 -0.12 -0.03 0.04 0.06 0.00 -0.09 -0.21 -0.05
19 6 -0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.02 0.02
20 14 -0.05 0.01 -0.01 -0.09 0.01 -0.02 -0.04 0.01 -0.01
21 6 -0.03 0.00 -0.08 0.02 0.00 0.25 0.01 0.00 0.04
22 6 -0.03 0.07 0.03 0.03 -0.19 -0.10 -0.01 -0.03 -0.02
23 6 -0.04 -0.06 0.04 0.09 0.18 -0.11 0.00 0.02 -0.02
24 1 -0.02 0.01 -0.14 0.05 0.00 0.12 0.01 0.00 0.05
25 1 0.01 -0.01 -0.05 0.10 -0.01 0.32 0.00 0.01 0.05
26 1 0.01 0.00 -0.05 0.10 -0.01 0.32 0.00 0.00 0.03
27 1 -0.02 0.12 0.06 0.05 -0.10 -0.04 0.00 0.07 0.04
28 1 0.00 0.05 0.03 0.10 -0.26 -0.12 0.06 -0.09 -0.04
29 1 0.01 0.05 0.03 0.10 -0.23 -0.11 0.05 -0.06 -0.01
30 1 -0.05 -0.09 0.05 0.08 0.10 -0.05 0.00 -0.01 0.02
31 1 -0.03 -0.06 0.03 0.15 0.20 -0.12 0.03 0.02 0.00
32 1 -0.03 -0.06 0.03 0.17 0.23 -0.13 0.04 0.05 -0.03
33 1 -0.02 0.14 -0.10 0.00 0.04 -0.06 -0.02 0.07 0.03
34 1 -0.02 0.10 -0.12 0.02 0.03 -0.02 -0.05 0.05 -0.09
35 1 0.08 0.05 0.16 0.02 0.02 0.04 0.03 0.00 0.16
28 29 30
?A ?A ?A
Frequencies -- 694.1987 699.3543 702.0891
Red. masses -- 2.0329 1.1810 2.0260
Frc consts -- 0.5772 0.3403 0.5884
IR Inten -- 3.2176 0.0983 3.2693
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01
2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02
3 1 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.02
4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00
5 1 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.03 0.01 0.04
6 1 0.03 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.02 -0.02
7 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.02 0.02
8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01
9 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 -0.02
10 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01
13 1 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01
14 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.00
15 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01
16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01
18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 14 -0.02 -0.05 0.09 0.00 0.01 -0.01 0.00 0.09 0.05
21 6 -0.10 -0.01 -0.14 0.01 0.08 0.01 -0.05 0.05 -0.07
22 6 -0.01 -0.03 0.05 0.00 -0.03 0.05 0.12 -0.16 -0.07
23 6 0.13 0.11 -0.05 -0.01 -0.05 -0.05 -0.08 -0.02 0.08
24 1 -0.02 0.02 -0.57 -0.02 -0.16 0.01 -0.02 -0.08 -0.34
25 1 0.14 -0.03 0.06 -0.06 -0.13 -0.37 0.04 -0.08 -0.18
26 1 0.13 0.02 -0.09 0.04 -0.13 0.41 0.11 -0.05 0.20
27 1 0.01 0.05 -0.10 0.02 0.04 -0.13 0.05 -0.56 -0.28
28 1 -0.04 0.29 0.05 -0.04 0.35 0.05 -0.12 -0.08 -0.02
29 1 0.06 -0.22 -0.21 0.06 -0.25 -0.26 -0.12 -0.01 -0.05
30 1 0.17 0.44 -0.29 -0.01 0.05 0.15 -0.11 -0.33 0.08
31 1 -0.07 0.10 -0.11 -0.15 -0.25 0.30 0.18 0.15 -0.16
32 1 -0.13 0.00 0.01 0.14 0.34 -0.06 -0.02 -0.25 0.05
33 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01
34 1 0.00 0.00 0.00 0.00 0.00 -0.01 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
31 32 33
?A ?A ?A
Frequencies -- 734.2174 742.9197 774.8809
Red. masses -- 2.1572 2.3394 1.6254
Frc consts -- 0.6852 0.7608 0.5750
IR Inten -- 54.9224 18.3232 17.8502
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.07 -0.04 -0.02 0.01 0.00 0.00 -0.01 0.00
2 6 0.03 -0.12 0.18 0.13 -0.04 0.03 -0.03 0.03 0.01
3 1 0.13 -0.07 0.14 0.19 -0.02 0.01 -0.04 0.00 0.02
4 6 -0.01 0.05 -0.05 -0.15 0.07 0.09 0.03 -0.01 -0.01
5 1 -0.24 0.08 0.31 -0.23 0.12 0.25 0.05 -0.01 -0.04
6 1 0.29 -0.21 -0.20 -0.06 0.03 0.11 0.00 0.01 0.00
7 1 0.05 -0.19 0.16 -0.08 0.00 0.13 0.04 0.01 -0.04
8 6 0.03 -0.08 0.02 0.06 -0.09 -0.10 -0.01 0.01 0.01
9 1 0.13 0.00 -0.10 0.04 -0.09 -0.08 0.00 0.02 0.01
10 1 -0.19 0.00 -0.05 0.01 -0.06 -0.11 0.01 0.01 0.02
11 6 -0.02 -0.02 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00
12 1 -0.16 -0.02 -0.05 0.03 0.08 0.06 0.00 -0.01 -0.01
13 1 -0.06 0.03 -0.05 -0.27 -0.07 0.01 0.03 0.01 0.00
14 1 0.11 0.09 -0.03 0.04 0.07 0.07 -0.01 -0.01 -0.01
15 8 -0.06 -0.01 -0.06 0.13 0.00 0.02 -0.04 -0.02 0.02
16 6 -0.05 0.11 0.02 0.07 0.03 -0.01 0.00 -0.02 0.00
17 1 0.09 -0.13 -0.23 -0.09 0.32 0.26 -0.01 0.00 0.02
18 1 0.18 0.26 0.12 -0.25 -0.21 -0.16 -0.01 0.01 -0.03
19 6 -0.02 0.03 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00
20 14 0.03 -0.02 -0.02 -0.05 0.00 -0.03 0.03 0.04 -0.07
21 6 0.00 0.00 0.02 -0.04 0.00 0.05 -0.06 0.03 0.07
22 6 0.01 0.05 0.02 -0.02 0.01 -0.01 0.00 0.02 -0.04
23 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.06 -0.11 0.06
24 1 0.01 0.00 0.00 0.00 0.01 -0.19 0.01 -0.03 -0.33
25 1 0.03 0.00 0.05 0.11 -0.01 0.18 0.17 -0.06 0.17
26 1 0.02 0.00 0.03 0.11 0.00 0.13 0.20 -0.03 0.32
27 1 -0.01 -0.07 -0.03 -0.01 0.06 0.04 0.00 -0.01 0.05
28 1 -0.07 0.08 0.05 0.03 -0.07 -0.02 0.04 -0.18 -0.04
29 1 -0.08 0.12 0.05 0.02 0.00 0.02 -0.02 0.12 0.11
30 1 0.00 0.01 0.01 0.00 0.01 -0.01 0.11 0.37 -0.22
31 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 -0.35 -0.24 0.13
32 1 0.00 0.01 0.00 0.01 0.03 -0.01 -0.32 -0.18 0.15
33 1 0.03 -0.01 -0.23 -0.04 -0.01 0.22 0.00 0.01 0.02
34 1 0.12 -0.01 0.13 -0.15 0.01 -0.18 -0.02 0.01 -0.04
35 1 0.03 0.01 -0.12 -0.09 0.02 -0.06 -0.01 0.00 0.03
34 35 36
?A ?A ?A
Frequencies -- 788.0393 797.7296 824.9157
Red. masses -- 1.5666 1.8691 2.4458
Frc consts -- 0.5732 0.7008 0.9806
IR Inten -- 23.8688 4.4453 3.5433
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.04 0.06 0.03
2 6 -0.02 0.04 -0.02 0.00 -0.06 -0.13 0.08 0.22 -0.01
3 1 -0.05 0.04 -0.01 0.00 0.03 -0.13 0.19 0.32 -0.04
4 6 0.01 -0.01 0.00 -0.04 0.01 0.03 -0.04 0.04 0.06
5 1 0.05 -0.01 -0.05 -0.02 0.00 -0.01 -0.03 0.00 0.01
6 1 -0.04 0.03 0.02 -0.03 0.00 0.02 -0.05 0.01 0.01
7 1 0.02 0.02 -0.04 -0.07 0.02 0.03 -0.14 0.05 0.09
8 6 -0.01 0.01 0.00 -0.02 0.02 0.02 0.08 -0.07 -0.10
9 1 -0.01 0.01 0.01 -0.04 -0.01 0.02 0.05 -0.08 -0.09
10 1 0.01 0.02 0.02 -0.02 0.02 0.02 0.04 -0.05 -0.10
11 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.08 -0.06 -0.04
12 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.05 0.04
13 1 0.02 0.00 0.00 0.07 0.02 0.01 -0.31 -0.10 -0.01
14 1 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.05
15 8 0.00 0.02 0.03 0.15 -0.01 0.05 -0.06 -0.03 -0.02
16 6 0.00 -0.03 0.00 -0.08 0.05 0.02 -0.06 -0.12 -0.02
17 1 -0.01 -0.01 0.02 0.10 -0.23 -0.33 -0.01 -0.07 -0.35
18 1 -0.02 -0.02 -0.02 0.29 0.11 0.33 0.19 -0.03 0.17
19 6 0.00 -0.01 0.01 -0.03 0.01 0.03 -0.01 -0.04 0.08
20 14 0.00 -0.06 -0.04 -0.03 0.00 -0.02 0.01 0.00 0.00
21 6 -0.06 -0.03 0.05 -0.05 0.01 0.03 0.02 0.01 -0.01
22 6 0.09 0.09 0.06 -0.03 0.00 -0.02 0.01 0.00 0.01
23 6 -0.03 0.02 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.02
24 1 0.01 0.04 -0.25 0.00 -0.01 -0.22 0.00 -0.01 0.09
25 1 0.16 0.01 0.33 0.10 -0.02 0.12 -0.05 0.00 -0.09
26 1 0.12 0.04 0.02 0.11 0.00 0.13 -0.04 -0.01 0.00
27 1 0.01 -0.41 -0.22 -0.01 0.12 0.08 0.00 -0.04 -0.03
28 1 -0.27 0.29 0.15 0.07 -0.10 -0.04 -0.03 0.03 0.02
29 1 -0.27 0.32 0.11 0.05 -0.03 0.02 -0.02 0.02 0.00
30 1 -0.05 -0.14 0.13 -0.02 -0.03 0.04 0.02 0.05 -0.05
31 1 0.07 -0.01 0.06 0.02 -0.01 0.02 -0.02 0.01 -0.03
32 1 0.20 0.21 -0.10 0.05 0.05 -0.03 -0.06 -0.07 0.03
33 1 0.00 0.01 0.02 0.07 -0.07 -0.32 0.03 0.10 -0.31
34 1 -0.01 0.01 -0.02 0.25 -0.11 0.38 0.18 0.03 0.20
35 1 0.01 0.00 0.05 0.12 -0.04 -0.15 0.22 -0.02 0.29
37 38 39
?A ?A ?A
Frequencies -- 886.5434 888.1075 889.3374
Red. masses -- 1.7239 1.7720 1.7147
Frc consts -- 0.7983 0.8235 0.7991
IR Inten -- 155.0243 227.8235 101.4755
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01
2 6 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 0.00 0.00
3 1 0.01 -0.06 -0.01 -0.01 0.03 0.02 0.01 -0.01 0.00
4 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00
5 1 -0.01 0.00 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00
6 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02
7 1 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.03 0.00 0.02
8 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01
