Mol 34

Entering Gaussian System, Link 0=g09
Initial command:
/opt/g09/l1.exe "/scratch/kralikf/Gau-119154.inp" -scrdir="/scratch/kralikf/"
Entering Link 1 = /opt/g09/l1.exe PID= 119155.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,

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

the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,

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

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

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

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

Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
16-Jul-2019
******************************************
%chk=heroin34.chk
%mem=40GB
%nproc=4
Will use up to 4 processors via shared memory.
----------------------------------------------------------------------
# opt = tight B3LYP/6-311+G(d,p) Int=UltraFine SCRF = (CPCM, solvent =
chloroform)
----------------------------------------------------------------------
1/7=10,14=-1,18=20,19=15,26=4,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,75=-5/1,2,3;
4//1;
5/5=2,38=5,53=7/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/7=10,14=-1,18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,75=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=7/2;
7//1,2,3,16;
1/7=10,14=-1,18=20,19=15,26=4/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 2.82462 2.97282 -4.10504
C 2.12824 2.13046 -3.32326
C 1.21479 2.69011 -2.50364
C 0.93993 4.00675 -2.52023
C 1.61458 4.8361 -3.33276
C 2.58327 4.28242 -4.06701
C 3.50872 5.00523 -4.99787
C 2.67663 6.10463 -5.65818
C 1.2859 6.2993 -3.49893
C 1.59294 5.48266 -6.50151
C 1.83903 4.37568 -7.21943
C 3.20107 3.73188 -7.19324
C 3.96024 3.79863 -5.85421
O 3.74518 2.64244 -5.05112
O 2.39188 0.79309 -3.3759
O 3.35806 2.48399 -7.82466
C 1.56495 -0.21717 -3.05555
C 2.58352 1.39374 -7.68863
O 1.96346 -1.21469 -2.50138
O 2.89148 0.36249 -8.24042
C 0.1353 -0.03594 -3.52899
C 1.31266 1.48965 -6.87015
H 0.63574 2.05221 -1.81598
H 0.13692 4.40912 -1.87955
C 4.68495 5.62381 -4.22252
H 0.23221 6.33538 -3.86421
H 0.61313 5.98512 -6.5627
H 1.06247 3.98049 -7.89414
H 3.76511 4.3971 -7.88966
H 5.05752 3.81431 -6.05881
H 0.00398 0.81447 -4.23477
H -0.19439 -0.95657 -4.06178
H -0.54143 0.11113 -2.65711
H 0.45526 1.76629 -7.52386
H 1.08064 0.48837 -6.44195
H 1.36674 2.19073 -6.01356
C 2.18663 7.03465 -4.52327
H 3.30836 6.67616 -6.37669
H 5.39947 6.07303 -4.95112
H 5.24689 4.83214 -3.67169
H 1.57132 7.85621 -4.96423
N 3.30651 7.66433 -3.82603
C 4.21103 6.69596 -3.23088
H 1.29463 6.81684 -2.51104
C 4.00354 8.66794 -4.61074
H 3.69539 6.20962 -2.37176
H 5.08452 7.21712 -2.77304
H 3.28416 9.4181 -5.01035
H 4.57886 8.23156 -5.45693
H 4.71343 9.22698 -3.95982
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3438 estimate D2E/DX2 !
! R2 R(1,6) 1.3322 estimate D2E/DX2 !
! R3 R(1,14) 1.3608 estimate D2E/DX2 !
! R4 R(2,3) 1.3488 estimate D2E/DX2 !
! R5 R(2,15) 1.3641 estimate D2E/DX2 !
! R6 R(3,4) 1.3451 estimate D2E/DX2 !
! R7 R(3,23) 1.1023 estimate D2E/DX2 !
! R8 R(4,5) 1.3428 estimate D2E/DX2 !
! R9 R(4,24) 1.1033 estimate D2E/DX2 !
! R10 R(5,6) 1.3357 estimate D2E/DX2 !
! R11 R(5,9) 1.5088 estimate D2E/DX2 !
! R12 R(6,7) 1.4985 estimate D2E/DX2 !
! R13 R(7,8) 1.5287 estimate D2E/DX2 !
! R14 R(7,13) 1.547 estimate D2E/DX2 !
! R15 R(7,25) 1.5386 estimate D2E/DX2 !
! R16 R(8,10) 1.5075 estimate D2E/DX2 !
! R17 R(8,37) 1.547 estimate D2E/DX2 !
! R18 R(8,38) 1.1144 estimate D2E/DX2 !
! R19 R(9,26) 1.1158 estimate D2E/DX2 !
! R20 R(9,37) 1.5496 estimate D2E/DX2 !
! R21 R(9,44) 1.1153 estimate D2E/DX2 !
! R22 R(10,11) 1.3422 estimate D2E/DX2 !
! R23 R(10,27) 1.1028 estimate D2E/DX2 !
! R24 R(11,12) 1.5068 estimate D2E/DX2 !
! R25 R(11,28) 1.102 estimate D2E/DX2 !
! R26 R(12,13) 1.5407 estimate D2E/DX2 !
! R27 R(12,16) 1.4073 estimate D2E/DX2 !
! R28 R(12,29) 1.1161 estimate D2E/DX2 !
! R29 R(13,14) 1.4241 estimate D2E/DX2 !
! R30 R(13,30) 1.1163 estimate D2E/DX2 !
! R31 R(15,17) 1.3443 estimate D2E/DX2 !
! R32 R(16,18) 1.3443 estimate D2E/DX2 !
! R33 R(17,19) 1.2087 estimate D2E/DX2 !
! R34 R(17,21) 1.5169 estimate D2E/DX2 !
! R35 R(18,20) 1.2095 estimate D2E/DX2 !
! R36 R(18,22) 1.5147 estimate D2E/DX2 !
! R37 R(21,31) 1.1129 estimate D2E/DX2 !
! R38 R(21,32) 1.1136 estimate D2E/DX2 !
! R39 R(21,33) 1.1134 estimate D2E/DX2 !
! R40 R(22,34) 1.1131 estimate D2E/DX2 !
! R41 R(22,35) 1.1134 estimate D2E/DX2 !
! R42 R(22,36) 1.1082 estimate D2E/DX2 !
! R43 R(25,39) 1.115 estimate D2E/DX2 !
! R44 R(25,40) 1.1162 estimate D2E/DX2 !
! R45 R(25,43) 1.5354 estimate D2E/DX2 !
! R46 R(37,41) 1.1171 estimate D2E/DX2 !
! R47 R(37,42) 1.4618 estimate D2E/DX2 !
! R48 R(42,43) 1.4526 estimate D2E/DX2 !
! R49 R(42,45) 1.4522 estimate D2E/DX2 !
! R50 R(43,46) 1.1138 estimate D2E/DX2 !
! R51 R(43,47) 1.1154 estimate D2E/DX2 !
! R52 R(45,48) 1.1135 estimate D2E/DX2 !
! R53 R(45,49) 1.1124 estimate D2E/DX2 !
! R54 R(45,50) 1.1136 estimate D2E/DX2 !
! A1 A(2,1,6) 120.3804 estimate D2E/DX2 !
! A2 A(2,1,14) 127.0767 estimate D2E/DX2 !
! A3 A(6,1,14) 112.4007 estimate D2E/DX2 !
! A4 A(1,2,3) 116.3837 estimate D2E/DX2 !
! A5 A(1,2,15) 119.4697 estimate D2E/DX2 !
! A6 A(3,2,15) 124.1321 estimate D2E/DX2 !
! A7 A(2,3,4) 122.4805 estimate D2E/DX2 !
! A8 A(2,3,23) 119.6507 estimate D2E/DX2 !
! A9 A(4,3,23) 117.8259 estimate D2E/DX2 !
! A10 A(3,4,5) 120.6199 estimate D2E/DX2 !
! A11 A(3,4,24) 119.9042 estimate D2E/DX2 !
! A12 A(5,4,24) 119.4594 estimate D2E/DX2 !
! A13 A(4,5,6) 116.1661 estimate D2E/DX2 !
! A14 A(4,5,9) 123.7888 estimate D2E/DX2 !
! A15 A(6,5,9) 119.9625 estimate D2E/DX2 !
! A16 A(1,6,5) 123.6818 estimate D2E/DX2 !
! A17 A(1,6,7) 110.1549 estimate D2E/DX2 !
! A18 A(5,6,7) 126.1175 estimate D2E/DX2 !
! A19 A(6,7,8) 106.2038 estimate D2E/DX2 !
! A20 A(6,7,13) 98.5058 estimate D2E/DX2 !
! A21 A(6,7,25) 110.6723 estimate D2E/DX2 !
! A22 A(8,7,13) 118.7305 estimate D2E/DX2 !
! A23 A(8,7,25) 110.1593 estimate D2E/DX2 !
! A24 A(13,7,25) 111.6794 estimate D2E/DX2 !
! A25 A(7,8,10) 109.6459 estimate D2E/DX2 !
! A26 A(7,8,37) 106.7309 estimate D2E/DX2 !
! A27 A(7,8,38) 109.8008 estimate D2E/DX2 !
! A28 A(10,8,37) 115.5166 estimate D2E/DX2 !
! A29 A(10,8,38) 104.9759 estimate D2E/DX2 !
! A30 A(37,8,38) 110.1347 estimate D2E/DX2 !
! A31 A(5,9,26) 105.8508 estimate D2E/DX2 !
! A32 A(5,9,37) 113.9764 estimate D2E/DX2 !
! A33 A(5,9,44) 110.5332 estimate D2E/DX2 !
! A34 A(26,9,37) 108.4911 estimate D2E/DX2 !
! A35 A(26,9,44) 106.4019 estimate D2E/DX2 !
! A36 A(37,9,44) 111.1467 estimate D2E/DX2 !
! A37 A(8,10,11) 120.5131 estimate D2E/DX2 !
! A38 A(8,10,27) 118.7999 estimate D2E/DX2 !
! A39 A(11,10,27) 120.5969 estimate D2E/DX2 !
! A40 A(10,11,12) 120.5876 estimate D2E/DX2 !
! A41 A(10,11,28) 119.6077 estimate D2E/DX2 !
! A42 A(12,11,28) 119.6306 estimate D2E/DX2 !
! A43 A(11,12,13) 116.232 estimate D2E/DX2 !
! A44 A(11,12,16) 118.1585 estimate D2E/DX2 !
! A45 A(11,12,29) 101.0293 estimate D2E/DX2 !
! A46 A(13,12,16) 111.9245 estimate D2E/DX2 !
! A47 A(13,12,29) 105.5132 estimate D2E/DX2 !
! A48 A(16,12,29) 101.0796 estimate D2E/DX2 !
! A49 A(7,13,12) 111.7823 estimate D2E/DX2 !
! A50 A(7,13,14) 106.0814 estimate D2E/DX2 !
! A51 A(7,13,30) 112.1732 estimate D2E/DX2 !
! A52 A(12,13,14) 112.3666 estimate D2E/DX2 !
! A53 A(12,13,30) 109.0058 estimate D2E/DX2 !
! A54 A(14,13,30) 105.2601 estimate D2E/DX2 !
! A55 A(1,14,13) 107.2853 estimate D2E/DX2 !
! A56 A(2,15,17) 127.4959 estimate D2E/DX2 !
! A57 A(12,16,18) 127.5519 estimate D2E/DX2 !
! A58 A(15,17,19) 121.7805 estimate D2E/DX2 !
! A59 A(15,17,21) 114.5581 estimate D2E/DX2 !
! A60 A(19,17,21) 123.5348 estimate D2E/DX2 !
! A61 A(16,18,20) 119.9112 estimate D2E/DX2 !
! A62 A(16,18,22) 119.1281 estimate D2E/DX2 !
! A63 A(20,18,22) 120.9416 estimate D2E/DX2 !
! A64 A(17,21,31) 113.6055 estimate D2E/DX2 !
! A65 A(17,21,32) 109.2433 estimate D2E/DX2 !
! A66 A(17,21,33) 110.1336 estimate D2E/DX2 !
! A67 A(31,21,32) 107.0602 estimate D2E/DX2 !
! A68 A(31,21,33) 108.9021 estimate D2E/DX2 !
! A69 A(32,21,33) 107.6918 estimate D2E/DX2 !
! A70 A(18,22,34) 110.1623 estimate D2E/DX2 !
! A71 A(18,22,35) 109.0086 estimate D2E/DX2 !
! A72 A(18,22,36) 114.6316 estimate D2E/DX2 !
! A73 A(34,22,35) 106.7884 estimate D2E/DX2 !
! A74 A(34,22,36) 109.53 estimate D2E/DX2 !
! A75 A(35,22,36) 106.3677 estimate D2E/DX2 !
! A76 A(7,25,39) 108.8195 estimate D2E/DX2 !
! A77 A(7,25,40) 110.389 estimate D2E/DX2 !
! A78 A(7,25,43) 111.7305 estimate D2E/DX2 !
! A79 A(39,25,40) 106.5946 estimate D2E/DX2 !
! A80 A(39,25,43) 109.7858 estimate D2E/DX2 !
! A81 A(40,25,43) 109.386 estimate D2E/DX2 !
! A82 A(8,37,9) 112.5678 estimate D2E/DX2 !
! A83 A(8,37,41) 109.0872 estimate D2E/DX2 !
! A84 A(8,37,42) 111.4844 estimate D2E/DX2 !
! A85 A(9,37,41) 106.8424 estimate D2E/DX2 !
! A86 A(9,37,42) 109.5375 estimate D2E/DX2 !
! A87 A(41,37,42) 107.0651 estimate D2E/DX2 !
! A88 A(37,42,43) 112.6628 estimate D2E/DX2 !
! A89 A(37,42,45) 114.059 estimate D2E/DX2 !
! A90 A(43,42,45) 112.5335 estimate D2E/DX2 !
! A91 A(25,43,42) 113.1469 estimate D2E/DX2 !
! A92 A(25,43,46) 109.644 estimate D2E/DX2 !
! A93 A(25,43,47) 110.4659 estimate D2E/DX2 !
! A94 A(42,43,46) 108.5927 estimate D2E/DX2 !
! A95 A(42,43,47) 110.1398 estimate D2E/DX2 !
! A96 A(46,43,47) 104.4743 estimate D2E/DX2 !
! A97 A(42,45,48) 110.4514 estimate D2E/DX2 !
! A98 A(42,45,49) 112.8412 estimate D2E/DX2 !
! A99 A(42,45,50) 109.6979 estimate D2E/DX2 !
! A100 A(48,45,49) 108.9903 estimate D2E/DX2 !
! A101 A(48,45,50) 106.4632 estimate D2E/DX2 !
! A102 A(49,45,50) 108.1713 estimate D2E/DX2 !
! D1 D(6,1,2,3) -1.2405 estimate D2E/DX2 !
! D2 D(6,1,2,15) -179.9149 estimate D2E/DX2 !
! D3 D(14,1,2,3) -176.5617 estimate D2E/DX2 !
! D4 D(14,1,2,15) 4.7639 estimate D2E/DX2 !
! D5 D(2,1,6,5) -3.8113 estimate D2E/DX2 !
! D6 D(2,1,6,7) 178.5175 estimate D2E/DX2 !
! D7 D(14,1,6,5) 172.1524 estimate D2E/DX2 !
! D8 D(14,1,6,7) -5.5189 estimate D2E/DX2 !
! D9 D(2,1,14,13) 165.095 estimate D2E/DX2 !
! D10 D(6,1,14,13) -10.5399 estimate D2E/DX2 !
! D11 D(1,2,3,4) 4.3731 estimate D2E/DX2 !
! D12 D(1,2,3,23) -178.0641 estimate D2E/DX2 !
! D13 D(15,2,3,4) -177.0211 estimate D2E/DX2 !
! D14 D(15,2,3,23) 0.5416 estimate D2E/DX2 !
! D15 D(1,2,15,17) -155.6069 estimate D2E/DX2 !
! D16 D(3,2,15,17) 25.8278 estimate D2E/DX2 !
! D17 D(2,3,4,5) -2.6399 estimate D2E/DX2 !
! D18 D(2,3,4,24) 175.8754 estimate D2E/DX2 !
! D19 D(23,3,4,5) 179.7552 estimate D2E/DX2 !
! D20 D(23,3,4,24) -1.7295 estimate D2E/DX2 !
! D21 D(3,4,5,6) -2.2622 estimate D2E/DX2 !
! D22 D(3,4,5,9) 174.4225 estimate D2E/DX2 !
! D23 D(24,4,5,6) 179.216 estimate D2E/DX2 !
! D24 D(24,4,5,9) -4.0994 estimate D2E/DX2 !
! D25 D(4,5,6,1) 5.5069 estimate D2E/DX2 !
! D26 D(4,5,6,7) -177.1996 estimate D2E/DX2 !
! D27 D(9,5,6,1) -171.3128 estimate D2E/DX2 !
! D28 D(9,5,6,7) 5.9807 estimate D2E/DX2 !
! D29 D(4,5,9,26) -59.2916 estimate D2E/DX2 !
! D30 D(4,5,9,37) -178.4418 estimate D2E/DX2 !
! D31 D(4,5,9,44) 55.5299 estimate D2E/DX2 !
! D32 D(6,5,9,26) 117.2736 estimate D2E/DX2 !
! D33 D(6,5,9,37) -1.8766 estimate D2E/DX2 !
! D34 D(6,5,9,44) -127.9049 estimate D2E/DX2 !
! D35 D(1,6,7,8) 140.6484 estimate D2E/DX2 !
! D36 D(1,6,7,13) 17.3086 estimate D2E/DX2 !
! D37 D(1,6,7,25) -99.7983 estimate D2E/DX2 !
! D38 D(5,6,7,8) -36.9527 estimate D2E/DX2 !
! D39 D(5,6,7,13) -160.2925 estimate D2E/DX2 !
! D40 D(5,6,7,25) 82.6006 estimate D2E/DX2 !
! D41 D(6,7,8,10) -64.5036 estimate D2E/DX2 !
! D42 D(6,7,8,37) 61.2943 estimate D2E/DX2 !
! D43 D(6,7,8,38) -179.3481 estimate D2E/DX2 !
! D44 D(13,7,8,10) 45.0659 estimate D2E/DX2 !
! D45 D(13,7,8,37) 170.8638 estimate D2E/DX2 !
! D46 D(13,7,8,38) -69.7785 estimate D2E/DX2 !
! D47 D(25,7,8,10) 175.6086 estimate D2E/DX2 !
! D48 D(25,7,8,37) -58.5935 estimate D2E/DX2 !
! D49 D(25,7,8,38) 60.7642 estimate D2E/DX2 !
! D50 D(6,7,13,12) 100.0201 estimate D2E/DX2 !
! D51 D(6,7,13,14) -22.778 estimate D2E/DX2 !
! D52 D(6,7,13,30) -137.1893 estimate D2E/DX2 !
! D53 D(8,7,13,12) -13.793 estimate D2E/DX2 !
! D54 D(8,7,13,14) -136.5911 estimate D2E/DX2 !
! D55 D(8,7,13,30) 108.9976 estimate D2E/DX2 !
! D56 D(25,7,13,12) -143.648 estimate D2E/DX2 !
! D57 D(25,7,13,14) 93.5539 estimate D2E/DX2 !
! D58 D(25,7,13,30) -20.8574 estimate D2E/DX2 !
! D59 D(6,7,25,39) 174.9593 estimate D2E/DX2 !
! D60 D(6,7,25,40) 58.3075 estimate D2E/DX2 !
! D61 D(6,7,25,43) -63.6536 estimate D2E/DX2 !
! D62 D(8,7,25,39) -67.8957 estimate D2E/DX2 !
! D63 D(8,7,25,40) 175.4525 estimate D2E/DX2 !
! D64 D(8,7,25,43) 53.4913 estimate D2E/DX2 !
! D65 D(13,7,25,39) 66.2894 estimate D2E/DX2 !
! D66 D(13,7,25,40) -50.3624 estimate D2E/DX2 !
! D67 D(13,7,25,43) -172.3235 estimate D2E/DX2 !
! D68 D(7,8,10,11) -38.7693 estimate D2E/DX2 !
! D69 D(7,8,10,27) 144.6613 estimate D2E/DX2 !
! D70 D(37,8,10,11) -159.3738 estimate D2E/DX2 !
! D71 D(37,8,10,27) 24.0568 estimate D2E/DX2 !
! D72 D(38,8,10,11) 79.1242 estimate D2E/DX2 !
! D73 D(38,8,10,27) -97.4453 estimate D2E/DX2 !
! D74 D(7,8,37,9) -61.5801 estimate D2E/DX2 !
! D75 D(7,8,37,41) -179.9936 estimate D2E/DX2 !
! D76 D(7,8,37,42) 61.9776 estimate D2E/DX2 !
! D77 D(10,8,37,9) 60.5943 estimate D2E/DX2 !
! D78 D(10,8,37,41) -57.8192 estimate D2E/DX2 !
! D79 D(10,8,37,42) -175.848 estimate D2E/DX2 !
! D80 D(38,8,37,9) 179.2789 estimate D2E/DX2 !
! D81 D(38,8,37,41) 60.8654 estimate D2E/DX2 !
! D82 D(38,8,37,42) -57.1634 estimate D2E/DX2 !
! D83 D(5,9,37,8) 30.4771 estimate D2E/DX2 !
! D84 D(5,9,37,41) 150.2001 estimate D2E/DX2 !
! D85 D(5,9,37,42) -94.1566 estimate D2E/DX2 !
! D86 D(26,9,37,8) -87.1638 estimate D2E/DX2 !
! D87 D(26,9,37,41) 32.5592 estimate D2E/DX2 !
! D88 D(26,9,37,42) 148.2025 estimate D2E/DX2 !
! D89 D(44,9,37,8) 156.1824 estimate D2E/DX2 !
! D90 D(44,9,37,41) -84.0946 estimate D2E/DX2 !
! D91 D(44,9,37,42) 31.5487 estimate D2E/DX2 !
! D92 D(8,10,11,12) 0.1672 estimate D2E/DX2 !
! D93 D(8,10,11,28) -175.0199 estimate D2E/DX2 !
! D94 D(27,10,11,12) 176.6747 estimate D2E/DX2 !
! D95 D(27,10,11,28) 1.4875 estimate D2E/DX2 !
! D96 D(10,11,12,13) 34.6557 estimate D2E/DX2 !
! D97 D(10,11,12,16) 172.038 estimate D2E/DX2 !
! D98 D(10,11,12,29) -78.9115 estimate D2E/DX2 !
! D99 D(28,11,12,13) -150.1582 estimate D2E/DX2 !
! D100 D(28,11,12,16) -12.7759 estimate D2E/DX2 !
! D101 D(28,11,12,29) 96.2746 estimate D2E/DX2 !
! D102 D(11,12,13,7) -25.5499 estimate D2E/DX2 !
! D103 D(11,12,13,14) 93.594 estimate D2E/DX2 !
! D104 D(11,12,13,30) -150.1261 estimate D2E/DX2 !
! D105 D(16,12,13,7) -165.4962 estimate D2E/DX2 !
! D106 D(16,12,13,14) -46.3523 estimate D2E/DX2 !
! D107 D(16,12,13,30) 69.9276 estimate D2E/DX2 !
! D108 D(29,12,13,7) 85.4347 estimate D2E/DX2 !
! D109 D(29,12,13,14) -155.4215 estimate D2E/DX2 !
! D110 D(29,12,13,30) -39.1415 estimate D2E/DX2 !
! D111 D(11,12,16,18) -48.8261 estimate D2E/DX2 !
! D112 D(13,12,16,18) 90.2753 estimate D2E/DX2 !
! D113 D(29,12,16,18) -157.8482 estimate D2E/DX2 !
! D114 D(7,13,14,1) 21.4357 estimate D2E/DX2 !
! D115 D(12,13,14,1) -100.992 estimate D2E/DX2 !
! D116 D(30,13,14,1) 140.4994 estimate D2E/DX2 !
! D117 D(2,15,17,19) -142.4257 estimate D2E/DX2 !
! D118 D(2,15,17,21) 41.5289 estimate D2E/DX2 !
! D119 D(12,16,18,20) -175.6658 estimate D2E/DX2 !
! D120 D(12,16,18,22) 5.9075 estimate D2E/DX2 !
! D121 D(15,17,21,31) 10.5887 estimate D2E/DX2 !
! D122 D(15,17,21,32) 130.0388 estimate D2E/DX2 !
! D123 D(15,17,21,33) -111.8743 estimate D2E/DX2 !
! D124 D(19,17,21,31) -165.3782 estimate D2E/DX2 !
! D125 D(19,17,21,32) -45.9281 estimate D2E/DX2 !
! D126 D(19,17,21,33) 72.1588 estimate D2E/DX2 !
! D127 D(16,18,22,34) 91.0517 estimate D2E/DX2 !
! D128 D(16,18,22,35) -152.0805 estimate D2E/DX2 !
! D129 D(16,18,22,36) -33.0128 estimate D2E/DX2 !
! D130 D(20,18,22,34) -87.3583 estimate D2E/DX2 !
! D131 D(20,18,22,35) 29.5095 estimate D2E/DX2 !
! D132 D(20,18,22,36) 148.5772 estimate D2E/DX2 !
! D133 D(7,25,43,42) -49.0326 estimate D2E/DX2 !
! D134 D(7,25,43,46) 72.3518 estimate D2E/DX2 !
! D135 D(7,25,43,47) -173.0352 estimate D2E/DX2 !
! D136 D(39,25,43,42) 71.7936 estimate D2E/DX2 !
! D137 D(39,25,43,46) -166.822 estimate D2E/DX2 !
! D138 D(39,25,43,47) -52.209 estimate D2E/DX2 !
! D139 D(40,25,43,42) -171.5688 estimate D2E/DX2 !
! D140 D(40,25,43,46) -50.1845 estimate D2E/DX2 !
! D141 D(40,25,43,47) 64.4285 estimate D2E/DX2 !
! D142 D(8,37,42,43) -59.2868 estimate D2E/DX2 !
! D143 D(8,37,42,45) 70.596 estimate D2E/DX2 !
! D144 D(9,37,42,43) 65.9741 estimate D2E/DX2 !
! D145 D(9,37,42,45) -164.1431 estimate D2E/DX2 !
! D146 D(41,37,42,43) -178.5245 estimate D2E/DX2 !
! D147 D(41,37,42,45) -48.6417 estimate D2E/DX2 !
! D148 D(37,42,43,25) 51.8745 estimate D2E/DX2 !
! D149 D(37,42,43,46) -70.1004 estimate D2E/DX2 !
! D150 D(37,42,43,47) 176.0554 estimate D2E/DX2 !
! D151 D(45,42,43,25) -78.7836 estimate D2E/DX2 !
! D152 D(45,42,43,46) 159.2414 estimate D2E/DX2 !
! D153 D(45,42,43,47) 45.3972 estimate D2E/DX2 !
! D154 D(37,42,45,48) 52.7085 estimate D2E/DX2 !
! D155 D(37,42,45,49) -69.5626 estimate D2E/DX2 !
! D156 D(37,42,45,50) 169.7588 estimate D2E/DX2 !
! D157 D(43,42,45,48) -177.3444 estimate D2E/DX2 !
! D158 D(43,42,45,49) 60.3845 estimate D2E/DX2 !