9 1 -0.01 -0.01 -0.01 0.05 0.04 0.01 0.00 -0.01 -0.01
10 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01
11 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00
12 1 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00
13 1 0.02 0.00 0.00 -0.06 -0.01 -0.01 -0.02 -0.01 0.00
14 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00
15 8 0.03 -0.01 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 -0.02
16 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00
17 1 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.02 -0.02
18 1 0.04 0.00 0.05 0.00 0.02 -0.03 0.01 -0.01 0.01
19 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00
20 14 -0.05 0.10 -0.04 0.11 0.05 0.00 -0.02 0.04 0.10
21 6 0.04 -0.11 0.01 -0.09 -0.06 0.01 0.00 -0.04 -0.04
22 6 0.04 -0.07 0.08 -0.08 -0.05 0.01 0.04 0.01 -0.09
23 6 0.03 -0.05 0.02 -0.09 -0.01 -0.03 0.02 -0.07 -0.11
24 1 0.04 0.16 0.25 0.01 0.11 -0.34 0.00 0.06 -0.03
25 1 -0.03 0.14 0.33 0.18 0.03 0.40 -0.02 0.04 0.06
26 1 -0.12 0.10 -0.45 0.13 0.09 -0.16 -0.06 0.05 -0.25
27 1 0.04 -0.17 -0.26 -0.01 0.34 0.10 0.00 -0.19 0.06
28 1 -0.11 0.38 0.10 0.16 0.03 -0.05 0.03 -0.39 -0.08
29 1 -0.01 -0.24 -0.27 0.20 -0.30 -0.15 -0.06 0.23 0.21
30 1 0.04 0.14 -0.06 -0.13 -0.30 0.24 0.04 0.18 0.13
31 1 -0.18 -0.13 0.08 0.11 -0.03 0.09 -0.22 -0.33 0.36
32 1 -0.14 -0.05 0.06 0.20 0.13 -0.09 0.15 0.45 -0.11
33 1 0.01 -0.01 -0.06 0.00 0.02 0.01 0.00 0.00 -0.02
34 1 0.02 -0.01 0.04 -0.01 0.01 -0.03 0.01 0.00 0.01
35 1 0.01 0.00 -0.04 0.00 0.01 0.05 0.01 0.00 0.00
40 41 42
?A ?A ?A
Frequencies -- 915.1215 948.1063 969.6942
Red. masses -- 1.3076 1.7273 1.7172
Frc consts -- 0.6452 0.9148 0.9513
IR Inten -- 14.3616 52.7904 17.9915
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.04 -0.06 -0.06 -0.10 -0.05 0.00 0.03 0.02
2 6 0.04 0.01 0.04 0.08 0.11 0.05 -0.01 0.03 -0.02
3 1 -0.04 -0.26 0.07 0.08 -0.21 0.06 -0.17 -0.42 0.04
4 6 0.01 -0.07 0.06 -0.06 -0.05 -0.08 0.05 0.03 0.02
5 1 0.23 -0.04 -0.25 -0.17 0.25 0.30 0.06 -0.13 -0.11
6 1 -0.29 0.19 0.21 0.00 0.11 0.25 0.06 -0.11 -0.20
7 1 -0.02 0.18 -0.17 0.48 -0.13 -0.24 -0.22 0.04 0.12
8 6 0.00 0.01 0.00 -0.05 0.02 0.06 0.04 -0.01 0.01
9 1 0.27 0.31 0.13 -0.03 0.00 -0.07 -0.02 -0.08 -0.06
10 1 -0.20 -0.16 -0.16 0.19 0.11 0.18 0.23 0.23 0.19
11 6 0.00 -0.04 0.03 0.01 0.04 0.00 -0.04 -0.02 -0.06
12 1 -0.29 -0.01 -0.08 0.13 0.00 0.03 0.20 0.10 0.11
13 1 -0.08 0.11 -0.12 0.14 -0.01 0.05 -0.25 -0.15 0.07
14 1 0.26 0.19 -0.03 -0.10 -0.08 0.01 -0.14 -0.05 0.11
15 8 0.02 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.01 0.01
16 6 0.01 -0.01 0.04 0.02 -0.03 0.04 0.04 -0.06 0.14
17 1 -0.01 0.08 -0.04 -0.04 0.23 -0.13 0.02 0.01 0.12
18 1 0.03 0.00 0.06 0.05 -0.04 0.09 0.07 -0.14 0.23
19 6 -0.03 0.01 -0.05 -0.04 0.00 -0.04 -0.05 0.05 -0.14
20 14 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00
21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00
22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
24 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02
25 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01
26 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.02
27 1 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 0.00
28 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00
29 1 -0.01 0.02 0.01 0.01 0.00 0.01 0.00 0.01 0.01
30 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00
31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01
32 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00
33 1 -0.01 0.03 -0.16 -0.01 0.06 -0.25 -0.02 -0.03 -0.21
34 1 0.02 0.01 -0.01 0.07 0.02 0.04 -0.01 -0.05 -0.03
35 1 0.03 0.01 -0.03 0.09 0.00 0.02 -0.04 0.01 -0.30
43 44 45
?A ?A ?A
Frequencies -- 1003.1029 1015.9254 1070.4510
Red. masses -- 1.4996 1.2889 2.2509
Frc consts -- 0.8890 0.7838 1.5196
IR Inten -- 4.4608 20.5112 27.2892
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.03 -0.03 0.01 -0.03 0.02 0.10 0.06 -0.03
2 6 0.02 0.03 0.00 0.02 0.01 0.00 -0.04 -0.03 -0.03
3 1 -0.06 -0.09 0.04 0.17 0.40 -0.05 -0.10 -0.02 -0.01
4 6 -0.03 0.02 0.06 -0.02 0.00 -0.03 -0.07 -0.05 0.01
5 1 0.01 -0.01 -0.02 -0.07 0.07 0.09 0.02 0.21 0.08
6 1 -0.09 0.03 0.02 0.03 0.03 0.07 -0.09 0.12 0.27
7 1 -0.13 0.07 0.06 0.13 -0.06 -0.03 0.16 0.02 -0.16
8 6 -0.03 -0.08 -0.05 0.00 0.03 -0.02 0.21 0.05 0.02
9 1 -0.34 -0.39 -0.20 0.07 0.11 0.07 0.16 -0.04 -0.11
10 1 -0.31 -0.20 -0.22 -0.05 -0.12 -0.10 0.20 0.07 0.01
11 6 0.07 0.09 0.06 0.00 -0.02 0.02 -0.18 0.01 0.03
12 1 0.02 -0.18 -0.11 -0.14 -0.03 -0.04 -0.19 -0.25 -0.11
13 1 0.52 0.13 0.02 0.02 0.06 -0.05 0.25 0.02 0.02
14 1 -0.08 -0.14 -0.17 0.09 0.05 -0.03 -0.38 -0.26 -0.17
15 8 -0.04 0.01 0.01 -0.04 0.02 0.01 0.02 -0.01 -0.01
16 6 0.02 -0.03 0.05 0.01 -0.08 0.01 -0.05 0.01 0.04
17 1 0.01 0.02 0.03 0.02 -0.20 0.20 0.05 -0.28 0.11
18 1 0.02 -0.07 0.08 0.05 -0.30 0.21 0.03 0.18 -0.02
19 6 -0.02 0.00 -0.05 0.01 0.10 -0.03 0.02 -0.01 -0.03
20 14 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01
25 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
26 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00
27 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00
28 1 0.01 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 0.01 0.00 0.00 0.00 0.00
30 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00
31 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00
32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 1 -0.01 0.02 -0.10 0.05 -0.23 0.13 -0.01 0.01 0.12
34 1 0.00 0.01 -0.04 -0.02 -0.20 0.18 -0.08 0.03 -0.16
35 1 0.01 0.01 -0.03 -0.14 0.00 -0.51 -0.08 0.01 0.03
46 47 48
?A ?A ?A
Frequencies -- 1092.6013 1111.4495 1150.7406
Red. masses -- 2.0218 1.9346 2.2212
Frc consts -- 1.4221 1.4080 1.7330
IR Inten -- 45.4433 37.3867 229.5173
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 -0.09 0.07 0.03 -0.09 0.08 -0.10 -0.08 0.01
2 6 -0.03 0.11 -0.03 -0.03 -0.06 -0.08 -0.06 0.11 0.11
3 1 0.11 0.03 -0.06 -0.09 -0.15 -0.05 -0.13 -0.37 0.13
4 6 -0.01 0.06 -0.04 -0.02 0.06 -0.03 0.05 0.07 0.02
5 1 -0.14 -0.02 0.11 -0.13 -0.02 0.09 -0.04 -0.21 -0.06
6 1 0.16 -0.08 -0.10 0.16 -0.06 -0.06 0.04 -0.10 -0.26
7 1 0.00 -0.11 0.12 0.00 -0.13 0.14 -0.14 0.01 0.15
8 6 -0.05 0.04 -0.06 0.06 0.08 -0.07 0.05 0.00 -0.06
9 1 -0.02 0.09 0.11 0.04 0.08 0.11 0.11 0.07 0.03
10 1 -0.02 -0.14 -0.11 0.13 -0.08 -0.10 0.20 0.04 0.02
11 6 0.04 -0.04 0.04 -0.05 -0.04 0.08 -0.05 0.03 0.08
12 1 -0.19 0.00 -0.04 -0.37 -0.15 -0.11 -0.19 -0.20 -0.11
13 1 -0.04 0.09 -0.08 0.10 0.14 -0.09 0.26 0.12 -0.01
14 1 0.24 0.14 -0.02 0.12 0.04 -0.13 -0.06 -0.08 -0.17
15 8 0.06 -0.05 -0.02 -0.06 0.04 0.04 0.10 -0.05 -0.06
16 6 -0.06 0.01 0.15 0.11 0.04 0.00 -0.02 -0.06 -0.08
17 1 0.08 -0.34 0.14 -0.02 0.39 -0.05 -0.07 0.08 -0.13
18 1 0.10 0.41 0.02 -0.07 -0.30 0.07 -0.03 0.10 -0.21
19 6 0.03 -0.05 -0.10 -0.07 -0.04 0.00 0.02 0.08 0.06
20 14 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
24 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01
25 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01
26 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01
27 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01
28 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01
29 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00
30 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01
31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00
32 1 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 0.01 -0.01
33 1 -0.06 0.12 0.11 -0.03 0.11 -0.35 0.06 -0.16 0.15
34 1 -0.16 0.12 -0.42 0.14 0.09 0.09 0.01 -0.16 0.24
35 1 -0.11 0.03 0.18 0.20 -0.03 0.17 -0.06 0.01 -0.25
49 50 51
?A ?A ?A
Frequencies -- 1181.3159 1223.3982 1236.7220
Red. masses -- 1.7845 1.4592 1.7958
Frc consts -- 1.4672 1.2868 1.6183
IR Inten -- 93.8462 48.2702 11.7297
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.13 0.02 0.01 -0.03 -0.08 -0.01 0.17 -0.07 -0.05
2 6 -0.09 -0.01 0.06 0.07 -0.01 -0.06 -0.07 0.04 0.05
3 1 0.16 0.70 -0.03 0.28 -0.19 -0.11 -0.52 0.12 0.17
4 6 0.06 -0.01 -0.01 0.01 0.04 0.01 -0.05 0.04 0.03
5 1 0.06 -0.11 -0.09 -0.05 -0.11 -0.01 -0.03 0.08 0.05
6 1 -0.03 -0.02 -0.10 0.00 -0.02 -0.08 0.07 0.02 0.11
7 1 0.04 0.02 -0.04 -0.09 -0.02 0.11 -0.21 -0.03 0.17
8 6 0.04 -0.05 0.00 0.00 -0.05 0.02 -0.06 0.02 0.06
9 1 0.15 0.10 0.12 0.47 0.42 0.16 0.30 0.27 -0.17
10 1 -0.12 0.04 -0.03 -0.18 -0.21 -0.13 0.02 -0.39 -0.08
11 6 -0.03 0.05 -0.01 -0.03 0.08 -0.03 0.00 0.02 -0.05
12 1 0.11 -0.07 -0.02 0.25 -0.05 0.01 0.18 0.10 0.06
13 1 0.12 -0.02 0.07 0.15 -0.06 0.11 -0.02 -0.07 0.04
14 1 -0.20 -0.12 -0.05 -0.28 -0.15 -0.02 -0.07 0.00 0.10
15 8 0.08 -0.03 -0.05 -0.06 0.03 0.05 0.03 -0.03 -0.05
16 6 0.08 0.03 0.06 -0.03 0.01 0.01 0.04 0.00 -0.02
17 1 0.03 0.09 0.20 -0.01 0.05 -0.15 0.03 -0.07 0.18
18 1 -0.02 -0.16 0.11 0.05 0.04 0.07 -0.06 -0.08 -0.06
19 6 -0.06 -0.04 -0.04 0.04 -0.01 -0.01 -0.04 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02
25 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00
26 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00
27 1 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00
28 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00
29 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00
30 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00
31 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01
32 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00
33 1 -0.05 0.11 -0.26 0.01 0.01 0.11 -0.01 -0.01 -0.12
34 1 0.07 0.10 -0.04 -0.06 0.01 -0.11 0.08 0.00 0.12
35 1 0.11 -0.02 0.14 -0.05 0.01 0.02 0.08 -0.01 0.01
52 53 54
?A ?A ?A
Frequencies -- 1258.6479 1297.3666 1324.3550
Red. masses -- 1.5181 1.1814 1.2491
Frc consts -- 1.4169 1.1716 1.2908
IR Inten -- 47.7602 20.9523 34.3004
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.06 -0.15 0.00 0.00 0.04 0.00 -0.01 0.00
2 6 0.05 -0.04 0.01 -0.02 0.00 0.03 0.02 0.00 -0.01
3 1 0.02 0.35 0.00 -0.39 0.06 0.13 -0.07 0.03 0.02
4 6 0.01 0.02 0.06 0.00 0.00 -0.02 0.00 0.00 0.00
5 1 0.01 -0.07 -0.01 0.01 0.01 -0.02 -0.02 -0.01 0.01
6 1 -0.11 0.02 -0.07 0.04 0.02 0.06 -0.02 0.01 0.00
7 1 -0.29 0.11 0.11 0.05 -0.06 0.02 0.00 0.00 0.00
8 6 -0.06 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01
9 1 0.07 0.05 -0.21 -0.06 -0.03 0.14 -0.01 0.01 0.11
10 1 0.57 0.19 0.32 -0.18 0.03 -0.07 -0.05 0.09 0.02
11 6 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00
12 1 -0.13 -0.06 -0.02 0.02 0.01 0.00 0.01 -0.01 0.00
13 1 0.12 0.10 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.00
14 1 0.11 0.05 -0.07 -0.02 -0.01 0.02 0.00 0.00 -0.01
15 8 -0.03 0.01 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00
16 6 -0.03 0.02 0.02 -0.05 0.02 -0.01 0.00 -0.01 0.00
17 1 0.00 0.04 -0.11 -0.06 0.26 -0.39 0.01 -0.03 0.05
18 1 0.07 -0.10 0.21 0.13 -0.37 0.46 -0.01 0.07 -0.07
19 6 0.03 -0.02 -0.02 0.08 -0.01 -0.02 -0.01 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.11
22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.04
23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01
24 1 0.01 0.00 -0.01 0.01 -0.01 -0.05 0.10 -0.02 -0.46
25 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.21 -0.14 -0.37
26 1 -0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.16 0.18 -0.37
27 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.27 -0.17
28 1 0.01 0.00 0.00 0.00 0.00 0.00 0.12 -0.29 -0.01
29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.14 -0.18 -0.21
30 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.06 -0.05
31 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.03 -0.05
32 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 0.05 0.00
33 1 -0.01 0.05 0.08 0.01 0.03 0.26 0.00 0.00 -0.03
34 1 -0.05 0.05 -0.16 -0.10 -0.01 -0.20 0.01 0.00 0.02
35 1 -0.05 0.00 0.04 -0.12 0.03 0.05 0.01 0.00 -0.01
55 56 57
?A ?A ?A
Frequencies -- 1324.8923 1331.2046 1333.9855
Red. masses -- 1.2527 1.1719 1.2092
Frc consts -- 1.2955 1.2236 1.2678
IR Inten -- 45.5426 32.4680 20.2772
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.04 -0.03 -0.03 -0.02 0.01 0.01
2 6 -0.01 0.00 0.00 0.06 0.00 -0.01 -0.02 -0.01 0.00
3 1 0.00 0.02 0.00 -0.29 0.08 0.09 0.10 0.01 -0.03
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.01 0.01 -0.01 -0.07 0.00 0.09 0.03 0.00 -0.04
6 1 0.01 -0.01 0.00 -0.08 0.06 0.04 0.03 -0.03 -0.03
7 1 0.01 0.00 0.00 -0.07 -0.01 0.05 0.04 0.00 -0.02
8 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.02 0.02
9 1 0.00 -0.01 -0.04 -0.06 0.08 0.55 0.03 -0.03 -0.26
10 1 0.01 -0.04 -0.01 -0.21 0.49 0.10 0.09 -0.23 -0.05
11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00
12 1 0.00 0.00 0.00 0.04 -0.03 0.00 -0.02 0.01 0.00
13 1 -0.01 0.00 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00
14 1 0.00 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.01 0.02
15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01
17 1 -0.01 0.03 -0.02 0.02 -0.12 0.13 -0.02 0.09 -0.07
18 1 0.01 0.01 0.00 -0.01 0.09 -0.09 0.01 0.04 -0.01
19 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.00
20 14 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 -0.01 0.01 -0.03 0.00 0.00 0.01 0.02 0.00 0.07
22 6 -0.02 0.07 0.03 0.01 -0.04 -0.02 0.02 -0.07 -0.03
23 6 0.05 0.09 -0.05 0.02 0.03 -0.02 0.03 0.05 -0.03
24 1 -0.03 -0.01 0.13 0.01 -0.01 -0.03 0.07 -0.01 -0.31
25 1 0.07 0.03 0.10 -0.02 0.00 -0.02 -0.15 -0.09 -0.26
26 1 0.04 -0.05 0.11 -0.02 0.00 -0.02 -0.11 0.12 -0.26
27 1 -0.06 -0.27 -0.14 0.03 0.16 0.10 0.06 0.28 0.16
28 1 0.11 -0.28 -0.01 -0.08 0.16 0.01 -0.12 0.29 0.01
29 1 0.14 -0.17 -0.19 -0.09 0.10 0.11 -0.15 0.18 0.20
30 1 -0.03 -0.41 0.25 -0.01 -0.14 0.09 -0.02 -0.24 0.14
31 1 -0.28 -0.18 0.31 -0.10 -0.07 0.11 -0.16 -0.11 0.17
32 1 -0.30 -0.36 0.03 -0.11 -0.12 0.01 -0.18 -0.20 0.02
33 1 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 -0.02 0.00
34 1 -0.01 0.00 -0.01 0.03 0.02 0.04 -0.02 -0.01 -0.01
35 1 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 -0.01
58 59 60
?A ?A ?A
Frequencies -- 1354.9159 1360.7830 1409.2374
Red. masses -- 1.2255 1.2452 1.5850
Frc consts -- 1.3255 1.3585 1.8546
IR Inten -- 40.1886 21.0809 26.1538
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 -0.01 0.05
2 6 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.17 -0.01 -0.03
3 1 -0.14 0.25 0.02 0.17 -0.24 -0.02 -0.58 0.13 0.17
4 6 -0.07 0.01 0.03 -0.06 0.00 0.02 0.00 0.02 0.01
5 1 0.31 0.21 -0.32 0.31 0.22 -0.31 0.01 -0.19 -0.16
6 1 0.44 -0.23 0.06 0.43 -0.21 0.08 0.00 -0.08 -0.16
7 1 0.12 -0.01 -0.03 0.10 -0.01 -0.03 0.28 -0.05 -0.05
8 6 -0.01 -0.02 -0.02 -0.03 -0.04 -0.03 0.02 0.02 0.01
9 1 0.04 0.05 0.06 0.06 0.07 0.07 0.05 -0.02 -0.22
10 1 0.02 0.05 0.03 0.09 0.12 0.09 0.08 -0.23 -0.06
11 6 0.00 0.01 0.01 0.00 0.01 0.01 0.03 0.02 0.01
12 1 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.12 -0.06 -0.09
13 1 0.03 0.01 0.01 0.06 0.03 0.00 -0.15 -0.02 0.03
14 1 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.11 -0.12 -0.03
15 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01
16 6 0.01 -0.07 0.07 -0.01 0.06 -0.07 -0.02 0.02 -0.03
17 1 -0.07 0.32 -0.27 0.06 -0.30 0.27 0.00 -0.21 0.31
18 1 -0.02 0.32 -0.24 0.03 -0.30 0.24 0.11 0.10 0.05
19 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.01
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00
24 1 -0.01 0.00 0.04 0.01 0.01 -0.04 0.00 -0.03 0.01
25 1 0.02 0.01 0.03 -0.02 -0.02 -0.04 0.00 0.05 0.06
26 1 0.00 -0.02 0.03 0.00 0.02 -0.04 -0.06 -0.05 0.05
27 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01
28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01
30 1 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.01 -0.02
31 1 0.02 0.01 -0.03 -0.02 -0.01 0.03 -0.02 0.01 -0.03
32 1 0.02 0.03 0.00 -0.02 -0.02 0.00 0.00 0.03 0.01
33 1 0.04 -0.05 -0.06 -0.03 0.06 0.04 -0.01 0.04 -0.06
34 1 -0.08 -0.02 -0.04 0.07 0.02 0.03 0.02 0.06 -0.02