! D159 D(43,42,45,50) -60.2941 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 300 maximum allowed number of steps= 300.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.824622 2.972822 -4.105040
2 6 0 2.128241 2.130463 -3.323256
3 6 0 1.214790 2.690109 -2.503644
4 6 0 0.939932 4.006749 -2.520227
5 6 0 1.614579 4.836105 -3.332756
6 6 0 2.583272 4.282424 -4.067010
7 6 0 3.508718 5.005227 -4.997871
8 6 0 2.676630 6.104625 -5.658179
9 6 0 1.285896 6.299297 -3.498929
10 6 0 1.592944 5.482658 -6.501506
11 6 0 1.839033 4.375685 -7.219433
12 6 0 3.201067 3.731878 -7.193241
13 6 0 3.960235 3.798632 -5.854214
14 8 0 3.745178 2.642442 -5.051122
15 8 0 2.391876 0.793086 -3.375901
16 8 0 3.358056 2.483986 -7.824657
17 6 0 1.564945 -0.217165 -3.055552
18 6 0 2.583515 1.393743 -7.688634
19 8 0 1.963457 -1.214694 -2.501385
20 8 0 2.891478 0.362488 -8.240419
21 6 0 0.135295 -0.035935 -3.528990
22 6 0 1.312657 1.489651 -6.870154
23 1 0 0.635736 2.052210 -1.815980
24 1 0 0.136924 4.409119 -1.879548
25 6 0 4.684946 5.623813 -4.222524
26 1 0 0.232214 6.335383 -3.864212
27 1 0 0.613130 5.985124 -6.562704
28 1 0 1.062470 3.980492 -7.894137
29 1 0 3.765108 4.397103 -7.889664
30 1 0 5.057519 3.814307 -6.058810
31 1 0 0.003984 0.814472 -4.234771
32 1 0 -0.194387 -0.956569 -4.061776
33 1 0 -0.541432 0.111131 -2.657111
34 1 0 0.455258 1.766291 -7.523860
35 1 0 1.080638 0.488369 -6.441953
36 1 0 1.366741 2.190730 -6.013558
37 6 0 2.186635 7.034652 -4.523270
38 1 0 3.308356 6.676158 -6.376691
39 1 0 5.399467 6.073030 -4.951116
40 1 0 5.246888 4.832138 -3.671694
41 1 0 1.571319 7.856207 -4.964228
42 7 0 3.306507 7.664326 -3.826028
43 6 0 4.211034 6.695955 -3.230882
44 1 0 1.294634 6.816843 -2.511036
45 6 0 4.003538 8.667942 -4.610739
46 1 0 3.695394 6.209619 -2.371759
47 1 0 5.084524 7.217122 -2.773035
48 1 0 3.284156 9.418103 -5.010350
49 1 0 4.578861 8.231564 -5.456932
50 1 0 4.713430 9.226978 -3.959824
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343764 0.000000
3 C 2.288221 1.348837 0.000000
4 C 2.670710 2.361648 1.345126 0.000000
5 C 2.352116 2.753986 2.335071 1.342827 0.000000
6 C 1.332199 2.321887 2.617694 2.273566 1.335686
7 C 2.322887 3.601988 4.104028 3.705987 2.527642
8 C 3.498904 4.641827 4.873088 4.154991 2.853890
9 C 3.714900 4.256710 3.744581 2.516610 1.508833
10 C 3.682303 4.650272 4.891240 4.295965 3.234111
11 C 3.555117 4.506091 5.046733 4.798649 3.920284
12 C 3.202321 4.323456 5.198355 5.198591 4.317361
13 C 2.243031 3.541855 4.471310 4.503444 3.596693
14 O 1.360752 2.421183 3.590930 4.016985 3.507762
15 O 2.338838 1.364130 2.396885 3.628767 4.117287
16 O 3.789335 4.679747 5.740144 6.025206 5.361842
17 C 3.586674 2.429059 2.979841 4.303332 5.061111
18 C 3.923489 4.450456 5.517073 6.020099 5.635811
19 O 4.566027 3.448580 3.975927 5.320848 6.117603
20 O 4.890774 5.280791 6.414023 7.057603 6.762313
21 C 4.076387 2.950837 3.106117 4.243623 5.095445
22 C 3.483058 3.695444 4.529579 5.039501 4.878842
23 H 3.298264 2.122634 1.102316 2.099696 3.317953
24 H 3.773524 3.352896 2.122802 1.103265 2.116033
25 C 3.240735 4.421416 4.858307 4.420163 3.292313
26 H 4.252692 4.644233 4.013057 2.780233 2.107418
27 H 4.472669 5.258136 5.262612 4.512470 3.571513
28 H 4.298585 5.044941 5.544881 5.375371 4.673660
29 H 4.151683 5.354351 6.198965 6.079872 5.057955
30 H 3.084014 4.347327 5.354399 5.432598 4.508800
31 H 3.554055 2.659917 2.825043 3.742498 4.425063
32 H 4.955441 3.933164 4.208541 5.319547 6.112193
33 H 4.649311 3.413005 3.123939 4.170014 5.237391
34 H 4.331043 4.536140 5.160707 5.503717 5.322888
35 H 3.830816 3.676985 4.513971 5.270553 5.371686
36 H 2.525772 2.796648 3.548516 3.960234 3.774405
37 C 4.132845 5.049209 4.888602 3.838573 2.564796
38 H 4.371395 5.601739 5.939032 5.254283 3.939571
39 H 4.117883 5.375377 5.911497 5.483265 4.298191
40 H 3.084188 4.140823 4.712796 4.533984 3.648090
41 H 5.114335 5.982232 5.733250 4.603272 3.432869
42 N 4.724433 5.680205 5.555791 4.547930 3.332382
43 C 4.067925 5.018992 5.055013 4.293829 3.195465
44 H 4.433758 4.828743 4.127513 2.832406 2.168159
45 C 5.837805 6.921920 6.924699 5.956731 4.692903
46 H 3.773508 4.472229 4.307870 3.530899 2.672049
47 H 4.989537 5.909014 5.961649 5.248624 4.245356
48 H 6.524753 7.569156 7.472065 6.401473 5.157181
49 H 5.706079 6.912420 7.123665 6.301992 4.982794
50 H 6.534765 7.579508 7.555898 6.600191 5.410717
6 7 8 9 10
6 C 0.000000
7 C 1.498465 0.000000
8 C 2.420940 1.528742 0.000000
9 C 2.464483 2.976975 2.575733 0.000000
10 C 2.889305 2.481743 1.507454 3.126763 0.000000
11 C 3.240426 2.849475 2.475544 4.224736 1.342151
12 C 3.233897 2.556505 2.874261 4.889526 2.475841
13 C 2.307418 1.546953 2.646446 4.353479 2.976407
14 O 2.237866 2.375185 3.673830 4.672254 3.847408
15 O 3.562266 4.649758 5.788119 5.617534 5.692081
16 O 4.237285 3.790788 4.273991 6.128815 3.722685
17 C 4.722959 5.901206 6.926366 6.537487 6.660583
18 C 4.632563 4.597719 5.130675 6.580418 4.371468
19 O 5.749231 6.878059 8.002899 7.610141 7.809787
20 O 5.733954 5.696501 6.299703 7.765650 5.561128
21 C 4.993023 6.241066 6.978417 6.438940 6.435485
22 C 4.155919 4.548341 4.962589 5.873548 4.019772
23 H 3.719393 5.205648 5.945571 4.614409 5.885438
24 H 3.284153 4.631229 4.858282 2.741406 4.963363
25 C 2.498108 1.538611 2.515078 3.540256 3.843717
26 H 3.127817 3.713486 3.040845 1.115786 3.087725
27 H 3.606818 3.434142 2.256208 3.152465 1.102838
28 H 4.129274 3.927158 3.480943 4.974397 2.115969
29 H 4.002820 2.966145 3.013294 5.389192 2.797089
30 H 3.210654 2.223211 3.327866 5.191657 3.870743
31 H 4.325224 5.516150 6.095478 5.680499 5.427232
32 H 5.929795 7.080415 7.787920 7.426683 7.114104
33 H 5.399192 6.770159 7.435342 6.507011 6.941775
34 H 4.775896 5.118100 5.218851 6.118674 4.018821
35 H 4.721559 5.327565 5.890995 6.516932 5.020849
36 H 3.105508 3.679821 4.142545 4.817698 3.335574
37 C 2.817845 2.468140 1.546953 1.549630 2.583519
38 H 3.404458 2.175615 1.114445 3.537497 2.093480
39 H 3.452371 2.171939 2.813321 4.368239 4.152333
40 H 2.748329 2.193158 3.488778 4.227512 4.667153
41 H 3.821122 3.447134 2.184335 2.156974 2.827972
42 N 3.466757 2.912887 2.487205 2.460318 3.854109
43 C 3.028837 2.544417 2.931866 2.964055 4.361590
44 H 3.241130 3.790576 3.510225 1.115286 4.218162
45 C 4.641720 3.716208 3.070572 3.772556 4.419502
46 H 2.797279 2.895146 3.442304 2.661623 4.690797
47 H 4.067319 3.510775 3.919140 3.974783 5.394534
48 H 5.268427 4.418604 3.430438 4.000548 4.535578
49 H 4.637884 3.430043 2.860569 4.290810 4.190861
50 H 5.384949 4.511325 4.096590 4.531195 5.497046
11 12 13 14 15
11 C 0.000000
12 C 1.506755 0.000000
13 C 2.587723 1.540709 0.000000
14 O 3.367357 2.464062 1.424072 0.000000
15 O 5.283312 4.885015 4.199416 2.838646 0.000000
16 O 2.500450 1.407326 2.444087 2.804901 4.856344
17 C 6.205425 5.949143 5.449454 4.112550 1.344264
18 C 3.109080 2.468534 3.323243 3.140888 4.358575
19 O 7.316269 6.929197 6.353111 4.955117 2.231480
20 O 4.272681 3.541923 4.317789 4.012307 4.909028
21 C 5.998707 6.084580 5.894127 4.745719 2.408915
22 C 2.954363 2.949247 3.656938 3.248840 3.722865
23 H 6.003646 6.190084 5.514492 4.525831 2.665103
24 H 5.604700 6.171140 5.548727 5.118548 4.516589
25 C 4.317234 3.821842 2.553214 3.233931 5.413951
26 H 4.204734 5.164761 4.928829 5.233305 5.968219
27 H 2.127069 3.488855 4.060273 4.823705 6.346409
28 H 1.102022 2.264213 3.548436 4.131590 5.686944
29 H 2.039469 1.116097 2.130563 3.337147 5.937067
30 H 3.467109 2.177187 1.116305 2.027546 4.840602
31 H 4.995783 5.242628 5.213418 4.243164 2.537744
32 H 6.522157 6.581543 6.563966 5.426956 3.196947
33 H 6.683399 6.905982 6.639589 5.523934 3.096129
34 H 2.969250 3.392979 4.382122 4.207808 4.680083
35 H 4.036194 3.947278 4.426664 3.697866 3.348563
36 H 2.539926 2.670495 3.055642 2.605243 3.156191
37 C 3.802661 4.366478 3.922868 4.690330 6.349466
38 H 2.856799 3.057294 2.996345 4.268350 6.667474
39 H 4.550048 3.916769 2.838989 3.809935 6.277317
40 H 4.940473 4.218679 2.736239 2.992110 4.955051
41 H 4.155918 4.963332 4.791963 5.649474 7.285861
42 N 4.948114 5.178165 4.414124 5.187736 6.946445
43 C 5.188312 5.050354 3.916536 4.467803 6.178529
44 H 5.331475 5.922376 5.233724 5.466519 6.183654
45 C 5.469354 5.628322 5.025762 6.047093 8.132382
46 H 5.505391 5.443367 4.243877 4.461638 5.660944
47 H 6.194952 5.935702 4.737485 5.283108 6.991569
48 H 5.691609 6.091393 5.722556 6.791449 8.823746
49 H 5.047858 5.016000 4.493486 5.665509 8.027736
50 H 6.513237 6.552736 5.798531 6.744224 8.767047
16 17 18 19 20
16 O 0.000000
17 C 5.766787 0.000000
18 C 1.344264 5.009786 0.000000
19 O 6.630412 1.208709 5.839175 0.000000
20 O 2.211630 5.383171 1.209460 6.023723 0.000000
21 C 5.932027 1.516867 5.033925 2.405747 5.472920
22 C 2.466462 4.186652 1.514658 5.179109 2.375036
23 H 6.610723 2.747732 6.222177 3.592393 7.015479
24 H 7.030374 4.982443 6.987402 5.945602 8.026423
25 C 4.959286 6.724080 5.858620 7.558704 6.858684
26 H 6.347383 6.735428 6.676423 7.864996 7.867550
27 H 4.624404 7.188495 5.121612 8.375863 6.294413
28 H 2.741181 6.425318 3.007836 7.542116 4.068800
29 H 1.957022 7.035682 3.233689 7.985722 4.142991
30 H 2.788574 6.121307 3.825722 6.893428 4.622359
31 H 5.188869 2.211658 4.349564 3.310842 4.958541
32 H 6.214221 2.157418 5.137587 2.675395 5.359434
33 H 6.894924 2.168722 6.060248 2.838403 6.559068
34 H 3.005296 5.013111 2.166892 6.032097 2.901601
35 H 3.328812 3.492856 2.152337 4.382678 2.555282
36 H 2.707658 3.819299 2.218469 4.928320 3.259785
37 C 5.742817 7.424927 6.480501 8.496443 7.670187
38 H 4.435469 7.847761 5.490947 8.893385 6.596188
39 H 5.030490 7.606791 6.108954 8.421298 7.051228
40 H 5.131141 6.279474 5.920466 6.979593 6.811679
41 H 6.343126 8.295928 7.085928 9.407476 8.284447
42 N 6.544281 8.108303 7.400179 9.077194 8.542595
43 C 6.290550 7.404307 7.115745 8.256036 8.182267
44 H 7.160023 7.060229 7.607808 8.059343 8.776926
45 C 6.999088 9.344007 8.025202 10.309112 9.131912
46 H 6.612733 6.805141 7.259345 7.624751 8.323244
47 H 7.134574 8.230181 8.020592 8.995019 9.038127
48 H 7.483833 9.980747 8.488490 11.004341 9.622458
49 H 6.334914 9.286083 7.464429 10.237548 8.515716
50 H 7.889354 9.996124 8.933092 10.895775 10.011103
21 22 23 24 25
21 C 0.000000
22 C 3.857068 0.000000
23 H 2.746852 5.130241 0.000000
24 H 4.741220 5.900152 2.409953 0.000000
25 C 7.294728 5.955970 5.911337 5.258282 0.000000
26 H 6.380867 5.803806 4.764835 2.767393 4.523443
27 H 6.759061 4.559950 6.164391 4.964123 4.710273
28 H 6.003820 2.704704 6.390960 6.100462 5.413278
29 H 7.200198 3.937917 7.223651 7.020353 3.974775
30 H 6.741858 4.481774 6.376422 6.483232 2.604816
31 H 1.112907 3.018896 2.789562 4.299562 6.711283
32 H 1.113606 4.017731 3.845186 5.801939 8.193605
33 H 1.113445 4.804966 2.420953 4.420121 7.755979
34 H 4.394244 1.113101 5.717886 6.240524 6.608294
35 H 3.107076 1.113443 4.903383 6.089205 6.655050
36 H 3.556343 1.108239 4.263006 4.850128 5.099446
37 C 7.428983 6.084303 5.878727 4.252529 2.884870
38 H 7.951724 5.579084 7.023096 5.951617 2.764573
39 H 8.188614 6.433668 6.977765 6.316446 1.114981
40 H 7.060233 6.072935 5.695121 5.431617 1.116218
41 H 8.149109 6.650751 6.668820 4.843052 3.902356
42 N 8.332997 7.167200 6.532163 4.942815 2.494193
43 C 7.875206 6.982155 6.029019 4.863548 1.535394
44 H 7.024305 6.883401 4.859936 2.745215 3.980795
45 C 9.585977 7.992100 7.932256 6.367706 3.143525
46 H 7.281513 6.941980 5.191767 4.018306 2.178925
47 H 8.813239 7.988572 6.883603 5.758641 2.190734
48 H 10.074155 8.378904 8.454260 6.693050 4.120621
49 H 9.581951 7.623561 8.184692 6.865826 2.887106
50 H 10.341494 8.938764 8.526485 6.963026 3.612841
26 27 28 29 30
26 H 0.000000
27 H 2.747660 0.000000
28 H 4.740794 2.448095 0.000000
29 H 5.695835 3.770623 2.734563 0.000000
30 H 5.869894 4.971815 4.399598 2.315600 0.000000
31 H 5.538038 5.703155 4.953285 6.351342 6.153401
32 H 7.307092 7.422522 6.375049 7.680633 7.371019
33 H 6.387248 7.147760 6.706035 8.018445 7.525511
34 H 5.858274 4.329815 2.325618 4.243830 5.246098
35 H 6.446095 5.517922 3.782075 4.957867 5.198485
36 H 4.804684 3.907290 2.613887 3.760322 4.032356
37 C 2.177865 2.781495 4.685551 4.558602 4.579354
38 H 3.986393 2.788614 3.822730 2.773410 3.369096
39 H 5.286841 5.051135 5.643548 3.756983 2.538847
40 H 5.238680 5.582027 6.005304 4.491792 2.601954
41 H 2.305676 2.640872 4.885126 5.033516 5.448730
42 N 3.349451 4.190870 5.929237 5.234329 4.782678
43 C 4.045013 4.954920 6.247651 5.214194 4.125240
44 H 1.786512 4.191923 6.089053 6.394374 5.980069
45 C 4.496779 4.743685 6.434498 5.389644 5.173544
46 H 3.773175 5.207184 6.511371 5.808386 4.602961
47 H 5.051044 5.989388 7.271752 5.989429 4.730348
48 H 4.486774 4.618390 6.543679 5.807943 5.970479
49 H 5.002559 4.690015 6.031301 4.613401 4.483696
50 H 5.334019 5.839269 7.505594 6.298464 5.815595
31 32 33 34 35
31 H 0.000000
32 H 1.790493 0.000000
33 H 1.811402 1.798196 0.000000
34 H 3.453652 4.452194 5.236238 0.000000
35 H 2.477333 3.062479 4.135027 1.787375 0.000000
36 H 2.629691 4.018963 4.385384 1.814376 1.778598
37 C 6.598321 8.351159 7.672030 6.305302 6.910745
38 H 7.061591 8.711289 8.470875 5.793355 6.576908
39 H 7.568145 9.027590 8.723588 7.043594 7.215492
40 H 6.629234 7.954166 7.538033 6.870103 6.625730
41 H 7.250840 9.033115 8.353006 6.699581 7.530570
42 N 7.615394 9.307613 8.557088 7.522659 7.955622
43 C 7.300610 8.869005 8.140949 7.539038 7.657968
44 H 6.376951 8.065229 6.954067 7.165266 7.453019
45 C 8.821269 10.514521 9.883948 8.289110 8.877055
46 H 6.797421 8.327113 7.431264 7.535635 7.492405
47 H 8.303161 9.815140 9.064211 8.585569 8.646860
48 H 9.240320 10.983345 10.334050 8.536429 9.308337
49 H 8.799797 10.447590 9.999892 7.942043 8.553648
50 H 9.644933 11.304941 10.602325 9.300335 9.783733
36 37 38 39 40
36 H 0.000000
37 C 5.133884 0.000000
38 H 4.901102 2.195893 0.000000
39 H 5.697711 3.380837 2.601687 0.000000
40 H 5.245656 3.865410 3.804645 1.788858 0.000000
41 H 5.765464 1.117144 2.530783 4.223104 4.932083
42 N 6.205500 1.461762 2.735390 2.859812 3.436595
43 C 6.010852 2.425525 3.272817 2.181654 2.177412
44 H 5.802911 2.211830 4.360981 4.832898 4.572362
45 C 7.132663 2.444672 2.751194 2.966149 4.140183
46 H 5.902270 2.754275 4.050548 3.094447 2.448350
47 H 7.041840 3.390336 4.053856 2.480357 2.553840
48 H 7.544390 2.668827 3.063615 3.958227 5.164823
49 H 6.864344 2.833208 2.208943 2.364004 3.897362
50 H 8.057725 3.392412 3.784463 3.376491 4.436464
41 42 43 44 45
41 H 0.000000
42 N 2.084033 0.000000
43 C 3.364338 1.452622 0.000000
44 H 2.678616 2.548542 3.006357 0.000000
45 C 2.588350 1.452194 2.415739 3.895315 0.000000
46 H 3.734145 2.093395 1.113777 2.480276 3.339362
47 H 4.189554 2.114268 1.115448 3.819965 2.578869
48 H 2.318503 2.116330 3.381671 4.119626 1.113526
49 H 3.070661 2.144876 2.729229 4.633129 1.112414
50 H 3.572212 2.106944 2.681387 4.426726 1.113624
46 47 48 49 50
46 H 0.000000
47 H 1.762319 0.000000
48 H 4.174404 3.618179 0.000000
49 H 3.793029 2.913433 1.812063 0.000000
50 H 3.558483 2.363409 1.784085 1.802856 0.000000
Stoichiometry C21H23NO5
Framework group C1[X(C21H23NO5)]
Deg. of freedom 144
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.595843 -0.586667 -0.629155
2 6 0 -1.550767 -1.487505 -0.342256
3 6 0 -1.185341 -2.517007 0.448914
4 6 0 0.037672 -2.604188 1.002089
5 6 0 0.974355 -1.678316 0.740235
6 6 0 0.629062 -0.718669 -0.122266
7 6 0 1.514045 0.384938 -0.616486
8 6 0 2.386297 0.795964 0.569806
9 6 0 2.324649 -1.637323 1.412249
10 6 0 1.519953 1.373972 1.659657
11 6 0 0.476493 2.161289 1.355206
12 6 0 0.149112 2.479146 -0.080795
13 6 0 0.415150 1.358466 -1.104067
14 8 0 -0.739334 0.560727 -1.346471
15 8 0 -2.798222 -1.335205 -0.872834
16 8 0 -1.049188 3.165273 -0.352590
17 6 0 -3.957267 -1.814443 -0.389108
18 6 0 -2.279369 2.879751 0.108040
19 8 0 -4.828289 -2.228759 -1.117558
20 8 0 -3.231173 3.518378 -0.277990
21 6 0 -4.107160 -1.701019 1.116068
22 6 0 -2.444847 1.779398 1.135672
23 1 0 -1.917443 -3.304358 0.692234
24 1 0 0.269513 -3.429150 1.696987
25 6 0 2.395740 -0.104913 -1.778374
26 1 0 2.118699 -1.535063 2.504086
27 1 0 1.792742 1.185303 2.711437
28 1 0 -0.096854 2.642359 2.164093
29 1 0 0.904335 3.270636 -0.301820
30 1 0 0.666761 1.818315 -2.089647
31 1 0 -3.324631 -1.071586 1.595676
32 1 0 -5.090950 -1.236078 1.352934
33 1 0 -4.090640 -2.712979 1.580207
34 1 0 -2.380314 2.201555 2.163588
35 1 0 -3.461486 1.337090 1.032892
36 1 0 -1.727624 0.940691 1.033907
37 6 0 3.214071 -0.449225 0.966486
38 1 0 3.064494 1.627724 0.269455
39 1 0 2.972629 0.759882 -2.181501
40 1 0 1.761342 -0.482912 -2.615391
41 1 0 3.868639 -0.191467 1.834306
42 7 0 4.092200 -0.877016 -0.121004
43 6 0 3.362016 -1.211267 -1.331465
44 1 0 2.856239 -2.609038 1.281696
45 6 0 5.204444 0.022198 -0.372395
46 1 0 2.796003 -2.154277 -1.155789
47 1 0 4.074055 -1.462323 -2.152559
48 1 0 5.767533 0.217047 0.568299
49 1 0 4.884132 0.993330 -0.810309
50 1 0 5.922287 -0.456375 -1.076545
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3149093 0.1698307 0.1310917
Standard basis: 6-311+G(d,p) (5D, 7F)
There are 759 symmetry adapted cartesian basis functions of A symmetry.
There are 732 symmetry adapted basis functions of A symmetry.
732 basis functions, 1156 primitive gaussians, 759 cartesian basis functions
98 alpha electrons 98 beta electrons
nuclear repulsion energy 2733.8024911944 Hartrees.
NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model : C-PCM.
Atomic radii : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : On-the-fly selection.
Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm : GePol (No added spheres)
Default sphere list used, NSphG= 50.
Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
Smoothing algorithm: Karplus/York (Gamma=1.0000).
Polarization charges: spherical gaussians, with
point-specific exponents (IZeta= 3).
Self-potential: point-specific (ISelfS= 7).
Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
Cavity 1st derivative terms included.
Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 732 RedAO= T EigKep= 1.10D-06 NBF= 732
NBsUse= 726 1.00D-06 EigRej= 7.72D-07 NBFU= 726
ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial
guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Inv3: Mode=1 IEnd= 28811403.
Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 743.
Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3089 1542.
Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 743.
Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2842 1237.
Error on total polarization charges = 0.01609
SCF Done: E(RB3LYP) = -1245.23088318 A.U. after 16 cycles
NFock= 16 Conv=0.40D-08 -V/T= 2.0036
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.19246 -19.18267 -19.17084 -19.13377 -19.11955
Alpha occ. eigenvalues -- -0.25386 -0.23859 -0.21999
Alpha virt. eigenvalues -- -0.03686 -0.02325 -0.01337 -0.01257 -0.00830
Alpha virt. eigenvalues -- -0.00190 0.00076 0.00683 0.01090 0.01548
Alpha virt. eigenvalues -- 0.01900 0.02550 0.02846 0.03343 0.03874
Alpha virt. eigenvalues -- 50.00316 50.01547 50.03334
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 12.976191 2.239209 -6.164291 1.832605 0.821559 -2.507580
2 C 2.239209 17.993967 -7.917904 -3.822842 0.456496 -2.095967
3 C -6.164291 -7.917904 21.893694 -1.233106 -3.004010 2.578890
4 C 1.832605 -3.822842 -1.233106 17.383383 -0.543667 -3.399185
5 C 0.821559 0.456496 -3.004010 -0.543667 9.487096 0.944284
6 C -2.507580 -2.095967 2.578890 -3.399185 0.944284 12.005311
7 C -2.977604 -0.926495 0.626327 -3.725519 -0.219299 -0.309521
8 C -0.596794 -0.759087 0.788651 -1.329216 1.137948 0.246818
9 C -1.082131 -0.699279 0.693724 -1.458753 -1.956263 -0.611458
10 C 0.029562 0.131012 -0.187849 0.211642 -0.983676 -0.535087
11 C -0.124793 0.245601 -0.529667 0.115767 0.732140 0.267550
12 C -0.354738 0.109700 0.841673 -0.006548 -0.583706 -0.009112
13 C 1.394213 0.829136 -1.171857 0.944467 -0.690296 -1.664912
14 O 0.377055 -0.324787 -0.028262 -0.075602 0.100231 -0.262744
15 O -0.483156 0.115338 0.366108 -0.160223 -0.036531 0.190923
16 O 0.057140 -0.029899 -0.007032 0.002048 0.027513 0.015534
17 C 0.409493 0.444779 -0.567548 -0.709498 -0.128423 0.002156
18 C -0.292945 0.015547 -0.030854 -0.039107 -0.014686 0.053080
19 O 0.038588 -0.007843 -0.076297 -0.002350 0.002165 -0.006352
20 O 0.004768 0.002408 -0.003278 -0.000549 0.001181 -0.000598
21 C 0.258754 0.269599 -0.657576 0.264347 0.045618 -0.179558
22 C 0.067451 -0.031537 0.196090 0.059924 -0.049913 -0.045686
23 H 0.035407 -0.003300 0.385184 -0.028861 0.004107 -0.017330
24 H -0.005873 -0.037564 0.049398 0.397096 -0.083150 0.038894
25 C -0.135437 -0.254056 -0.031338 0.025593 -0.388470 0.654120
26 H 0.010523 0.017425 -0.013075 0.023281 -0.008318 -0.002615
27 H -0.005335 0.000907 0.000300 0.003310 -0.004168 -0.010225
28 H -0.010868 -0.003886 0.002896 -0.004949 -0.006014 0.007981
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7 8 9 10 11 12
1 C -2.977604 -0.596794 -1.082131 0.029562 -0.124793 -0.354738
2 C -0.926495 -0.759087 -0.699279 0.131012 0.245601 0.109700
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6 C -0.309521 0.246818 -0.611458 -0.535087 0.267550 -0.009112
7 C 23.085339 2.070449 2.450561 -1.524786 0.769531 -2.083900
8 C 2.070449 14.624925 -1.660335 -2.061039 -0.260975 -0.183036
9 C 2.450561 -1.660335 11.145142 0.678171 0.006460 0.298970
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26 H -0.022199 -0.027937 0.325451 -0.021824 0.018392 -0.005598
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29 H -0.055445 -0.006537 0.004021 0.061180 -0.119748 0.456093
30 H -0.207179 -0.095450 0.003221 -0.003501 -0.012651 0.026079
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32 H 0.000731 -0.000006 0.000091 -0.000249 0.000066 0.000046
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34 H -0.004927 -0.002090 -0.000271 0.012829 -0.034761 0.011705
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36 H 0.083958 0.004214 0.005188 -0.087476 0.095264 -0.018911
37 C -3.543724 -2.470472 -1.422924 -0.191712 1.358195 -1.033664
38 H -0.182049 0.237177 0.021168 0.066736 0.044906 0.012907
39 H -0.052711 -0.120141 0.010193 -0.005659 0.001219 0.010424
40 H -0.132072 0.022961 -0.008665 -0.004170 -0.005850 0.002319
41 H 0.075118 -0.061560 0.081209 0.027867 -0.009569 0.007874
42 N 0.427342 0.931239 -0.160628 -0.084937 -0.179270 0.055854
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44 H 0.002381 -0.000023 0.409217 0.008529 -0.000697 -0.000906
45 C 0.333148 0.174242 -0.048444 -0.076621 -0.074507 0.024891
46 H 0.089208 -0.025483 0.045820 0.001512 -0.003165 0.004281
47 H -0.024895 0.011979 -0.016192 0.000435 -0.000767 -0.000194
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50 H -0.024885 0.010704 0.004614 0.005200 -0.000170 -0.000339
13 14 15 16 17 18
1 C 1.394213 0.377055 -0.483156 0.057140 0.409493 -0.292945
2 C 0.829136 -0.324787 0.115338 -0.029899 0.444779 0.015547
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4 C 0.944467 -0.075602 -0.160223 0.002048 -0.709498 -0.039107
5 C -0.690296 0.100231 -0.036531 0.027513 -0.128423 -0.014686
6 C -1.664912 -0.262744 0.190923 0.015534 0.002156 0.053080
7 C -5.704729 0.379361 0.106390 0.245715 0.051604 -0.005774
8 C -3.657590 -0.038269 0.015566 0.124269 0.013356 -0.204825
9 C 0.163727 0.018045 0.011175 -0.009080 -0.042673 0.031556
10 C 2.611824 -0.099838 -0.009856 -0.092721 -0.033702 0.133022
11 C -1.567223 0.103084 -0.005328 0.119504 0.020753 -0.060893
12 C 1.075677 -0.212537 -0.002246 -0.009999 -0.005244 -0.135194
13 C 12.964846 0.072450 -0.081838 -0.278986 -0.061308 0.268216
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16 O -0.278986 0.004732 -0.000150 8.108711 0.003237 -0.035532
17 C -0.061308 -0.013257 0.109938 0.003237 5.891878 -0.044394
18 C 0.268216 0.061326 0.009107 -0.035532 -0.044394 5.884625
19 O 0.001166 -0.000155 -0.041440 0.000024 0.519371 0.002253
20 O -0.013031 -0.002000 -0.000342 -0.078703 -0.001531 0.481625
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31 H -0.007513 -0.000431 -0.000182 0.000062 -0.053086 0.002139
32 H -0.000689 -0.000055 0.005305 0.000009 -0.025996 0.000516
33 H 0.000460 0.000134 0.006013 0.000005 -0.028776 0.000218
34 H 0.004929 0.001082 0.000043 0.001202 -0.003937 -0.073943
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36 H -0.039006 0.033100 0.006811 0.002118 0.012818 0.002676
37 C 0.284642 -0.016581 -0.013362 0.021681 -0.000972 -0.047609
38 H 0.079349 -0.000429 -0.000029 -0.001609 -0.000012 0.000543
39 H 0.040532 -0.003579 -0.000020 -0.000054 0.000019 0.000249
40 H -0.001646 0.003190 -0.000305 0.000143 -0.000293 0.000743
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42 N -0.179811 -0.001996 0.000478 0.000285 -0.000851 -0.000595
43 C -0.419829 0.033181 0.001908 -0.001591 0.000687 0.007206
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45 C 0.000447 0.000225 0.000082 0.000077 -0.000230 -0.000285
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19 20 21 22 23 24
1 C 0.038588 0.004768 0.258754 0.067451 0.035407 -0.005873
2 C -0.007843 0.002408 0.269599 -0.031537 -0.003300 -0.037564
3 C -0.076297 -0.003278 -0.657576 0.196090 0.385184 0.049398
4 C -0.002350 -0.000549 0.264347 0.059924 -0.028861 0.397096
5 C 0.002165 0.001181 0.045618 -0.049913 0.004107 -0.083150
6 C -0.006352 -0.000598 -0.179558 -0.045686 -0.017330 0.038894
7 C -0.001587 -0.004727 -0.051743 -0.120428 -0.004928 -0.007693
8 C -0.000114 0.001189 -0.015337 0.080158 -0.000254 0.006624
9 C 0.000325 -0.000385 -0.012370 -0.036456 -0.002766 -0.000677
10 C -0.000034 0.002758 0.017220 0.071836 0.000255 -0.002135
11 C -0.000046 0.017474 0.000383 -0.306562 -0.000027 -0.001531
12 C -0.000774 -0.026784 -0.023198 0.187139 -0.000287 0.000412
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14 O -0.000155 -0.002000 -0.001529 -0.073873 -0.000939 0.000281
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16 O 0.000024 -0.078703 -0.001979 -0.126536 0.000005 0.000002
17 C 0.519371 -0.001531 -0.016246 0.058287 0.007769 -0.001294
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19 O 7.978547 0.000044 -0.114393 -0.001311 -0.001463 0.000011
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22 C -0.001311 -0.109040 -0.002771 5.791497 0.000012 0.000035
23 H -0.001463 -0.000001 -0.002858 0.000012 0.530194 -0.009280
24 H 0.000011 0.000000 -0.000166 0.000035 -0.009280 0.531577
25 C 0.000648 -0.000289 0.004790 -0.027428 -0.001633 -0.000686
26 H 0.000000 0.000000 0.000021 -0.000260 0.000026 0.000924
27 H 0.000000 -0.000007 0.000010 0.000059 0.000000 0.000000
28 H 0.000000 -0.001231 -0.000044 0.003228 0.000000 0.000001
29 H 0.000000 0.000617 -0.000022 -0.010519 0.000000 0.000000
30 H 0.000002 -0.000421 0.000031 -0.006246 -0.000002 0.000000
31 H 0.012710 0.000127 0.373292 0.002389 -0.001603 0.000009
32 H -0.007919 0.000017 0.403880 0.000091 0.000147 -0.000003
33 H -0.008056 0.000003 0.421013 -0.001141 0.001152 0.000022
34 H 0.000019 -0.004224 0.003185 0.468864 -0.000001 0.000001
35 H -0.000262 -0.006939 0.002530 0.372735 0.000004 0.000000
36 H -0.000025 0.013778 -0.018614 0.304467 -0.000339 -0.000013
37 C 0.000036 0.000559 0.010540 -0.008675 0.001973 -0.004115
38 H 0.000000 0.000004 0.000018 -0.001683 0.000000 -0.000002
39 H 0.000000 -0.000001 -0.000009 -0.000069 0.000000 -0.000001
40 H 0.000001 0.000000 -0.000004 -0.000250 0.000000 0.000009
41 H 0.000000 0.000000 -0.000009 0.000123 -0.000001 -0.000010
42 N 0.000002 -0.000004 -0.000292 0.001956 -0.000028 0.000975
43 C -0.000093 -0.000023 0.000226 -0.008265 -0.000269 0.000438
44 H 0.000000 0.000000 0.000043 -0.000007 0.000012 0.001611
45 C 0.000000 0.000003 0.000003 0.000414 0.000009 0.000117
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25 26 27 28 29 30
1 C -0.135437 0.010523 -0.005335 -0.010868 -0.009902 0.018579
2 C -0.254056 0.017425 0.000907 -0.003886 -0.004782 0.006879
3 C -0.031338 -0.013075 0.000300 0.002896 -0.002393 0.004068
4 C 0.025593 0.023281 0.003310 -0.004949 -0.001848 0.002658
5 C -0.388470 -0.008318 -0.004168 -0.006014 -0.002031 -0.003965
6 C 0.654120 -0.002615 -0.010225 0.007981 -0.028617 0.025871
7 C -3.958390 -0.022199 0.028102 -0.001043 -0.055445 -0.207179
8 C -0.540004 -0.027937 -0.126588 0.048889 -0.006537 -0.095450
9 C -0.346818 0.325451 0.010582 0.006522 0.004021 0.003221
10 C 0.118979 -0.021824 0.387569 -0.099427 0.061180 -0.003501
11 C -0.130517 0.018392 0.038444 0.438278 -0.119748 -0.012651
12 C -0.702429 -0.005598 0.000578 -0.001299 0.456093 0.026079
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16 O -0.013423 0.000005 -0.000022 -0.004520 -0.078718 -0.006753
17 C -0.031432 0.000143 -0.000028 0.000023 0.000199 -0.000839
18 C 0.076761 0.000192 0.000438 0.001125 0.005866 0.008453
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24 H -0.000686 0.000924 0.000000 0.000001 0.000000 0.000000
25 C 12.315996 0.009476 0.006559 -0.000785 0.008125 0.096293
26 H 0.009476 0.510948 0.001649 -0.000026 0.000000 -0.000004
27 H 0.006559 0.001649 0.507483 -0.008267 -0.000503 0.000068
28 H -0.000785 -0.000026 -0.008267 0.499441 0.001337 -0.000156
29 H 0.008125 0.000000 -0.000503 0.001337 0.507945 -0.010628
30 H 0.096293 -0.000004 0.000068 -0.000156 -0.010628 0.489823
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33 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000
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35 H -0.000136 0.000000 -0.000008 0.000328 0.000086 0.000004
36 H -0.000693 0.000009 0.000039 -0.003308 0.000655 -0.000303
37 C -0.964354 0.030813 0.021263 -0.003887 0.003011 -0.018264
38 H -0.033570 -0.000009 0.001792 -0.000856 0.003879 0.000667
39 H 0.399928 0.000044 0.000027 -0.000011 -0.000042 0.004402
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41 H -0.006294 -0.007845 0.003175 0.000035 -0.000026 0.000027