35 1 -0.03 0.00 -0.14 0.01 0.00 0.12 0.02 -0.02 0.01
61 62 63
?A ?A ?A
Frequencies -- 1430.5394 1440.7717 1449.2356
Red. masses -- 1.2226 1.6148 1.3422
Frc consts -- 1.4741 1.9750 1.6609
IR Inten -- 9.4226 11.1733 13.6109
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.01 -0.01 0.10 0.12 0.03 0.04 0.07
2 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.01 -0.01
3 1 0.05 -0.06 -0.01 -0.21 -0.01 0.04 -0.06 -0.03 0.00
4 6 0.00 0.00 0.00 0.03 -0.04 -0.05 0.03 -0.05 -0.01
5 1 0.00 -0.03 -0.02 -0.05 0.07 0.13 -0.04 0.34 0.33
6 1 0.00 0.03 0.05 -0.05 0.07 0.06 -0.01 -0.10 -0.15
7 1 -0.01 -0.05 0.06 -0.01 -0.01 -0.06 -0.20 0.34 -0.29
8 6 0.01 0.00 0.01 -0.06 -0.08 -0.07 -0.06 -0.05 -0.05
9 1 -0.02 -0.02 0.00 0.20 0.16 -0.12 0.14 0.16 0.02
10 1 -0.03 -0.01 -0.02 0.26 -0.08 0.07 0.15 0.00 0.06
11 6 0.00 0.00 0.00 -0.09 -0.01 0.02 0.08 0.05 0.02
12 1 0.00 0.02 0.01 0.46 -0.06 0.19 -0.24 -0.20 -0.23
13 1 0.00 0.00 0.00 0.42 0.08 -0.05 -0.32 -0.08 0.13
14 1 -0.01 0.00 0.02 0.35 0.32 -0.17 -0.19 -0.23 -0.08
15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00
16 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00
17 1 0.03 -0.09 -0.01 -0.01 0.00 0.02 -0.03 0.07 0.00
18 1 -0.05 -0.10 0.02 0.02 0.03 0.00 0.04 0.01 0.03
19 6 0.03 -0.03 0.13 0.00 0.00 0.01 0.00 0.00 0.01
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 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 -0.03 -0.01 0.00 -0.01 0.00
25 1 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.01
26 1 0.01 0.01 -0.01 -0.04 -0.02 0.01 -0.01 0.00 0.00
27 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00
28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00
29 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01
30 1 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01
31 1 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00
32 1 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00
33 1 0.07 0.19 -0.45 0.02 -0.03 -0.04 0.02 -0.02 -0.03
34 1 -0.22 0.33 -0.43 -0.04 0.01 -0.04 -0.04 0.03 -0.06
35 1 -0.11 -0.16 -0.56 0.02 -0.01 -0.03 0.01 -0.01 -0.05
64 65 66
?A ?A ?A
Frequencies -- 1452.2661 1463.0716 1464.7282
Red. masses -- 1.2493 1.0541 1.0534
Frc consts -- 1.5525 1.3295 1.3316
IR Inten -- 10.3491 1.7202 0.3542
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.07 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00
2 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00
3 1 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00
4 6 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00
5 1 0.03 0.26 0.19 0.00 0.01 0.01 0.00 -0.01 0.00
6 1 0.07 -0.28 -0.37 0.00 -0.03 -0.04 0.00 0.01 0.02
7 1 -0.12 0.45 -0.35 0.00 0.04 -0.04 0.00 -0.02 0.01
8 6 0.05 0.06 0.03 0.00 0.01 0.00 0.00 0.00 0.00
9 1 -0.10 -0.09 0.05 0.00 -0.01 0.00 0.00 0.00 0.00
10 1 -0.17 -0.07 -0.12 -0.01 -0.01 -0.01 0.00 0.00 0.00
11 6 -0.06 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.12 0.09 0.11 0.01 0.00 0.01 0.00 0.00 0.00
13 1 0.24 -0.05 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00
14 1 0.14 0.21 0.15 0.01 0.02 0.01 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00
17 1 -0.06 0.07 0.14 0.03 -0.04 -0.04 0.00 0.00 0.00
18 1 0.14 0.05 0.10 -0.05 -0.03 -0.03 0.00 0.00 0.00
19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 -0.03 -0.01
22 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.01 0.01 -0.02
23 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.03 0.01
24 1 0.00 0.01 -0.01 -0.01 -0.15 -0.04 0.09 0.27 -0.17
25 1 -0.02 0.01 0.01 0.03 0.04 0.07 -0.36 0.27 0.06
26 1 -0.01 -0.01 0.01 -0.16 -0.04 0.00 -0.08 -0.16 0.21
27 1 -0.01 -0.02 0.01 0.07 0.28 -0.27 -0.02 -0.09 0.21
28 1 0.01 0.02 0.00 0.06 -0.22 0.01 -0.17 0.02 0.04
29 1 0.03 0.00 0.02 -0.36 0.09 -0.19 0.11 -0.06 -0.03
30 1 0.00 -0.04 -0.04 0.01 0.35 0.18 -0.01 0.02 -0.36
31 1 -0.04 0.00 -0.02 0.43 -0.05 0.30 0.02 -0.11 0.30
32 1 0.02 0.02 0.00 -0.01 -0.32 -0.04 0.40 -0.31 -0.12
33 1 0.00 0.04 -0.03 -0.01 0.00 0.02 -0.01 0.01 0.01
34 1 0.00 0.03 -0.03 0.02 0.01 0.00 0.01 0.03 -0.01
35 1 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03
67 68 69
?A ?A ?A
Frequencies -- 1466.8088 1476.8191 1480.1472
Red. masses -- 1.0523 1.0495 1.0473
Frc consts -- 1.3340 1.3486 1.3519
IR Inten -- 0.6991 3.7724 5.7867
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00
3 1 0.04 -0.01 -0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.01
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01
6 1 0.01 0.01 0.02 0.00 0.03 0.04 0.00 -0.01 -0.02
7 1 -0.02 -0.01 0.01 -0.01 -0.04 0.04 0.01 0.02 -0.02
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.00
10 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00
13 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01
14 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00
17 1 0.01 -0.01 -0.04 -0.05 0.07 0.08 0.02 -0.02 -0.04
18 1 -0.03 -0.02 -0.01 0.10 0.06 0.04 -0.04 -0.02 -0.01
19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00
21 6 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.00
22 6 -0.04 -0.02 0.01 0.00 -0.02 0.04 0.00 -0.01 0.02
23 6 0.01 -0.01 0.00 0.00 0.02 0.03 0.01 -0.02 -0.01
24 1 0.04 -0.12 -0.20 -0.01 0.02 0.05 0.10 0.61 -0.03
25 1 -0.17 0.25 0.18 0.04 -0.04 -0.03 -0.39 0.13 -0.14
26 1 -0.37 -0.18 0.14 0.06 0.03 -0.02 0.35 -0.03 0.19
27 1 -0.03 -0.11 -0.32 0.07 0.28 -0.40 0.03 0.11 -0.17
28 1 0.49 0.24 -0.14 0.24 -0.16 -0.04 0.10 -0.08 -0.01
29 1 0.15 0.10 0.37 -0.35 0.14 -0.07 -0.15 0.05 -0.04
30 1 0.00 -0.01 0.07 -0.01 -0.28 -0.41 0.00 0.02 0.25
31 1 -0.01 0.02 -0.05 -0.35 -0.05 -0.03 0.05 0.06 -0.14
32 1 -0.07 0.06 0.02 0.30 0.05 -0.05 -0.25 0.14 0.07
33 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00
34 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01
35 1 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.02
70 71 72
?A ?A ?A
Frequencies -- 1485.6944 1495.9503 1500.5805
Red. masses -- 1.0462 1.0860 1.2254
Frc consts -- 1.3606 1.4318 1.6257
IR Inten -- 14.3289 19.9169 8.3094
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.08 0.01 -0.03
2 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.01 0.01
3 1 0.04 -0.01 -0.01 0.04 -0.02 -0.01 0.11 -0.03 -0.03
4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.05 0.03 0.05
5 1 0.01 0.02 0.00 0.04 0.09 0.01 -0.11 -0.29 -0.10
6 1 0.02 0.02 0.04 0.07 0.11 0.23 -0.16 -0.08 -0.25
7 1 -0.05 -0.01 0.03 -0.22 -0.11 0.18 0.42 -0.01 -0.13
8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01
9 1 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 0.05
10 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.06 0.04
11 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02
12 1 -0.02 0.03 0.01 -0.12 0.16 0.04 0.24 -0.27 -0.04
13 1 0.01 0.01 -0.01 0.08 0.06 -0.07 -0.24 -0.04 0.05
14 1 -0.02 -0.01 0.03 -0.10 -0.06 0.12 0.16 0.04 -0.32
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 -0.01 -0.02 -0.03
17 1 0.00 0.01 0.00 -0.22 0.30 0.39 -0.13 0.22 0.18
18 1 0.00 0.00 0.00 0.44 0.27 0.21 0.25 0.11 0.15
19 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01
20 14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00
24 1 0.03 -0.17 -0.21 0.01 0.03 -0.01 0.01 -0.02 -0.03
25 1 -0.14 0.24 0.20 -0.03 0.01 -0.01 -0.02 0.03 0.02
26 1 -0.39 -0.18 0.13 0.01 -0.01 0.01 -0.05 -0.02 0.01
27 1 0.04 0.16 0.16 -0.01 -0.02 0.01 0.00 0.00 0.01
28 1 -0.32 -0.24 0.10 0.00 0.02 0.00 -0.01 -0.01 0.00
29 1 -0.19 -0.05 -0.31 0.02 0.00 0.02 0.00 0.00 -0.01
30 1 0.00 -0.16 0.08 0.00 0.10 0.10 0.00 0.03 0.05
31 1 -0.17 0.07 -0.25 0.13 0.01 0.03 0.04 0.01 -0.01
32 1 -0.16 0.27 0.07 -0.06 -0.04 0.01 -0.03 0.01 0.01
33 1 0.01 0.00 -0.02 0.06 -0.20 -0.05 0.04 -0.11 -0.03
34 1 -0.02 -0.03 0.00 -0.12 0.00 -0.10 -0.08 0.02 -0.08
35 1 -0.02 0.01 0.02 0.16 -0.01 0.05 0.09 -0.01 0.00
73 74 75
?A ?A ?A
Frequencies -- 1506.4286 1517.3080 1518.2131
Red. masses -- 1.0512 1.1436 1.0605