42 N 0.612456 0.011822 0.002213 0.000398 -0.000103 0.001745
43 C -1.332930 -0.010021 -0.000866 -0.000408 0.000504 0.005590
44 H -0.012612 -0.028918 -0.000222 0.000000 0.000000 -0.000003
45 C -0.028140 0.003182 -0.000041 0.000137 -0.000464 -0.000430
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47 H -0.088250 0.000011 -0.000002 0.000000 0.000000 -0.000069
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31 32 33 34 35 36
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2 C -0.065951 -0.014763 0.022036 0.003993 -0.002130 0.000305
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4 C -0.020821 -0.002397 -0.003431 0.002429 -0.007337 -0.036231
5 C -0.006161 0.000238 -0.000840 0.000038 0.002161 0.025730
6 C 0.038330 0.001600 -0.006705 -0.009869 0.012049 0.024487
7 C 0.005564 0.000731 -0.000395 -0.004927 0.000707 0.083958
8 C 0.002052 -0.000006 -0.000142 -0.002090 0.000151 0.004214
9 C 0.002206 0.000091 -0.000207 -0.000271 0.000500 0.005188
10 C -0.000038 -0.000249 0.000013 0.012829 0.002051 -0.087476
11 C -0.003412 0.000066 0.000042 -0.034761 0.015606 0.095264
12 C 0.003762 0.000046 -0.000004 0.011705 -0.021111 -0.018911
13 C -0.007513 -0.000689 0.000460 0.004929 0.002736 -0.039006
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17 C -0.053086 -0.025996 -0.028776 -0.003937 0.003479 0.012818
18 C 0.002139 0.000516 0.000218 -0.073943 -0.006723 0.002676
19 O 0.012710 -0.007919 -0.008056 0.000019 -0.000262 -0.000025
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30 H 0.000000 0.000000 0.000000 0.000026 0.000004 -0.000303
31 H 0.517920 -0.024638 -0.024808 -0.000486 -0.001452 0.001773
32 H -0.024638 0.470980 -0.015785 -0.000037 -0.000512 0.000055
33 H -0.024808 -0.015785 0.465420 0.000000 0.000192 0.000157
34 H -0.000486 -0.000037 0.000000 0.457448 -0.017872 -0.027699
35 H -0.001452 -0.000512 0.000192 -0.017872 0.482078 -0.017240
36 H 0.001773 0.000055 0.000157 -0.027699 -0.017240 0.566858
37 C -0.001463 -0.000034 0.000076 0.000187 0.000063 0.003798
38 H 0.000000 0.000000 0.000000 0.000003 0.000002 -0.000048
39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
40 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000007
41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
42 N 0.000010 0.000000 0.000000 0.000002 -0.000003 0.000079
43 C 0.000017 0.000000 -0.000004 0.000009 -0.000005 0.001064
44 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000016
45 C 0.000001 0.000000 0.000000 0.000003 0.000000 -0.000085
46 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000002
47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
50 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 38 39 40 41 42
1 C 0.727598 -0.002997 0.013711 0.019693 -0.004655 -0.076069
2 C 0.673007 0.002522 0.000822 -0.010783 -0.002749 -0.110548
3 C -1.239920 -0.004282 0.001201 0.004789 0.004103 0.079412
4 C 1.670994 0.009203 0.007037 -0.008553 -0.011167 -0.313879
5 C 0.679494 0.004638 0.007992 -0.011481 -0.058086 0.047210
6 C 0.060484 0.017675 0.045917 -0.006900 -0.030819 -0.126068
7 C -3.543724 -0.182049 -0.052711 -0.132072 0.075118 0.427342
8 C -2.470472 0.237177 -0.120141 0.022961 -0.061560 0.931239
9 C -1.422924 0.021168 0.010193 -0.008665 0.081209 -0.160628
10 C -0.191712 0.066736 -0.005659 -0.004170 0.027867 -0.084937
11 C 1.358195 0.044906 0.001219 -0.005850 -0.009569 -0.179270
12 C -1.033664 0.012907 0.010424 0.002319 0.007874 0.055854
13 C 0.284642 0.079349 0.040532 -0.001646 0.001345 -0.179811
14 O -0.016581 -0.000429 -0.003579 0.003190 -0.000018 -0.001996
15 O -0.013362 -0.000029 -0.000020 -0.000305 0.000005 0.000478
16 O 0.021681 -0.001609 -0.000054 0.000143 -0.000009 0.000285
17 C -0.000972 -0.000012 0.000019 -0.000293 0.000009 -0.000851
18 C -0.047609 0.000543 0.000249 0.000743 -0.000003 -0.000595
19 O 0.000036 0.000000 0.000000 0.000001 0.000000 0.000002
20 O 0.000559 0.000004 -0.000001 0.000000 0.000000 -0.000004
21 C 0.010540 0.000018 -0.000009 -0.000004 -0.000009 -0.000292
22 C -0.008675 -0.001683 -0.000069 -0.000250 0.000123 0.001956
23 H 0.001973 0.000000 0.000000 0.000000 -0.000001 -0.000028
24 H -0.004115 -0.000002 -0.000001 0.000009 -0.000010 0.000975
25 C -0.964354 -0.033570 0.399928 0.526335 -0.006294 0.612456
26 H 0.030813 -0.000009 0.000044 0.000004 -0.007845 0.011822
27 H 0.021263 0.001792 0.000027 0.000020 0.003175 0.002213
28 H -0.003887 -0.000856 -0.000011 -0.000003 0.000035 0.000398
29 H 0.003011 0.003879 -0.000042 -0.000020 -0.000026 -0.000103
30 H -0.018264 0.000667 0.004402 0.003882 0.000027 0.001745
31 H -0.001463 0.000000 0.000000 -0.000001 0.000000 0.000010
32 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000
33 H 0.000076 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 0.000187 0.000003 0.000000 0.000000 0.000000 0.000002
35 H 0.000063 0.000002 0.000000 0.000000 0.000000 -0.000003
36 H 0.003798 -0.000048 0.000001 0.000007 0.000002 0.000079
37 C 13.229889 0.112350 0.013078 -0.032215 0.365963 -1.544791
38 H 0.112350 0.505622 0.002926 -0.000409 -0.006731 -0.056791
39 H 0.013078 0.002926 0.508997 -0.026990 -0.000132 -0.012011
40 H -0.032215 -0.000409 -0.026990 0.515637 0.000069 0.018632
41 H 0.365963 -0.006731 -0.000132 0.000069 0.521785 -0.043383
42 N -1.544791 -0.056791 -0.012011 0.018632 -0.043383 7.703951
43 C 0.228837 0.008166 -0.016901 -0.029476 0.012683 -0.289386
44 H -0.008146 -0.000052 -0.000036 -0.000043 -0.000167 -0.016648
45 C -0.616404 -0.020887 -0.001277 0.000750 -0.023818 0.474141
46 H -0.049550 -0.000418 0.004508 -0.003424 0.000553 -0.015473
47 H 0.008703 -0.000142 -0.006696 -0.001050 -0.000348 -0.062174
48 H 0.025036 0.000346 -0.000300 0.000025 0.007906 -0.054813
49 H 0.039852 0.006768 0.000528 -0.000298 -0.002138 -0.128539
50 H 0.034748 -0.000222 0.000756 -0.000020 0.000131 -0.060629
43 44 45 46 47 48
1 C -0.011466 -0.002960 0.016623 0.007610 0.005925 -0.000508
2 C 0.002264 0.008578 -0.014317 -0.012127 -0.000309 -0.000111
3 C 0.040842 -0.011591 0.006125 0.008216 -0.001036 0.000132
4 C 0.134526 -0.011847 -0.053188 -0.025279 0.001379 -0.000285
5 C 0.004523 -0.030818 0.005780 -0.005195 0.005112 -0.005293
6 C 0.085192 0.009878 -0.043745 -0.030400 0.007533 -0.007941
7 C 0.244588 0.002381 0.333148 0.089208 -0.024895 -0.000650
8 C -0.378424 -0.000023 0.174242 -0.025483 0.011979 -0.027460
9 C 0.164952 0.409217 -0.048444 0.045820 -0.016192 0.023050
10 C -0.102099 0.008529 -0.076621 0.001512 0.000435 0.008092
11 C 0.085302 -0.000697 -0.074507 -0.003165 -0.000767 -0.000300
12 C -0.106465 -0.000906 0.024891 0.004281 -0.000194 0.000466
13 C -0.419829 0.002539 0.000447 0.010559 0.003222 -0.000332
14 O 0.033181 0.000135 0.000225 -0.000556 -0.000063 0.000001
15 O 0.001908 -0.000027 0.000082 0.000083 0.000000 0.000000
16 O -0.001591 0.000001 0.000077 0.000001 0.000000 -0.000001
17 C 0.000687 -0.000007 -0.000230 -0.000096 -0.000009 0.000000
18 C 0.007206 -0.000010 -0.000285 0.000071 -0.000005 0.000001
19 O -0.000093 0.000000 0.000000 0.000000 0.000000 0.000000
20 O -0.000023 0.000000 0.000003 0.000000 0.000000 0.000000
21 C 0.000226 0.000043 0.000003 -0.000041 0.000001 0.000000
22 C -0.008265 -0.000007 0.000414 -0.000046 0.000009 0.000002
23 H -0.000269 0.000012 0.000009 -0.000004 0.000000 0.000000
24 H 0.000438 0.001611 0.000117 0.000039 -0.000001 0.000000
25 C -1.332930 -0.012612 -0.028140 -0.083899 -0.088250 -0.004935
26 H -0.010021 -0.028918 0.003182 0.000041 0.000011 -0.000103
27 H -0.000866 -0.000222 -0.000041 0.000019 -0.000002 -0.000003
28 H -0.000408 0.000000 0.000137 0.000001 0.000000 0.000000
29 H 0.000504 0.000000 -0.000464 0.000004 0.000000 0.000002
30 H 0.005590 -0.000003 -0.000430 0.000072 -0.000069 0.000003
31 H 0.000017 -0.000002 0.000001 0.000001 0.000000 0.000000
32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
33 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 0.000009 0.000000 0.000003 0.000000 0.000000 0.000000
35 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000
36 H 0.001064 0.000016 -0.000085 0.000002 0.000000 0.000000
37 C 0.228837 -0.008146 -0.616404 -0.049550 0.008703 0.025036
38 H 0.008166 -0.000052 -0.020887 -0.000418 -0.000142 0.000346
39 H -0.016901 -0.000036 -0.001277 0.004508 -0.006696 -0.000300
40 H -0.029476 -0.000043 0.000750 -0.003424 -0.001050 0.000025
41 H 0.012683 -0.000167 -0.023818 0.000553 -0.000348 0.007906
42 N -0.289386 -0.016648 0.474141 -0.015473 -0.062174 -0.054813
43 C 7.779394 0.006572 -0.307044 0.400129 0.500164 0.021647
44 H 0.006572 0.484130 -0.002199 -0.004150 -0.000310 0.000018
45 C -0.307044 -0.002199 5.251417 0.018634 -0.008446 0.396751
46 H 0.400129 -0.004150 0.018634 0.510918 -0.026095 -0.000408
47 H 0.500164 -0.000310 -0.008446 -0.026095 0.516130 0.000342
48 H 0.021647 0.000018 0.396751 -0.000408 0.000342 0.530237
49 H 0.005588 0.000171 0.387858 -0.001870 -0.000761 -0.040489
50 H 0.002844 -0.000138 0.409821 0.000934 0.005135 -0.020982
49 50
1 C 0.002781 -0.000567
2 C 0.000803 0.000041
3 C -0.000551 -0.000085
4 C 0.003794 0.000234
5 C 0.012165 -0.002499
6 C 0.036839 -0.002789
7 C 0.012814 -0.024885
8 C -0.044050 0.010704
9 C -0.020628 0.004614
10 C -0.016533 0.005200
11 C 0.008953 -0.000170
12 C -0.002978 -0.000339
13 C 0.004723 0.001677
14 O 0.000038 -0.000006
15 O -0.000001 0.000000
16 O 0.000029 0.000000
17 C 0.000002 0.000000
18 C 0.000044 0.000000
19 O 0.000000 0.000000
20 O 0.000000 0.000000
21 C 0.000000 0.000000
22 C -0.000055 0.000000
23 H 0.000000 0.000000
24 H 0.000000 0.000000
25 C 0.015226 -0.007180
26 H 0.000098 -0.000010
27 H -0.000046 0.000003
28 H -0.000008 0.000000
29 H -0.000081 0.000002
30 H -0.000016 0.000000
31 H 0.000000 0.000000
32 H 0.000000 0.000000
33 H 0.000000 0.000000
34 H 0.000000 0.000000
35 H 0.000000 0.000000
36 H 0.000001 0.000000
37 C 0.039852 0.034748
38 H 0.006768 -0.000222
39 H 0.000528 0.000756
40 H -0.000298 -0.000020
41 H -0.002138 0.000131
42 N -0.128539 -0.060629
43 C 0.005588 0.002844
44 H 0.000171 -0.000138
45 C 0.387858 0.409821
46 H -0.001870 0.000934
47 H -0.000761 0.005135
48 H -0.040489 -0.020982
49 H 0.638491 -0.044840
50 H -0.044840 0.537714
Mulliken charges:
1
1 C -0.365387
2 C -0.439356
3 C 0.263917
4 C -0.059481
5 C 0.271542
6 C 0.580386
7 C 0.790358
8 C 0.139677
9 C -1.018460
10 C -0.586085
11 C 0.215445
12 C -1.013143
13 C -0.225171
14 O -0.064572
15 O -0.073826
16 O 0.036916
17 C 0.221687
18 C 0.169997
19 O -0.285400
20 O -0.317898
21 C -0.514767
22 C -0.465483
23 H 0.135049
24 H 0.128354
25 C -0.091578
26 H 0.184494
27 H 0.144928
28 H 0.152774
29 H 0.217135
30 H 0.204974
31 H 0.175155
32 H 0.197561
33 H 0.205030
34 H 0.204279
35 H 0.193621
36 H 0.205496
37 C -0.374032
38 H 0.173858
39 H 0.172132
40 H 0.165710
41 H 0.159554
42 N 0.149516
43 C -0.763480
44 H 0.198710
45 C -0.184311
46 H 0.184462
47 H 0.171735
48 H 0.150858
49 H 0.126316
50 H 0.150803
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.365387
2 C -0.439356
3 C 0.398966
4 C 0.068873
5 C 0.271542
6 C 0.580386
7 C 0.790358
8 C 0.313535
9 C -0.635256
10 C -0.441157
11 C 0.368218
12 C -0.796008
13 C -0.020198
14 O -0.064572
15 O -0.073826
16 O 0.036916
17 C 0.221687
18 C 0.169997
19 O -0.285400
20 O -0.317898
21 C 0.062980
22 C 0.137914
25 C 0.246264
37 C -0.214478
42 N 0.149516
43 C -0.407283
45 C 0.243666
Electronic spatial extent (au): <R**2>= 8618.0844
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 9.4217 Y= -2.1542 Z= 6.5045
Tot= 11.6498
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -183.0946 YY= -175.8495 ZZ= -154.8031
XY= 14.4213 XZ= -24.4721 YZ= -2.1054
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.8455 YY= -4.6004 ZZ= 16.4460
XY= 14.4213 XZ= -24.4721 YZ= -2.1054
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 141.7968 YYY= -74.3971 ZZZ= 5.2408
XYY= 74.3028
XXY= 13.1784 XXZ= 78.9991 XZZ= 18.4684
YZZ= 11.4076
YYZ= 40.7145 XYZ= 14.7332
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7680.7182 YYYY= -3591.8548 ZZZZ= -1159.8652
XXXY= -7.6906
XXXZ= -401.3297 YYYX= 270.4363 YYYZ= -3.8661
ZZZX= -13.1559
ZZZY= 4.2740 XXYY= -2121.1406 XXZZ= -1365.0887
YYZZ= -733.1219
XXYZ= -97.4655 YYXZ= -139.7756 ZZXY= -46.3649
N-N= 2.733802491194D+03 E-N=-8.370897337213D+03 KE= 1.240767059589D+03
D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.025552630 -0.020613614 -0.024925423
2 6 0.000072468 -0.034076271 -0.000895326
3 6 -0.037714849 -0.038751026 0.045660751
4 6 -0.048295987 0.019405025 0.039862659
5 6 -0.005497513 0.051507166 -0.001644070
6 6 0.025433172 0.032841432 -0.017595771
7 6 0.004994989 -0.003086502 0.003733557
8 6 0.000961907 -0.000011489 -0.017945099
9 6 -0.015892731 0.000960304 0.000894348
10 6 -0.007035961 -0.000452727 -0.007672995
11 6 -0.020975877 0.001340566 0.004311989
12 6 0.005996977 0.031084362 -0.014824029
13 6 0.024015467 0.013607024 -0.013093507
14 8 0.003118570 -0.019958223 0.000074448
15 8 0.033900061 -0.012889513 0.004786237
16 8 0.006734628 -0.016848292 -0.013203596
17 6 -0.027783459 -0.008609024 -0.000924589
18 6 -0.015731572 -0.007420904 0.011332439
19 8 0.004238860 0.011034373 -0.006264957
20 8 0.006124466 0.005740347 -0.003065815
21 6 -0.016592231 -0.002025556 -0.007066279
22 6 -0.013643896 -0.006575415 0.013930779
23 1 0.007441174 0.005101127 -0.007156285
24 1 0.007857727 -0.005879701 -0.004977712
25 6 0.020460770 -0.002312335 0.001139814
26 1 0.010512574 0.002399216 0.004737983
27 1 0.009627848 -0.004909949 -0.001407693
28 1 0.010421295 0.002925633 0.006326853
29 1 0.001481732 -0.006854428 0.009502222
30 1 -0.015667073 0.000318856 0.000555602
31 1 0.002765234 -0.009908772 0.012271029
32 1 0.005462206 0.008795390 0.009436355
33 1 0.007657208 -0.002606102 -0.010588674
34 1 0.010704571 -0.001628573 0.007290383
35 1 0.005246908 0.010799932 -0.009763586
36 1 -0.001533437 -0.005321342 -0.014431753
37 6 -0.012093257 0.013493059 0.000563724
38 1 -0.003840822 -0.000754830 0.010211602
39 1 -0.007182880 -0.005502200 0.006691394
40 1 -0.006344197 0.008460960 -0.006892632
41 1 0.009105747 -0.009518384 0.004227896
42 7 0.000453731 0.013416287 0.004109149
43 6 0.007067842 -0.006749943 0.019100997
44 1 0.001232806 -0.003143163 -0.013963523
45 6 0.005339740 0.013969687 -0.004332346
46 1 0.004769787 0.003529019 -0.009385859
47 1 -0.010601648 -0.004158267 -0.008085862
48 1 0.007051156 -0.010082016 0.002980633
49 1 -0.002519267 0.007549372 0.003376257
50 1 -0.006857598 -0.007630580 -0.007001719
-------------------------------------------------------------------
Cartesian Forces: Max 0.051507166 RMS 0.014207028
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.064474364 RMS 0.009268465
Search for a local minimum.
Step number 1 out of a maximum of 300
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00511 0.00543 0.00572 0.00624 0.00801
Eigenvalues --- 0.01001 0.01017 0.01031 0.01177 0.01277
Eigenvalues --- 0.01303 0.01396 0.01595 0.01741 0.01833
Eigenvalues --- 0.02166 0.02167 0.02394 0.02429 0.02429
Eigenvalues --- 0.02524 0.02687 0.02779 0.02794 0.02808
Eigenvalues --- 0.02831 0.02868 0.03175 0.03476 0.03914
Eigenvalues --- 0.04074 0.04219 0.04291 0.04440 0.04948
Eigenvalues --- 0.05284 0.05399 0.05579 0.05666 0.05839
Eigenvalues --- 0.06013 0.06671 0.06714 0.06828 0.06879
Eigenvalues --- 0.07044 0.07134 0.07366 0.07424 0.07592
Eigenvalues --- 0.07827 0.08017 0.08144 0.08845 0.09340
Eigenvalues --- 0.09640 0.09680 0.10527 0.11102 0.12207
Eigenvalues --- 0.14325 0.15745 0.15952 0.15974 0.15987
Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16614 0.17592 0.18624 0.19958 0.21913
Eigenvalues --- 0.22543 0.22917 0.23950 0.24536 0.24966
Eigenvalues --- 0.24992 0.24995 0.25000 0.25000 0.25000
Eigenvalues --- 0.25000 0.25065 0.25902 0.26820 0.27233
Eigenvalues --- 0.27595 0.27944 0.29294 0.30083 0.30422
Eigenvalues --- 0.30670 0.30887 0.31067 0.31855 0.31941
Eigenvalues --- 0.31950 0.31963 0.31995 0.32030 0.32047
Eigenvalues --- 0.32078 0.32134 0.32203 0.32219 0.32221
Eigenvalues --- 0.32229 0.32238 0.32238 0.32274 0.32294
Eigenvalues --- 0.32346 0.32787 0.33324 0.33370 0.33427
Eigenvalues --- 0.33459 0.34795 0.35848 0.37959 0.38852
Eigenvalues --- 0.44428 0.45768 0.47636 0.50184 0.52121
Eigenvalues --- 0.53533 0.54958 0.55734 0.55961 0.56260
Eigenvalues --- 0.56260 0.56477 1.00210 1.00566
RFO step: Lambda=-5.59913640D-02 EMin= 5.10672915D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.876
Iteration 1 RMS(Cart)= 0.10147786 RMS(Int)= 0.00201325
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53935 0.05441 0.00000 0.07651 0.07648 2.61582
R2 2.51749 0.04696 0.00000 0.06883 0.06879 2.58628
R3 2.57145 0.01177 0.00000 0.02453 0.02466 2.59611
R4 2.54893 0.05580 0.00000 0.08058 0.08066 2.62959
R5 2.57783 0.01769 0.00000 0.02683 0.02683 2.60467
R6 2.54192 0.05464 0.00000 0.07824 0.07835 2.62027
R7 2.08308 -0.01132 0.00000 -0.02541 -0.02541 2.05766
R8 2.53757 0.06447 0.00000 0.09119 0.09122 2.62879
R9 2.08487 -0.01075 0.00000 -0.02419 -0.02419 2.06067
R10 2.52408 0.04624 0.00000 0.06819 0.06817 2.59225
R11 2.85128 0.00358 0.00000 0.01526 0.01541 2.86669
R12 2.83169 0.00938 0.00000 0.02074 0.02057 2.85226
R13 2.88890 0.00909 0.00000 0.02085 0.02076 2.90967
R14 2.92332 0.01026 0.00000 0.01688 0.01687 2.94019
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D136 1.25303 -0.00189 0.00000 -0.00786 -0.00785 1.24519
D137 -2.91159 -0.00027 0.00000 -0.00219 -0.00221 -2.91380
D138 -0.91122 0.00066 0.00000 0.00410 0.00409 -0.90713
D139 -2.99444 -0.00149 0.00000 -0.00424 -0.00422 -2.99866
D140 -0.87588 0.00013 0.00000 0.00143 0.00143 -0.87446
D141 1.12449 0.00107 0.00000 0.00772 0.00772 1.13221
D142 -1.03475 -0.00021 0.00000 0.00060 0.00061 -1.03414
D143 1.23213 0.00051 0.00000 0.00882 0.00883 1.24096
D144 1.15147 0.00393 0.00000 0.01086 0.01082 1.16229
D145 -2.86484 0.00465 0.00000 0.01908 0.01904 -2.84580
D146 -3.11584 0.00206 0.00000 0.01409 0.01410 -3.10174
D147 -0.84896 0.00278 0.00000 0.02231 0.02231 -0.82665
D148 0.90538 0.00204 0.00000 0.00073 0.00071 0.90609
D149 -1.22348 0.00114 0.00000 0.00060 0.00055 -1.22293
D150 3.07275 0.00035 0.00000 -0.00433 -0.00436 3.06838
D151 -1.37503 0.00130 0.00000 -0.00273 -0.00272 -1.37775
D152 2.77929 0.00040 0.00000 -0.00286 -0.00287 2.77642
D153 0.79233 -0.00039 0.00000 -0.00779 -0.00779 0.78454
D154 0.91994 0.00038 0.00000 0.00049 0.00044 0.92038
D155 -1.21410 0.00098 0.00000 0.00463 0.00466 -1.20944
D156 2.96285 0.00026 0.00000 -0.00029 -0.00029 2.96256
D157 -3.09524 -0.00066 0.00000 -0.00223 -0.00227 -3.09752
D158 1.05391 -0.00007 0.00000 0.00190 0.00194 1.05585
D159 -1.05233 -0.00079 0.00000 -0.00302 -0.00300 -1.05533
Item Value Threshold Converged?
Maximum Force 0.064474 0.000015 NO
RMS Force 0.009268 0.000010 NO
Maximum Displacement 0.656311 0.000060 NO
RMS Displacement 0.101488 0.000040 NO
Predicted change in Energy=-3.079438D-02
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 2.799550 2.957545 -4.080542
2 6 0 2.090048 2.103818 -3.253581
3 6 0 1.157004 2.682463 -2.398636
4 6 0 0.881264 4.040951 -2.431776
5 6 0 1.582953 4.885922 -3.285480
6 6 0 2.570052 4.306195 -4.041306
7 6 0 3.510207 5.015473 -4.985328
8 6 0 2.690439 6.132751 -5.656476
9 6 0 1.280695 6.358162 -3.491401
10 6 0 1.607676 5.532436 -6.523246
11 6 0 1.845501 4.434228 -7.246169
12 6 0 3.207863 3.775872 -7.218219
13 6 0 3.950673 3.804360 -5.857082
14 8 0 3.712958 2.624457 -5.051145
15 8 0 2.374705 0.755881 -3.296379
16 8 0 3.366577 2.521385 -7.881435
17 6 0 1.545614 -0.262153 -2.954340
18 6 0 2.607317 1.404827 -7.832075
19 8 0 2.015989 -1.233177 -2.419838
20 8 0 3.016181 0.435767 -8.427472
21 6 0 0.089369 -0.158625 -3.360008
22 6 0 1.276396 1.382759 -7.115842
23 1 0 0.600657 2.053140 -1.705771
24 1 0 0.095382 4.442739 -1.791414
25 6 0 4.700732 5.626800 -4.212022
26 1 0 0.242037 6.419326 -3.853708
27 1 0 0.648005 6.043598 -6.601079
28 1 0 1.092916 4.060027 -7.936224
29 1 0 3.810742 4.435135 -7.867984
30 1 0 5.028671 3.809134 -6.061268
31 1 0 -0.114381 0.668888 -4.045542
32 1 0 -0.200321 -1.094301 -3.854377
33 1 0 -0.543886 -0.046770 -2.471044
34 1 0 0.475827 1.653721 -7.815616
35 1 0 1.086261 0.354385 -6.789258
36 1 0 1.217699 2.030985 -6.240740
37 6 0 2.205320 7.077313 -4.516727
38 1 0 3.333306 6.703132 -6.348185
39 1 0 5.408829 6.054748 -4.938747
40 1 0 5.247246 4.841347 -3.668086
41 1 0 1.618048 7.894948 -4.960634
42 7 0 3.340211 7.705313 -3.821679
43 6 0 4.237093 6.713998 -3.227362
44 1 0 1.303728 6.897529 -2.534969
45 6 0 4.040323 8.713684 -4.610894
46 1 0 3.724822 6.238593 -2.377513
47 1 0 5.103896 7.225927 -2.787116
48 1 0 3.322091 9.452093 -4.991931
49 1 0 4.611122 8.314355 -5.467453
50 1 0 4.744602 9.255803 -3.965193
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 C 1.384235 0.000000
3 C 2.366946 1.391522 0.000000
4 C 2.751731 2.426728 1.386586 0.000000
5 C 2.414720 2.828121 2.413121 1.391098 0.000000
6 C 1.368600 2.387756 2.707688 2.347967 1.371758
7 C 2.357698 3.673354 4.203745 3.792316 2.573048
8 C 3.546464 4.729342 4.986925 4.248227 2.898746
9 C 3.770703 4.337171 3.836690 2.579112 1.516988
10 C 3.743987 4.762228 5.033672 4.415012 3.301776
11 C 3.621050 4.629403 5.200123 4.925728 3.994999
12 C 3.268241 4.445630 5.350695 5.328543 4.397611
13 C 2.279973 3.623808 4.585203 4.605429 3.659100
14 O 1.373803 2.477123 3.684029 4.109264 3.573335
15 O 2.375443 1.378331 2.449583 3.710740 4.205262
16 O 3.867628 4.818809 5.913480 6.179373 5.467646
17 C 3.634163 2.446175 3.021687 4.385332 5.158849
18 C 4.064713 4.660339 5.766977 6.252331 5.817119
19 O 4.575374 3.440370 4.008808 5.394828 6.195178
20 O 5.030119 5.514459 6.697092 7.314615 6.949684
21 C 4.192227 3.022035 3.183687 4.373231 5.261540
22 C 3.743394 4.012358 4.894437 5.400240 5.199789
23 H 3.360449 2.148621 1.088868 2.134764 3.388959
24 H 3.841671 3.403995 2.143439 1.090462 2.154417
25 C 3.279741 4.488393 4.951312 4.502502 3.335854
26 H 4.310018 4.732749 4.113216 2.843795 2.114773
27 H 4.528353 5.367224 5.405260 4.631209 3.634218
28 H 4.358251 5.171863 5.706721 5.508549 4.748859
29 H 4.189332 5.448719 6.326764 6.187857 5.115231
30 H 3.101203 4.407574 5.447390 5.516152 4.553838
31 H 3.705424 2.746950 2.895376 3.868638 4.608906
32 H 5.046567 3.979286 4.269129 5.437319 6.266321
33 H 4.774407 3.489270 3.216674 4.329210 5.433066
34 H 4.588074 4.860088 5.555716 5.903303 5.674062
35 H 4.129037 4.070518 4.970162 5.711431 5.749608
36 H 2.833235 3.112783 3.897418 4.319880 4.125244
37 C 4.185195 5.132688 4.989988 3.914031 2.589499
38 H 4.410955 5.681193 6.041606 5.332727 3.968142
39 H 4.139749 5.428069 5.991867 5.553299 4.328599
40 H 3.116095 4.199259 4.796077 4.607700 3.684483
41 H 5.152520 6.055906 5.826353 4.668112 3.444069
42 N 4.785460 5.767355 5.658662 4.626640 3.365179
43 C 4.111616 5.085690 5.140720 4.363454 3.223306
44 H 4.488848 4.910638 4.219821 2.889491 2.165132
45 C 5.912185 7.023973 7.041536 6.046705 4.737842
46 H 3.810736 4.531704 4.386364 3.594217 2.691045
47 H 5.020164 5.961281 6.030915 5.301034 4.256881
48 H 6.578969 7.650943 7.565756 6.464711 5.175567
49 H 5.822434 7.058882 7.284694 6.433441 5.068034
50 H 6.592768 7.661849 7.650735 6.668690 5.436349
6 7 8 9 10
6 C 0.000000
7 C 1.509352 0.000000
8 C 2.441223 1.539730 0.000000
9 C 2.485036 3.000892 2.593403 0.000000
10 C 2.930847 2.500414 1.511306 3.159244 0.000000
11 C 3.288238 2.867140 2.475081 4.256620 1.336128
12 C 3.283416 2.571736 2.874309 4.926598 2.475703
13 C 2.335593 1.555879 2.655153 4.387156 2.986580
14 O 2.270298 2.400499 3.704065 4.721150 3.880160
15 O 3.632879 4.720809 5.880517 5.711431 5.815195
16 O 4.308897 3.824728 4.295297 6.192266 3.742304
17 C 4.806327 5.986474 7.036118 6.647344 6.805748
18 C 4.773809 4.685717 5.205133 6.718400 4.444038
19 O 5.798343 6.918095 8.073884 7.701774 7.923269
20 O 5.866660 5.750315 6.343513 7.902624 5.620143
21 C 5.152919 6.412105 7.184758 6.626088 6.685770
22 C 4.435403 4.767139 5.166401 6.155586 4.204848
23 H 3.795985 5.291162 6.051322 4.710005 6.027244
24 H 3.347335 4.710641 4.952693 2.822015 5.085736
25 C 2.512556 1.545662 2.526600 3.570831 3.862338
26 H 3.149630 3.732600 3.053976 1.101734 3.126975
27 H 3.642152 3.443819 2.252057 3.188941 1.090097
28 H 4.172878 3.932424 3.470665 5.007309 2.104631
29 H 4.024847 2.955811 3.004621 5.408664 2.804619
30 H 3.220578 2.217799 3.321202 5.210478 3.858290
31 H 4.520641 5.737040 6.349482 5.883974 5.723513
32 H 6.072501 7.237155 7.989640 7.606864 7.369218
33 H 5.577692 6.955832 7.667746 6.737461 7.223372
34 H 5.066242 5.340352 5.443170 6.440374 4.242138
35 H 5.036832 5.554765 6.102959 6.852664 5.211032
36 H 3.441359 3.967218 4.397137 5.127114 3.534410
37 C 2.835163 2.484654 1.557744 1.556728 2.601911
38 H 3.413144 2.176434 1.103210 3.534605 2.092600
39 H 3.452751 2.164954 2.812625 4.385015 4.151170
40 H 2.755549 2.186950 3.486930 4.250349 4.677180
41 H 3.825000 3.445614 2.177052 2.152711 2.832547
42 N 3.492189 2.935680 2.502326 2.483043 3.875763
43 C 3.039580 2.550254 2.937784 2.989419 4.378673
44 H 3.253865 3.796702 3.500237 1.098275 4.226371
45 C 4.681034 3.754729 3.094615 3.797011 4.437927
46 H 2.799260 2.888387 3.439875 2.688642 4.708297
47 H 4.064258 3.501156 3.905513 3.983202 5.389818
48 H 5.286730 4.440612 3.443637 3.998912 4.543991
49 H 4.718602 3.510995 2.912756 4.338573 4.227820
50 H 5.406762 4.532638 4.102862 4.540864 5.499764
11 12 13 14 15
11 C 0.000000
12 C 1.513356 0.000000
13 C 2.599625 1.550894 0.000000
14 O 3.403058 2.505412 1.448521 0.000000
15 O 5.423203 5.019495 4.281834 2.891661 0.000000
16 O 2.525115 1.427860 2.466820 2.853270 5.012340
17 C 6.369123 6.103227 5.544975 4.174505 1.356751
18 C 3.178195 2.521771 3.385699 3.231642 4.587786
19 O 7.445939 7.038152 6.398001 4.968381 2.203032
20 O 4.330550 3.557434 4.339078 4.083558 5.180934
21 C 6.267420 6.331751 6.070445 4.871949 2.462342
22 C 3.106820 3.077017 3.821045 3.426605 4.023376
23 H 6.157535 6.336594 5.614514 4.604819 2.712962
24 H 5.728642 6.291460 5.639190 5.197967 4.588372
25 C 4.333661 3.832990 2.567118 3.270151 5.474911
26 H 4.245056 5.206141 4.960397 5.280358 6.077294
27 H 2.107180 3.475099 4.058982 4.846314 6.470123
28 H 1.087468 2.251505 3.543299 4.153211 5.838537
29 H 2.061268 1.104665 2.112151 3.350029 6.041414
30 H 3.453593 2.157542 1.097175 2.038359 4.900051
31 H 5.316289 5.545857 5.444036 4.414070 2.600838
32 H 6.801050 6.830061 6.725955 5.529482 3.219517
33 H 6.970677 7.157086 6.818909 5.649168 3.137451
34 H 3.151427 3.510616 4.531628 4.366193 4.983508
35 H 4.174965 4.048676 4.579972 3.882500 3.744528
36 H 2.679664 2.821497 3.280427 2.827307 3.410838
37 C 3.816441 4.382085 3.943987 4.731438 6.440377
38 H 2.857947 3.056394 3.004198 4.296747 6.752942
39 H 4.543961 3.903014 2.834396 3.828251 6.323075
40 H 4.953816 4.230575 2.747389 3.030098 5.008063
41 H 4.153551 4.958930 4.793503 5.672294 7.369434
42 N 4.966013 5.195624 4.442180 5.240766 7.035819
43 C 5.202679 5.061505 3.932360 4.508353 6.242789
44 H 5.343854 5.941658 5.254565 5.513137 6.280651
45 C 5.484128 5.645629 5.065815 6.113892 8.235828
46 H 5.521900 5.455701 4.252517 4.495601 5.720774
47 H 6.188205 5.927267 4.739382 5.313574 7.040550
48 H 5.695689 6.098270 5.748086 6.839072 8.910474
49 H 5.086047 5.062820 4.574720 5.775375 8.175920
50 H 6.512847 6.555409 5.824757 6.798407 8.849430
16 17 18 19 20
16 O 0.000000
17 C 5.944767 0.000000
18 C 1.351152 5.262921 0.000000
19 O 6.763864 1.204090 6.049879 0.000000
20 O 2.184201 5.710064 1.208613 6.314856 0.000000
21 C 6.194018 1.515234 5.365057 2.398009 5.882068
22 C 2.500292 4.482891 1.511565 5.426100 2.375714
23 H 6.782949 2.795076 6.479090 3.648689 7.323382
24 H 7.175004 5.058812 7.213066 6.024921 8.283970
25 C 4.988804 6.798257 5.942409 7.581493 6.895980
26 H 6.417108 6.866611 6.824013 7.985217 8.026093
27 H 4.629895 7.339408 5.183864 8.503270 6.355449
28 H 2.745897 6.611001 3.058487 7.700687 4.132255
29 H 1.964663 7.165139 3.260718 8.064315 4.115738
30 H 2.780983 6.193550 3.844399 6.910945 4.585700
31 H 5.501171 2.193888 4.720919 3.286220 5.390368
32 H 6.481755 2.133267 5.472711 2.643713 5.796567
33 H 7.152585 2.155453 6.385755 2.821905 6.956001
34 H 3.018874 5.333575 2.146035 6.310364 2.882911
35 H 3.329952 3.911230 2.122383 4.740946 2.532777
36 H 2.747735 4.020751 2.203511 5.088350 3.249778
37 C 5.781545 7.532863 6.582571 8.573041 7.749939
38 H 4.454096 7.951680 5.549867 8.952777 6.610890
39 H 5.031387 7.665868 6.151551 8.424375 7.033413
40 H 5.164442 6.344858 6.009801 6.992780 6.858465
41 H 6.361101 8.400521 7.165577 9.483494 8.343448
42 N 6.584484 8.213000 7.504434 9.144141 8.611888
43 C 6.324255 7.482331 7.214350 8.291139 8.243054
44 H 7.210456 7.176031 7.741347 8.162655 8.911142
45 C 7.035264 9.462209 8.114734 10.384541 9.172734
46 H 6.651250 6.880506 7.373354 7.664805 8.412904
47 H 7.148642 8.292206 8.097514 9.012575 9.070746
48 H 7.509056 10.083364 8.563633 11.067816 9.653531
49 H 6.398024 9.448258 7.572863 10.352682 8.566078
50 H 7.911276 10.091919 9.008806 10.947700 10.034560
21 22 23 24 25
21 C 0.000000
22 C 4.229798 0.000000
23 H 2.808882 5.493169 0.000000
24 H 4.861386 6.253624 2.443936 0.000000
25 C 7.447263 6.178198 5.988569 5.335784 0.000000
26 H 6.598219 6.089206 4.879122 2.860325 4.542735
27 H 7.020270 4.731097 6.315857 5.099120 4.722913
28 H 6.304434 2.806146 6.564180 6.237005 5.416714
29 H 7.434588 4.038023 7.345163 7.122405 3.946923
30 H 6.887425 4.591186 6.454547 6.555185 2.613649
31 H 1.093732 3.445375 2.811043 4.400801 6.913314
32 H 1.097183 4.353582 3.894157 5.916255 8.325949
33 H 1.097169 5.189521 2.511024 4.585440 7.920001
34 H 4.825598 1.097276 6.124159 6.649389 6.827961
35 H 3.607870 1.095610 5.381767 6.532605 6.892380
36 H 3.790269 1.090618 4.576809 5.183884 5.401583
37 C 7.627192 6.328211 5.976516 4.338220 2.902398
38 H 8.156963 5.755567 7.116306 6.029734 2.755274
39 H 8.330370 6.606377 7.041557 6.382554 1.101213
40 H 7.190155 6.294164 5.763295 5.497499 1.100673
41 H 8.352180 6.868061 6.764314 4.927496 3.899725