Frc consts -- 1.4054 1.5513 1.4402
IR Inten -- 10.1791 5.5160 23.8001
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.01 0.00 0.05 0.04 0.02 0.02 0.01 0.01
2 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00
3 1 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00
4 6 0.00 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.02
5 1 0.00 0.01 0.01 -0.10 -0.22 -0.05 -0.04 -0.05 0.02
6 1 0.01 0.03 0.06 -0.15 -0.03 -0.16 -0.06 -0.06 -0.14
7 1 -0.04 -0.03 0.04 0.31 -0.02 -0.10 0.13 0.06 -0.11
8 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.01 -0.03 -0.01
9 1 0.00 0.00 -0.01 0.07 0.08 0.02 0.07 0.05 0.02
10 1 0.01 -0.02 0.00 0.12 0.07 0.06 0.01 0.00 0.02
11 6 0.00 0.00 0.01 0.01 0.00 -0.04 0.01 -0.03 0.02
12 1 0.04 -0.04 0.00 -0.36 0.17 -0.07 0.00 0.44 0.25
13 1 -0.06 0.01 0.00 0.39 -0.18 0.16 0.01 0.42 -0.40
14 1 0.02 -0.01 -0.08 -0.11 0.11 0.57 -0.20 -0.27 -0.13
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00
17 1 -0.09 0.15 0.14 -0.02 0.05 0.01 -0.02 0.03 -0.03
18 1 0.15 0.12 0.02 0.04 0.01 0.02 0.01 0.01 0.00
19 6 0.03 -0.03 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 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 0.00 0.00 0.00
25 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00
26 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
27 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.04 0.05 0.00 0.00 0.01 0.00 -0.01 0.01
31 1 0.05 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 -0.02
32 1 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01
33 1 -0.14 0.61 -0.04 -0.01 0.06 -0.01 -0.07 0.09 0.21
34 1 0.21 -0.12 0.26 0.01 -0.02 0.02 0.22 0.23 0.01
35 1 -0.60 0.03 -0.06 -0.07 0.00 -0.01 0.11 -0.06 -0.16
76 77 78
?A ?A ?A
Frequencies -- 1519.6781 2953.1304 2959.3684
Red. masses -- 1.0491 1.0777 1.0797
Frc consts -- 1.4275 5.5376 5.5712
IR Inten -- 4.9183 23.8105 28.2796
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.01 0.00 0.03
3 1 -0.02 0.00 0.00 0.25 0.02 0.89 -0.10 -0.01 -0.35
4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 1 -0.03 -0.03 0.02 0.01 0.00 0.01 -0.02 0.01 -0.01
6 1 -0.03 -0.04 -0.09 0.00 0.01 0.00 -0.01 -0.03 0.02
7 1 0.07 0.05 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.01
8 6 0.00 -0.01 0.00 0.02 -0.02 0.01 0.04 -0.06 0.03
9 1 0.03 0.02 0.02 -0.24 0.26 -0.07 -0.62 0.65 -0.16
10 1 0.01 0.01 0.01 0.01 -0.01 -0.01 0.09 0.04 -0.17
11 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.00 0.21 0.12 0.00 0.00 0.00 0.00 0.00 0.01
13 1 0.00 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01
14 1 -0.10 -0.13 -0.07 0.01 -0.01 0.00 0.02 -0.03 0.01
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.04 -0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00
18 1 -0.06 -0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00
19 6 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 1 0.01 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
31 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.14 -0.11 -0.42 0.00 0.00 0.00 0.00 0.00 0.00
34 1 -0.42 -0.46 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
35 1 -0.27 0.11 0.30 0.00 0.00 0.00 0.00 0.00 0.00
79 80 81
?A ?A ?A
Frequencies -- 2985.0673 3020.7921 3041.2552
Red. masses -- 1.0728 1.0438 1.0367
Frc consts -- 5.6322 5.6117 5.6493
IR Inten -- 33.6332 23.3534 2.1044
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 -0.01 0.00 -0.05 -0.01 0.00 -0.03 0.00 0.00 0.01
4 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00
5 1 -0.05 0.03 -0.03 0.55 -0.29 0.41 0.00 0.00 0.00
6 1 -0.02 -0.03 0.02 0.22 0.46 -0.26 0.00 0.00 0.00
7 1 0.01 0.01 0.02 -0.10 -0.20 -0.21 0.00 0.00 0.00
8 6 0.04 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00
9 1 -0.12 0.14 -0.06 -0.03 0.03 -0.01 0.00 0.00 0.00
10 1 -0.35 -0.34 0.84 -0.03 -0.02 0.06 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 1 0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00
13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 -0.08 0.07
25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.42 0.25
26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.53 0.26
27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01
30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 0.00
31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.04
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.08
33 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 1 0.00 0.01 0.01 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
82 83 84
?A ?A ?A
Frequencies -- 3044.9772 3048.8049 3054.5025
Red. masses -- 1.0362 1.0359 1.0399
Frc consts -- 5.6607 5.6731 5.7163
IR Inten -- 1.6829 0.4224 9.7326
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.01
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01
19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 -0.01 0.00 -0.01 0.04 0.02 0.00 0.00 0.00
23 6 -0.03 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00
24 1 0.08 -0.01 0.01 0.04 -0.01 0.00 0.00 0.00 0.00
25 1 -0.05 -0.07 0.04 -0.02 -0.03 0.02 0.00 0.00 0.00
26 1 -0.02 0.08 0.04 -0.01 0.05 0.02 0.00 0.00 0.00
27 1 -0.12 0.02 -0.01 0.57 -0.08 0.03 0.00 0.00 0.00
28 1 0.03 0.00 0.11 -0.15 0.01 -0.54 0.00 0.00 0.00
29 1 0.05 0.08 -0.05 -0.26 -0.42 0.26 0.00 0.00 0.00
30 1 0.57 -0.08 0.03 0.10 -0.01 0.01 -0.01 0.00 0.00
31 1 -0.13 0.49 0.25 -0.03 0.10 0.05 0.00 -0.01 0.00
32 1 -0.14 0.02 -0.51 -0.03 0.00 -0.10 0.00 0.00 0.01
33 1 0.01 0.00 0.00 0.00 0.00 0.00 0.72 0.19 0.13
34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.24 0.28
35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.44 0.09
85 86 87
?A ?A ?A
Frequencies -- 3062.6207 3065.0997 3083.5217
Red. masses -- 1.0923 1.0377 1.0600
Frc consts -- 6.0367 5.7442 5.9382
IR Inten -- 5.3396 5.1640 9.9508
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03
4 6 0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00
5 1 -0.47 0.22 -0.33 0.01 0.00 0.00 -0.01 0.01 -0.01
6 1 0.34 0.61 -0.34 0.00 0.00 0.00 0.00 0.00 0.00
7 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00
10 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00
12 1 0.01 0.01 -0.01 -0.19 -0.28 0.52 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.02 -0.30 -0.32 0.00 0.00 0.00
14 1 -0.01 0.01 0.00 -0.42 0.46 -0.17 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.05
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.23 0.11
18 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.46 0.32 0.44
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 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 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00
31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02
33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 -0.01 -0.11 0.02
88 89 90
?A ?A ?A
Frequencies -- 3114.8182 3119.4028 3120.1577
Red. masses -- 1.0993 1.0999 1.0998
Frc consts -- 6.2842 6.3059 6.3085
IR Inten -- 3.7970 11.6239 4.7245
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
7 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.04 0.00 -0.01
17 1 0.00 0.00 0.00 0.17 0.06 0.03 -0.28 -0.11 -0.06
18 1 0.00 0.00 0.00 0.15 -0.11 -0.15 -0.22 0.16 0.22
19 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.06 -0.03 0.02
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 -0.06 0.07 0.01 -0.01 0.02 0.00 0.00 0.01 0.00
22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00
23 6 0.02 -0.01 0.00 -0.06 0.04 0.01 -0.03 0.02 0.00
24 1 0.63 -0.08 0.11 0.10 -0.01 0.02 0.03 0.00 0.01
25 1 -0.09 -0.11 0.08 -0.05 -0.07 0.05 -0.03 -0.05 0.03
26 1 0.16 -0.61 -0.32 0.04 -0.15 -0.08 0.02 -0.08 -0.04
27 1 -0.01 0.00 0.00 -0.08 0.01 0.00 -0.05 0.01 0.00
28 1 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.01 0.00 -0.04
29 1 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.02 0.01
30 1 -0.18 0.02 -0.01 0.64 -0.07 0.03 0.34 -0.03 0.01
31 1 -0.03 0.14 0.07 0.10 -0.47 -0.23 0.04 -0.21 -0.10