42 N 8.521892 7.421963 6.627917 5.029441 2.514677
43 C 8.028335 7.232435 6.104303 4.937037 1.538348
44 H 7.207265 7.169228 4.964875 2.835307 3.995860
45 C 9.792478 8.225359 8.039521 6.461656 3.181838
46 H 7.423356 7.212882 5.265896 4.091630 2.166129
47 H 8.944568 8.217679 6.943069 5.815735 2.179474
48 H 10.270325 8.591276 8.541052 6.763770 4.140263
49 H 9.832547 7.866678 8.332881 6.992467 2.967674
50 H 10.519929 9.161870 8.611366 7.036061 3.637652
26 27 28 29 30
26 H 0.000000
27 H 2.802504 0.000000
28 H 4.791370 2.432100 0.000000
29 H 5.726000 3.767639 2.744438 0.000000
30 H 5.882031 4.947166 4.366758 2.267036 0.000000
31 H 5.764666 5.999959 5.300452 6.648478 6.354154
32 H 7.526638 7.695040 6.700824 7.922899 7.500427
33 H 6.658817 7.454554 7.029445 8.256950 7.668839
34 H 6.201803 4.558044 2.487097 4.342886 5.334035
35 H 6.790705 5.709170 3.879092 5.023840 5.292246
36 H 5.089929 4.068840 2.647120 3.892522 4.209220
37 C 2.174171 2.799700 4.694083 4.559540 4.586710
38 H 3.982324 2.776649 3.811459 2.771560 3.366275
39 H 5.292066 5.042709 5.620576 3.709104 2.539164
40 H 5.251342 5.585774 6.007156 4.457319 2.615446
41 H 2.301337 2.656979 4.882266 5.023036 5.434852
42 N 3.354619 4.211215 5.938680 5.223796 4.800715
43 C 4.054579 4.971212 6.253222 5.187519 4.134712
44 H 1.759243 4.206236 6.104868 6.386669 5.987334
45 C 4.501598 4.753737 6.434404 5.382130 5.209129
46 H 3.787031 5.229085 6.524748 5.779715 4.601341
47 H 5.042410 5.983241 7.254254 5.939359 4.732885
48 H 4.469894 4.621464 6.535477 5.803475 5.991567
49 H 5.028341 4.706139 6.047472 4.631577 4.563330
50 H 5.322698 5.835089 7.489992 6.272377 5.842981
31 32 33 34 35
31 H 0.000000
32 H 1.775604 0.000000
33 H 1.782046 1.768889 0.000000
34 H 3.941028 4.868288 5.700521 0.000000
35 H 3.011383 3.516747 4.633063 1.764742 0.000000
36 H 2.906654 4.180063 4.650898 1.781274 1.768936
37 C 6.831613 8.544068 7.905411 6.579450 7.184320
38 H 7.321257 8.916589 8.696322 5.984570 6.749100
39 H 7.766025 9.151356 8.874283 7.209709 7.389392
40 H 6.804331 8.058698 7.672276 7.080212 6.869377
41 H 7.486965 9.237796 8.599006 6.957622 7.777323
42 N 7.841912 9.485233 8.775262 7.796024 8.241539
43 C 7.493203 9.002962 8.314912 7.797794 7.941003
44 H 6.564208 8.238468 7.186171 7.487868 7.807624
45 C 9.071930 10.712234 10.116298 8.533402 9.129602
46 H 6.967310 8.447438 7.598448 7.819845 7.813411
47 H 8.474008 9.924715 9.213549 8.817841 8.909356
48 H 9.478907 11.177113 10.560732 8.768638 9.539267
49 H 9.099746 10.689940 10.269421 8.184044 8.805279
50 H 9.866675 11.471234 10.804557 9.530994 10.029658
36 37 38 39 40
36 H 0.000000
37 C 5.423380 0.000000
38 H 5.129941 2.183255 0.000000
39 H 5.954109 3.389131 2.591276 0.000000
40 H 5.545623 3.869503 3.783166 1.764378 0.000000
41 H 6.015398 1.100213 2.507555 4.213886 4.915917
42 N 6.523413 1.471548 2.718023 2.872523 3.444223
43 C 6.334650 2.433631 3.249074 2.176330 2.172894
44 H 6.117466 2.184618 4.324071 4.831178 4.589463
45 C 7.435191 2.460450 2.749613 3.008361 4.164198
46 H 6.238120 2.754736 4.016879 3.070765 2.436319
47 H 7.349658 3.378666 4.011174 2.468636 2.546150
48 H 7.814143 2.666941 3.065345 3.987387 5.168923
49 H 7.182899 2.867409 2.237084 2.453913 3.962848
50 H 8.355546 3.390864 3.766502 3.411123 4.452903
41 42 43 44 45
41 H 0.000000
42 N 2.073410 0.000000
43 C 3.355335 1.462982 0.000000
44 H 2.641495 2.540748 3.019557 0.000000
45 C 2.580710 1.459394 2.439595 3.885465 0.000000
46 H 3.722166 2.093993 1.100307 2.514097 3.348672
47 H 4.162080 2.100171 1.098743 3.822656 2.582784
48 H 2.308559 2.102632 3.383504 4.078756 1.098315
49 H 3.064517 2.166731 2.778317 4.641736 1.104069
50 H 3.552206 2.096886 2.694946 4.409831 1.098559
46 47 48 49 50
46 H 0.000000
47 H 1.744835 0.000000
48 H 4.162206 3.604421 0.000000
49 H 3.826493 2.934571 1.783864 0.000000
50 H 3.558685 2.374311 1.765293 1.777899 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.629082 -0.610099 -0.611089
2 6 0 -1.606134 -1.546532 -0.320284
3 6 0 -1.235820 -2.615810 0.489559
4 6 0 0.026997 -2.698589 1.056182
5 6 0 0.993370 -1.737647 0.777132
6 6 0 0.635510 -0.752120 -0.107398
7 6 0 1.521094 0.357055 -0.620832
8 6 0 2.418290 0.777159 0.557862
9 6 0 2.358561 -1.662914 1.434339
10 6 0 1.579551 1.390808 1.655130
11 6 0 0.550498 2.189880 1.358862
12 6 0 0.211228 2.503670 -0.082206
13 6 0 0.424628 1.352062 -1.098833
14 8 0 -0.766114 0.557821 -1.321383
15 8 0 -2.857851 -1.388271 -0.875220
16 8 0 -0.986823 3.232210 -0.351808
17 6 0 -4.029057 -1.874975 -0.393379
18 6 0 -2.243085 3.049886 0.110984
19 8 0 -4.863251 -2.248859 -1.177065
20 8 0 -3.106330 3.759865 -0.348890
21 6 0 -4.257342 -1.822611 1.103644
22 6 0 -2.548827 2.045613 1.198543
23 1 0 -1.962171 -3.394778 0.715960
24 1 0 0.254232 -3.518503 1.738247
25 6 0 2.393039 -0.141148 -1.795812
26 1 0 2.182260 -1.554168 2.516425
27 1 0 1.863865 1.224505 2.694274
28 1 0 0.008157 2.699929 2.151518
29 1 0 0.977751 3.250423 -0.356227
30 1 0 0.665259 1.800582 -2.070800
31 1 0 -3.506243 -1.234650 1.638810
32 1 0 -5.241432 -1.374237 1.288951
33 1 0 -4.275119 -2.837845 1.519293
34 1 0 -2.472944 2.529758 2.180307
35 1 0 -3.588628 1.722642 1.076618
36 1 0 -1.916429 1.157098 1.190848
37 6 0 3.249081 -0.478690 0.956855
38 1 0 3.106381 1.577299 0.236335
39 1 0 2.956195 0.713513 -2.202114
40 1 0 1.756804 -0.513492 -2.613152
41 1 0 3.909185 -0.214239 1.796376
42 7 0 4.123742 -0.914370 -0.143420
43 6 0 3.365283 -1.246623 -1.349514
44 1 0 2.904199 -2.607421 1.306301
45 6 0 5.250063 -0.022607 -0.400300
46 1 0 2.801181 -2.173717 -1.167961
47 1 0 4.063409 -1.492522 -2.161542
48 1 0 5.804841 0.153310 0.531134
49 1 0 4.974205 0.957422 -0.827401
50 1 0 5.944725 -0.507060 -1.100001
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
Initial guess from the checkpoint file: "heroin34.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999980 0.002308 0.000024 0.005891 Ang= 0.73 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30720000.
NFock= 13 Conv=0.81D-08 -V/T= 2.0041
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003480608 -0.006362707 -0.008114432
2 6 -0.002637364 -0.003535145 -0.003748763
3 6 -0.008557456 -0.008029742 0.009627509
4 6 -0.009569751 0.004819414 0.006838135
5 6 0.000162771 0.010785480 0.000944063
6 6 0.006258285 0.009028531 -0.000696137
7 6 -0.000230186 -0.004327501 0.004351232
8 6 -0.001306059 -0.002759159 -0.008364739
9 6 -0.006143849 -0.003076595 -0.001314312
10 6 -0.000117974 0.001322196 -0.001778497
11 6 -0.007497748 -0.004505567 0.004219138
12 6 0.001522311 0.016102622 -0.005307865
13 6 0.006326960 0.007635368 -0.004415300
14 8 -0.003977441 -0.009590131 0.001198826
15 8 0.016785675 0.000964968 0.002808944
16 8 0.002654516 -0.003645030 -0.004795945
17 6 -0.014481169 -0.005245020 -0.000234403
18 6 -0.006018891 -0.003141760 0.003553066
19 8 0.001387740 0.000715857 -0.001652168
20 8 0.001802079 -0.000633887 -0.001354846
21 6 -0.003630584 0.000808087 -0.002813274
22 6 -0.002979597 -0.002690494 0.005551052
23 1 0.002569523 0.001409645 -0.002431442
24 1 0.002832923 -0.002204114 -0.001490529
25 6 0.007703945 0.000771914 -0.001055718
26 1 0.003327348 0.001412572 0.001341075
27 1 0.002496862 -0.001006874 -0.000748783
28 1 0.002710099 -0.000734765 0.001317396
29 1 0.001513401 -0.003817638 0.004009213
30 1 -0.004795137 -0.000846424 0.001203383
31 1 0.001641220 -0.001163962 0.003331739
32 1 0.002736595 0.001969714 0.003360744
33 1 0.002483551 -0.000648544 -0.002279062
34 1 0.003003559 0.000870597 0.001230723
35 1 0.001873219 0.002899247 -0.002757230
36 1 0.000987158 0.001726409 -0.003288670
37 6 -0.003741236 0.003777866 0.001269747
38 1 -0.000188848 0.001206595 0.005431732
39 1 -0.002368479 -0.001607709 0.001425014
40 1 -0.002481593 0.002314375 -0.001748354
41 1 0.002807291 -0.003112248 0.000848310
42 7 0.000040930 0.004100344 0.001409795
43 6 0.002802315 -0.003734899 0.007228221
44 1 0.000766722 0.000171395 -0.003948593
45 6 0.001256606 0.005150908 -0.000679041
46 1 0.000614922 0.001174742 -0.003540611
47 1 -0.002632103 -0.000401098 -0.003539388
48 1 0.001435297 -0.003239304 0.000450199
49 1 -0.000933246 0.001621092 0.000749241
50 1 -0.001695721 -0.002699620 -0.001600393
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Update second derivatives using D2CorX and points 1 2
DE= -2.84D-02 DEPred=-3.08D-02 R= 9.21D-01
TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0202D+00
Trust test= 9.21D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00512 0.00543 0.00572 0.00630 0.00798
Eigenvalues --- 0.01000 0.01001 0.01017 0.01183 0.01283
Eigenvalues --- 0.01304 0.01397 0.01596 0.01749 0.01833
Eigenvalues --- 0.02163 0.02172 0.02388 0.02421 0.02438
Eigenvalues --- 0.02512 0.02690 0.02776 0.02793 0.02808
Eigenvalues --- 0.02831 0.02876 0.03190 0.03473 0.03972
Eigenvalues --- 0.04089 0.04227 0.04309 0.04449 0.04955
Eigenvalues --- 0.05242 0.05388 0.05602 0.05669 0.05831
Eigenvalues --- 0.06033 0.06683 0.06708 0.06846 0.06873
Eigenvalues --- 0.06965 0.06981 0.07459 0.07560 0.07640
Eigenvalues --- 0.07860 0.07978 0.08122 0.08803 0.09383
Eigenvalues --- 0.09708 0.09754 0.10556 0.11105 0.12265
Eigenvalues --- 0.14266 0.15700 0.15830 0.15947 0.15969
Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057
Eigenvalues --- 0.16574 0.17613 0.18552 0.19936 0.21979
Eigenvalues --- 0.22532 0.22746 0.23939 0.24165 0.24527
Eigenvalues --- 0.24966 0.24983 0.24991 0.25000 0.25000
Eigenvalues --- 0.25101 0.25910 0.26619 0.26834 0.27316
Eigenvalues --- 0.27668 0.28000 0.29331 0.30067 0.30530
Eigenvalues --- 0.30584 0.30866 0.31083 0.31860 0.31915
Eigenvalues --- 0.31947 0.31960 0.31996 0.32034 0.32065
Eigenvalues --- 0.32097 0.32132 0.32196 0.32220 0.32221
Eigenvalues --- 0.32231 0.32238 0.32250 0.32283 0.32343
Eigenvalues --- 0.32544 0.33118 0.33308 0.33394 0.33417
Eigenvalues --- 0.33736 0.34830 0.35837 0.37975 0.38822
Eigenvalues --- 0.44405 0.46160 0.48096 0.50389 0.52079
Eigenvalues --- 0.53496 0.54416 0.55394 0.55976 0.56136
Eigenvalues --- 0.56263 0.58998 1.00239 1.00614
Quartic linear search produced a step of 0.25260.
R1 2.61582 0.00592 0.01932 0.00189 0.02114 2.63697
R2 2.58628 0.00995 0.01738 0.01268 0.03005 2.61633
R3 2.59611 -0.00064 0.00623 -0.00335 0.00297 2.59908
R4 2.62959 0.00982 0.02038 0.01008 0.03047 2.66007
R5 2.60467 0.00389 0.00678 0.00537 0.01214 2.61681
R6 2.62027 0.01002 0.01979 0.01087 0.03074 2.65101
R7 2.05766 -0.00367 -0.00642 -0.00962 -0.01604 2.04162
R8 2.62879 0.01139 0.02304 0.01225 0.03536 2.66415
R9 2.06067 -0.00373 -0.00611 -0.01003 -0.01614 2.04453
R10 2.59225 0.00826 0.01722 0.00981 0.02705 2.61930
R11 2.86669 -0.00014 0.00389 -0.00215 0.00180 2.86850
R12 2.85226 0.00007 0.00520 -0.00104 0.00412 2.85638
R13 2.90967 0.00165 0.00525 0.00571 0.01047 2.92014
R14 2.94019 0.00052 0.00426 -0.00051 0.00378 2.94397
R15 2.92088 0.00149 0.00337 0.00380 0.00721 2.92809
R16 2.85595 0.00030 0.00184 -0.00176 -0.00021 2.85574
R17 2.94371 0.00223 0.00515 0.00405 0.00919 2.95290
R18 2.08477 -0.00289 -0.00536 -0.00779 -0.01315 2.07161
R19 2.08198 -0.00350 -0.00671 -0.00936 -0.01606 2.06591
R20 2.94179 0.00044 0.00339 -0.00270 0.00071 2.94250
R21 2.07544 -0.00334 -0.00812 -0.00793 -0.01605 2.05939
R22 2.52492 -0.00144 -0.00287 -0.00329 -0.00629 2.51863
R23 2.05998 -0.00262 -0.00608 -0.00601 -0.01209 2.04790
R24 2.85983 -0.00024 0.00315 -0.00399 -0.00070 2.85913
R25 2.05502 -0.00246 -0.00695 -0.00492 -0.01187 2.04315
R26 2.93077 -0.00110 0.00486 -0.00751 -0.00224 2.92853
R27 2.69826 0.00507 0.00980 0.00841 0.01821 2.71647
R28 2.08751 -0.00381 -0.00546 -0.01126 -0.01672 2.07080
R29 2.73731 0.00815 0.01167 0.01629 0.02795 2.76526
R30 2.07336 -0.00494 -0.00913 -0.01343 -0.02256 2.05080
R31 2.56389 0.00863 0.00596 0.01545 0.02142 2.58530
R32 2.55331 0.00166 0.00329 0.00179 0.00508 2.55839
R33 2.27540 -0.00077 -0.00220 0.00024 -0.00196 2.27344
R34 2.86338 -0.00347 -0.00078 -0.01318 -0.01396 2.84942
R35 2.28395 0.00179 -0.00040 0.00241 0.00201 2.28595
R36 2.85644 -0.00223 -0.00148 -0.00786 -0.00934 2.84710
R37 2.06685 -0.00328 -0.00915 -0.00701 -0.01616 2.05069
R38 2.07338 -0.00392 -0.00784 -0.01019 -0.01803 2.05535
R39 2.07335 -0.00335 -0.00777 -0.00808 -0.01585 2.05750
R40 2.07355 -0.00276 -0.00755 -0.00601 -0.01357 2.05999
R41 2.07040 -0.00387 -0.00851 -0.00961 -0.01812 2.05228
R42 2.06097 -0.00167 -0.00841 -0.00133 -0.00975 2.05122
R43 2.08099 -0.00309 -0.00657 -0.00786 -0.01443 2.06656
R44 2.07997 -0.00375 -0.00742 -0.00991 -0.01733 2.06264
R45 2.90706 0.00055 0.00141 0.00121 0.00265 2.90971
R46 2.07910 -0.00415 -0.00808 -0.01110 -0.01918 2.05992
R47 2.78082 0.00234 0.00467 0.00545 0.01007 2.79089
R48 2.76464 0.00336 0.00495 0.00854 0.01356 2.77820
R49 2.75785 0.00119 0.00344 0.00187 0.00530 2.76316
R50 2.07928 -0.00353 -0.00643 -0.00955 -0.01598 2.06330
R51 2.07632 -0.00368 -0.00797 -0.00931 -0.01728 2.05904
R52 2.07551 -0.00327 -0.00726 -0.00810 -0.01536 2.06015
R53 2.08639 -0.00165 -0.00398 -0.00388 -0.00786 2.07853
R54 2.07597 -0.00336 -0.00719 -0.00848 -0.01567 2.06031
A1 2.09981 0.00017 -0.00031 -0.00095 -0.00151 2.09830
A2 2.23107 -0.00055 0.00332 -0.00830 -0.00486 2.22621
A3 1.95053 0.00040 -0.00284 0.01002 0.00718 1.95771
A4 2.04234 0.00151 0.00279 0.00533 0.00796 2.05030
A5 2.07002 -0.00205 -0.00382 -0.00756 -0.01132 2.05870
A6 2.17029 0.00053 0.00095 0.00197 0.00297 2.17326
A7 2.12477 -0.00126 -0.00326 -0.00442 -0.00770 2.11706
A8 2.08657 -0.00035 -0.00044 -0.00357 -0.00403 2.08254
A9 2.07128 0.00162 0.00375 0.00828 0.01201 2.08329
A10 2.10536 -0.00021 0.00004 0.00106 0.00115 2.10650
A11 2.08320 -0.00092 -0.00241 -0.00653 -0.00898 2.07422
A12 2.09451 0.00113 0.00241 0.00552 0.00790 2.10241
A13 2.03131 -0.00017 0.00097 -0.00070 0.00010 2.03140
A14 2.18010 0.00214 0.00495 0.00406 0.00881 2.18891
A15 2.07001 -0.00200 -0.00600 -0.00503 -0.01111 2.05890
A16 2.15666 -0.00011 -0.00050 -0.00214 -0.00285 2.15381
A17 1.91845 -0.00063 -0.00104 -0.00398 -0.00525 1.91320
A18 2.20712 0.00070 0.00150 0.00469 0.00608 2.21320
A19 1.85666 -0.00080 0.00077 0.00032 0.00120 1.85786
A20 1.73248 0.00091 0.00334 0.00831 0.01158 1.74406
A21 1.93126 0.00085 -0.00008 0.01761 0.01759 1.94885
A22 2.06160 -0.00084 -0.00269 -0.01062 -0.01336 2.04824
A23 1.91895 0.00011 -0.00093 -0.00870 -0.00984 1.90910
A24 1.94995 -0.00008 0.00020 -0.00218 -0.00226 1.94769
A25 1.92112 -0.00025 0.00188 0.00464 0.00613 1.92725
A26 1.86177 0.00041 -0.00026 -0.00279 -0.00302 1.85875
A27 1.91582 -0.00027 -0.00014 -0.00501 -0.00558 1.91024
A28 2.02347 -0.00023 0.00185 -0.00169 0.00030 2.02377
A29 1.83719 0.00177 0.00127 0.02953 0.03097 1.86816
A30 1.90363 -0.00147 -0.00469 -0.02543 -0.03020 1.87343
A31 1.86122 0.00080 0.00348 0.01670 0.02013 1.88135
A32 2.00358 0.00121 0.00362 0.00090 0.00449 2.00806
A33 1.93288 0.00085 0.00094 0.00895 0.00980 1.94268
A34 1.89411 -0.00093 0.00015 -0.00258 -0.00277 1.89134
A35 1.85343 0.00013 -0.00092 -0.00272 -0.00394 1.84949
A36 1.91160 -0.00208 -0.00714 -0.02064 -0.02773 1.88388
A37 2.10513 0.00044 0.00045 0.00014 -0.00001 2.10512
A38 2.07763 0.00021 0.00106 0.00320 0.00433 2.08196
A39 2.09842 -0.00063 -0.00161 -0.00133 -0.00286 2.09556
A40 2.10344 -0.00091 -0.00031 -0.00695 -0.00748 2.09595
A41 2.09784 0.00231 0.00260 0.01465 0.01699 2.11482
A42 2.07719 -0.00151 -0.00272 -0.01058 -0.01347 2.06372
A43 2.02571 0.00070 -0.00074 -0.01244 -0.01516 2.01055
A44 2.06428 -0.00152 0.00051 -0.03474 -0.03669 2.02759
A45 1.79345 0.00258 0.00762 0.06055 0.06845 1.86190
A46 1.95040 -0.00170 -0.00077 -0.03170 -0.03514 1.91526
A47 1.81716 -0.00054 -0.00616 0.01722 0.01115 1.82831
A48 1.76243 0.00136 -0.00044 0.03156 0.03205 1.79448
A49 1.95029 -0.00046 -0.00017 0.00298 0.00327 1.95356
A50 1.85028 0.00135 -0.00030 0.00693 0.00620 1.85648
A51 1.95955 0.00076 0.00044 0.01196 0.01233 1.97188
A52 1.97659 -0.00157 0.00390 -0.02470 -0.02075 1.95584
A53 1.88319 0.00018 -0.00488 0.00455 -0.00072 1.88247
A54 1.84245 -0.00025 0.00134 -0.00219 -0.00081 1.84165
A55 1.88043 -0.00161 0.00201 -0.00494 -0.00315 1.87728
A56 2.21401 -0.00883 -0.00283 -0.04061 -0.04344 2.17057
A57 2.27392 -0.01356 0.01205 -0.07195 -0.05989 2.21403
A58 2.06951 -0.00227 -0.01414 -0.00296 -0.01714 2.05238
A59 2.05843 0.00081 0.01491 -0.00519 0.00967 2.06810
A60 2.15242 0.00144 -0.00093 0.00711 0.00613 2.15856
A61 2.04259 0.00139 -0.01269 0.01446 0.00166 2.04425
A62 2.12252 -0.00625 0.01095 -0.03597 -0.02513 2.09739
A63 2.11716 0.00487 0.00160 0.02272 0.02421 2.14137
A64 1.98072 -0.00093 -0.00052 -0.00435 -0.00489 1.97583
A65 1.89243 -0.00269 -0.00359 -0.01650 -0.02018 1.87225
A66 1.92277 -0.00069 0.00014 -0.00821 -0.00818 1.91459
A67 1.88980 0.00295 0.00537 0.02412 0.02949 1.91929
A68 1.89989 0.00069 -0.00020 0.00371 0.00347 1.90336
A69 1.87510 0.00082 -0.00113 0.00208 0.00075 1.87585
A70 1.91412 -0.00157 -0.00217 -0.01563 -0.01813 1.89599
A71 1.88362 -0.00127 -0.00478 0.00044 -0.00435 1.87927
A72 2.00304 -0.00214 0.00059 -0.01748 -0.01714 1.98591
A73 1.87053 0.00170 0.00170 0.01419 0.01581 1.88635
A74 1.90252 0.00031 -0.00231 -0.00764 -0.01047 1.89205
A75 1.88533 0.00329 0.00729 0.02920 0.03653 1.92186
A76 1.89527 -0.00051 -0.00101 -0.00446 -0.00543 1.88984
A77 1.92564 -0.00009 -0.00025 -0.00381 -0.00407 1.92157
A78 1.94724 -0.00030 -0.00071 -0.00446 -0.00520 1.94204
A79 1.85894 0.00018 -0.00038 0.00544 0.00502 1.86397
A80 1.91937 0.00038 0.00082 0.00824 0.00898 1.92835
A81 1.91523 0.00036 0.00154 -0.00046 0.00111 1.91634
A82 1.96791 0.00009 0.00082 0.00195 0.00265 1.97056
A83 1.89827 -0.00003 -0.00143 -0.00809 -0.00956 1.88870
A84 1.94355 -0.00063 -0.00056 -0.00143 -0.00206 1.94149
A85 1.86713 -0.00040 0.00060 0.00077 0.00142 1.86855
A86 1.92210 0.00114 0.00261 0.01070 0.01329 1.93539
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18 C 4.583854 4.544301 5.089463 6.535726 4.342042
19 O 5.825120 6.935246 8.079928 7.737825 7.907846
20 O 5.686642 5.643089 6.257572 7.723281 5.526771
21 C 5.109071 6.363904 7.123057 6.564097 6.622316
22 C 4.028529 4.432001 4.880729 5.768164 3.987620
23 H 3.822016 5.318034 6.084096 4.746057 6.067680
24 H 3.369574 4.740952 4.990462 2.857110 5.131786
25 C 2.532706 1.549479 2.525487 3.602778 3.865479
26 H 3.159575 3.739932 3.055845 1.093234 3.136473
27 H 3.658978 3.448992 2.249531 3.197534 1.083700
28 H 4.156173 3.919858 3.469182 4.991938 2.106424
29 H 4.063631 2.985106 3.037701 5.448996 2.838105
30 H 3.220401 2.219203 3.325372 5.220239 3.856367
31 H 4.430701 5.651874 6.253302 5.762609 5.642293
32 H 5.999103 7.153642 7.885064 7.511463 7.254320
33 H 5.563995 6.937578 7.643726 6.717002 7.200890
34 H 4.624257 4.987114 5.119275 5.978220 3.958773
35 H 4.565274 5.179954 5.785784 6.394910 4.976620
36 H 2.976429 3.532698 4.027028 4.721322 3.285165
37 C 2.835277 2.490196 1.562607 1.557103 2.606212
38 H 3.409916 2.172024 1.096249 3.518628 2.110986
39 H 3.458860 2.158647 2.795433 4.403650 4.128744
40 H 2.774322 2.180504 3.478360 4.278774 4.677031
41 H 3.816504 3.438232 2.166757 2.146790 2.823181
42 N 3.501250 2.947782 2.508975 2.499140 3.881957
43 C 3.052457 2.550053 2.935964 3.026304 4.383878
44 H 3.258895 3.797379 3.487687 1.089784 4.218557
45 C 4.703808 3.786799 3.107378 3.804322 4.438682
46 H 2.807924 2.877830 3.436842 2.735361 4.720422
47 H 4.075204 3.491755 3.884526 4.012788 5.374438
48 H 5.287693 4.459449 3.449700 3.976544 4.535671
49 H 4.768526 3.570686 2.934464 4.355509 4.230439
50 H 5.418117 4.550099 4.102541 4.544100 5.490665
11 12 13 14 15
11 C 0.000000
12 C 1.512985 0.000000
13 C 2.585939 1.549709 0.000000
14 O 3.356929 2.499277 1.463310 0.000000
15 O 5.415172 5.054658 4.301263 2.889562 0.000000
16 O 2.504819 1.437496 2.443881 2.768280 4.949689
17 C 6.315538 6.107557 5.548743 4.157015 1.368084
18 C 3.095648 2.496760 3.266415 2.994284 4.346575
19 O 7.380739 7.028686 6.403288 4.955859 2.200832
20 O 4.250524 3.551390 4.258605 3.865611 4.868259
21 C 6.176651 6.306787 6.036637 4.815022 2.472542
22 C 2.954162 2.979144 3.553482 3.031700 3.649764
23 H 6.160541 6.381604 5.645580 4.619094 2.728699
24 H 5.740581 6.334842 5.672187 5.220779 4.611564
25 C 4.327663 3.823508 2.569959 3.324262 5.516950
26 H 4.236763 5.213457 4.967596 5.288283 6.113299
27 H 2.097147 3.459951 4.049571 4.825654 6.493542
28 H 1.081189 2.237467 3.512588 4.072414 5.796780
29 H 2.107520 1.095819 2.113623 3.342559 6.061324
30 H 3.444344 2.147273 1.085237 2.041759 4.890388
31 H 5.227227 5.523703 5.392213 4.336374 2.600928
32 H 6.656976 6.757073 6.653421 5.434925 3.207286
33 H 6.914763 7.157143 6.807905 5.613011 3.143567
34 H 2.937629 3.388084 4.261692 3.980994 4.575123
35 H 4.016850 3.949916 4.293341 3.442400 3.203305
36 H 2.513599 2.663759 2.923863 2.403944 3.200741
37 C 3.813075 4.377749 3.946214 4.746460 6.462586
38 H 2.896847 3.066454 3.008168 4.310620 6.771733
39 H 4.518726 3.865590 2.820543 3.866559 6.350068
40 H 4.942906 4.223433 2.749986 3.100269 5.062138
41 H 4.141695 4.937311 4.779719 5.668456 7.381881
42 N 4.968745 5.194613 4.453749 5.282177 7.073466
43 C 5.197601 5.053330 3.934642 4.557803 6.288527
44 H 5.322505 5.939085 5.260496 5.541823 6.329783
45 C 5.496202 5.652235 5.096960 6.175838 8.287747
46 H 5.516445 5.451290 4.249314 4.539044 5.769982
47 H 6.166655 5.901904 4.733492 5.369049 7.097769
48 H 5.702203 6.098481 5.767759 6.877238 8.936308
49 H 5.110878 5.085455 4.634001 5.867792 8.257171
50 H 6.513038 6.549764 5.844237 6.856773 8.895348
16 17 18 19 20
16 O 0.000000
17 C 5.845009 0.000000
18 C 1.353841 4.986738 0.000000
19 O 6.638159 1.203052 5.750750 0.000000
20 O 2.188533 5.331239 1.209674 5.895271 0.000000
21 C 6.078572 1.507847 5.092529 2.394302 5.503173
22 C 2.480545 4.114251 1.506622 5.064804 2.387876
23 H 6.733138 2.797214 6.235178 3.678038 7.012211
24 H 7.142711 5.059260 6.993965 6.058967 8.025865
25 C 4.975191 6.843450 5.814742 7.655078 6.812981
26 H 6.384836 6.871022 6.649590 8.013201 7.842192
27 H 4.599986 7.317177 5.076073 8.480562 6.243185
28 H 2.700963 6.513121 2.979932 7.580767 4.028448
29 H 1.991496 7.156250 3.280549 8.038957 4.164509
30 H 2.770921 6.178007 3.758419 6.897656 4.551546
31 H 5.411720 2.177330 4.492061 3.272406 5.078366
32 H 6.318237 2.104862 5.174473 2.615123 5.371757
33 H 7.054226 2.136761 6.121501 2.806434 6.579985
34 H 2.982783 4.888491 2.123129 5.872986 2.885092
35 H 3.304805 3.365239 2.107815 4.222284 2.541400
36 H 2.689655 3.888050 2.183393 4.955718 3.246790
37 C 5.765184 7.532933 6.442073 8.598263 7.632659
38 H 4.489891 7.948181 5.508153 8.959470 6.612065
39 H 5.013147 7.693660 6.043729 8.478983 6.984594
40 H 5.146000 6.414275 5.874395 7.095792 6.765556
41 H 6.335287 8.385948 7.029998 9.491103 8.227943
42 N 6.581545 8.241765 7.378011 9.207750 8.521460
43 C 6.307792 7.533976 7.069939 8.381728 8.136511
44 H 7.174402 7.212627 7.552079 8.240048 8.725975
45 C 7.062208 9.501582 8.039683 10.458480 9.148494
46 H 6.622395 6.942851 7.200792 7.770278 8.264803
47 H 7.124926 8.363913 7.954424 9.131973 8.973661
48 H 7.530697 10.088214 8.484729 11.104659 9.621747
49 H 6.455716 9.514755 7.547497 10.449849 8.601269
50 H 7.927474 10.133293 8.920341 11.030656 10.001801
21 22 23 24 25
21 C 0.000000
22 C 3.893872 0.000000
23 H 2.772828 5.076340 0.000000
24 H 4.801097 5.834806 2.454980 0.000000
25 C 7.437253 5.848500 6.048721 5.395357 0.000000
26 H 6.538534 5.738320 4.925135 2.907255 4.564525
27 H 6.948172 4.530744 6.357859 5.149683 4.725040
28 H 6.176872 2.746024 6.539642 6.232488 5.402908
29 H 7.399256 3.988530 7.392850 7.185715 3.948773
30 H 6.838114 4.359797 6.463385 6.574853 2.615369
31 H 1.085180 3.138331 2.724618 4.277445 6.853442
32 H 1.087644 4.060824 3.850932 5.838493 8.285293
33 H 1.088780 4.857600 2.491937 4.556699 7.938561
34 H 4.366673 1.090098 5.620509 6.133699 6.487627
35 H 3.116279 1.086019 4.805902 5.991894 6.512278
36 H 3.743261 1.085460 4.320487 4.854091 4.967130
37 C 7.563299 5.994413 6.008624 4.371789 2.913294
38 H 8.103500 5.553583 7.140454 6.051750 2.713430
39 H 8.301262 6.307458 7.087488 6.429811 1.093578
40 H 7.205751 5.957035 5.832773 5.558468 1.091503
41 H 8.274322 6.560823 6.791822 4.960778 3.893605
42 N 8.483831 7.085365 6.675852 5.074336 2.530148
43 C 8.018041 6.871336 6.170540 5.002761 1.539752
44 H 7.172667 6.770003 5.027911 2.893494 4.021782
45 C 9.759846 7.946680 8.093270 6.504303 3.215240
46 H 7.426763 6.819564 5.343330 4.171093 2.157671
47 H 8.949765 7.856162 7.023775 5.889206 2.171680
48 H 10.201039 8.315912 8.562485 6.773605 4.160364
49 H 9.826824 7.647715 8.410990 7.053047 3.026755
50 H 10.487532 8.859630 8.661144 7.073892 3.658472
26 27 28 29 30
26 H 0.000000
27 H 2.816872 0.000000
28 H 4.783187 2.435501 0.000000
29 H 5.766703 3.793531 2.776050 0.000000
30 H 5.886610 4.939107 4.339400 2.261261 0.000000
31 H 5.652805 5.910795 5.192565 6.618642 6.289059
32 H 7.429314 7.568539 6.512931 7.835920 7.415503
33 H 6.645079 7.428575 6.939015 8.249951 7.637664
34 H 5.756765 4.275826 2.355745 4.295742 5.113940
35 H 6.373447 5.485300 3.805422 4.965922 5.035832
36 H 4.758116 3.873521 2.635819 3.751395 3.875014
37 C 2.166202 2.804644 4.693515 4.597286 4.596719
38 H 3.968028 2.788245 3.858466 2.834350 3.383869
39 H 5.296210 5.018441 5.588872 3.683964 2.541369
40 H 5.272622 5.584644 5.984814 4.447561 2.607142
41 H 2.290151 2.654485 4.881166 5.047839 5.430717
42 N 3.356117 4.216345 5.942717 5.257369 4.822291
43 C 4.078592 4.978692 6.244787 5.197936 4.137190
44 H 1.743073 4.198318 6.080319 6.412477 5.993014
45 C 4.487175 4.743618 6.448941 5.427315 5.263490
46 H 3.826279 5.247981 6.515245 5.789104 4.588140
47 H 5.056885 5.969182 7.229336 5.925325 4.730059
48 H 4.425717 4.601148 6.548745 5.854603 6.038759
49 H 5.019351 4.688671 6.071610 4.688116 4.653450
50 H 5.304957 5.817902 7.492401 6.300524 5.886182
31 32 33 34 35
31 H 0.000000
32 H 1.779520 0.000000
33 H 1.770456 1.754922 0.000000
34 H 3.499296 4.436477 5.244361 0.000000
35 H 2.567049 3.110464 4.151293 1.761407 0.000000
36 H 2.891406 4.194250 4.593894 1.764589 1.780013
37 C 6.718037 8.442285 7.881700 6.194597 6.798218
38 H 7.240123 8.822755 8.675087 5.765428 6.517203
39 H 7.691166 9.088149 8.873666 6.907137 7.051735
40 H 6.766441 8.049507 7.710455 6.737381 6.474698
41 H 7.363786 9.117763 8.565716 6.595993 7.421274
42 N 7.745710 9.414259 8.774139 7.423153 7.845788
43 C 7.420785 8.964564 8.338619 7.412049 7.515839
44 H 6.459248 8.174172 7.195253 7.013651 7.330009
45 C 8.984127 10.643534 10.118310 8.226379 8.801727
46 H 6.902628 8.427100 7.637365 7.394947 7.342302
47 H 8.409988 9.903407 9.253151 8.434481 8.484819
48 H 9.358225 11.069340 10.526890 8.460669 9.213905
49 H 9.043755 10.645831 10.295279 7.943062 8.549565
50 H 9.773056 11.406021 10.806250 9.204328 9.672779
36 37 38 39 40
36 H 0.000000
37 C 5.024614 0.000000
38 H 4.818357 2.159763 0.000000
39 H 5.533827 3.392100 2.537702 0.000000
40 H 5.114461 3.871243 3.737832 1.754192 0.000000
41 H 5.654650 1.090062 2.477139 4.198160 4.902014
42 N 6.101236 1.476875 2.677461 2.890158 3.449530
43 C 5.883858 2.442179 3.194125 2.178392 2.168110
44 H 5.705577 2.158117 4.278155 4.844330 4.619905
45 C 7.050311 2.462929 2.721204 3.055003 4.188735
46 H 5.780262 2.760727 3.963317 3.060371 2.424615
47 H 6.892653 3.370491 3.929811 2.463284 2.545357
48 H 7.440284 2.653811 3.052217 4.023963 5.179183
49 H 6.842664 2.873761 2.217264 2.528893 4.015891
50 H 7.943206 3.384814 3.722293 3.451996 4.468415
41 42 43 44 45
41 H 0.000000
42 N 2.065534 0.000000
43 C 3.351320 1.470159 0.000000
44 H 2.608212 2.531704 3.051521 0.000000
45 C 2.557912 1.462199 2.454212 3.863015 0.000000
46 H 3.722233 2.090307 1.091853 2.570097 3.349239
47 H 4.139210 2.087781 1.089598 3.855153 2.572801
48 H 2.277592 2.091554 3.384259 4.020022 1.090186
49 H 3.030062 2.175496 2.806367 4.629522 1.099909
50 H 3.528251 2.088550 2.698757 4.389446 1.090268
46 47 48 49 50
46 H 0.000000
47 H 1.743748 0.000000
48 H 4.147702 3.586186 0.000000
49 H 3.842405 2.932231 1.768084 0.000000
50 H 3.548497 2.363064 1.761306 1.766370 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.662819 -0.540358 -0.617061
2 6 0 -1.666722 -1.472348 -0.351025
3 6 0 -1.326666 -2.584648 0.441828
4 6 0 -0.049498 -2.713037 1.007828
5 6 0 0.956914 -1.763985 0.735802
6 6 0 0.620839 -0.743333 -0.139711
7 6 0 1.525613 0.363755 -0.630085
8 6 0 2.429893 0.750070 0.561930
9 6 0 2.315922 -1.705334 1.409453
10 6 0 1.608102 1.371034 1.667718
11 6 0 0.579089 2.168672 1.382650
12 6 0 0.287498 2.546872 -0.052990
13 6 0 0.457116 1.402551 -1.084182
14 8 0 -0.784920 0.655477 -1.285438
15 8 0 -2.909897 -1.269366 -0.926237
16 8 0 -0.953836 3.232466 -0.288457
17 6 0 -4.090679 -1.698565 -0.384763
18 6 0 -2.178150 2.873941 0.164757
19 8 0 -4.984117 -1.972607 -1.142394
20 8 0 -3.118901 3.540167 -0.201906
21 6 0 -4.241551 -1.683736 1.115443
22 6 0 -2.325386 1.706019 1.105070
23 1 0 -2.071490 -3.342368 0.637582
24 1 0 0.148138 -3.548694 1.665983
25 6 0 2.408255 -0.101769 -1.815461
26 1 0 2.151317 -1.607742 2.485808
27 1 0 1.883728 1.188221 2.699714
28 1 0 0.020150 2.662430 2.165440
29 1 0 1.036048 3.294083 -0.339639
30 1 0 0.684711 1.851855 -2.045465
31 1 0 -3.419572 -1.189428 1.623012
32 1 0 -5.176547 -1.175911 1.340974
33 1 0 -4.325975 -2.704072 1.485890
34 1 0 -2.260441 2.073250 2.129393
35 1 0 -3.317110 1.288158 0.959078
36 1 0 -1.572225 0.936398 0.968488
37 6 0 3.232063 -0.535003 0.945143
38 1 0 3.156595 1.504747 0.239240
39 1 0 2.975356 0.759393 -2.179754
40 1 0 1.779482 -0.437882 -2.641931
41 1 0 3.887473 -0.290872 1.781248
42 7 0 4.115114 -0.963433 -0.158410
43 6 0 3.361318 -1.234255 -1.391217
44 1 0 2.865823 -2.636324 1.273454
45 6 0 5.274665 -0.095534 -0.358951
46 1 0 2.783416 -2.149617 -1.248792
47 1 0 4.072371 -1.446109 -2.189180
48 1 0 5.801919 0.022615 0.587912
49 1 0 5.052378 0.910132 -0.744987
50 1 0 5.957141 -0.573391 -1.062204
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999903 -0.011551 -0.001904 0.007484 Ang= -1.59 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 28960347.