32 1 0.00 0.00 -0.03 0.02 0.00 0.13 0.03 0.00 0.12
33 1 0.00 0.00 0.00 -0.20 -0.05 -0.04 0.44 0.11 0.08
34 1 0.00 0.00 0.00 -0.11 0.10 0.12 0.23 -0.22 -0.24
35 1 0.00 0.00 0.00 -0.01 -0.19 0.04 0.03 0.43 -0.09
91 92 93
?A ?A ?A
Frequencies -- 3120.9988 3126.2094 3127.9167
Red. masses -- 1.1007 1.1002 1.1008
Frc consts -- 6.3169 6.3354 6.3453
IR Inten -- 4.2218 5.2795 6.4818
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 -0.07 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00
22 6 0.02 0.00 0.00 -0.08 -0.01 -0.02 0.04 0.01 0.00
23 6 -0.01 0.00 0.00 0.00 0.02 0.04 0.03 0.02 0.07
24 1 0.51 -0.09 0.09 0.10 -0.02 0.02 -0.04 0.01 -0.01
25 1 0.37 0.58 -0.37 0.05 0.08 -0.05 -0.02 -0.04 0.02
26 1 -0.08 0.23 0.12 0.00 0.01 0.00 0.01 -0.02 -0.01
27 1 -0.14 0.02 -0.01 0.70 -0.12 0.02 -0.34 0.06 -0.01
28 1 -0.01 0.00 -0.04 0.09 0.00 0.39 -0.02 0.00 -0.09
29 1 -0.04 -0.08 0.05 0.13 0.25 -0.15 -0.12 -0.21 0.12
30 1 0.07 -0.01 0.00 -0.01 0.01 0.01 -0.25 0.04 0.01
31 1 0.01 -0.03 -0.02 0.07 -0.26 -0.12 0.10 -0.38 -0.17
32 1 0.00 0.00 0.02 -0.09 0.02 -0.32 -0.18 0.05 -0.70
33 1 0.01 0.00 0.00 0.03 0.01 0.01 0.04 0.01 0.01
34 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01
35 1 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 0.06 -0.01
94 95 96
?A ?A ?A
Frequencies -- 3131.0637 3134.5074 3135.2977
Red. masses -- 1.1012 1.1033 1.1037
Frc consts -- 6.3605 6.3868 6.3922
IR Inten -- 7.2300 7.0552 6.6868
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01
6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01
7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00
10 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.01
11 6 0.00 0.00 0.00 -0.02 0.07 -0.06 0.00 0.00 0.00
12 1 0.00 0.00 0.00 -0.23 -0.31 0.59 -0.01 -0.02 0.04
13 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00
14 1 0.00 0.00 0.00 0.46 -0.49 0.17 0.03 -0.03 0.01
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.02
17 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.53 0.20 0.11
18 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.29 -0.22 -0.29
19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 -0.01 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01
24 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 1 0.02 0.03 -0.02 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 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00
28 1 -0.19 -0.01 -0.67 0.00 0.00 0.00 0.00 0.00 0.00
29 1 0.32 0.53 -0.30 0.00 0.00 0.00 0.00 0.00 0.00
30 1 -0.05 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00
31 1 0.01 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.07 0.03
32 1 -0.03 0.01 -0.11 0.00 0.00 0.00 0.01 0.00 0.04
33 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.31 0.07 0.06
34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.05
35 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.06 0.55 -0.12
97 98 99
?A ?A ?A
Frequencies -- 3148.3176 3153.9163 3178.4863
Red. masses -- 1.1032 1.1015 1.1005
Frc consts -- 6.4424 6.4557 6.5505
IR Inten -- 11.2435 2.9537 4.7123
Raman Activ -- 0.0000 0.0000 0.0000
Depolar -- 0.0000 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
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 1 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 -0.04 -0.06 -0.06
5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.14 -0.09 0.10
6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.08 0.17 -0.11
7 1 0.01 0.03 0.03 0.00 0.00 0.00 0.29 0.63 0.65
8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
10 1 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.03 -0.06 -0.07 0.00 0.00 0.00
12 1 0.00 0.00 0.00 -0.09 -0.15 0.25 0.00 0.00 0.00
13 1 0.00 0.00 0.01 -0.02 0.62 0.65 0.00 0.00 0.00
14 1 0.00 0.00 0.00 -0.19 0.20 -0.09 0.00 0.00 0.00
15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00
17 1 0.20 0.08 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01
18 1 0.18 -0.13 -0.19 0.00 0.00 0.00 -0.05 0.03 0.05
19 6 -0.05 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00
20 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 6 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00
32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
33 1 0.17 0.06 0.04 0.00 0.00 0.00 -0.01 0.00 0.00
34 1 0.46 -0.39 -0.48 0.00 0.00 0.00 -0.01 0.01 0.01
35 1 -0.06 -0.46 0.11 0.00 0.00 0.00 0.00 0.01 0.00
------
- Thermochemistry -
------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 8 and mass 15.99491
Atom 16 has atomic number 6 and mass 12.00000
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 6 and mass 12.00000
Atom 20 has atomic number 14 and mass 27.97693
Atom 21 has atomic number 6 and mass 12.00000
Atom 22 has atomic number 6 and mass 12.00000
Atom 23 has atomic number 6 and mass 12.00000
Atom 24 has atomic number 1 and mass 1.00783
Atom 25 has atomic number 1 and mass 1.00783
Atom 26 has atomic number 1 and mass 1.00783
Atom 27 has atomic number 1 and mass 1.00783
Atom 28 has atomic number 1 and mass 1.00783
Atom 29 has atomic number 1 and mass 1.00783
Atom 30 has atomic number 1 and mass 1.00783
Atom 31 has atomic number 1 and mass 1.00783
Atom 32 has atomic number 1 and mass 1.00783
Atom 33 has atomic number 1 and mass 1.00783
Atom 34 has atomic number 1 and mass 1.00783
Atom 35 has atomic number 1 and mass 1.00783
Molecular mass: 187.15182 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 1690.990073853.213824345.76852
X 0.99999 0.00491 0.00148
Y -0.00491 0.99999 0.00161
Z -0.00147 -0.00162 1.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 1.
WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION
MAY CAUSE SIGNIFICANT ERROR
ROTATIONAL TEMPERATURES (KELVIN) 0.05122 0.02248 0.01993
ROTATIONAL CONSTANTS (GHZ) 1.06727 0.46837 0.41529
Zero-point vibrational energy 811999.3 (Joules/Mol)
194.07249 (Kcal/Mol)
WARNING-- EXPLICIT CONSIDERATION OF 26 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR
VIBRATIONAL TEMPERATURES: 15.44 59.63 73.40 116.98 131.63
(KELVIN) 162.21 202.14 210.86 231.77 234.70
242.50 257.93 276.96 319.02 323.73
332.34 346.97 379.27 430.47 438.76
493.80 557.28 613.80 732.28 790.86
881.86 957.03 998.79 1006.21 1010.14
1056.37 1068.89 1114.87 1133.81 1147.75
1186.86 1275.53 1277.78 1279.55 1316.65
1364.11 1395.17 1443.23 1461.68 1540.13
1572.00 1599.12 1655.65 1699.64 1760.19
1779.36 1810.90 1866.61 1905.44 1906.21
1915.30 1919.30 1949.41 1957.85 2027.57
2058.22 2072.94 2085.11 2089.47 2105.02
2107.40 2110.40 2124.80 2129.59 2137.57
2152.33 2158.99 2167.40 2183.06 2184.36
2186.47 4248.87 4257.85 4294.82 4346.22
4375.66 4381.02 4386.52 4394.72 4406.40
4409.97 4436.47 4481.50 4488.10 4489.19
4490.40 4497.89 4500.35 4504.88 4509.83
4510.97 4529.70 4537.76 4573.11
Zero-point correction= 0.309274 (Hartree/Particle)
Thermal correction to Energy= 0.327860
Thermal correction to Enthalpy= 0.328804
Thermal correction to Gibbs Free Energy= 0.262062
Sum of electronic and zero-point Energies= -759.164888
Sum of electronic and thermal Energies= -759.146302
Sum of electronic and thermal Enthalpies= -759.145358
Sum of electronic and thermal Free Energies= -759.212100
E (Thermal) CV S
KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN
TOTAL 205.735 66.437 140.471
ELECTRONIC 0.000 0.000 0.000
TRANSLATIONAL 0.889 2.981 41.586
ROTATIONAL 0.889 2.981 31.716
VIBRATIONAL 203.958 60.475 67.168
VIBRATION 1 0.593 1.987 7.871
VIBRATION 2 0.594 1.981 5.189
VIBRATION 3 0.595 1.977 4.778
VIBRATION 4 0.600 1.962 3.859
VIBRATION 5 0.602 1.955 3.628
VIBRATION 6 0.607 1.939 3.221
VIBRATION 7 0.615 1.913 2.797
VIBRATION 8 0.617 1.906 2.717
VIBRATION 9 0.622 1.890 2.537
VIBRATION 10 0.623 1.888 2.513
VIBRATION 11 0.625 1.881 2.452
VIBRATION 12 0.629 1.868 2.336
VIBRATION 13 0.634 1.850 2.204
VIBRATION 14 0.648 1.808 1.945
VIBRATION 15 0.650 1.803 1.918
VIBRATION 16 0.653 1.794 1.871