NFock= 14 Conv=0.27D-08 -V/T= 2.0041
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000330376 0.001598875 0.002313954
2 6 -0.001559834 0.005084944 -0.002337309
3 6 0.004181415 0.004650509 -0.003821427
4 6 0.004589874 -0.002607655 -0.004578765
5 6 0.000865362 -0.003437365 0.000108306
6 6 0.000387944 -0.000539404 0.002542691
7 6 -0.000025961 -0.002834571 0.002384521
8 6 -0.001253528 -0.001744841 -0.002551340
9 6 0.001624247 -0.001987345 -0.000754400
10 6 0.002155441 0.001055291 0.001538371
11 6 0.003049484 0.002301911 -0.001562497
12 6 -0.003370449 -0.000990905 0.005048329
13 6 -0.002466284 0.005773452 0.000613389
14 8 -0.002536115 -0.000932103 0.004212784
15 8 0.005203224 0.003254957 0.004923543
16 8 0.001888652 0.001371434 -0.007968974
17 6 -0.003155233 -0.003942866 -0.002721416
18 6 0.000699870 -0.002000420 0.003977731
19 8 0.000121215 -0.000382985 0.000190156
20 8 -0.000710372 0.000642551 -0.000472296
21 6 0.001202743 0.000975467 0.000559968
22 6 -0.000799733 -0.000716843 -0.001419672
23 1 -0.000657261 -0.000713186 0.001189580
24 1 -0.001027713 0.000684578 0.001067221
25 6 -0.001735450 0.001996290 -0.001036021
26 1 -0.001340411 -0.000302135 -0.000553222
27 1 -0.001541643 0.000847836 0.000375251
28 1 -0.000512450 -0.000458305 -0.001409388
29 1 -0.000032819 -0.001818221 -0.000828112
30 1 0.002630755 -0.000345492 0.001195641
31 1 -0.000779494 0.001229008 -0.000496568
32 1 -0.000422864 -0.001946659 -0.000889252
33 1 -0.001258718 -0.000008312 0.001696806
34 1 -0.001995919 -0.000352146 -0.001033193
35 1 -0.000336911 -0.001710880 -0.000016935
36 1 -0.002485792 -0.001753848 -0.002591951
37 6 0.000566311 -0.001496812 0.000788306
38 1 0.001069208 0.001217365 0.000425065
39 1 0.000548862 0.000565586 -0.001186931
40 1 0.000554611 -0.001340007 0.001400539
41 1 -0.001253061 0.001351948 -0.001114239
42 7 -0.000940675 -0.001854717 -0.000246600
43 6 0.000189143 -0.000573676 -0.000896358
44 1 0.000061920 0.001389205 0.002161830
45 6 -0.000652867 -0.000538039 0.000891146
46 1 -0.001117403 -0.000552970 0.000923473
47 1 0.001758614 0.001093025 0.000214919
48 1 -0.001268002 0.001198507 -0.000544955
49 1 0.000351665 -0.001105482 -0.000779229
50 1 0.001206024 0.000705450 0.001067533
-------------------------------------------------------------------
Berny optimization.
DE= -2.73D-03 DEPred=-6.23D-03 R= 4.39D-01
ITU= 0 1 0
Eigenvalues --- 0.00514 0.00542 0.00570 0.00639 0.00791
Eigenvalues --- 0.00973 0.01001 0.01002 0.01094 0.01296
Eigenvalues --- 0.01304 0.01364 0.01716 0.01769 0.01874
Eigenvalues --- 0.02046 0.02192 0.02292 0.02386 0.02512
Eigenvalues --- 0.02560 0.02690 0.02776 0.02791 0.02810
Eigenvalues --- 0.02830 0.03130 0.03455 0.03917 0.04031
Eigenvalues --- 0.04243 0.04292 0.04392 0.04861 0.04956
Eigenvalues --- 0.05221 0.05387 0.05601 0.05639 0.05824
Eigenvalues --- 0.06594 0.06633 0.06725 0.06920 0.06923
Eigenvalues --- 0.06926 0.07089 0.07589 0.07680 0.07709
Eigenvalues --- 0.07830 0.07979 0.08068 0.08702 0.09376
Eigenvalues --- 0.09695 0.09811 0.10506 0.11106 0.12323
Eigenvalues --- 0.14224 0.15239 0.15537 0.15920 0.15991
Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16062
Eigenvalues --- 0.16312 0.17522 0.17927 0.19710 0.21927
Eigenvalues --- 0.22511 0.22716 0.23692 0.24119 0.24442
Eigenvalues --- 0.24950 0.24971 0.24998 0.25000 0.25075
Eigenvalues --- 0.25338 0.25894 0.26831 0.27230 0.27463
Eigenvalues --- 0.27901 0.29291 0.29972 0.30198 0.30585
Eigenvalues --- 0.30852 0.31037 0.31532 0.31867 0.31944
Eigenvalues --- 0.31958 0.31994 0.32032 0.32065 0.32092
Eigenvalues --- 0.32123 0.32185 0.32218 0.32220 0.32231
Eigenvalues --- 0.32233 0.32245 0.32279 0.32339 0.32470
Eigenvalues --- 0.32562 0.33255 0.33379 0.33402 0.33498
Eigenvalues --- 0.34772 0.35858 0.37906 0.38284 0.40521
Eigenvalues --- 0.45950 0.46198 0.48127 0.50546 0.51712
Eigenvalues --- 0.53050 0.53616 0.55377 0.55979 0.56153
Eigenvalues --- 0.57114 0.59857 1.00246 1.00613
Quartic linear search produced a step of -0.33995.
R1 2.63697 -0.00447 -0.00719 0.00454 -0.00266 2.63431
R2 2.61633 -0.00382 -0.01021 0.01544 0.00519 2.62152
R3 2.59908 -0.00271 -0.00101 -0.00373 -0.00461 2.59447
R4 2.66007 -0.00527 -0.01036 0.01215 0.00188 2.66194
R5 2.61681 0.00088 -0.00413 0.00898 0.00485 2.62167
R6 2.65101 -0.00571 -0.01045 0.01227 0.00192 2.65293
R7 2.04162 0.00150 0.00545 -0.00935 -0.00390 2.03772
R8 2.66415 -0.00582 -0.01202 0.01485 0.00284 2.66699
R9 2.04453 0.00162 0.00549 -0.00944 -0.00395 2.04058
R10 2.61930 -0.00373 -0.00920 0.01131 0.00198 2.62128
R11 2.86850 -0.00120 -0.00061 -0.00515 -0.00568 2.86281
R12 2.85638 -0.00247 -0.00140 -0.00461 -0.00621 2.85017
R13 2.92014 0.00102 -0.00356 0.00905 0.00546 2.92559
R14 2.94397 -0.00058 -0.00129 -0.00147 -0.00292 2.94105
R15 2.92809 -0.00012 -0.00245 0.00414 0.00171 2.92981
R16 2.85574 -0.00147 0.00007 -0.00280 -0.00269 2.85305
R17 2.95290 0.00012 -0.00312 0.00708 0.00405 2.95695
R18 2.07161 0.00105 0.00447 -0.00785 -0.00337 2.06824
R19 2.06591 0.00143 0.00546 -0.00921 -0.00374 2.06217
R20 2.94250 -0.00104 -0.00024 -0.00319 -0.00332 2.93918
R21 2.05939 0.00257 0.00546 -0.00615 -0.00070 2.05870
R22 2.51863 0.00164 0.00214 -0.00241 -0.00023 2.51840
R23 2.04790 0.00172 0.00411 -0.00518 -0.00107 2.04682
R24 2.85913 -0.00062 0.00024 -0.00460 -0.00435 2.85477
R25 2.04315 0.00141 0.00403 -0.00498 -0.00094 2.04221
R26 2.92853 0.00804 0.00076 0.01035 0.01100 2.93953
R27 2.71647 0.00780 -0.00619 0.02266 0.01647 2.73294
R28 2.07080 -0.00057 0.00568 -0.01438 -0.00870 2.06210
R29 2.76526 0.00232 -0.00950 0.02474 0.01527 2.78052
R30 2.05080 0.00239 0.00767 -0.01239 -0.00472 2.04608
R31 2.58530 0.00544 -0.00728 0.02363 0.01635 2.60166
R32 2.55839 0.00771 -0.00173 0.01130 0.00958 2.56797
R33 2.27344 0.00044 0.00067 -0.00035 0.00031 2.27375
R34 2.84942 0.00100 0.00475 -0.01162 -0.00687 2.84254
R35 2.28595 -0.00051 -0.00068 0.00195 0.00127 2.28722
R36 2.84710 0.00116 0.00318 -0.00623 -0.00305 2.84405
R37 2.05069 0.00140 0.00549 -0.00780 -0.00230 2.04839
R38 2.05535 0.00216 0.00613 -0.00912 -0.00299 2.05236
R39 2.05750 0.00211 0.00539 -0.00706 -0.00167 2.05582
R40 2.05999 0.00207 0.00461 -0.00497 -0.00036 2.05963
R41 2.05228 0.00159 0.00616 -0.00984 -0.00368 2.04860
R42 2.05122 -0.00331 0.00331 -0.01043 -0.00711 2.04411
R43 2.06656 0.00137 0.00491 -0.00776 -0.00286 2.06371
R44 2.06264 0.00192 0.00589 -0.00910 -0.00321 2.05944
R45 2.90971 -0.00080 -0.00090 0.00196 0.00103 2.91074
R46 2.05992 0.00212 0.00652 -0.01014 -0.00362 2.05630
R47 2.79089 -0.00100 -0.00342 0.00602 0.00257 2.79346
R48 2.77820 -0.00074 -0.00461 0.01129 0.00666 2.78486
R49 2.76316 -0.00032 -0.00180 0.00264 0.00084 2.76399
R50 2.06330 0.00146 0.00543 -0.00924 -0.00381 2.05949
R51 2.05904 0.00200 0.00587 -0.00855 -0.00268 2.05637
R52 2.06015 0.00183 0.00522 -0.00742 -0.00220 2.05796
R53 2.07853 0.00116 0.00267 -0.00322 -0.00055 2.07798
R54 2.06031 0.00175 0.00533 -0.00791 -0.00259 2.05772
A1 2.09830 -0.00019 0.00051 -0.00169 -0.00132 2.09698
A2 2.22621 -0.00059 0.00165 -0.00835 -0.00642 2.21979
A3 1.95771 0.00078 -0.00244 0.01049 0.00794 1.96564
A4 2.05030 -0.00033 -0.00271 0.00509 0.00227 2.05258
A5 2.05870 0.00069 0.00385 -0.00727 -0.00339 2.05531
A6 2.17326 -0.00038 -0.00101 0.00153 0.00055 2.17381
A7 2.11706 0.00059 0.00262 -0.00496 -0.00232 2.11474
A8 2.08254 -0.00012 0.00137 -0.00346 -0.00209 2.08045
A9 2.08329 -0.00047 -0.00408 0.00861 0.00452 2.08781
A10 2.10650 0.00041 -0.00039 0.00118 0.00072 2.10722
A11 2.07422 -0.00011 0.00305 -0.00707 -0.00401 2.07021
A12 2.10241 -0.00029 -0.00268 0.00602 0.00334 2.10575
A13 2.03140 -0.00024 -0.00003 -0.00064 -0.00079 2.03061
A14 2.18891 -0.00113 -0.00300 0.00405 0.00130 2.19021
A15 2.05890 0.00141 0.00378 -0.00593 -0.00231 2.05658
A16 2.15381 -0.00027 0.00097 -0.00358 -0.00251 2.15130
A17 1.91320 0.00040 0.00178 -0.00469 -0.00295 1.91025
A18 2.21320 -0.00008 -0.00207 0.00605 0.00396 2.21716
A19 1.85786 0.00137 -0.00041 0.01322 0.01289 1.87075
A20 1.74406 0.00065 -0.00394 0.01225 0.00825 1.75232
A21 1.94885 -0.00187 -0.00598 0.01088 0.00498 1.95383
A22 2.04824 -0.00108 0.00454 -0.01270 -0.00822 2.04003
A23 1.90910 -0.00008 0.00335 -0.01816 -0.01491 1.89419
A24 1.94769 0.00093 0.00077 -0.00012 0.00060 1.94830
A25 1.92725 0.00192 -0.00208 0.01808 0.01610 1.94335
A26 1.85875 -0.00139 0.00103 -0.00439 -0.00365 1.85510
A27 1.91024 0.00054 0.00190 -0.00984 -0.00812 1.90212
A28 2.02377 0.00028 -0.00010 0.00598 0.00586 2.02963
A29 1.86816 -0.00153 -0.01053 0.02322 0.01267 1.88083
A30 1.87343 0.00020 0.01027 -0.03584 -0.02554 1.84789
A31 1.88135 0.00050 -0.00684 0.01872 0.01192 1.89327
A32 2.00806 -0.00110 -0.00152 0.00083 -0.00083 2.00724
A33 1.94268 0.00002 -0.00333 0.00751 0.00415 1.94683
A34 1.89134 0.00093 0.00094 0.00112 0.00211 1.89345
A35 1.84949 -0.00007 0.00134 -0.00215 -0.00079 1.84871
A36 1.88388 -0.00018 0.00943 -0.02604 -0.01656 1.86732
A37 2.10512 0.00044 0.00000 -0.00023 -0.00008 2.10504
A38 2.08196 -0.00064 -0.00147 0.00150 0.00002 2.08198
A39 2.09556 0.00014 0.00097 -0.00112 -0.00014 2.09542
A40 2.09595 0.00030 0.00254 -0.00953 -0.00682 2.08913
A41 2.11482 -0.00002 -0.00578 0.01755 0.01178 2.12661
A42 2.06372 -0.00030 0.00458 -0.01128 -0.00672 2.05701
A43 2.01055 -0.00095 0.00515 -0.00539 0.00019 2.01074
A44 2.02759 -0.00124 0.01247 -0.01824 -0.00511 2.02248
A45 1.86190 0.00174 -0.02327 0.05149 0.02828 1.89018
A46 1.91526 0.00765 0.01195 0.00813 0.02119 1.93645
A47 1.82831 -0.00379 -0.00379 -0.02234 -0.02610 1.80221
A48 1.79448 -0.00465 -0.01090 -0.01296 -0.02406 1.77042
A49 1.95356 0.00088 -0.00111 0.00404 0.00263 1.95619
A50 1.85648 -0.00228 -0.00211 0.00555 0.00330 1.85979
A51 1.97188 -0.00063 -0.00419 -0.00097 -0.00518 1.96670
A52 1.95584 0.00409 0.00705 0.00938 0.01648 1.97232
A53 1.88247 -0.00138 0.00024 -0.00599 -0.00552 1.87694
A54 1.84165 -0.00062 0.00027 -0.01250 -0.01210 1.82955
A55 1.87728 0.00007 0.00107 -0.00312 -0.00252 1.87475
A56 2.17057 0.00128 0.01477 -0.03893 -0.02416 2.14641
A57 2.21403 0.02543 0.02036 -0.00814 0.01222 2.22625
A58 2.05238 -0.00082 0.00583 -0.00933 -0.00352 2.04886
A59 2.06810 0.00165 -0.00329 0.00443 0.00113 2.06923
A60 2.15856 -0.00077 -0.00209 0.00551 0.00342 2.16197
A61 2.04425 -0.00719 -0.00056 -0.00785 -0.01007 2.03418
A62 2.09739 0.01465 0.00854 0.00134 0.00822 2.10562
A63 2.14137 -0.00753 -0.00823 0.00479 -0.00511 2.13626
A64 1.97583 0.00090 0.00166 -0.00102 0.00064 1.97647
A65 1.87225 -0.00048 0.00686 -0.01976 -0.01290 1.85935
A66 1.91459 -0.00013 0.00278 -0.00920 -0.00643 1.90816
A67 1.91929 0.00008 -0.01003 0.02703 0.01701 1.93630
A68 1.90336 -0.00036 -0.00118 0.00236 0.00119 1.90454
A69 1.87585 -0.00005 -0.00026 0.00048 0.00021 1.87605
A70 1.89599 -0.00028 0.00616 -0.01916 -0.01296 1.88303
A71 1.87927 -0.00109 0.00148 -0.00555 -0.00411 1.87517
A72 1.98591 0.00307 0.00583 -0.00500 0.00086 1.98676
A73 1.88635 -0.00060 -0.00538 0.00886 0.00345 1.88980
A74 1.89205 -0.00120 0.00356 -0.01288 -0.00922 1.88283
A75 1.92186 -0.00006 -0.01242 0.03398 0.02153 1.94338
A76 1.88984 -0.00029 0.00185 -0.00503 -0.00314 1.88669
A77 1.92157 0.00002 0.00138 -0.00475 -0.00338 1.91820
A78 1.94204 0.00023 0.00177 -0.00563 -0.00395 1.93810
A79 1.86397 0.00028 -0.00171 0.00808 0.00636 1.87033
A80 1.92835 0.00044 -0.00305 0.01065 0.00761 1.93596
A81 1.91634 -0.00066 -0.00038 -0.00277 -0.00312 1.91321
A82 1.97056 0.00106 -0.00090 0.01142 0.01052 1.98109
A83 1.88870 -0.00090 0.00325 -0.00946 -0.00625 1.88246
A84 1.94149 0.00062 0.00070 -0.00685 -0.00614 1.93535
A85 1.86855 0.00090 -0.00048 0.00315 0.00272 1.87126
A86 1.93539 -0.00189 -0.00452 0.00420 -0.00033 1.93506
A87 1.85314 0.00020 0.00230 -0.00341 -0.00112 1.85201
A88 1.95352 0.00049 0.00075 0.00207 0.00275 1.95627
A89 1.98718 -0.00040 0.00185 -0.00706 -0.00522 1.98197
A90 1.98334 -0.00014 -0.00265 0.00440 0.00180 1.98514
A91 1.99646 -0.00040 -0.00346 0.00902 0.00546 2.00192
A92 1.90174 0.00001 0.00158 -0.00369 -0.00211 1.89964
A93 1.92320 0.00017 0.00103 -0.00316 -0.00208 1.92112
A94 1.89276 -0.00012 0.00168 -0.00767 -0.00595 1.88682
A95 1.89160 0.00014 0.00552 -0.01420 -0.00866 1.88294
A96 1.85243 0.00024 -0.00664 0.02075 0.01409 1.86653
A97 1.90576 0.00022 0.00350 -0.00728 -0.00380 1.90197
A98 2.01592 -0.00119 -0.00485 0.00410 -0.00077 2.01515
A99 1.90151 0.00010 0.00214 -0.00472 -0.00258 1.89893
A100 1.87914 0.00041 0.00308 -0.00545 -0.00239 1.87675
A101 1.88072 0.00012 -0.00485 0.01431 0.00947 1.89019
A102 1.87639 0.00041 0.00078 0.00025 0.00102 1.87741
D1 0.03084 0.00056 -0.01173 0.03932 0.02758 0.05843
D2 -3.06667 0.00099 -0.01527 0.05480 0.03952 -3.02716
D3 -3.05944 0.00029 -0.00549 0.02711 0.02170 -3.03774
D4 0.12623 0.00071 -0.00903 0.04260 0.03363 0.15986
D5 -0.13334 -0.00044 0.01460 -0.05197 -0.03742 -0.17076
D6 3.08618 -0.00111 0.00322 -0.02338 -0.02019 3.06599
D7 2.96433 -0.00023 0.00939 -0.04200 -0.03270 2.93163
D8 -0.09934 -0.00091 -0.00199 -0.01340 -0.01548 -0.11481
D9 2.94651 0.00041 -0.01277 0.05699 0.04416 2.99067
D10 -0.14721 0.00017 -0.00703 0.04585 0.03884 -0.10837
D11 0.06313 -0.00006 0.00360 -0.00660 -0.00299 0.06014
D12 -3.10439 0.00012 -0.00005 0.00211 0.00206 -3.10233
D13 -3.12572 -0.00048 0.00750 -0.02343 -0.01592 3.14155
D14 -0.01006 -0.00030 0.00385 -0.01473 -0.01087 -0.02092
D15 -2.64571 0.00101 -0.02345 0.09456 0.07111 -2.57459
D16 0.54335 0.00146 -0.02724 0.11116 0.08391 0.62727
D17 -0.06230 -0.00055 0.00250 -0.01634 -0.01385 -0.07616
D18 3.06862 0.00027 0.00055 -0.00300 -0.00247 3.06615
D19 3.10523 -0.00074 0.00604 -0.02488 -0.01882 3.08640
D20 -0.04703 0.00009 0.00409 -0.01153 -0.00744 -0.05447
D21 -0.03295 0.00061 -0.00057 0.00630 0.00571 -0.02724
D22 3.01060 0.00108 0.01063 -0.02518 -0.01453 2.99606
D23 3.11949 -0.00023 0.00136 -0.00719 -0.00586 3.11362
D24 -0.12016 0.00024 0.01256 -0.03867 -0.02610 -0.14626
D25 0.13137 -0.00015 -0.00801 0.02772 0.01974 0.15111
D26 -3.10193 0.00066 0.00551 -0.00654 -0.00101 -3.10294
D27 -2.91977 -0.00045 -0.01809 0.05619 0.03817 -2.88160
D28 0.13011 0.00036 -0.00458 0.02194 0.01742 0.14753
D29 -1.00736 -0.00041 -0.00801 0.01070 0.00269 -1.00466
D30 -3.11951 -0.00126 -0.00329 -0.00511 -0.00837 -3.12788
D31 1.01381 -0.00019 -0.01209 0.02321 0.01116 1.02497
D32 2.03479 -0.00002 0.00322 -0.02095 -0.01774 2.01705
D33 -0.07737 -0.00087 0.00794 -0.03675 -0.02880 -0.10617
D34 -2.22723 0.00020 -0.00085 -0.00844 -0.00927 -2.23650
D35 2.41763 0.00102 0.01160 -0.02324 -0.01160 2.40602
D36 0.27868 0.00138 0.00851 -0.01997 -0.01153 0.26716
D37 -1.78314 0.00073 0.01207 -0.03096 -0.01886 -1.80200
D38 -0.64271 0.00033 -0.00037 0.00714 0.00683 -0.63588
D39 -2.78166 0.00069 -0.00346 0.01042 0.00690 -2.77475
D40 1.43971 0.00004 0.00010 -0.00057 -0.00043 1.43927
D41 -1.15780 -0.00244 0.00384 -0.04674 -0.04292 -1.20071
D42 1.05318 -0.00179 0.00307 -0.03060 -0.02753 1.02565
D43 3.07315 -0.00203 0.01672 -0.07986 -0.06309 3.01006
D44 0.77605 -0.00127 0.00101 -0.02930 -0.02839 0.74766
D45 2.98702 -0.00063 0.00024 -0.01316 -0.01300 2.97402
D46 -1.27619 -0.00087 0.01389 -0.06242 -0.04856 -1.32475
D47 3.01725 -0.00096 0.00939 -0.05745 -0.04804 2.96921
D48 -1.05496 -0.00032 0.00861 -0.04130 -0.03265 -1.08761
D49 0.96502 -0.00056 0.02227 -0.09056 -0.06822 0.89680
D50 1.78592 0.00347 -0.00507 0.06233 0.05719 1.84311
D51 -0.35563 -0.00061 -0.01171 0.04456 0.03282 -0.32281
D52 -2.36810 0.00186 -0.00862 0.05678 0.04810 -2.32000
D53 -0.21192 0.00186 -0.00393 0.04390 0.03989 -0.17203
D54 -2.35347 -0.00222 -0.01057 0.02613 0.01551 -2.33795
D55 1.91725 0.00024 -0.00748 0.03835 0.03079 1.94804
D56 -2.43459 0.00205 -0.01373 0.08145 0.06772 -2.36687
D57 1.70705 -0.00203 -0.02037 0.06368 0.04334 1.75039
D58 -0.30542 0.00043 -0.01728 0.07590 0.05862 -0.24680
D59 3.05894 0.00004 -0.00192 0.00876 0.00680 3.06575
D60 1.02703 -0.00014 -0.00170 0.00457 0.00283 1.02986
D61 -1.10176 0.00053 -0.00338 0.01514 0.01171 -1.09005
D62 -1.17242 0.00055 -0.00395 0.02018 0.01623 -1.15619
D63 3.07885 0.00037 -0.00373 0.01599 0.01226 3.09111
D64 0.95006 0.00105 -0.00541 0.02656 0.02113 0.97119
D65 1.12341 -0.00021 0.00581 -0.01237 -0.00654 1.11686
D66 -0.90851 -0.00039 0.00603 -0.01656 -0.01051 -0.91902
D67 -3.03729 0.00029 0.00435 -0.00599 -0.00164 -3.03893
D68 -0.64416 -0.00193 -0.01112 0.01712 0.00616 -0.63800
D69 2.53290 -0.00001 -0.00014 0.01217 0.01211 2.54501
D70 -2.75978 -0.00182 -0.01075 0.00423 -0.00637 -2.76615
D71 0.41728 0.00010 0.00022 -0.00073 -0.00042 0.41686
D72 1.43381 -0.00112 -0.01605 0.02920 0.01330 1.44711
D73 -1.67232 0.00080 -0.00508 0.02425 0.01925 -1.65307
D74 -1.08458 0.00132 0.00184 0.01212 0.01401 -1.07057
D75 3.13361 0.00016 0.00085 0.00757 0.00844 -3.14114
D76 1.10435 0.00011 -0.00431 0.02116 0.01684 1.12119
D77 1.06728 0.00293 -0.00014 0.03625 0.03618 1.10347
D78 -0.99771 0.00177 -0.00114 0.03170 0.03061 -0.96709
D79 -3.02697 0.00172 -0.00629 0.04529 0.03902 -2.98795
D80 -3.12917 0.00129 -0.00616 0.04338 0.03727 -3.09191
D81 1.08902 0.00013 -0.00715 0.03883 0.03169 1.12072
D82 -0.94024 0.00008 -0.01231 0.05243 0.04010 -0.90014
D83 0.57238 0.00093 -0.00739 0.02645 0.01904 0.59142
D84 2.64910 0.00103 -0.00422 0.02351 0.01931 2.66841
D85 -1.61985 0.00078 -0.00410 0.02342 0.01934 -1.60050
D86 -1.53432 0.00032 0.00169 0.00096 0.00262 -1.53170
D87 0.54240 0.00042 0.00485 -0.00198 0.00289 0.54529
D88 2.55664 0.00018 0.00497 -0.00207 0.00292 2.55956
D89 2.75326 0.00002 -0.00534 0.01621 0.01087 2.76412
D90 -1.45321 0.00012 -0.00218 0.01327 0.01114 -1.44207
D91 0.56103 -0.00012 -0.00206 0.01318 0.01117 0.57220
D92 -0.08225 0.00263 0.02536 -0.02957 -0.00407 -0.08632
D93 -3.08013 0.00282 0.01230 -0.00187 0.01032 -3.06981
D94 3.02360 0.00068 0.01421 -0.02452 -0.01006 3.01354
D95 0.02572 0.00087 0.00115 0.00318 0.00433 0.03005
D96 0.70254 -0.00338 -0.02655 0.03967 0.01300 0.71554
D97 2.97706 0.00596 0.01314 0.02753 0.04026 3.01732
D98 -1.31805 0.00068 -0.00951 0.03602 0.02642 -1.29163
D99 -2.57861 -0.00354 -0.01449 0.01513 0.00070 -2.57791
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30 H 5.875306 4.939939 4.333541 2.234842 0.000000
31 H 5.525861 5.934187 5.327300 6.658576 6.219190
32 H 7.312794 7.546119 6.558983 7.826111 7.321163
33 H 6.614582 7.515041 7.089520 8.301261 7.591144
34 H 6.228915 4.382866 2.203105 4.250552 5.341208
35 H 6.511122 5.347635 3.490245 4.949896 5.310800
36 H 4.880629 3.622421 2.105896 3.731673 4.248969
37 C 2.164784 2.811500 4.706439 4.579821 4.597479
38 H 3.970809 2.788260 3.871746 2.833097 3.401807
39 H 5.296612 4.982441 5.543656 3.576398 2.537337
40 H 5.282337 5.594460 5.996506 4.374236 2.577620
41 H 2.292513 2.639370 4.875964 5.030191 5.430683
42 N 3.355950 4.212984 5.946987 5.218004 4.828170
43 C 4.093781 4.987989 6.256383 5.135296 4.122967
44 H 1.740679 4.236188 6.132602 6.402040 5.987576
45 C 4.477319 4.707549 6.427813 5.390636 5.300873
46 H 3.850462 5.283137 6.553848 5.738047 4.559586
47 H 5.070743 5.960353 7.222677 5.839728 4.715007
48 H 4.401988 4.555727 6.523403 5.835650 6.078768
49 H 5.006427 4.629249 6.029060 4.645416 4.711147
50 H 5.297338 5.783801 7.468168 6.247344 5.913485
31 32 33 34 35
31 H 0.000000
32 H 1.787750 0.000000
33 H 1.769487 1.753063 0.000000
34 H 4.506231 5.224773 6.208964 0.000000
35 H 3.232356 3.629830 4.810231 1.761879 0.000000
36 H 3.336403 4.485232 5.101392 1.755512 1.788582
37 C 6.604543 8.335544 7.850904 6.523783 6.950539
38 H 7.188177 8.753885 8.674429 5.897882 6.583283
39 H 7.606854 9.008032 8.850010 7.144622 7.332242
40 H 6.688106 7.991023 7.693607 7.199987 6.965725
41 H 7.254610 9.007154 8.539069 6.820489 7.462519
42 N 7.626560 9.314348 8.737147 7.769229 8.089485
43 C 7.313097 8.883819 8.311464 7.848806 7.896938
44 H 6.335120 8.084985 7.174132 7.562519 7.641661
45 C 8.880368 10.552020 10.089472 8.435880 8.968582
46 H 6.787066 8.349256 7.608372 7.949983 7.806704
47 H 8.308443 9.834419 9.233911 8.846002 8.886998
48 H 9.242897 10.961223 10.485887 8.610027 9.294572
49 H 8.962413 10.568602 10.281406 8.066402 8.679717
50 H 9.659491 11.312450 10.769390 9.440355 9.889645
36 37 38 39 40
36 H 0.000000
37 C 5.195887 0.000000
38 H 4.891357 2.140860 0.000000
39 H 5.890965 3.391846 2.469730 0.000000
40 H 5.709078 3.873332 3.689167 1.755747 0.000000
41 H 5.678880 1.088146 2.462256 4.188513 4.898509
42 N 6.385196 1.478234 2.631774 2.903313 3.452590
43 C 6.338303 2.448491 3.132816 2.183230 2.165051
44 H 6.040119 2.143857 4.247062 4.855350 4.642880
45 C 7.241012 2.460249 2.681061 3.085384 4.204295
46 H 6.322868 2.768548 3.911688 3.060889 2.417375
47 H 7.360726 3.369223 3.848372 2.464687 2.546919
48 H 7.523490 2.645690 3.035198 4.051080 5.190651
49 H 6.995964 2.866184 2.170411 2.566449 4.042119
50 H 8.191475 3.381609 3.670775 3.479205 4.476463
41 42 43 44 45
41 H 0.000000
42 N 2.064474 0.000000
43 C 3.353919 1.473683 0.000000
44 H 2.590175 2.516961 3.071573 0.000000
45 C 2.542421 1.462643 2.458985 3.835092 0.000000
46 H 3.730547 2.087530 1.089836 2.606945 3.346654
47 H 4.131768 2.083464 1.088182 3.877179 2.562164
48 H 2.257882 2.088331 3.385937 3.970951 1.089024
49 H 3.000967 2.175149 2.813264 4.606166 1.099619
50 H 3.517916 2.086046 2.696539 4.364902 1.088899
46 47 48 49 50
46 H 0.000000
47 H 1.750183 0.000000
48 H 4.140734 3.575465 0.000000
49 H 3.844578 2.921247 1.765367 0.000000
50 H 3.538376 2.347323 1.765318 1.765695 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.675058 -0.639202 -0.611889
2 6 0 -1.649908 -1.597875 -0.340060
3 6 0 -1.287627 -2.681916 0.483267
4 6 0 -0.013807 -2.755599 1.068768
5 6 0 0.972190 -1.789637 0.774607
6 6 0 0.617521 -0.805679 -0.136514
7 6 0 1.491217 0.308367 -0.656482
8 6 0 2.392650 0.767667 0.515375
9 6 0 2.310899 -1.658857 1.471588
10 6 0 1.588231 1.461306 1.588304
11 6 0 0.559278 2.244312 1.265517
12 6 0 0.263084 2.529697 -0.188093
13 6 0 0.406288 1.311634 -1.144909
14 8 0 -0.840547 0.543729 -1.288825
15 8 0 -2.886174 -1.454157 -0.952977
16 8 0 -0.960398 3.254019 -0.452616
17 6 0 -4.065736 -1.848349 -0.362507
18 6 0 -2.173845 3.071307 0.131163
19 8 0 -4.985257 -2.119368 -1.089671
20 8 0 -3.102600 3.680871 -0.349242
21 6 0 -4.165711 -1.813047 1.137961
22 6 0 -2.300573 2.282004 1.406305
23 1 0 -2.010531 -3.457346 0.680465
24 1 0 0.196567 -3.567539 1.748862
25 6 0 2.399412 -0.163058 -1.821230
26 1 0 2.132813 -1.519057 2.539096
27 1 0 1.879144 1.347766 2.625440
28 1 0 0.010887 2.801686 2.011500
29 1 0 1.013453 3.229420 -0.559686
30 1 0 0.610084 1.697304 -2.135894
31 1 0 -3.311987 -1.343135 1.612628
32 1 0 -5.082679 -1.281163 1.374177
33 1 0 -4.269747 -2.827865 1.515895
34 1 0 -2.173662 2.971455 2.240840
35 1 0 -3.308565 1.884804 1.443719
36 1 0 -1.563824 1.496732 1.509327
37 6 0 3.205279 -0.492073 0.963848
38 1 0 3.131267 1.481589 0.137736
39 1 0 2.944322 0.704624 -2.199131
40 1 0 1.786968 -0.539835 -2.640151
41 1 0 3.849326 -0.197025 1.789809
42 7 0 4.105842 -0.949958 -0.115274
43 6 0 3.371756 -1.262608 -1.354270
44 1 0 2.898599 -2.571931 1.383678
45 6 0 5.262790 -0.078862 -0.320181
46 1 0 2.810897 -2.182956 -1.192592
47 1 0 4.103220 -1.469600 -2.132893
48 1 0 5.770135 0.065959 0.632500
49 1 0 5.038408 0.916321 -0.730578
50 1 0 5.953849 -0.568454 -1.004606
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999842 0.017611 -0.001211 -0.002174 Ang= 2.04 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 31492800.
NFock= 14 Conv=0.41D-08 -V/T= 2.0041
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002145907 0.001713623 0.000730784
2 6 -0.000432559 0.004866680 -0.002160841
3 6 0.006547117 0.006292839 -0.005461332
4 6 0.006028375 -0.003845874 -0.004562836
5 6 0.000062444 -0.006093298 -0.000811869
6 6 -0.001238522 -0.002954807 0.000660117
7 6 -0.000424554 -0.000224274 -0.001385771
8 6 -0.001981865 -0.000862444 0.001719397
9 6 0.004267055 0.000841035 0.000523087
10 6 0.002202197 0.001108806 0.002688054
11 6 0.006025493 0.006246038 -0.003530132
12 6 -0.003048662 -0.005724239 0.004897056
13 6 -0.003672454 -0.000991241 -0.000248539
14 8 -0.004717954 0.002620901 0.000460282
15 8 -0.002216215 0.000144010 0.005616385
16 8 0.001586743 0.000382082 0.002222789
17 6 0.002814446 -0.000509613 -0.003018904
18 6 0.002286314 0.001225803 -0.008580885
19 8 0.000055870 -0.000005728 0.000022814
20 8 -0.000785980 0.000050622 0.003774408
21 6 0.001768475 -0.000205033 0.000919052
22 6 0.002727099 -0.004938233 0.003192942
23 1 -0.001591096 -0.001156651 0.002183074
24 1 -0.002153156 0.001660262 0.001557945
25 6 -0.004279918 0.001297797 -0.000331014
26 1 -0.002408914 -0.001273195 -0.001077150
27 1 -0.001999933 0.001066494 0.000603035
28 1 0.000219822 0.004031183 -0.000892088
29 1 -0.000794908 0.002648718 -0.002834192
30 1 0.004334272 0.000010179 0.000406199
31 1 -0.001221596 0.000640604 -0.002019819
32 1 -0.001841223 -0.001914228 -0.002213482
33 1 -0.001866531 0.000052602 0.002130167
34 1 -0.001483487 -0.000507970 -0.002019653
35 1 -0.002132695 -0.002386323 0.001746626
36 1 -0.001491165 -0.002412863 0.004453291
37 6 0.001535130 -0.002541142 0.000144851
38 1 0.001125854 0.000140592 -0.002334064
39 1 0.001317570 0.001055766 -0.001322234
40 1 0.001647621 -0.001781789 0.001889015
41 1 -0.002256006 0.002321396 -0.001182144
42 7 -0.000688666 -0.002904197 -0.000851922
43 6 -0.000915159 0.001269506 -0.003490141
44 1 -0.000586957 0.001061337 0.003010719
45 6 -0.000733697 -0.002285568 0.001115743
46 1 -0.000691024 -0.000893978 0.002294477
47 1 0.002272405 0.000870934 0.001553770
48 1 -0.001342100 0.002217790 -0.000412731
49 1 0.000808093 -0.001143371 -0.000928241
50 1 0.001510510 0.001718459 0.001153903
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 2 4 3
DE= 1.47D-03 DEPred=-5.78D-03 R=-2.54D-01
Trust test=-2.54D-01 RLast= 4.84D-01 DXMaxT set to 2.52D-01
ITU= -1 0 1 0
Energy rises -- skip Quadratic/GDIIS search.
R1 2.63431 -0.00453 0.00165 0.00000 0.00166 2.63597
R2 2.62152 -0.00412 -0.00323 0.00000 -0.00322 2.61830
R3 2.59447 -0.00305 0.00286 0.00000 0.00283 2.59730
R4 2.66194 -0.00566 -0.00117 0.00000 -0.00119 2.66075
R5 2.62167 0.00111 -0.00302 0.00000 -0.00302 2.61865
R6 2.65293 -0.00618 -0.00120 0.00000 -0.00122 2.65171
R7 2.03772 0.00287 0.00242 0.00000 0.00242 2.04015
R8 2.66699 -0.00638 -0.00177 0.00000 -0.00177 2.66522
R9 2.04058 0.00307 0.00245 0.00000 0.00245 2.04304
R10 2.62128 -0.00492 -0.00123 0.00000 -0.00120 2.62008
R11 2.86281 -0.00007 0.00353 0.00000 0.00351 2.86632
R12 2.85017 -0.00162 0.00386 0.00000 0.00390 2.85408
R13 2.92559 -0.00111 -0.00339 0.00000 -0.00335 2.92225
R14 2.94105 -0.00205 0.00181 0.00000 0.00185 2.94290
R15 2.92981 0.00003 -0.00107 0.00000 -0.00108 2.92873
R16 2.85305 -0.00341 0.00167 0.00000 0.00169 2.85474
R17 2.95695 -0.00064 -0.00252 0.00000 -0.00254 2.95441
R18 2.06824 0.00208 0.00210 0.00000 0.00210 2.07033
R19 2.06217 0.00257 0.00233 0.00000 0.00233 2.06450
R20 2.93918 -0.00025 0.00206 0.00000 0.00204 2.94122
R21 2.05870 0.00309 0.00043 0.00000 0.00043 2.05913
R22 2.51840 0.00167 0.00014 0.00000 0.00014 2.51854
R23 2.04682 0.00219 0.00067 0.00000 0.00067 2.04749
R24 2.85477 0.00081 0.00271 0.00000 0.00269 2.85746
R25 2.04221 -0.00106 0.00059 0.00000 0.00059 2.04279
R26 2.93953 -0.00388 -0.00684 0.00000 -0.00685 2.93268
R27 2.73294 0.00554 -0.01023 0.00000 -0.01023 2.72271
R28 2.06210 0.00257 0.00541 0.00000 0.00541 2.06750
R29 2.78052 -0.00251 -0.00949 0.00000 -0.00949 2.77103
R30 2.04608 0.00423 0.00293 0.00000 0.00293 2.04901
R31 2.60166 0.00085 -0.01016 0.00000 -0.01016 2.59149
R32 2.56797 0.00758 -0.00595 0.00000 -0.00595 2.56201
R33 2.27375 0.00003 -0.00020 0.00000 -0.00020 2.27356
R34 2.84254 0.00311 0.00427 0.00000 0.00427 2.84682
R35 2.28722 -0.00182 -0.00079 0.00000 -0.00079 2.28643
R36 2.84405 0.00336 0.00190 0.00000 0.00190 2.84595
R37 2.04839 0.00177 0.00143 0.00000 0.00143 2.04982
R38 2.05236 0.00322 0.00186 0.00000 0.00186 2.05422
R39 2.05582 0.00281 0.00104 0.00000 0.00104 2.05686
R40 2.05963 0.00230 0.00022 0.00000 0.00022 2.05985
R41 2.04860 0.00339 0.00228 0.00000 0.00228 2.05089
R42 2.04411 0.00148 0.00442 0.00000 0.00442 2.04853
R43 2.06371 0.00212 0.00178 0.00000 0.00178 2.06548
R44 2.05944 0.00304 0.00199 0.00000 0.00199 2.06143
R45 2.91074 -0.00018 -0.00064 0.00000 -0.00064 2.91010
R46 2.05630 0.00340 0.00225 0.00000 0.00225 2.05855
R47 2.79346 -0.00083 -0.00160 0.00000 -0.00159 2.79187
R48 2.78486 -0.00099 -0.00414 0.00000 -0.00414 2.78072
R49 2.76399 -0.00004 -0.00052 0.00000 -0.00052 2.76347
R50 2.05949 0.00250 0.00237 0.00000 0.00237 2.06186
R51 2.05637 0.00277 0.00166 0.00000 0.00166 2.05803
R52 2.05796 0.00248 0.00137 0.00000 0.00137 2.05932
R53 2.07798 0.00152 0.00034 0.00000 0.00034 2.07832
R54 2.05772 0.00250 0.00161 0.00000 0.00161 2.05933
A1 2.09698 0.00042 0.00082 0.00000 0.00087 2.09785
A2 2.21979 -0.00088 0.00399 0.00000 0.00392 2.22371
A3 1.96564 0.00045 -0.00493 0.00000 -0.00491 1.96074
A4 2.05258 -0.00114 -0.00141 0.00000 -0.00137 2.05120
A5 2.05531 0.00037 0.00211 0.00000 0.00210 2.05740
A6 2.17381 0.00076 -0.00034 0.00000 -0.00035 2.17346
A7 2.11474 0.00099 0.00144 0.00000 0.00144 2.11618
A8 2.08045 0.00014 0.00130 0.00000 0.00130 2.08175
A9 2.08781 -0.00113 -0.00281 0.00000 -0.00280 2.08500
A10 2.10722 0.00030 -0.00045 0.00000 -0.00043 2.10679
A11 2.07021 0.00048 0.00249 0.00000 0.00249 2.07270
A12 2.10575 -0.00078 -0.00208 0.00000 -0.00208 2.10368
A13 2.03061 0.00001 0.00049 0.00000 0.00053 2.03114
A14 2.19021 -0.00142 -0.00081 0.00000 -0.00085 2.18936
A15 2.05658 0.00141 0.00144 0.00000 0.00148 2.05806
A16 2.15130 -0.00054 0.00156 0.00000 0.00155 2.15285
A17 1.91025 0.00076 0.00183 0.00000 0.00186 1.91211
A18 2.21716 -0.00026 -0.00246 0.00000 -0.00245 2.21471
A19 1.87075 0.00007 -0.00801 0.00000 -0.00804 1.86271
A20 1.75232 -0.00120 -0.00513 0.00000 -0.00511 1.74721
A21 1.95383 0.00084 -0.00309 0.00000 -0.00312 1.95071
A22 2.04003 0.00069 0.00511 0.00000 0.00512 2.04515
A23 1.89419 -0.00057 0.00927 0.00000 0.00931 1.90350
A24 1.94830 0.00022 -0.00037 0.00000 -0.00034 1.94795
A25 1.94335 -0.00055 -0.01000 0.00000 -0.00999 1.93335
A26 1.85510 0.00027 0.00227 0.00000 0.00233 1.85743
A27 1.90212 -0.00028 0.00505 0.00000 0.00512 1.90724
A28 2.02963 -0.00060 -0.00364 0.00000 -0.00365 2.02598
A29 1.88083 0.00037 -0.00788 0.00000 -0.00789 1.87295
A30 1.84789 0.00085 0.01587 0.00000 0.01587 1.86376
A31 1.89327 -0.00099 -0.00741 0.00000 -0.00741 1.88585
A32 2.00724 -0.00061 0.00052 0.00000 0.00055 2.00778
A33 1.94683 0.00005 -0.00258 0.00000 -0.00256 1.94426
A34 1.89345 0.00038 -0.00131 0.00000 -0.00130 1.89214
A35 1.84871 0.00001 0.00049 0.00000 0.00050 1.84921
A36 1.86732 0.00123 0.01029 0.00000 0.01028 1.87759
A37 2.10504 -0.00013 0.00005 0.00000 0.00007 2.10511
A38 2.08198 -0.00047 -0.00002 0.00000 -0.00002 2.08196
A39 2.09542 0.00067 0.00009 0.00000 0.00008 2.09550
A40 2.08913 0.00124 0.00424 0.00000 0.00422 2.09335
A41 2.12661 -0.00262 -0.00732 0.00000 -0.00731 2.11930
A42 2.05701 0.00151 0.00417 0.00000 0.00419 2.06120
A43 2.01074 -0.00160 -0.00012 0.00000 -0.00006 2.01068
A44 2.02248 0.01373 0.00318 0.00000 0.00322 2.02570
A45 1.89018 -0.00657 -0.01757 0.00000 -0.01761 1.87257
A46 1.93645 -0.01054 -0.01317 0.00000 -0.01321 1.92324
A47 1.80221 0.00529 0.01622 0.00000 0.01621 1.81841
A48 1.77042 -0.00107 0.01495 0.00000 0.01492 1.78534
A49 1.95619 0.00186 -0.00163 0.00000 -0.00160 1.95459
A50 1.85979 0.00052 -0.00205 0.00000 -0.00199 1.85780
A51 1.96670 -0.00175 0.00322 0.00000 0.00323 1.96993
A52 1.97232 -0.00378 -0.01024 0.00000 -0.01026 1.96206
A53 1.87694 0.00154 0.00343 0.00000 0.00341 1.88036
A54 1.82955 0.00140 0.00752 0.00000 0.00749 1.83704
A55 1.87475 -0.00035 0.00157 0.00000 0.00170 1.87645
A56 2.14641 0.00881 0.01502 0.00000 0.01502 2.16142
A57 2.22625 0.03007 -0.00760 0.00000 -0.00760 2.21865
A58 2.04886 -0.00171 0.00219 0.00000 0.00219 2.05105
A59 2.06923 0.00341 -0.00070 0.00000 -0.00069 2.06853
A60 2.16197 -0.00172 -0.00212 0.00000 -0.00212 2.15986
A61 2.03418 -0.00830 0.00626 0.00000 0.00666 2.04084
A62 2.10562 0.01916 -0.00511 0.00000 -0.00471 2.10090
A63 2.13626 -0.01011 0.00317 0.00000 0.00357 2.13983
A64 1.97647 0.00128 -0.00040 0.00000 -0.00040 1.97607
A65 1.85935 0.00113 0.00802 0.00000 0.00803 1.86738
A66 1.90816 0.00029 0.00400 0.00000 0.00401 1.91216
A67 1.93630 -0.00176 -0.01057 0.00000 -0.01057 1.92573
A68 1.90454 -0.00039 -0.00074 0.00000 -0.00074 1.90381
A69 1.87605 -0.00059 -0.00013 0.00000 -0.00011 1.87595
A70 1.88303 -0.00001 0.00805 0.00000 0.00807 1.89110
A71 1.87517 0.00034 0.00255 0.00000 0.00256 1.87773
A72 1.98676 0.00302 -0.00053 0.00000 -0.00052 1.98624
A73 1.88980 -0.00096 -0.00214 0.00000 -0.00213 1.88767
A74 1.88283 0.00087 0.00573 0.00000 0.00575 1.88858
A75 1.94338 -0.00336 -0.01338 0.00000 -0.01337 1.93001
A76 1.88669 0.00014 0.00195 0.00000 0.00194 1.88863
A77 1.91820 0.00013 0.00210 0.00000 0.00210 1.92030
A78 1.93810 0.00027 0.00245 0.00000 0.00248 1.94057
A79 1.87033 0.00010 -0.00395 0.00000 -0.00395 1.86638
A80 1.93596 -0.00001 -0.00473 0.00000 -0.00472 1.93124
A81 1.91321 -0.00061 0.00194 0.00000 0.00193 1.91515
A82 1.98109 -0.00097 -0.00654 0.00000 -0.00653 1.97455
A83 1.88246 0.00048 0.00388 0.00000 0.00389 1.88635
A84 1.93535 0.00017 0.00382 0.00000 0.00382 1.93917
A85 1.87126 0.00012 -0.00169 0.00000 -0.00170 1.86956
A86 1.93506 0.00018 0.00020 0.00000 0.00021 1.93527
A87 1.85201 0.00010 0.00070 0.00000 0.00070 1.85271
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28 H 4.188971 3.927702 3.469938 5.013104 2.108838
29 H 4.068952 2.976219 3.030769 5.449609 2.839093
30 H 3.214156 2.216607 3.326161 5.217469 3.856923
31 H 4.393535 5.617381 6.224718 5.712686 5.642151
32 H 5.967840 7.119162 7.852476 7.470566 7.239793
33 H 5.554401 6.926242 7.639998 6.702893 7.222598
34 H 4.871499 5.140183 5.209284 6.171300 4.007271
35 H 4.728608 5.288789 5.820511 6.480416 4.949273
36 H 3.192212 3.680033 4.065577 4.809322 3.224746
37 C 2.833092 2.490503 1.563407 1.556425 2.608243
38 H 3.410100 2.170296 1.095573 3.515205 2.113616
39 H 3.458083 2.157628 2.786153 4.406706 4.115685
40 H 2.774974 2.179395 3.474880 4.284366 4.679324
41 H 3.814555 3.437144 2.165171 2.146441 2.818629
42 N 3.497543 2.949326 2.508074 2.498894 3.881331
43 C 3.049972 2.549218 2.933190 3.033162 4.385894
44 H 3.259731 3.798416 3.487653 1.089644 4.228997
45 C 4.704459 3.794233 3.107155 3.801739 4.430863
46 H 2.803764 2.874806 3.436133 2.745067 4.729735
47 H 4.073777 3.490200 3.877533 4.019366 5.370502
48 H 5.285669 4.465589 3.450388 3.968573 4.526292
49 H 4.773482 3.581690 2.932065 4.353382 4.216270
50 H 5.415722 4.554369 4.100087 4.541725 5.482316
11 12 13 14 15
11 C 0.000000
12 C 1.512105 0.000000
13 C 2.587171 1.551908 0.000000
14 O 3.362990 2.508853 1.466366 0.000000
15 O 5.455331 5.085873 4.302639 2.885419 0.000000
16 O 2.505361 1.440794 2.455195 2.794909 5.011597
17 C 6.343164 6.128048 5.542864 4.143922 1.371360
18 C 3.086409 2.504318 3.307415 3.068817 4.482555
19 O 7.403850 7.045532 6.399889 4.947498 2.202871
20 O 4.251743 3.555406 4.278012 3.909806 4.986689
21 C 6.196298 6.320592 6.018969 4.787966 2.474423
22 C 2.913001 2.996745 3.665203 3.220388 3.952973
23 H 6.206616 6.412779 5.647203 4.615765 2.728799
24 H 5.779602 6.358902 5.673965 5.219012 4.611669
25 C 4.327168 3.816993 2.569997 3.337376 5.514406
26 H 4.250538 5.218741 4.963474 5.280772 6.113844
27 H 2.096889 3.457380 4.049015 4.828803 6.528458
28 H 1.080999 2.234891 3.512691 4.078502 5.851924
29 H 2.113491 1.094076 2.106588 3.343138 6.079841
30 H 3.444812 2.146940 1.084292 2.040240 4.876847
31 H 5.249338 5.540333 5.370342 4.303977 2.601737
32 H 6.655997 6.754460 6.623417 5.396163 3.206327
33 H 6.949478 7.181521 6.800159 5.595410 3.144459
34 H 2.947394 3.417661 4.383085 4.179027 4.934660
35 H 3.963542 3.959882 4.395723 3.621745 3.551597
36 H 2.410333 2.674440 3.071420 2.649285 3.514652
37 C 3.815098 4.375592 3.944486 4.746169 6.460959
38 H 2.901882 3.068153 3.011385 4.315490 6.776808
39 H 4.504129 3.847231 2.818287 3.877896 6.346803
40 H 4.946397 4.220207 2.750549 3.118071 5.058378
41 H 4.137348 4.930791 4.775747 5.665015 7.381433
42 N 4.968858 5.190921 4.454931 5.288599 7.068515
43 C 5.199968 5.048675 3.933880 4.567743 6.283017
44 H 5.335253 5.944702 5.261169 5.546167 6.332999
45 C 5.490324 5.647966 5.105211 6.189401 8.288186
46 H 5.526401 5.451319 4.246683 4.546371 5.761896
47 H 6.163225 5.892302 4.732440 5.382540 7.094279
48 H 5.694996 6.094700 5.774924 6.886460 8.934388
49 H 5.099500 5.079484 4.646706 5.886726 8.263960
50 H 6.505840 6.542648 5.849967 6.869838 8.891386
16 17 18 19 20
16 O 0.000000
17 C 5.894762 0.000000
18 C 1.355760 5.101606 0.000000
19 O 6.679864 1.203115 5.855211 0.000000
20 O 2.188137 5.440302 1.209929 5.992179 0.000000
21 C 6.125924 1.506470 5.194055 2.393923 5.613371
22 C 2.484132 4.374476 1.506011 5.308008 2.386553
23 H 6.791802 2.801626 6.353974 3.689653 7.120813
24 H 7.187655 5.058240 7.082757 6.067733 8.106762
25 C 4.979055 6.841987 5.860975 7.663275 6.836944
26 H 6.400664 6.863769 6.682590 8.013114 7.874266
27 H 4.600561 7.341795 5.070331 8.504184 6.248111
28 H 2.695713 6.555907 2.947072 7.615123 4.020046
29 H 1.985975 7.168499 3.275143 8.046846 4.157713
30 H 2.773895 6.160838 3.791619 6.882420 4.560044
31 H 5.467584 2.175918 4.601132 3.272204 5.199826
32 H 6.347935 2.099597 5.248652 2.611052 5.464789
33 H 7.108941 2.133549 6.227973 2.801499 6.691652
34 H 2.977364 5.234355 2.118951 6.189385 2.869024
35 H 3.308663 3.674887 2.105601 4.516055 2.543356
36 H 2.694799 4.124795 2.181974 5.186596 3.250257
37 C 5.770444 7.526080 6.466654 8.599297 7.650483
38 H 4.493035 7.947969 5.520295 8.962301 6.619021
39 H 5.001129 7.690203 6.068028 8.484340 6.988101
40 H 5.155763 6.415008 5.936892 7.107665 6.800987
41 H 6.333482 8.378935 7.038242 9.490807 8.234685
42 N 6.585865 8.235400 7.410662 9.212075 8.541821
43 C 6.314152 7.531188 7.118299 8.391130 8.165448
44 H 7.194108 7.213928 7.604779 8.253542 8.770315
45 C 7.062016 9.499359 8.060180 10.466436 9.158773
46 H 6.636534 6.939768 7.263297 7.780802 8.306922
47 H 7.126028 8.365351 8.001042 9.147468 8.999261
48 H 7.529151 10.081490 8.495150 11.107209 9.626573
49 H 6.451756 9.517829 7.560768 10.461997 8.604628
50 H 7.925038 10.129022 8.944166 11.038215 10.012457
21 22 23 24 25
21 C 0.000000
22 C 4.104811 0.000000
23 H 2.762996 5.335409 0.000000
24 H 4.777589 6.024471 2.454809 0.000000
25 C 7.418359 5.988230 6.047910 5.398139 0.000000
26 H 6.507689 5.807240 4.929751 2.914793 4.568217
27 H 6.960168 4.493984 6.404665 5.194949 4.725367
28 H 6.217704 2.625352 6.604990 6.287687 5.403126
29 H 7.409870 3.982534 7.412766 7.201086 3.921366
30 H 6.813139 4.463568 6.451855 6.567941 2.609532
31 H 1.084718 3.350046 2.696899 4.230990 6.820367
32 H 1.087045 4.209682 3.841473 5.810089 8.258080
33 H 1.088445 5.070679 2.489495 4.545940 7.930446
34 H 4.713038 1.090026 6.000358 6.449534 6.644554
35 H 3.347678 1.085283 5.069754 6.162632 6.657955
36 H 3.884875 1.084035 4.565686 5.020017 5.149402
37 C 7.535161 6.062355 6.007832 4.372373 2.915102
38 H 8.090283 5.585272 7.144675 6.054564 2.693474
39 H 8.280950 6.409623 7.085769 6.431183 1.093006
40 H 7.190055 6.133997 5.830858 5.560653 1.090861
41 H 8.246409 6.588374 6.793767 4.964361 3.892837
42 N 8.455545 7.181112 6.669176 5.069102 2.533142
43 C 7.994885 7.012925 6.165992 5.002618 1.539961
44 H 7.147942 6.894718 5.031529 2.896854 4.028829
45 C 9.735663 8.012242 8.089058 6.498871 3.222379
46 H 7.402876 6.990884 5.337224 4.171350 2.156701
47 H 8.930234 8.000775 7.021419 5.890791 2.170881
48 H 10.171695 8.352306 8.554608 6.763330 4.166134
49 H 9.809021 7.698267 8.412529 7.051769 3.036575
50 H 10.461032 8.940557 8.652499 7.065398 3.662642
26 27 28 29 30
26 H 0.000000
27 H 2.840466 0.000000
28 H 4.805612 2.439357 0.000000
29 H 5.771718 3.795687 2.782412 0.000000
30 H 5.882513 4.939461 4.337219 2.251212 0.000000
31 H 5.603484 5.917908 5.242299 6.633834 6.262291
32 H 7.384909 7.559896 6.530582 7.833524 7.380704
33 H 6.631894 7.460203 6.995784 8.269973 7.620099
34 H 5.928424 4.305214 2.277903 4.280276 5.207695
35 H 6.413676 5.427383 3.682002 4.961549 5.143209
36 H 4.782815 3.767596 2.434503 3.746593 4.022495
37 C 2.165661 2.807216 4.698440 4.590609 4.597101
38 H 3.969225 2.788256 3.863506 2.833699 3.390680
39 H 5.296454 5.005174 5.572256 3.643337 2.539572
40 H 5.276373 5.588718 5.989792 4.420217 2.595837
41 H 2.291029 2.648686 4.879157 5.040983 5.430797
42 N 3.356055 4.215201 5.944525 5.242412 4.824547
43 C 4.084389 4.982527 6.249609 5.174412 4.131739
44 H 1.742176 4.212876 6.100432 6.408752 5.991070
45 C 4.483460 4.730110 6.441103 5.413096 5.277644
46 H 3.835486 5.261624 6.530328 5.770116 4.577324
47 H 5.062228 5.966312 7.227428 5.893117 4.724185
48 H 4.416738 4.583929 6.539120 5.847004 6.054010
49 H 5.014503 4.666436 6.055726 4.671414 4.675236
50 H 5.302079 5.805192 7.483476 6.280140 5.896484
31 32 33 34 35
31 H 0.000000
32 H 1.782652 0.000000
33 H 1.770090 1.754231 0.000000
34 H 3.873126 4.721135 5.601980 0.000000
35 H 2.779937 3.269177 4.370169 1.761595 0.000000
36 H 3.005402 4.263757 4.745624 1.761166 1.783293
37 C 6.673992 8.401895 7.868708 6.319741 6.852387
38 H 7.219868 8.797251 8.674316 5.817586 6.542824
39 H 7.658554 9.058361 8.864002 7.009402 7.164565
40 H 6.736307 8.027858 7.703416 6.925844 6.665672
41 H 7.321237 9.075828 8.554216 6.679010 7.433648
42 N 7.699748 9.376529 8.758836 7.559884 7.938212
43 C 7.379306 8.934177 8.327185 7.587290 7.662042
44 H 6.411345 8.140217 7.185594 7.222503 7.440986
45 C 8.944037 10.609132 10.106218 8.312862 8.868506
46 H 6.858226 8.397668 7.625119 7.614529 7.517719
47 H 8.370931 9.877568 9.244763 8.602861 8.641667
48 H 9.313705 11.028600 10.510134 8.521518 9.247030
49 H 9.012173 10.617006 10.289041 7.998610 8.604873
50 H 9.729324 11.370824 10.791082 9.303018 9.759613
36 37 38 39 40
36 H 0.000000
37 C 5.081423 0.000000
38 H 4.845579 2.152633 0.000000
39 H 5.677550 3.392065 2.511881 0.000000
40 H 5.346369 3.872079 3.719537 1.754786 0.000000
41 H 5.656389 1.089336 2.471452 4.194586 4.900749
42 N 6.206662 1.477395 2.660201 2.895173 3.450708
43 C 6.056844 2.444596 3.171067 2.180232 2.166949
44 H 5.818539 2.152711 4.266550 4.848595 4.628677
45 C 7.125611 2.461918 2.705792 3.066517 4.194644
46 H 5.983122 2.763706 3.943987 3.060577 2.421865
47 H 7.074234 3.370065 3.899111 2.463802 2.545922
48 H 7.473421 2.650733 3.045516 4.034259 5.183564
49 H 6.907571 2.870902 2.199094 2.543105 4.025844
50 H 8.041741 3.383607 3.702653 3.462299 4.471459
41 42 43 44 45
41 H 0.000000
42 N 2.065137 0.000000
43 C 3.352352 1.471491 0.000000
44 H 2.601378 2.526089 3.059134 0.000000
45 C 2.552032 1.462367 2.456001 3.852486 0.000000
46 H 3.725426 2.089246 1.091089 2.584082 3.348250
47 H 4.136480 2.086145 1.089062 3.863581 2.568734
48 H 2.270062 2.090335 3.384883 4.001494 1.089746
49 H 3.019064 2.175366 2.808959 4.620782 1.099799
50 H 3.524337 2.087602 2.697888 4.380150 1.089750
46 47 48 49 50
46 H 0.000000
47 H 1.746201 0.000000
48 H 4.145058 3.582086 0.000000
49 H 3.843221 2.928053 1.767057 0.000000
50 H 3.544643 2.357026 1.762831 1.766115 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.666844 -0.577123 -0.617057
2 6 0 -1.660225 -1.519022 -0.349196
3 6 0 -1.312390 -2.620565 0.455855
4 6 0 -0.036647 -2.728401 1.030216
5 6 0 0.962445 -1.773141 0.750127
6 6 0 0.619968 -0.766385 -0.139533
7 6 0 1.513547 0.343205 -0.640901
8 6 0 2.416388 0.757393 0.544273
9 6 0 2.313710 -1.687379 1.433784
10 6 0 1.600878 1.406577 1.637707
11 6 0 0.572199 2.199059 1.337666
12 6 0 0.279568 2.541929 -0.105687
13 6 0 0.439239 1.368833 -1.109066
14 8 0 -0.804818 0.613782 -1.289199
15 8 0 -2.900740 -1.338297 -0.939710
16 8 0 -0.954999 3.242637 -0.352140
17 6 0 -4.081147 -1.754829 -0.379560
18 6 0 -2.177895 2.948312 0.153807
19 8 0 -4.984359 -2.028648 -1.125695
20 8 0 -3.112202 3.597123 -0.258553
21 6 0 -4.212882 -1.731608 1.120960
22 6 0 -2.324779 1.911370 1.236049
23 1 0 -2.049304 -3.384804 0.651896
24 1 0 0.165321 -3.554984 1.697155
25 6 0 2.406464 -0.125361 -1.817794
26 1 0 2.143544 -1.573323 2.506890
27 1 0 1.881849 1.250217 2.672379
28 1 0 0.017083 2.717595 2.106774
29 1 0 1.029424 3.271837 -0.424984
30 1 0 0.658363 1.793990 -2.082162
31 1 0 -3.378960 -1.245706 1.616023
32 1 0 -5.141446 -1.215087 1.350398
33 1 0 -4.304162 -2.749854 1.494533
34 1 0 -2.237780 2.408796 2.202048
35 1 0 -3.324332 1.495777 1.158488
36 1 0 -1.580435 1.124514 1.191987
37 6 0 3.222094 -0.518506 0.953128
38 1 0 3.147971 1.496886 0.200445
39 1 0 2.965637 0.738104 -2.187138
40 1 0 1.784162 -0.477074 -2.641818
41 1 0 3.872931 -0.254891 1.785937
42 7 0 4.112213 -0.958824 -0.140721
43 6 0 3.366402 -1.245683 -1.376344
44 1 0 2.877911 -2.612196 1.316669
45 6 0 5.271134 -0.090114 -0.342617
46 1 0 2.794630 -2.162827 -1.226677
47 1 0 4.085663 -1.456306 -2.166506
48 1 0 5.790437 0.038317 0.606793
49 1 0 5.048510 0.911572 -0.738369
50 1 0 5.957093 -0.572916 -1.038258
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
Lowest energy guess from the checkpoint file: "heroin34.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999978 0.006564 -0.000328 -0.000855 Ang= 0.76 deg.