VIBRATION 17 0.658 1.777 1.794
VIBRATION 18 0.670 1.740 1.638
VIBRATION 19 0.692 1.675 1.421
VIBRATION 20 0.696 1.664 1.390
VIBRATION 21 0.722 1.589 1.197
VIBRATION 22 0.756 1.497 1.010
VIBRATION 23 0.788 1.412 0.870
VIBRATION 24 0.864 1.230 0.636
VIBRATION 25 0.905 1.140 0.545
VIBRATION 26 0.972 1.005 0.428
Q LOG10(Q) LN(Q)
TOTAL BOT 0.288842-120 -120.539339 -277.552085
TOTAL V=0 0.519939D+22 21.715952 50.002828
VIB (BOT) 0.150676-134 -134.821955 -310.439024
VIB (BOT) 1 0.193129D+02 1.285848 2.960774
VIB (BOT) 2 0.499198D+01 0.698273 1.607832
VIB (BOT) 3 0.405164D+01 0.607631 1.399121
VIB (BOT) 4 0.253247D+01 0.403544 0.929195
VIB (BOT) 5 0.224679D+01 0.351562 0.809501
VIB (BOT) 6 0.181557D+01 0.259013 0.596400
VIB (BOT) 7 0.144706D+01 0.160488 0.369537
VIB (BOT) 8 0.138494D+01 0.141431 0.325656
VIB (BOT) 9 0.125459D+01 0.098502 0.226809
VIB (BOT) 10 0.123812D+01 0.092762 0.213592
VIB (BOT) 11 0.119622D+01 0.077812 0.179168
VIB (BOT) 12 0.112068D+01 0.049482 0.113936
VIB (BOT) 13 0.103875D+01 0.016509 0.038014
VIB (BOT) 14 0.891428D+00 -0.049914 -0.114930
VIB (BOT) 15 0.877248D+00 -0.056877 -0.130965
VIB (BOT) 16 0.852307D+00 -0.069404 -0.159809
VIB (BOT) 17 0.812667D+00 -0.090088 -0.207434
VIB (BOT) 18 0.735517D+00 -0.133408 -0.307182
VIB (BOT) 19 0.635931D+00 -0.196590 -0.452666
VIB (BOT) 20 0.621872D+00 -0.206299 -0.475022
VIB (BOT) 21 0.539928D+00 -0.267664 -0.616320
VIB (BOT) 22 0.464398D+00 -0.333110 -0.767014
VIB (BOT) 23 0.409505D+00 -0.387741 -0.892807
VIB (BOT) 24 0.320342D+00 -0.494387 -1.138368
VIB (BOT) 25 0.285587D+00 -0.544262 -1.253209
VIB (BOT) 26 0.240376D+00 -0.619109 -1.425552
VIB (V=0) 0.271229D+08 7.433336 17.115889
VIB (V=0) 1 0.198194D+02 1.297090 2.986661
VIB (V=0) 2 0.551696D+01 0.741700 1.707826
VIB (V=0) 3 0.458237D+01 0.661091 1.522217
VIB (V=0) 4 0.308136D+01 0.488742 1.125370
VIB (V=0) 5 0.280175D+01 0.447429 1.030244
VIB (V=0) 6 0.238316D+01 0.377153 0.868428
VIB (V=0) 7 0.203101D+01 0.307712 0.708534
VIB (V=0) 8 0.197243D+01 0.295002 0.679267
VIB (V=0) 9 0.185055D+01 0.267302 0.615485
VIB (V=0) 10 0.183527D+01 0.263699 0.607189
VIB (V=0) 11 0.179651D+01 0.254430 0.585848
VIB (V=0) 12 0.172716D+01 0.237333 0.546479
VIB (V=0) 13 0.165282D+01 0.218225 0.502482
VIB (V=0) 14 0.152208D+01 0.182437 0.420077
VIB (V=0) 15 0.150973D+01 0.178901 0.411934
VIB (V=0) 16 0.148814D+01 0.172645 0.397529
VIB (V=0) 17 0.145416D+01 0.162613 0.374430
VIB (V=0) 18 0.138937D+01 0.142819 0.328853
VIB (V=0) 19 0.130895D+01 0.116925 0.269229
VIB (V=0) 20 0.129795D+01 0.113258 0.260786
VIB (V=0) 21 0.123588D+01 0.091977 0.211785
VIB (V=0) 22 0.118240D+01 0.072763 0.167543
VIB (V=0) 23 0.114629D+01 0.059296 0.136533
VIB (V=0) 24 0.109382D+01 0.038945 0.089673
VIB (V=0) 25 0.107581D+01 0.031737 0.073076
VIB (V=0) 26 0.105478D+01 0.023162 0.053332
ELECTRONIC 0.100000D+01 0.000000 0.000000
TRANSLATIONAL 0.100636D+09 8.002752 18.427016
ROTATIONAL 0.190487D+07 6.279865 14.459923
***** Axes restored to original set *****
------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
------
1 6 -0.000011225 -0.000009072 -0.000000984
2 6 0.000006844 0.000032715 0.000000714
3 1 0.000004916 0.000007335 -0.000004494
4 6 0.000016657 -0.000001639 0.000011493
5 1 -0.000004001 -0.000007504 0.000002591
6 1 0.000000991 -0.000001548 0.000006393
7 1 0.000000949 0.000002737 -0.000001483
8 6 -0.000007212 0.000016571 -0.000009516
9 1 -0.000001434 -0.000004819 0.000007981
10 1 0.000004261 -0.000006069 0.000005604
11 6 0.000001753 0.000000556 0.000004121
12 1 0.000000244 0.000000159 0.000007508
13 1 -0.000000389 -0.000005085 0.000007372
14 1 -0.000000356 -0.000003545 0.000003344
15 8 0.000008150 -0.000041036 0.000013542
16 6 -0.000005254 -0.000010583 -0.000004073
17 1 -0.000001331 0.000001031 -0.000002998
18 1 -0.000001484 -0.000000268 -0.000001921
19 6 -0.000002445 0.000001765 -0.000009056
20 14 -0.000007564 0.000011009 -0.000009685
21 6 0.000000097 -0.000002931 -0.000000059
22 6 0.000008029 0.000003311 -0.000003258
23 6 -0.000001371 0.000005171 0.000002820
24 1 0.000001264 0.000002601 -0.000002360
25 1 0.000000649 0.000006492 0.000000244
26 1 0.000003053 0.000005881 -0.000006229
27 1 -0.000000228 0.000001151 -0.000001974
28 1 -0.000001230 -0.000001301 -0.000001012
29 1 0.000001008 0.000001184 0.000001307
30 1 -0.000001939 -0.000004800 -0.000016672
31 1 0.000009624 -0.000000339 0.000003612
32 1 -0.000012641 0.000007221 -0.000001676
33 1 -0.000001637 -0.000000756 0.000000136
34 1 -0.000003846 -0.000002220 0.000000043
35 1 -0.000002902 -0.000003374 -0.000001373
------
Cartesian Forces: Max 0.000041036 RMS 0.000007666
------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------
1 C -0.000011( 1) -0.000009( 36) -0.000001( 71)
2 C 0.000007( 2) 0.000033( 37) 0.000001( 72)
3 H 0.000005( 3) 0.000007( 38) -0.000004( 73)
4 C 0.000017( 4) -0.000002( 39) 0.000011( 74)
5 H -0.000004( 5) -0.000008( 40) 0.000003( 75)
6 H 0.000001( 6) -0.000002( 41) 0.000006( 76)
7 H 0.000001( 7) 0.000003( 42) -0.000001( 77)
8 C -0.000007( 8) 0.000017( 43) -0.000010( 78)
9 H -0.000001( 9) -0.000005( 44) 0.000008( 79)
10 H 0.000004( 10) -0.000006( 45) 0.000006( 80)
11 C 0.000002( 11) 0.000001( 46) 0.000004( 81)
12 H 0.000000( 12) 0.000000( 47) 0.000008( 82)
13 H 0.000000( 13) -0.000005( 48) 0.000007( 83)
14 H 0.000000( 14) -0.000004( 49) 0.000003( 84)
15 O 0.000008( 15) -0.000041( 50) 0.000014( 85)
16 C -0.000005( 16) -0.000011( 51) -0.000004( 86)
17 H -0.000001( 17) 0.000001( 52) -0.000003( 87)
18 H -0.000001( 18) 0.000000( 53) -0.000002( 88)
19 C -0.000002( 19) 0.000002( 54) -0.000009( 89)
20 Si -0.000008( 20) 0.000011( 55) -0.000010( 90)
21 C 0.000000( 21) -0.000003( 56) 0.000000( 91)
22 C 0.000008( 22) 0.000003( 57) -0.000003( 92)
23 C -0.000001( 23) 0.000005( 58) 0.000003( 93)
24 H 0.000001( 24) 0.000003( 59) -0.000002( 94)
25 H 0.000001( 25) 0.000006( 60) 0.000000( 95)
26 H 0.000003( 26) 0.000006( 61) -0.000006( 96)
27 H 0.000000( 27) 0.000001( 62) -0.000002( 97)
28 H -0.000001( 28) -0.000001( 63) -0.000001( 98)
29 H 0.000001( 29) 0.000001( 64) 0.000001( 99)
30 H -0.000002( 30) -0.000005( 65) -0.000017( 100)
31 H 0.000010( 31) 0.000000( 66) 0.000004( 101)
32 H -0.000013( 32) 0.000007( 67) -0.000002( 102)
33 H -0.000002( 33) -0.000001( 68) 0.000000( 103)
34 H -0.000004( 34) -0.000002( 69) 0.000000( 104)
35 H -0.000003( 35) -0.000003( 70) -0.000001( 105)
------
Internal Forces: Max 0.000041036 RMS 0.000007666
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 115
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00001 0.00021 0.00030 0.00056 0.00073
Eigenvalues --- 0.00080 0.00090 0.00098 0.00107 0.00136
Eigenvalues --- 0.00211 0.00257 0.00269 0.00334 0.00354
Eigenvalues --- 0.00547 0.00606 0.00688 0.00843 0.01258
Eigenvalues --- 0.01597 0.01908 0.02214 0.02873 0.02916
Eigenvalues --- 0.03052 0.03329 0.03594 0.03830 0.03992
Eigenvalues --- 0.04150 0.04277 0.04644 0.04789 0.04933
Eigenvalues --- 0.05118 0.05153 0.06019 0.06430 0.06845
Eigenvalues --- 0.07226 0.08099 0.09232 0.09373 0.09791
Eigenvalues --- 0.10069 0.10139 0.10178 0.10227 0.10393
Eigenvalues --- 0.10678 0.10780 0.10902 0.11365 0.12539
Eigenvalues --- 0.13043 0.13672 0.13989 0.14401 0.14801
Eigenvalues --- 0.16201 0.17252 0.18577 0.20033 0.20348
Eigenvalues --- 0.22541 0.26251 0.31389 0.33225 0.34318
Eigenvalues --- 0.36655 0.38838 0.40926 0.50554 0.56866
Eigenvalues --- 0.58461 0.60069 0.64038 0.64750 0.65310
Eigenvalues --- 0.66560 0.71988 0.74901 0.75598 0.75875
Eigenvalues --- 0.76434 0.77308 0.77878 0.78966 0.80071
Eigenvalues --- 0.80777 0.80850 0.81400 0.82703 0.84180
Eigenvalues --- 0.85668 0.87934 0.91817 0.93815
Quadratic step=5.785D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.144D-05.
Angle between NR and scaled steps= 4.56 degrees.
Angle between quadratic step and forces= 82.19 degrees.
Linear search not attempted -- first point.
TrRot= 0.000221 0.000321 0.000508 -1.322350 -0.000277 1.322323
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -3.54513 -0.00001 0.00000 0.00355 0.00370 -3.54143
Y1 -0.22578 -0.00001 0.00000 0.00924 0.00990 -0.21589
Z1 0.89453 0.00000 0.00000 0.00731 0.00763 0.90216
X2 -0.99278 0.00001 0.00000 0.00296 0.00313 -0.98965
Y2 0.88231 0.00003 0.00000 0.01188 0.01252 0.89482
Z2 1.07476 0.00000 0.00000 -0.00613 -0.00593 1.06883
X3 -0.49686 0.00000 0.00000 0.00697 0.00700 -0.48986
Y3 0.90048 0.00001 0.00000 0.03772 0.03889 0.93937
Z3 3.10612 0.00000 0.00000 -0.00775 -0.00752 3.09860
X4 -5.56505 0.00002 0.00000 0.00802 0.00808 -5.55697
Y4 0.65950 0.00000 0.00000 0.01701 0.01818 0.67768
Z4 2.58251 0.00001 0.00000 0.00847 0.00841 2.59092
X5 -7.11244 0.00000 0.00000 -0.00265 -0.00249 -7.11493
Y5 1.45300 -0.00001 0.00000 -0.00110 -0.00020 1.45280
Z5 1.44053 0.00000 0.00000 0.01078 0.01041 1.45094
X6 -6.42046 0.00000 0.00000 0.02184 0.02179 -6.39867
Y6 -0.99007 0.00000 0.00000 0.02056 0.02200 -0.96806
Z6 3.51336 0.00001 0.00000 0.02801 0.02835 3.54171
X7 -4.95397 0.00000 0.00000 0.00970 0.00971 -4.94426
Y7 2.02639 0.00000 0.00000 0.03115 0.03267 2.05906
Z7 3.99495 0.00000 0.00000 -0.00587 -0.00625 3.98869
X8 -4.00571 -0.00001 0.00000 -0.00068 -0.00045 -4.00616
Y8 -2.17112 0.00002 0.00000 -0.00146 -0.00129 -2.17241
Z8 -1.00650 -0.00001 0.00000 0.01907 0.01988 -0.98662
X9 -2.54967 0.00000 0.00000 -0.00649 -0.00633 -2.55599
Y9 -3.62209 0.00000 0.00000 -0.00361 -0.00337 -3.62546
Z9 -0.59853 0.00001 0.00000 0.03322 0.03453 -0.56400
X10 -3.19487 0.00000 0.00000 0.00446 0.00483 -3.19004
Y10 -1.41706 -0.00001 0.00000 -0.01838 -0.01872 -1.43578
Z10 -2.78014 0.00001 0.00000 0.01460 0.01527 -2.76487
X11 -6.64641 0.00000 0.00000 -0.00365 -0.00343 -6.64983
Y11 -3.27123 0.00000 0.00000 0.00396 0.00411 -3.26712
Z11 -1.33767 0.00000 0.00000 0.02425 0.02518 -1.31249
X12 -7.32009 0.00000 0.00000 -0.00874 -0.00866 -7.32875
Y12 -4.20191 0.00000 0.00000 0.01838 0.01901 -4.18290
Z12 0.38066 0.00001 0.00000 0.03003 0.03116 0.41183
X13 -6.61689 0.00000 0.00000 -0.00627 -0.00598 -6.62287
Y13 -4.68823 -0.00001 0.00000 -0.00684 -0.00709 -4.69532
Z13 -2.83665 0.00001 0.00000 0.03441 0.03572 -2.80093
X14 -8.02275 0.00000 0.00000 0.00152 0.00182 -8.02093
Y14 -1.82574 0.00000 0.00000 0.00443 0.00446 -1.82127
Z14 -1.87615 0.00000 0.00000 0.01217 0.01262 -1.86353
X15 0.73743 0.00001 0.00000 0.00241 0.00264 0.74007
Y15 -0.40890 -0.00004 0.00000 -0.00106 -0.00086 -0.40976
Z15 -0.39190 0.00001 0.00000 0.00461 0.00528 -0.38661
X16 -1.19647 -0.00001 0.00000 -0.00618 -0.00588 -1.20235
Y16 3.79505 -0.00001 0.00000 0.00332 0.00375 3.79880
Z16 0.30569 0.00000 0.00000 -0.04170 -0.04229 0.26339
X17 0.69697 0.00000 0.00000 -0.00687 -0.00657 0.69040
Y17 4.53027 0.00000 0.00000 0.01113 0.01160 4.54187
Z17 0.68159 0.00000 0.00000 -0.05383 -0.05449 0.62710
X18 -2.48553 0.00000 0.00000 -0.00605 -0.00581 -2.49134
Y18 4.75631 0.00000 0.00000 0.01567 0.01648 4.77279
Z18 1.60311 0.00000 0.00000 -0.05074 -0.05168 1.55143
X19 -1.92907 0.00000 0.00000 -0.01124 -0.01074 -1.93981
Y19 4.24326 0.00000 0.00000 -0.03056 -0.03085 4.21240
Z19 -2.44842 -0.00001 0.00000 -0.04575 -0.04651 -2.49492
X20 3.97240 -0.00001 0.00000 0.00195 0.00215 3.97456
Y20 -0.65380 0.00001 0.00000 -0.00049 -0.00026 -0.65406
Z20 0.05218 -0.00001 0.00000 0.00762 0.00857 0.06074
X21 4.59205 0.00000 0.00000 -0.00609 -0.00613 4.58591
Y21 -0.66085 0.00000 0.00000 -0.05449 -0.05334 -0.71419
Z21 3.55167 0.00000 0.00000 0.00884 0.00985 3.56152
X22 4.77778 0.00001 0.00000 0.00785 0.00808 4.78586
Y22 -3.73416 0.00000 0.00000 0.02442 0.02421 -3.70995
Z22 -1.48107 0.00000 0.00000 -0.03882 -0.03699 -1.51806
X23 5.56081 0.00000 0.00000 0.00416 0.00454 5.56535
Y23 2.07809 0.00001 0.00000 0.02675 0.02652 2.10460
Z23 -1.55541 0.00000 0.00000 0.05532 0.05564 -1.49977
X24 6.61496 0.00000 0.00000 -0.00681 -0.00688 6.60808
Y24 -0.95563 0.00000 0.00000 -0.05839 -0.05720 -1.01284
Z24 3.88278 0.00000 0.00000 0.00976 0.01099 3.89378
X25 3.59407 0.00000 0.00000 -0.00849 -0.00864 3.58544
Y25 -2.18959 0.00001 0.00000 -0.07011 -0.06868 -2.25827
Z25 4.52708 0.00000 0.00000 -0.01822 -0.01686 4.51022
X26 4.10270 0.00000 0.00000 -0.00945 -0.00951 4.09318
Y26 1.12863 0.00001 0.00000 -0.06912 -0.06770 1.06093
Z26 4.47156 -0.00001 0.00000 0.03554 0.03604 4.50759
X27 6.81892 0.00000 0.00000 0.00804 0.00825 6.82716
Y27 -4.06906 0.00000 0.00000 0.02538 0.02513 -4.04393
Z27 -1.39936 0.00000 0.00000 -0.04032 -0.03827 -1.43763
X28 4.22921 0.00000 0.00000 0.01111 0.01147 4.24068
Y28 -3.75196 0.00000 0.00000 0.05432 0.05359 -3.69838
Z28 -3.47571 0.00000 0.00000 -0.03997 -0.03818 -3.51389
X29 3.84834 0.00000 0.00000 0.00792 0.00804 3.85638
Y29 -5.32680 0.00000 0.00000 0.00918 0.00924 -5.31756
Z29 -0.54385 0.00000 0.00000 -0.06468 -0.06248 -0.60633
X30 7.61662 0.00000 0.00000 0.00345 0.00382 7.62044
Y30 1.84184 0.00000 0.00000 0.01368 0.01341 1.85525
Z30 -1.47185 -0.00002 0.00000 0.03628 0.03681 -1.43504
X31 5.12677 0.00001 0.00000 0.02098 0.02134 5.14811
Y31 3.89865 0.00000 0.00000 0.01002 0.01005 3.90870
Z31 -0.67314 0.00000 0.00000 0.09818 0.09799 -0.57516
X32 5.03712 -0.00001 0.00000 -0.00828 -0.00776 5.02935
Y32 2.19130 0.00001 0.00000 0.07290 0.07215 2.26345
Z32 -3.55370 0.00000 0.00000 0.06119 0.06143 -3.49227
X33 -3.89897 0.00000 0.00000 -0.01178 -0.01127 -3.91024
Y33 3.73901 0.00000 0.00000 -0.03512 -0.03546 3.70354
Z33 -2.83634 0.00000 0.00000 -0.03671 -0.03746 -2.87380
X34 -0.71239 0.00000 0.00000 -0.01308 -0.01252 -0.72491
Y34 3.17847 0.00000 0.00000 -0.04575 -0.04642 3.13205
Z34 -3.73267 0.00000 0.00000 -0.03495 -0.03533 -3.76800
X35 -1.71400 0.00000 0.00000 -0.01195 -0.01136 -1.72536
Y35 6.24786 0.00000 0.00000 -0.03598 -0.03641 6.21145
Z35 -2.89942 0.00000 0.00000 -0.07025 -0.07152 -2.97094
Item Value Threshold Converged?
Maximum Force 0.000041 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.097988 0.001800 NO
RMS Displacement 0.029334 0.001200 NO
Predicted change in Energy=-1.059212D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d,p)|C10H23O1Si1(1+)|PCUSER|11-Sep-2001
|0||# B3LYP/6-31G** FREQ=NORAMAN||EtCMeCH(Et)OSiMe3+ tertiary cation||
1,1|C,-1.8760029524,-0.1194799429,0.473365019|C,-0.5253549524,0.466896
0571,0.568736019|H,-0.2629269524,0.4765150571,1.643690019|C,-2.9448999
524,0.3489940571,1.366605019|H,-3.7637419524,0.7688940571,0.762297019|
H,-3.3975609524,-0.5239199429,1.859190019|H,-2.6215259524,1.0723170571
,2.114035019|C,-2.1197279524,-1.1489069429,-0.532615981|H,-1.349225952
4,-1.9167269429,-0.316728981|H,-1.6906539524,-0.7498739429,-1.47118798
1|C,-3.5171269524,-1.7310619429,-0.707865981|H,-3.8736259524,-2.223556
9429,0.201439019|H,-3.5015079524,-2.4809039429,-1.501090981|H,-4.24545
69524,-0.9661379429,-0.992815981|O,0.3902300476,-0.2163809429,-0.20738
1981|C,-0.6331469524,2.0082540571,0.161764019|H,0.3688230476,2.3973140
571,0.360682019|H,-1.3152859524,2.5169320571,0.848327019|C,-1.02081795
24,2.2454350571,-1.295646981|Si,2.1021050476,-0.3459769429,0.027610019
|C,2.4300060476,-0.3497059429,1.879464019|C,2.5282930476,-1.9760329429
,-0.783749981|C,2.9426550476,1.0996770571,-0.823089981|H,3.5004880476,
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00337,0.00000137|||@
WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT
ANYTHING.
T. A. EDISON.
Job cpu time: 1 days 15 hours 15 minutes 43.0 seconds.
File lengths (MBytes): RWF= 338 Int= 0 D2E= 0 Chk= 8 Scr= 1
Normal termination of Gaussian 98.
REOPTIMIZATION USING HARMONIC FORCE CONSTANTS CONVERGES TO A HIGHER
ELECTRONIC ENERGY, BUT INTERMEDIATE GEOMETRY GIVES A LOWER ENERGY,
-759.474162305
Entering Link 1 = C:\Program Files\G98W\l1.exe PID= 347.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
------
Cite this work as:
Gaussian 98, Revision A.7,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,