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999937 -0.011113 0.000894 0.001306 Ang= -1.29 deg.
Inv3: Mode=1 IEnd= 29918892.
NFock= 11 Conv=0.54D-08 -V/T= 2.0041
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001286834 0.001315370 0.000988355
2 6 -0.001297139 0.004886684 -0.002685077
3 6 0.005071079 0.005287745 -0.004403304
4 6 0.005119446 -0.003072079 -0.004551250
5 6 0.000583051 -0.004430600 -0.000278794
6 6 -0.000270346 -0.001435750 0.001781105
7 6 -0.000191811 -0.001850273 0.000991105
8 6 -0.001473757 -0.001429669 -0.000966894
9 6 0.002632660 -0.000938861 -0.000248618
10 6 0.002162988 0.001069107 0.001914385
11 6 0.004191858 0.003729650 -0.002271996
12 6 -0.003215242 -0.002833480 0.005015761
13 6 -0.002986149 0.003162286 0.000293629
14 8 -0.004151976 0.000152905 0.002173210
15 8 0.002379290 0.001906837 0.005399094
16 8 0.002020749 0.000925231 -0.004031631
17 6 -0.000884202 -0.002361829 -0.003082909
18 6 0.000677779 -0.000595044 -0.000786387
19 8 0.000136009 -0.000333782 0.000153994
20 8 -0.000549923 0.000519704 0.001133648
21 6 0.001422029 0.000526757 0.000766239
22 6 0.001308993 -0.002226623 0.000417444
23 1 -0.001016848 -0.000881922 0.001558977
24 1 -0.001456775 0.001057115 0.001253372
25 6 -0.002711873 0.001741216 -0.000800512
26 1 -0.001744241 -0.000656708 -0.000763238
27 1 -0.001722798 0.000908176 0.000486164
28 1 -0.000421769 0.000835381 -0.001163998
29 1 -0.000381249 -0.000174246 -0.001586151
30 1 0.003274951 -0.000186756 0.000880491
31 1 -0.000925648 0.000998545 -0.001089268
32 1 -0.000930244 -0.001938991 -0.001393667
33 1 -0.001504902 0.000022831 0.001849741
34 1 -0.001818930 -0.000411407 -0.001220970
35 1 -0.000928113 -0.002003107 0.000925093
36 1 -0.000916248 -0.000974286 0.001150449
37 6 0.000934361 -0.001900608 0.000551673
38 1 0.001092504 0.000807394 -0.000598985
39 1 0.000843305 0.000754961 -0.001231304
40 1 0.000966905 -0.001510709 0.001587476
41 1 -0.001627397 0.001722055 -0.001136944
42 7 -0.000844830 -0.002237148 -0.000492282
43 6 -0.000216906 0.000134390 -0.001872702
44 1 -0.000184367 0.001263311 0.002478622
45 6 -0.000690969 -0.001202261 0.000968295
46 1 -0.000962235 -0.000689925 0.001438049
47 1 0.001942193 0.001000903 0.000724749
48 1 -0.001292302 0.001583871 -0.000493574
49 1 0.000523237 -0.001124718 -0.000833934
50 1 0.001322636 0.001088358 0.001103265
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 2 4 3 5
ITU= 0 -1 0 1 0
Eigenvalues --- 0.00515 0.00543 0.00576 0.00637 0.00782
Eigenvalues --- 0.00954 0.00999 0.01006 0.01070 0.01298
Eigenvalues --- 0.01305 0.01362 0.01765 0.01797 0.01860
Eigenvalues --- 0.02087 0.02201 0.02379 0.02386 0.02514
Eigenvalues --- 0.02686 0.02755 0.02789 0.02811 0.02830
Eigenvalues --- 0.03097 0.03410 0.03604 0.03925 0.04186
Eigenvalues --- 0.04243 0.04366 0.04629 0.04955 0.05074
Eigenvalues --- 0.05344 0.05414 0.05624 0.05644 0.05871
Eigenvalues --- 0.06607 0.06688 0.06906 0.06932 0.06935
Eigenvalues --- 0.07017 0.07591 0.07670 0.07698 0.07783
Eigenvalues --- 0.07968 0.08042 0.08635 0.09115 0.09650
Eigenvalues --- 0.09822 0.10473 0.10863 0.11292 0.12855
Eigenvalues --- 0.14240 0.15406 0.15658 0.15929 0.15990
Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16004 0.16058 0.16062
Eigenvalues --- 0.16405 0.17750 0.19574 0.21653 0.22434
Eigenvalues --- 0.22619 0.22789 0.24049 0.24407 0.24536
Eigenvalues --- 0.24954 0.24968 0.24990 0.25065 0.25132
Eigenvalues --- 0.25696 0.26601 0.26839 0.27272 0.27840
Eigenvalues --- 0.29036 0.29376 0.30031 0.30586 0.30730
Eigenvalues --- 0.30895 0.31342 0.31867 0.31922 0.31951
Eigenvalues --- 0.31993 0.32026 0.32033 0.32073 0.32106
Eigenvalues --- 0.32142 0.32196 0.32220 0.32220 0.32231
Eigenvalues --- 0.32238 0.32276 0.32309 0.32339 0.32504
Eigenvalues --- 0.33139 0.33347 0.33400 0.33483 0.34190
Eigenvalues --- 0.34787 0.35867 0.37926 0.38287 0.39889
Eigenvalues --- 0.43664 0.46175 0.48158 0.50558 0.51552
Eigenvalues --- 0.53166 0.53569 0.55378 0.55989 0.56141
Eigenvalues --- 0.56617 0.60024 1.00266 1.00614
R1 2.63597 -0.00462 0.00003 -0.00725 -0.00723 2.62874
R2 2.61830 -0.00365 -0.00006 -0.00184 -0.00192 2.61638
R3 2.59730 -0.00302 0.00005 -0.00785 -0.00777 2.58953
R4 2.66075 -0.00534 -0.00002 -0.00560 -0.00558 2.65517
R5 2.61865 0.00101 -0.00005 0.00417 0.00411 2.62276
R6 2.65171 -0.00581 -0.00002 -0.00609 -0.00607 2.64564
R7 2.04015 0.00202 0.00004 0.00165 0.00169 2.04184
R8 2.66522 -0.00598 -0.00003 -0.00558 -0.00560 2.65962
R9 2.04304 0.00217 0.00004 0.00192 0.00196 2.04500
R10 2.62008 -0.00427 -0.00002 -0.00445 -0.00453 2.61555
R11 2.86632 -0.00080 0.00006 -0.00655 -0.00648 2.85984
R12 2.85408 -0.00200 0.00007 -0.00733 -0.00731 2.84677
R13 2.92225 -0.00009 -0.00006 0.00256 0.00230 2.92455
R14 2.94290 -0.00161 0.00003 -0.00436 -0.00438 2.93851
R15 2.92873 -0.00011 -0.00002 0.00056 0.00055 2.92928
R16 2.85474 -0.00218 0.00003 -0.00539 -0.00544 2.84930
R17 2.95441 -0.00027 -0.00004 0.00309 0.00308 2.95749
R18 2.07033 0.00145 0.00004 0.00095 0.00099 2.07132
R19 2.06450 0.00186 0.00004 0.00158 0.00162 2.06611
R20 2.94122 -0.00071 0.00004 -0.00365 -0.00358 2.93764
R21 2.05913 0.00277 0.00001 0.00522 0.00523 2.06436
R22 2.51854 0.00156 0.00000 0.00232 0.00235 2.52089
R23 2.04749 0.00190 0.00001 0.00307 0.00309 2.05058
R24 2.85746 -0.00023 0.00005 -0.00293 -0.00278 2.85468
R25 2.04279 0.00072 0.00001 0.00055 0.00056 2.04336
R26 2.93268 0.00142 -0.00012 0.00762 0.00764 2.94033
R27 2.72271 0.00530 -0.00018 0.01739 0.01722 2.73992
R28 2.06750 0.00059 0.00009 -0.00378 -0.00369 2.06381
R29 2.77103 0.00031 -0.00016 0.00978 0.00963 2.78066
R30 2.04901 0.00309 0.00005 0.00354 0.00359 2.05261
R31 2.59149 0.00348 -0.00017 0.01375 0.01357 2.60507
R32 2.56201 0.00602 -0.00010 0.01268 0.01257 2.57459
R33 2.27356 0.00039 0.00000 0.00049 0.00048 2.27404
R34 2.84682 0.00177 0.00007 -0.00039 -0.00032 2.84649
R35 2.28643 -0.00110 -0.00001 0.00006 0.00005 2.28648
R36 2.84595 0.00213 0.00003 0.00277 0.00281 2.84875
R37 2.04982 0.00156 0.00002 0.00181 0.00184 2.05166
R38 2.05422 0.00255 0.00003 0.00338 0.00341 2.05763
R39 2.05686 0.00238 0.00002 0.00382 0.00384 2.06070
R40 2.05985 0.00200 0.00000 0.00383 0.00383 2.06368
R41 2.05089 0.00236 0.00004 0.00271 0.00275 2.05364
R42 2.04853 0.00013 0.00008 -0.00323 -0.00315 2.04538
R43 2.06548 0.00166 0.00003 0.00167 0.00170 2.06718
R44 2.06143 0.00234 0.00003 0.00288 0.00292 2.06435
R45 2.91010 -0.00047 -0.00001 -0.00010 -0.00011 2.90999
R46 2.05855 0.00261 0.00004 0.00319 0.00323 2.06178
R47 2.79187 -0.00092 -0.00003 0.00018 0.00014 2.79201
R48 2.78072 -0.00067 -0.00007 0.00330 0.00326 2.78397
R49 2.76347 -0.00022 -0.00001 0.00013 0.00012 2.76360
R50 2.06186 0.00185 0.00004 0.00148 0.00152 2.06338
R51 2.05803 0.00229 0.00003 0.00307 0.00310 2.06112
R52 2.05932 0.00208 0.00002 0.00289 0.00291 2.06224
R53 2.07832 0.00129 0.00001 0.00230 0.00230 2.08062
R54 2.05933 0.00203 0.00003 0.00258 0.00261 2.06193
A1 2.09785 0.00013 0.00001 0.00100 0.00096 2.09881
A2 2.22371 -0.00079 0.00007 -0.00596 -0.00577 2.21794
A3 1.96074 0.00066 -0.00009 0.00502 0.00486 1.96560
A4 2.05120 -0.00069 -0.00003 -0.00073 -0.00083 2.05037
A5 2.05740 0.00051 0.00004 -0.00093 -0.00091 2.05650
A6 2.17346 0.00017 -0.00001 0.00095 0.00093 2.17439
A7 2.11618 0.00076 0.00002 -0.00017 -0.00015 2.11604
A8 2.08175 -0.00002 0.00002 -0.00044 -0.00043 2.08133
A9 2.08500 -0.00073 -0.00005 0.00069 0.00064 2.08564
A10 2.10679 0.00037 -0.00001 0.00070 0.00066 2.10745
A11 2.07270 0.00011 0.00004 -0.00131 -0.00127 2.07143
A12 2.10368 -0.00049 -0.00004 0.00066 0.00062 2.10430
A13 2.03114 -0.00013 0.00001 -0.00021 -0.00026 2.03089
A14 2.18936 -0.00125 -0.00001 -0.00216 -0.00210 2.18727
A15 2.05806 0.00140 0.00002 0.00137 0.00132 2.05938
A16 2.15285 -0.00046 0.00003 -0.00336 -0.00335 2.14950
A17 1.91211 0.00059 0.00003 -0.00024 -0.00026 1.91185
A18 2.21471 -0.00014 -0.00004 0.00247 0.00242 2.21712
A19 1.86271 0.00051 -0.00014 0.00981 0.00968 1.87239
A20 1.74721 -0.00028 -0.00009 0.00516 0.00505 1.75225
A21 1.95071 -0.00028 -0.00005 0.00214 0.00214 1.95285
A22 2.04515 -0.00021 0.00009 -0.00521 -0.00515 2.04000
A23 1.90350 -0.00026 0.00016 -0.01160 -0.01150 1.89200
A24 1.94795 0.00051 -0.00001 0.00217 0.00210 1.95005
A25 1.93335 0.00048 -0.00017 0.01262 0.01236 1.94571
A26 1.85743 -0.00048 0.00004 -0.00236 -0.00242 1.85501
A27 1.90724 0.00010 0.00008 -0.00588 -0.00589 1.90135
A28 2.02598 -0.00027 -0.00006 0.00249 0.00248 2.02846
A29 1.87295 -0.00020 -0.00014 0.00655 0.00646 1.87941
A30 1.86376 0.00039 0.00027 -0.01509 -0.01484 1.84892
A31 1.88585 -0.00022 -0.00013 0.00288 0.00274 1.88860
A32 2.00778 -0.00082 0.00001 -0.00200 -0.00204 2.00575
A33 1.94426 0.00013 -0.00004 0.00329 0.00326 1.94752
A34 1.89214 0.00054 -0.00002 0.00222 0.00221 1.89436
A35 1.84921 -0.00002 0.00001 0.00074 0.00074 1.84995
A36 1.87759 0.00047 0.00018 -0.00687 -0.00667 1.87092
A37 2.10511 0.00007 0.00000 0.00218 0.00215 2.10726
A38 2.08196 -0.00048 0.00000 -0.00300 -0.00300 2.07896
A39 2.09550 0.00041 0.00000 0.00053 0.00053 2.09603
A40 2.09335 0.00062 0.00007 -0.00204 -0.00183 2.09152
A41 2.11930 -0.00077 -0.00013 0.00283 0.00259 2.12189
A42 2.06120 0.00021 0.00007 -0.00247 -0.00249 2.05871
A43 2.01068 -0.00119 0.00000 0.00486 0.00447 2.01515
A44 2.02570 0.00482 0.00005 0.02791 0.02745 2.05316
A45 1.87257 -0.00203 -0.00030 -0.00922 -0.00938 1.86319
A46 1.92324 -0.00094 -0.00023 0.01329 0.01226 1.93550
A47 1.81841 0.00110 0.00028 -0.01351 -0.01322 1.80519
A48 1.78534 -0.00241 0.00026 -0.03515 -0.03461 1.75073
A49 1.95459 0.00133 -0.00003 0.00580 0.00591 1.96050
A50 1.85780 -0.00068 -0.00004 0.00099 0.00076 1.85856
A51 1.96993 -0.00104 0.00006 -0.00543 -0.00539 1.96454
A52 1.96206 -0.00042 -0.00018 0.00146 0.00134 1.96340
A53 1.88036 0.00026 0.00006 0.00358 0.00356 1.88391
A54 1.83704 0.00045 0.00013 -0.00736 -0.00719 1.82985
A55 1.87645 -0.00030 0.00002 -0.00064 -0.00080 1.87564
A56 2.16142 0.00407 0.00026 -0.00369 -0.00343 2.15799
A57 2.21865 0.01900 -0.00013 0.05471 0.05458 2.27323
A58 2.05105 -0.00114 0.00004 -0.00484 -0.00483 2.04622
A59 2.06853 0.00228 -0.00001 0.00657 0.00653 2.07506
A60 2.15986 -0.00112 -0.00004 -0.00067 -0.00073 2.15912
A61 2.04084 -0.00544 0.00010 -0.01768 -0.01770 2.02313
A62 2.10090 0.01223 -0.00010 0.03772 0.03750 2.13840
A63 2.13983 -0.00673 0.00004 -0.01853 -0.01861 2.12122
A64 1.97607 0.00102 -0.00001 0.00465 0.00465 1.98072
A65 1.86738 0.00010 0.00014 -0.00771 -0.00759 1.85979
A66 1.91216 0.00006 0.00007 -0.00343 -0.00337 1.90879
A67 1.92573 -0.00061 -0.00018 0.00737 0.00719 1.93292
A68 1.90381 -0.00037 -0.00001 0.00014 0.00013 1.90394
A69 1.87595 -0.00025 0.00000 -0.00144 -0.00148 1.87447
A70 1.89110 0.00024 0.00014 -0.00578 -0.00566 1.88544
A71 1.87773 -0.00027 0.00004 -0.00532 -0.00530 1.87243
A72 1.98624 0.00203 -0.00001 0.00925 0.00924 1.99548
A73 1.88767 -0.00078 -0.00004 -0.00333 -0.00341 1.88426
A74 1.88858 -0.00014 0.00010 -0.00151 -0.00140 1.88718
A75 1.93001 -0.00119 -0.00023 0.00592 0.00568 1.93569
A76 1.88863 -0.00012 0.00003 -0.00193 -0.00188 1.88676
A77 1.92030 0.00009 0.00004 -0.00200 -0.00197 1.91833
A78 1.94057 0.00017 0.00004 -0.00140 -0.00142 1.93915
A79 1.86638 0.00020 -0.00007 0.00545 0.00538 1.87176
A80 1.93124 0.00025 -0.00008 0.00517 0.00509 1.93632
A81 1.91515 -0.00059 0.00003 -0.00499 -0.00492 1.91022
A82 1.97455 -0.00003 -0.00011 0.00861 0.00848 1.98303
A83 1.88635 -0.00015 0.00007 -0.00326 -0.00318 1.88317
A84 1.93917 0.00033 0.00007 -0.00400 -0.00396 1.93522
A85 1.86956 0.00044 -0.00003 0.00197 0.00193 1.87150
A86 1.93527 -0.00071 0.00000 -0.00503 -0.00500 1.93027
A87 1.85271 0.00016 0.00001 0.00155 0.00158 1.85429
A88 1.95459 0.00040 -0.00003 0.00393 0.00383 1.95842
A89 1.98520 -0.00008 0.00006 -0.00232 -0.00224 1.98296
A90 1.98400 -0.00031 -0.00002 -0.00047 -0.00045 1.98355
A91 1.99855 -0.00031 -0.00006 0.00206 0.00192 2.00047
A92 1.90094 -0.00006 0.00002 -0.00103 -0.00100 1.89995
A93 1.92239 0.00017 0.00002 -0.00127 -0.00122 1.92118
A94 1.89050 -0.00003 0.00006 -0.00435 -0.00426 1.88624
A95 1.88831 0.00023 0.00009 -0.00379 -0.00367 1.88464
A96 1.85777 0.00001 -0.00015 0.00895 0.00878 1.86656
A97 1.90433 0.00043 0.00004 -0.00026 -0.00022 1.90411
A98 2.01563 -0.00118 0.00001 -0.00523 -0.00523 2.01040
A99 1.90053 0.00031 0.00003 -0.00043 -0.00040 1.90013
A100 1.87824 0.00041 0.00003 0.00035 0.00037 1.87861
A101 1.88430 -0.00022 -0.00010 0.00512 0.00502 1.88932
A102 1.87678 0.00029 -0.00001 0.00118 0.00116 1.87794
D1 0.04128 0.00002 -0.00029 0.01456 0.01427 0.05556
D2 -3.05171 0.00043 -0.00042 0.02973 0.02930 -3.02241
D3 -3.05125 -0.00006 -0.00023 0.01292 0.01271 -3.03853
D4 0.13895 0.00035 -0.00036 0.02808 0.02773 0.16668
D5 -0.14749 -0.00010 0.00040 -0.02413 -0.02375 -0.17124
D6 3.07856 -0.00004 0.00022 -0.01074 -0.01058 3.06798
D7 2.95197 -0.00007 0.00035 -0.02300 -0.02267 2.92930
D8 -0.10516 -0.00001 0.00016 -0.00961 -0.00950 -0.11466
D9 2.96324 0.00003 -0.00047 0.02777 0.02728 2.99052
D10 -0.13251 -0.00003 -0.00042 0.02631 0.02588 -0.10663
D11 0.06199 0.00017 0.00003 0.00271 0.00276 0.06475
D12 -3.10361 0.00023 -0.00002 0.00638 0.00635 -3.09726
D13 -3.13175 -0.00027 0.00017 -0.01362 -0.01344 3.13800
D14 -0.01416 -0.00020 0.00012 -0.00996 -0.00985 -0.02401
D15 -2.61879 0.00232 -0.00076 0.10525 0.10449 -2.51430
D16 0.57512 0.00278 -0.00090 0.12163 0.12074 0.69586
D17 -0.06754 -0.00023 0.00015 -0.01158 -0.01145 -0.07899
D18 3.06771 0.00002 0.00003 -0.00233 -0.00233 3.06538
D19 3.09810 -0.00030 0.00020 -0.01524 -0.01503 3.08307
D20 -0.04984 -0.00005 0.00008 -0.00598 -0.00591 -0.05575
D21 -0.03078 0.00005 -0.00006 0.00279 0.00271 -0.02807
D22 3.00511 0.00026 0.00015 -0.00852 -0.00840 2.99671
D23 3.11728 -0.00021 0.00006 -0.00662 -0.00657 3.11070
D24 -0.13002 0.00000 0.00028 -0.01793 -0.01768 -0.14770
D25 0.13883 0.00005 -0.00021 0.01475 0.01454 0.15337
D26 -3.10233 0.00002 0.00001 -0.00125 -0.00123 -3.10355
D27 -2.90533 0.00001 -0.00041 0.02539 0.02501 -2.88032
D28 0.13670 -0.00002 -0.00019 0.00939 0.00924 0.14594
D29 -1.00634 -0.00012 -0.00003 -0.00056 -0.00059 -1.00693
D30 -3.12269 -0.00011 0.00009 -0.00424 -0.00413 -3.12682
D31 1.01802 -0.00021 -0.00012 0.00386 0.00376 1.02178
D32 2.02807 0.00000 0.00019 -0.01212 -0.01195 2.01611
D33 -0.08828 0.00002 0.00031 -0.01580 -0.01549 -0.10377
D34 -2.23076 -0.00009 0.00010 -0.00770 -0.00760 -2.23836
D35 2.41322 -0.00004 0.00012 -0.00847 -0.00833 2.40489
D36 0.27433 0.00012 0.00012 -0.00902 -0.00893 0.26540
D37 -1.79028 -0.00020 0.00020 -0.01525 -0.01506 -1.80534
D38 -0.64014 0.00003 -0.00007 0.00588 0.00585 -0.63429
D39 -2.77903 0.00019 -0.00007 0.00534 0.00525 -2.77379
D40 1.43954 -0.00013 0.00000 -0.00090 -0.00088 1.43866
D41 -1.17404 -0.00006 0.00046 -0.03085 -0.03040 -1.20444
D42 1.04276 -0.00042 0.00029 -0.02111 -0.02080 1.02196
D43 3.04925 -0.00016 0.00068 -0.04281 -0.04211 3.00715
D44 0.76533 -0.00018 0.00030 -0.02064 -0.02039 0.74494
D45 2.98213 -0.00053 0.00014 -0.01089 -0.01079 2.97133
D46 -1.29456 -0.00028 0.00052 -0.03260 -0.03210 -1.32666
D47 2.99906 0.00012 0.00051 -0.03266 -0.03212 2.96694
D48 -1.06733 -0.00023 0.00035 -0.02292 -0.02252 -1.08985
D49 0.93917 0.00002 0.00073 -0.04462 -0.04382 0.89534
D50 1.80757 0.00002 -0.00061 0.03018 0.02961 1.83719
D51 -0.34320 0.00017 -0.00035 0.02411 0.02374 -0.31946
D52 -2.34989 0.00058 -0.00051 0.03521 0.03471 -2.31517
D53 -0.19682 -0.00033 -0.00043 0.01728 0.01693 -0.17988
D54 -2.34759 -0.00017 -0.00017 0.01122 0.01106 -2.33653
D55 1.92891 0.00024 -0.00033 0.02232 0.02203 1.95094
D56 -2.40897 -0.00025 -0.00072 0.03638 0.03575 -2.37322
D57 1.72344 -0.00009 -0.00046 0.03031 0.02988 1.75332
D58 -0.28324 0.00032 -0.00063 0.04141 0.04085 -0.24239
D59 3.06153 -0.00002 -0.00007 0.00650 0.00643 3.06795
D60 1.02811 -0.00025 -0.00003 0.00218 0.00214 1.03025
D61 -1.09731 0.00032 -0.00013 0.01078 0.01062 -1.08669
D62 -1.16628 0.00027 -0.00017 0.01253 0.01234 -1.15394
D63 3.08349 0.00005 -0.00013 0.00821 0.00805 3.09154
D64 0.95807 0.00062 -0.00023 0.01681 0.01653 0.97461
D65 1.12093 0.00018 0.00007 -0.00231 -0.00224 1.11869
D66 -0.91249 -0.00004 0.00011 -0.00663 -0.00652 -0.91901
D67 -3.03791 0.00053 0.00002 0.00197 0.00196 -3.03595
D68 -0.64188 0.00005 -0.00006 0.00335 0.00334 -0.63854
D69 2.53746 -0.00023 -0.00013 0.01216 0.01204 2.54950
D70 -2.76225 0.00050 0.00007 -0.00552 -0.00537 -2.76761
D71 0.41709 0.00023 0.00001 0.00329 0.00334 0.42043
D72 1.43879 0.00032 -0.00014 0.00741 0.00732 1.44612
D73 -1.66505 0.00004 -0.00021 0.01621 0.01603 -1.64902
D74 -1.07930 0.00074 -0.00015 0.01358 0.01345 -1.06585
D75 3.13679 0.00031 -0.00009 0.00810 0.00804 -3.13836
D76 1.11073 0.00003 -0.00018 0.01036 0.01017 1.12090
D77 1.08098 0.00081 -0.00039 0.02990 0.02943 1.11041
D78 -0.98612 0.00038 -0.00033 0.02442 0.02401 -0.96210
D79 -3.01218 0.00010 -0.00042 0.02668 0.02615 -2.98603
D80 -3.11507 0.00067 -0.00040 0.02874 0.02833 -3.08674
D81 1.10102 0.00024 -0.00034 0.02326 0.02292 1.12394
D82 -0.92504 -0.00004 -0.00043 0.02552 0.02505 -0.89999
D83 0.57959 -0.00012 -0.00020 0.00852 0.00825 0.58784
D84 2.65641 -0.00004 -0.00021 0.01086 0.01062 2.66703
D85 -1.61253 0.00004 -0.00021 0.01120 0.01098 -1.60155
D86 -1.53333 0.00032 -0.00003 0.00448 0.00442 -1.52891
D87 0.54349 0.00040 -0.00003 0.00682 0.00679 0.55028
D88 2.55773 0.00047 -0.00003 0.00716 0.00715 2.56489
D89 2.75737 -0.00016 -0.00012 0.00600 0.00585 2.76322
D90 -1.44900 -0.00008 -0.00012 0.00834 0.00822 -1.44078
D91 0.56524 -0.00001 -0.00012 0.00868 0.00858 0.57383
D92 -0.08381 0.00046 0.00004 0.01157 0.01162 -0.07219
D93 -3.07622 -0.00002 -0.00011 0.02507 0.02499 -3.05123
D94 3.01975 0.00071 0.00011 0.00262 0.00275 3.02250
D95 0.02734 0.00023 -0.00005 0.01612 0.01612 0.04346
D96 0.70751 -0.00202 -0.00014 -0.01800 -0.01824 0.68927
D97 2.99236 0.00034 -0.00043 0.03664 0.03642 3.02878
D98 -1.30800 -0.00135 -0.00028 0.00221 0.00188 -1.30612
D99 -2.57835 -0.00164 -0.00001 -0.03060 -0.03070 -2.60905
D100 -0.29351 0.00072 -0.00030 0.02404 0.02396 -0.26954
D101 1.68932 -0.00097 -0.00015 -0.01040 -0.01058 1.67874
D102 -0.51721 0.00171 0.00033 0.00110 0.00147 -0.51574
D103 1.57353 0.00148 0.00014 0.00750 0.00761 1.58115
D104 -2.69351 0.00196 0.00024 0.00155 0.00179 -2.69173
D105 -2.85020 -0.00326 0.00048 -0.05768 -0.05715 -2.90735
D106 -0.75946 -0.00349 0.00029 -0.05128 -0.05101 -0.81047
D107 1.25668 -0.00301 0.00039 -0.05723 -0.05683 1.19985
D108 1.52910 -0.00067 0.00015 -0.01655 -0.01632 1.51278
D109 -2.66334 -0.00090 -0.00004 -0.01015 -0.01018 -2.67352
D110 -0.64720 -0.00042 0.00005 -0.01609 -0.01600 -0.66320
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42 N 3.355067 4.206824 5.944927 5.222695 4.827934
43 C 4.093268 4.985597 6.260314 5.142867 4.121703
44 H 1.745552 4.242572 6.144368 6.403477 5.989296
45 C 4.478273 4.700909 6.423717 5.402864 5.305106
46 H 3.849404 5.284293 6.562643 5.744059 4.557687
47 H 5.073089 5.959030 7.227255 5.851686 4.714887
48 H 4.406985 4.551440 6.520500 5.849417 6.087412
49 H 5.005534 4.619326 6.020084 4.657293 4.713305
50 H 5.300144 5.779598 7.466200 6.262069 5.916552
31 32 33 34 35
31 H 0.000000
32 H 1.789388 0.000000
33 H 1.772621 1.756373 0.000000
34 H 3.822421 4.462918 5.496319 0.000000
35 H 3.043809 3.233293 4.507728 1.762235 0.000000
36 H 2.824811 3.920000 4.566944 1.760570 1.786618
37 C 6.603807 8.333011 7.857967 6.614904 7.179904
38 H 7.149463 8.711514 8.651657 6.097001 6.791805
39 H 7.585046 8.975828 8.858378 7.156537 7.285214
40 H 6.687393 7.978025 7.724259 7.052334 6.790297
41 H 7.250065 9.003059 8.538266 6.999974 7.781157
42 N 7.634833 9.317245 8.762939 7.827646 8.224840
43 C 7.328873 8.890848 8.352342 7.805659 7.898479
44 H 6.385005 8.131416 7.225365 7.527491 7.833926
45 C 8.877429 10.543464 10.106464 8.587429 9.135792
46 H 6.821316 8.374261 7.665923 7.832943 7.778778
47 H 8.329827 9.845678 9.285984 8.808659 8.854426
48 H 9.242668 10.957585 10.500417 8.826003 9.546445
49 H 8.940755 10.540235 10.281980 8.248414 8.830055
50 H 9.665684 11.311357 10.799922 9.564235 10.010237
36 37 38 39 40
36 H 0.000000
37 C 5.408541 0.000000
38 H 5.154063 2.143062 0.000000
39 H 5.870893 3.390368 2.462916 0.000000
40 H 5.506471 3.874079 3.687964 1.760245 0.000000
41 H 5.997648 1.091048 2.467517 4.189491 4.902460
42 N 6.508422 1.477469 2.632861 2.902740 3.451816
43 C 6.313021 2.449237 3.132266 2.184527 2.164443
44 H 6.139845 2.148032 4.253032 4.856746 4.643585
45 C 7.434273 2.460232 2.684812 3.085052 4.204229
46 H 6.231248 2.770990 3.913592 3.064425 2.416937
47 H 7.318422 3.372366 3.848847 2.466958 2.546669
48 H 7.803371 2.649473 3.044047 4.053353 5.194172
49 H 7.196608 2.863158 2.168989 2.561616 4.039534
50 H 8.336706 3.384024 3.674957 3.478889 4.474573
41 42 43 44 45
41 H 0.000000
42 N 2.067628 0.000000
43 C 3.357841 1.473214 0.000000
44 H 2.595356 2.514820 3.070969 0.000000
45 C 2.545278 1.462433 2.457139 3.832011 0.000000
46 H 3.735917 2.088223 1.091892 2.605728 3.346167
47 H 4.137808 2.086170 1.090700 3.877822 2.560702
48 H 2.262773 2.091390 3.387479 3.970622 1.091289
49 H 3.001252 2.172893 2.809195 4.603136 1.101019
50 H 3.523980 2.088400 2.694247 4.362058 1.091129
46 47 48 49 50
46 H 0.000000
47 H 1.753878 0.000000
48 H 4.143364 3.576625 0.000000
49 H 3.842588 2.918002 1.769525 0.000000
50 H 3.537032 2.342991 1.768408 1.768965 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.650168 -0.628323 -0.595079
2 6 0 -1.603696 -1.612459 -0.355632
3 6 0 -1.210640 -2.723524 0.409367
4 6 0 0.067418 -2.799610 0.975766
5 6 0 1.029878 -1.806120 0.716052
6 6 0 0.648839 -0.791346 -0.144614
7 6 0 1.495693 0.359662 -0.621468
8 6 0 2.402817 0.782889 0.558820
9 6 0 2.371862 -1.686514 1.405284
10 6 0 1.604048 1.417173 1.669254
11 6 0 0.558677 2.199586 1.396151
12 6 0 0.223230 2.531925 -0.038782
13 6 0 0.388580 1.362994 -1.052317
14 8 0 -0.845990 0.578735 -1.213500
15 8 0 -2.848809 -1.466809 -0.951255
16 8 0 -1.001915 3.265305 -0.290570
17 6 0 -4.031657 -1.839748 -0.349453
18 6 0 -2.277561 3.014352 0.116763
19 8 0 -4.956060 -2.108796 -1.071393
20 8 0 -3.133950 3.724546 -0.358850
21 6 0 -4.130584 -1.792007 1.152837
22 6 0 -2.610127 1.947804 1.128900
23 1 0 -1.915877 -3.524560 0.578028
24 1 0 0.302595 -3.639660 1.616150
25 6 0 2.400365 -0.043569 -1.813866
26 1 0 2.196808 -1.597535 2.480845
27 1 0 1.915929 1.265084 2.697398
28 1 0 0.027138 2.727026 2.176203
29 1 0 0.961471 3.263965 -0.373222
30 1 0 0.574671 1.793461 -2.032052
31 1 0 -3.274374 -1.323297 1.628166
32 1 0 -5.045871 -1.250484 1.386496
33 1 0 -4.243192 -2.805132 1.540183
34 1 0 -2.594134 2.405795 2.120146
35 1 0 -3.626046 1.618052 0.928472
36 1 0 -1.925835 1.109214 1.134316
37 6 0 3.239848 -0.482012 0.944484
38 1 0 3.126267 1.525476 0.202994
39 1 0 2.928557 0.850650 -2.157403
40 1 0 1.785263 -0.395736 -2.645115
41 1 0 3.888572 -0.213001 1.779455
42 7 0 4.134217 -0.879197 -0.162432
43 6 0 3.393920 -1.147667 -1.407520
44 1 0 2.973932 -2.588224 1.271892
45 6 0 5.277882 0.014581 -0.341032
46 1 0 2.847989 -2.084868 -1.281652
47 1 0 4.121596 -1.308139 -2.203989
48 1 0 5.797517 0.124364 0.612298
49 1 0 5.031306 1.024116 -0.704739
50 1 0 5.968267 -0.434446 -1.056787
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999952 -0.001783 0.000170 -0.009623 Ang= -1.12 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30547443.
NFock= 13 Conv=0.61D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000579455 0.001104201 0.000002015
2 6 -0.000455594 0.002128591 -0.002262874
3 6 0.003455173 0.002478070 -0.002544943
4 6 0.002751229 -0.002229292 -0.001811500
5 6 -0.000301094 -0.003630105 -0.000626158
6 6 -0.000887054 -0.001537716 -0.000272533
7 6 -0.000205904 0.000454752 -0.001644882
8 6 -0.001370007 -0.000204854 0.001682359
9 6 0.002509974 0.001517013 0.000725345
10 6 0.001023431 -0.000075218 0.001628909
11 6 0.002590009 -0.002522252 -0.000462947
12 6 0.001296954 -0.003961706 0.004791029
13 6 -0.002424116 -0.001182235 -0.000991452
14 8 -0.001827859 0.002080225 0.000394426
15 8 -0.002559686 -0.000926650 0.005433305
16 8 -0.003266988 0.001668214 -0.000843885
17 6 0.002666207 0.000167559 -0.001919910
18 6 0.004982704 -0.000864461 0.002260412
19 8 -0.000206784 0.000400691 -0.000446086
20 8 -0.001210616 0.000160787 -0.000703845
21 6 0.001244747 0.000143976 0.001298566
22 6 0.000944361 0.003548846 -0.003636670
23 1 -0.001117038 -0.001151160 0.001082642
24 1 -0.001060902 0.000979470 0.000689562
25 6 -0.002275836 0.000335186 0.000114282
26 1 -0.001263270 -0.000926190 -0.000531200
27 1 -0.000749172 0.000381336 0.000190439
28 1 -0.001884881 -0.001273624 -0.000497382
29 1 0.000403516 0.002038532 -0.001674875
30 1 0.001840847 -0.000079572 -0.000013960
31 1 -0.000665058 0.000275976 -0.001003753
32 1 -0.001147276 -0.000413378 -0.001261633
33 1 -0.000700783 0.000199446 0.000926044
34 1 -0.001268421 0.000130652 -0.000841179
35 1 -0.000445980 -0.000580214 0.001244572
36 1 0.000470372 0.001814618 0.002228016
37 6 0.000876382 -0.000997641 -0.000042980
38 1 0.000490564 -0.000248500 -0.001678279
39 1 0.000692439 0.000520990 -0.000461585
40 1 0.000982960 -0.000748721 0.000796105
41 1 -0.001054574 0.001100187 -0.000369817
42 7 -0.000319202 -0.001440903 -0.000783759
43 6 -0.000770440 0.001278359 -0.002148169
44 1 -0.000499426 0.000132680 0.001183051
45 6 -0.000324436 -0.001359366 0.000610386
46 1 0.000053521 -0.000427305 0.001322836
47 1 0.000885808 0.000075063 0.000941200
48 1 -0.000349540 0.001130918 0.000011555
49 1 0.000429541 -0.000361428 -0.000419650
50 1 0.000600651 0.000896153 0.000338851
-------------------------------------------------------------------
Berny optimization.
DE= -9.15D-04 DEPred=-2.79D-03 R= 3.28D-01
ITU= 0 0 -1 0 1 0
Eigenvalues --- 0.00515 0.00543 0.00577 0.00638 0.00792
Eigenvalues --- 0.00986 0.00999 0.01046 0.01103 0.01298
Eigenvalues --- 0.01306 0.01383 0.01740 0.01775 0.01868
Eigenvalues --- 0.02102 0.02203 0.02382 0.02391 0.02516
Eigenvalues --- 0.02693 0.02766 0.02789 0.02813 0.02830
Eigenvalues --- 0.03088 0.03452 0.03747 0.03897 0.04208
Eigenvalues --- 0.04216 0.04352 0.04556 0.04955 0.05014
Eigenvalues --- 0.05344 0.05538 0.05649 0.05679 0.05850
Eigenvalues --- 0.06577 0.06663 0.06866 0.06910 0.06983
Eigenvalues --- 0.07037 0.07647 0.07705 0.07720 0.07797
Eigenvalues --- 0.07933 0.08018 0.08581 0.09007 0.09595
Eigenvalues --- 0.09826 0.10259 0.10481 0.11163 0.12606
Eigenvalues --- 0.14249 0.15376 0.15669 0.15928 0.15983
Eigenvalues --- 0.15989 0.15998 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16007 0.16056 0.16070
Eigenvalues --- 0.16536 0.17768 0.19641 0.21443 0.22421
Eigenvalues --- 0.22522 0.23491 0.24006 0.24363 0.24521
Eigenvalues --- 0.24923 0.24969 0.24988 0.25070 0.25330
Eigenvalues --- 0.25464 0.26211 0.26827 0.27267 0.27822
Eigenvalues --- 0.29006 0.29339 0.29889 0.30507 0.30683
Eigenvalues --- 0.30850 0.30988 0.31362 0.31869 0.31945
Eigenvalues --- 0.31965 0.31999 0.32034 0.32064 0.32100
Eigenvalues --- 0.32125 0.32187 0.32217 0.32220 0.32231
Eigenvalues --- 0.32241 0.32249 0.32272 0.32338 0.32367
Eigenvalues --- 0.32893 0.33285 0.33371 0.33412 0.33870
Eigenvalues --- 0.34782 0.35891 0.37933 0.38478 0.41655
Eigenvalues --- 0.46102 0.47448 0.49479 0.50676 0.51938
Eigenvalues --- 0.53474 0.53725 0.55317 0.55956 0.56079
Eigenvalues --- 0.58203 0.60544 1.00259 1.00621
R1 2.62874 -0.00069 0.00288 -0.00448 -0.00160 2.62713
R2 2.61638 -0.00214 0.00077 -0.00728 -0.00653 2.60984
R3 2.58953 -0.00146 0.00310 -0.00491 -0.00181 2.58772
R4 2.65517 -0.00333 0.00223 -0.00930 -0.00707 2.64810
R5 2.62276 -0.00023 -0.00164 -0.00019 -0.00183 2.62093
R6 2.64564 -0.00331 0.00242 -0.00978 -0.00736 2.63828
R7 2.04184 0.00191 -0.00067 0.00716 0.00648 2.04832
R8 2.65962 -0.00278 0.00223 -0.00936 -0.00712 2.65250
R9 2.04500 0.00153 -0.00078 0.00672 0.00594 2.05094
R10 2.61555 -0.00209 0.00180 -0.00691 -0.00511 2.61044
R11 2.85984 0.00008 0.00258 -0.00089 0.00170 2.86154
R12 2.84677 -0.00019 0.00292 -0.00214 0.00076 2.84753
R13 2.92455 -0.00076 -0.00092 -0.00198 -0.00294 2.92161
R14 2.93851 -0.00069 0.00175 -0.00172 0.00005 2.93856
R15 2.92928 0.00006 -0.00022 -0.00014 -0.00035 2.92893
R16 2.84930 -0.00117 0.00217 -0.00518 -0.00300 2.84630
R17 2.95749 -0.00018 -0.00123 0.00012 -0.00108 2.95640
R18 2.07132 0.00111 -0.00039 0.00491 0.00451 2.07584
R19 2.06611 0.00131 -0.00065 0.00603 0.00538 2.07149
R20 2.93764 -0.00014 0.00143 -0.00065 0.00078 2.93841
R21 2.06436 0.00105 -0.00209 0.00645 0.00436 2.06872
R22 2.52089 0.00076 -0.00094 0.00259 0.00164 2.52254
R23 2.05058 0.00082 -0.00123 0.00453 0.00330 2.05387
R24 2.85468 -0.00171 0.00111 -0.00230 -0.00121 2.85347
R25 2.04336 0.00202 -0.00023 0.00493 0.00470 2.04806
R26 2.94033 -0.00315 -0.00305 -0.00459 -0.00763 2.93269
R27 2.73992 -0.00500 -0.00686 -0.00319 -0.01005 2.72987
R28 2.06381 0.00234 0.00147 0.00673 0.00820 2.07201
R29 2.78066 -0.00101 -0.00384 -0.00316 -0.00699 2.77367
R30 2.05261 0.00182 -0.00143 0.00910 0.00767 2.06027
R31 2.60507 -0.00168 -0.00541 -0.00141 -0.00682 2.59824
R32 2.57459 -0.00535 -0.00501 -0.00164 -0.00665 2.56794
R33 2.27404 -0.00058 -0.00019 -0.00016 -0.00035 2.27369
R34 2.84649 0.00125 0.00013 0.00661 0.00674 2.85323
R35 2.28648 -0.00022 -0.00002 -0.00091 -0.00093 2.28555
R36 2.84875 -0.00048 -0.00112 0.00301 0.00189 2.85065
R37 2.05166 0.00083 -0.00073 0.00434 0.00361 2.05526
R38 2.05763 0.00133 -0.00136 0.00698 0.00562 2.06325
R39 2.06070 0.00116 -0.00153 0.00616 0.00463 2.06533
R40 2.06368 0.00151 -0.00153 0.00601 0.00448 2.06817
R41 2.05364 0.00099 -0.00110 0.00609 0.00499 2.05863
R42 2.04538 0.00284 0.00126 0.00595 0.00721 2.05259
R43 2.06718 0.00094 -0.00068 0.00484 0.00416 2.07134
R44 2.06435 0.00142 -0.00116 0.00691 0.00575 2.07009
R45 2.90999 0.00000 0.00004 -0.00128 -0.00123 2.90876
R46 2.06178 0.00153 -0.00129 0.00762 0.00633 2.06811
R47 2.79201 -0.00027 -0.00006 -0.00233 -0.00239 2.78962
R48 2.78397 -0.00048 -0.00130 -0.00330 -0.00459 2.77938
R49 2.76360 0.00008 -0.00005 -0.00031 -0.00036 2.76323
R50 2.06338 0.00121 -0.00060 0.00581 0.00521 2.06858
R51 2.06112 0.00106 -0.00123 0.00606 0.00482 2.06595
R52 2.06224 0.00098 -0.00116 0.00544 0.00427 2.06651
R53 2.08062 0.00067 -0.00092 0.00335 0.00243 2.08305
R54 2.06193 0.00103 -0.00104 0.00554 0.00450 2.06643
A1 2.09881 -0.00028 -0.00038 0.00129 0.00087 2.09968
A2 2.21794 0.00057 0.00230 0.00143 0.00373 2.22167
A3 1.96560 -0.00029 -0.00194 -0.00285 -0.00478 1.96082
A4 2.05037 0.00002 0.00033 -0.00175 -0.00142 2.04895
A5 2.05650 0.00256 0.00036 0.00767 0.00806 2.06455
A6 2.17439 -0.00258 -0.00037 -0.00619 -0.00654 2.16785
A7 2.11604 0.00029 0.00006 0.00172 0.00177 2.11780
A8 2.08133 -0.00014 0.00017 0.00069 0.00085 2.08218
A9 2.08564 -0.00015 -0.00026 -0.00248 -0.00274 2.08290
A10 2.10745 0.00005 -0.00026 -0.00032 -0.00058 2.10687
A11 2.07143 0.00046 0.00051 0.00343 0.00393 2.07537
A12 2.10430 -0.00051 -0.00025 -0.00310 -0.00335 2.10095
A13 2.03089 0.00057 0.00010 0.00165 0.00175 2.03264
A14 2.18727 -0.00103 0.00084 -0.00480 -0.00399 2.18328
A15 2.05938 0.00047 -0.00053 0.00408 0.00352 2.06291
A16 2.14950 -0.00063 0.00134 -0.00207 -0.00073 2.14877
A17 1.91185 0.00059 0.00011 0.00389 0.00401 1.91586
A18 2.21712 0.00004 -0.00096 -0.00143 -0.00242 2.21470
A19 1.87239 -0.00022 -0.00386 -0.00429 -0.00813 1.86426
A20 1.75225 -0.00048 -0.00201 -0.00244 -0.00443 1.74783
A21 1.95285 0.00021 -0.00085 -0.00243 -0.00326 1.94959
A22 2.04000 0.00041 0.00205 0.00234 0.00436 2.04436
A23 1.89200 -0.00006 0.00458 0.00344 0.00798 1.89999
A24 1.95005 0.00011 -0.00084 0.00226 0.00140 1.95146
A25 1.94571 -0.00057 -0.00493 -0.00614 -0.01105 1.93466
A26 1.85501 0.00024 0.00097 0.00158 0.00251 1.85752
A27 1.90135 0.00001 0.00235 0.00322 0.00545 1.90680
A28 2.02846 0.00004 -0.00099 -0.00178 -0.00278 2.02568
A29 1.87941 0.00000 -0.00258 -0.00667 -0.00924 1.87017
A30 1.84892 0.00033 0.00592 0.01108 0.01699 1.86591
A31 1.88860 -0.00078 -0.00109 -0.01139 -0.01247 1.87613
A32 2.00575 -0.00024 0.00081 -0.00111 -0.00034 2.00541
A33 1.94752 -0.00002 -0.00130 0.00034 -0.00102 1.94651
A34 1.89436 0.00038 -0.00088 0.00070 -0.00025 1.89411
A35 1.84995 -0.00001 -0.00029 0.00134 0.00102 1.85096
A36 1.87092 0.00071 0.00266 0.01041 0.01309 1.88401
A37 2.10726 -0.00025 -0.00086 -0.00111 -0.00197 2.10529
A38 2.07896 -0.00002 0.00120 -0.00137 -0.00017 2.07879
A39 2.09603 0.00027 -0.00021 0.00235 0.00215 2.09818
A40 2.09152 -0.00016 0.00073 0.00283 0.00342 2.09494
A41 2.12189 -0.00008 -0.00103 -0.00356 -0.00469 2.11720
A42 2.05871 0.00031 0.00099 0.00389 0.00480 2.06351
A43 2.01515 0.00040 -0.00178 -0.00044 -0.00210 2.01305
A44 2.05316 -0.00364 -0.01094 0.00199 -0.00881 2.04435
A45 1.86319 0.00038 0.00374 -0.01367 -0.00996 1.85322
A46 1.93550 0.00189 -0.00489 0.00283 -0.00184 1.93366
A47 1.80519 0.00037 0.00527 0.01107 0.01634 1.82153
A48 1.75073 0.00116 0.01380 -0.00203 0.01161 1.76234
A49 1.96050 -0.00015 -0.00236 -0.00037 -0.00278 1.95772
A50 1.85856 -0.00031 -0.00030 -0.00159 -0.00187 1.85669
A51 1.96454 0.00031 0.00215 -0.00180 0.00035 1.96489
A52 1.96340 -0.00031 -0.00053 -0.00647 -0.00704 1.95636
A53 1.88391 0.00014 -0.00142 0.00592 0.00454 1.88845
A54 1.82985 0.00036 0.00287 0.00426 0.00713 1.83698
A55 1.87564 0.00065 0.00032 0.00304 0.00340 1.87904
A56 2.15799 0.00078 0.00137 0.01421 0.01557 2.17357
A57 2.27323 -0.01646 -0.02176 -0.00027 -0.02203 2.25120
A58 2.04622 0.00009 0.00193 -0.00130 0.00061 2.04683
A59 2.07506 -0.00006 -0.00260 0.00509 0.00247 2.07754
A60 2.15912 -0.00001 0.00029 -0.00249 -0.00222 2.15690
A61 2.02313 0.00606 0.00706 0.00336 0.00977 2.03290
A62 2.13840 -0.01066 -0.01495 -0.00174 -0.01733 2.12107
A63 2.12122 0.00455 0.00742 -0.00317 0.00361 2.12483
A64 1.98072 0.00063 -0.00185 0.00524 0.00338 1.98410
A65 1.85979 0.00132 0.00302 0.00713 0.01014 1.86994
A66 1.90879 -0.00016 0.00134 0.00116 0.00250 1.91129
A67 1.93292 -0.00126 -0.00287 -0.01005 -0.01292 1.92000
A68 1.90394 -0.00026 -0.00005 -0.00197 -0.00203 1.90191
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43 C 4.156732 5.129656 5.190518 4.406177 3.243448
44 H 4.517877 4.946081 4.261860 2.919857 2.169774
45 C 5.963497 7.068703 7.079040 6.065921 4.744487
46 H 3.853373 4.575689 4.440296 3.645499 2.715335
47 H 5.078701 6.023182 6.097847 5.355581 4.280377
48 H 6.606840 7.669528 7.573759 6.453501 5.158172
49 H 5.906301 7.138224 7.354966 6.480845 5.100636
50 H 6.635829 7.696850 7.677183 6.677147 5.430367
6 7 8 9 10
6 C 0.000000
7 C 1.506848 0.000000
8 C 2.451252 1.546048 0.000000
9 C 2.485537 3.009298 2.605822 0.000000
10 C 2.975300 2.513239 1.506196 3.187526 0.000000
11 C 3.329790 2.875180 2.469594 4.275549 1.334869
12 C 3.330584 2.578331 2.858793 4.944322 2.465665
13 C 2.348186 1.555020 2.645983 4.391649 2.977888
14 O 2.284867 2.420694 3.702199 4.725143 3.857810
15 O 3.652704 4.731602 5.902966 5.728071 5.872340
16 O 4.346015 3.832972 4.292094 6.208416 3.739117
17 C 4.801577 5.959189 6.996874 6.641588 6.763147
18 C 4.734616 4.632059 5.165449 6.675416 4.426672
19 O 5.829859 6.927351 8.064363 7.740268 7.889601
20 O 5.837087 5.711767 6.313435 7.864976 5.602084
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22 C 4.339850 4.662139 5.082252 6.058625 4.161755
23 H 3.815440 5.306636 6.084464 4.730958 6.106923
24 H 3.363841 4.730430 4.990516 2.842742 5.168122
25 C 2.529856 1.549923 2.518298 3.601583 3.858830
26 H 3.150415 3.735161 3.062392 1.096187 3.156286
27 H 3.682587 3.452477 2.245550 3.219025 1.086863
28 H 4.212512 3.935272 3.469042 5.033853 2.111861
29 H 4.069089 2.972908 3.022510 5.446938 2.831748
30 H 3.207095 2.215552 3.331055 5.214314 3.862868
31 H 4.360461 5.550892 6.144676 5.695644 5.540220
32 H 5.936155 7.050819 7.769877 7.456927 7.133010
33 H 5.549886 6.898473 7.592148 6.706879 7.139889
34 H 4.990700 5.256874 5.378682 6.361032 4.209457
35 H 4.898937 5.417266 5.994863 6.718871 5.155087
36 H 3.331363 3.825053 4.261897 5.007267 3.443837
37 C 2.830444 2.491162 1.564461 1.554941 2.605139
38 H 3.410181 2.171832 1.098485 3.519910 2.109791
39 H 3.456960 2.159700 2.782495 4.402369 4.107860
40 H 2.774446 2.183722 3.476975 4.279351 4.679990
41 H 3.816257 3.442740 2.170634 2.149564 2.816729
42 N 3.491109 2.949115 2.507865 2.489476 3.876479
43 C 3.046887 2.551100 2.933831 3.026568 4.383239
44 H 3.263081 3.803973 3.496963 1.094719 4.240039
45 C 4.703182 3.801132 3.114149 3.795198 4.432523
46 H 2.801850 2.878374 3.440728 2.740048 4.732019
47 H 4.074585 3.495301 3.881251 4.016953 5.370556
48 H 5.292421 4.480426 3.466813 3.969455 4.537720
49 H 4.770373 3.585588 2.933852 4.346113 4.212879
50 H 5.413515 4.560588 4.108369 4.536515 5.486195
11 12 13 14 15
11 C 0.000000
12 C 1.509993 0.000000
13 C 2.587347 1.551915 0.000000
14 O 3.360207 2.505211 1.467763 0.000000
15 O 5.480639 5.099614 4.306772 2.885713 0.000000
16 O 2.521206 1.444586 2.467143 2.821074 5.072359
17 C 6.302079 6.074471 5.503782 4.100428 1.374931
18 C 3.171197 2.530482 3.323080 3.083298 4.552291
19 O 7.372627 7.006167 6.378138 4.923804 2.203244
20 O 4.318454 3.568390 4.297232 3.962918 5.140453
21 C 6.100081 6.211843 5.938135 4.706338 2.487001
22 C 3.084266 3.069144 3.716816 3.216114 3.948064
23 H 6.233996 6.421450 5.641476 4.603858 2.719111
24 H 5.803064 6.364322 5.665757 5.204883 4.602640
25 C 4.326370 3.816181 2.571236 3.347900 5.514733
26 H 4.263123 5.220717 4.955759 5.259053 6.091348
27 H 2.103203 3.462731 4.046492 4.814572 6.528675
28 H 1.083788 2.236712 3.518011 4.081783 5.891640
29 H 2.098840 1.096463 2.110702 3.348541 6.096936
30 H 3.453121 2.157321 1.090249 2.045693 4.873944
31 H 5.141057 5.419370 5.275846 4.211274 2.628185
32 H 6.535919 6.617347 6.520494 5.298098 3.229272
33 H 6.859750 7.088150 6.742415 5.536451 3.150760
34 H 3.130510 3.498695 4.440847 4.171401 4.906654
35 H 4.144303 4.031475 4.452130 3.636195 3.595455
36 H 2.611127 2.775473 3.148531 2.627903 3.425005
37 C 3.817044 4.376900 3.942439 4.739500 6.453830
38 H 2.892231 3.065931 3.010196 4.313226 6.778368
39 H 4.496710 3.844143 2.821740 3.892326 6.352156
40 H 4.953989 4.225177 2.756940 3.137249 5.060351
41 H 4.137863 4.934953 4.778135 5.660752 7.377282
42 N 4.967799 5.190948 4.453409 5.286826 7.058457
43 C 5.202934 5.049903 3.934564 4.573833 6.277537
44 H 5.355868 5.955897 5.264278 5.542881 6.322610
45 C 5.492155 5.656498 5.113190 6.197251 8.285637
46 H 5.536944 5.455810 4.247874 4.550576 5.751587
47 H 6.167172 5.895234 4.736334 5.394805 7.092425
48 H 5.705520 6.112746 5.790925 6.899589 8.938667
49 H 5.093987 5.084119 4.653018 5.894626 8.263607
50 H 6.509320 6.550884 5.857084 6.878506 8.885913
16 17 18 19 20
16 O 0.000000
17 C 5.873366 0.000000
18 C 1.358894 5.078798 0.000000
19 O 6.668609 1.203187 5.821856 0.000000
20 O 2.185151 5.512339 1.209462 6.053852 0.000000
21 C 6.045802 1.509865 5.133114 2.395204 5.648499
22 C 2.503201 4.249760 1.508498 5.155481 2.378687
23 H 6.849514 2.864694 6.460714 3.728390 7.297920
24 H 7.235113 5.093198 7.198379 6.093940 8.266020
25 C 4.984785 6.842001 5.885652 7.681234 6.856478
26 H 6.427741 6.836457 6.783467 7.987838 7.985849
27 H 4.622410 7.293912 5.170458 8.463257 6.336596
28 H 2.717443 6.517607 3.052702 7.583802 4.108347
29 H 1.972850 7.121140 3.281392 8.015740 4.135278
30 H 2.778008 6.120132 3.776319 6.859656 4.538722
31 H 5.381490 2.186695 4.557935 3.280795 5.248737
32 H 6.231268 2.107935 5.141639 2.617016 5.457835
33 H 7.041926 2.139237 6.179317 2.802208 6.731947
34 H 2.998425 5.075619 2.126135 6.002792 2.852203
35 H 3.327689 3.595886 2.110443 4.375878 2.538273
36 H 2.732509 3.916813 2.191175 4.967756 3.254514
37 C 5.784923 7.510575 6.539778 8.594039 7.716235
38 H 4.488207 7.917323 5.561260 8.945998 6.633919
39 H 4.994484 7.685705 6.075294 8.499888 6.977572
40 H 5.168861 6.426771 5.954690 7.138257 6.821711
41 H 6.348020 8.359900 7.118466 9.481161 8.302520
42 N 6.594062 8.231121 7.465596 9.221047 8.586643
43 C 6.324739 7.542095 7.161203 8.417407 8.204572
44 H 7.228837 7.224702 7.702676 8.268086 8.879552
45 C 7.069778 9.494370 8.111364 10.476787 9.187234
46 H 6.656870 6.959890 7.317791 7.813310 8.368739
47 H 7.134006 8.386651 8.035505 9.186159 9.025716
48 H 7.546681 10.078758 8.564930 11.117975 9.671586
49 H 6.449721 9.504742 7.595492 10.466120 8.609667
50 H 7.931108 10.130894 8.988532 11.056288 10.033774
21 22 23 24 25
21 C 0.000000
22 C 3.948882 0.000000
23 H 2.900182 5.435037 0.000000
24 H 4.852765 6.191889 2.452401 0.000000
25 C 7.394346 6.078766 6.034505 5.380916 0.000000
26 H 6.472006 6.001000 4.906024 2.894398 4.563477
27 H 6.868671 4.699526 6.404566 5.193694 4.719405
28 H 6.117009 2.815434 6.649594 6.325138 5.405980
29 H 7.304817 4.048066 7.418510 7.199233 3.914941
30 H 6.733961 4.483144 6.438099 6.554380 2.605257
31 H 1.087599 3.240621 2.848134 4.315833 6.778684
32 H 1.091822 3.985936 3.984250 5.896115 8.216320
33 H 1.092928 4.937723 2.639017 4.633822 7.939218
34 H 4.500647 1.094426 6.070759 6.602101 6.747794
35 H 3.282150 1.089378 5.261142 6.418325 6.759970
36 H 3.633422 1.086182 4.588610 5.149257 5.275398
37 C 7.497957 6.233744 5.993695 4.355941 2.913044
38 H 8.019849 5.723871 7.139241 6.047253 2.689855
39 H 8.244876 6.489595 7.076457 6.416929 1.096107
40 H 7.182928 6.199375 5.817318 5.544579 1.095447
41 H 8.201637 6.775168 6.782472 4.950283 3.896423
42 N 8.434366 7.330040 6.646972 5.042780 2.530445
43 C 7.992775 7.133549 6.147190 4.980411 1.539251
44 H 7.163374 7.079345 5.013063 2.874901 4.028735
45 C 9.706276 8.164547 8.070276 6.473688 3.223710
46 H 7.420961 7.114072 5.313960 4.146666 2.158670
47 H 8.940205 8.113709 7.004984 5.871202 2.173253
48 H 10.143365 8.530392 8.542675 6.744118 4.173663
49 H 9.763590 7.832475 8.396118 7.028903 3.035062
50 H 10.443632 9.084542 8.629882 7.037818 3.662513
26 27 28 29 30
26 H 0.000000
27 H 2.841465 0.000000
28 H 4.822318 2.445227 0.000000
29 H 5.768290 3.793700 2.770470 0.000000
30 H 5.879430 4.948391 4.350264 2.270196 0.000000
31 H 5.565268 5.816956 5.132617 6.514974 6.171133
32 H 7.349583 7.454783 6.403217 7.697493 7.276280
33 H 6.600615 7.367702 6.893034 8.181115 7.567699
34 H 6.129195 4.537260 2.496108 4.365865 5.245858
35 H 6.669664 5.667125 3.884872 5.018531 5.151029
36 H 4.981242 3.994680 2.620995 3.851541 4.074024
37 C 2.168535 2.799770 4.701206 4.583273 4.599771
38 H 3.977918 2.787799 3.853154 2.820617 3.398015
39 H 5.295047 4.998639 5.566751 3.633156 2.540824
40 H 5.272698 5.589084 6.002521 4.421862 2.589003
41 H 2.297942 2.638974 4.877270 5.035993 5.440923
42 N 3.354989 4.207256 5.944432 5.234241 4.824755
43 C 4.083205 4.977912 6.255684 5.168192 4.127681
44 H 1.750338 4.218758 6.125821 6.411808 5.992783
45 C 4.486659 4.728847 6.441509 5.413218 5.289892
46 H 3.834182 5.261032 6.545561 5.768329 4.571342
47 H 5.066124 5.964918 7.234103 5.887919 4.721093
48 H 4.427866 4.591103 6.546651 5.855954 6.076057
49 H 5.015681 4.661957 6.048103 4.667743 4.687849
50 H 5.307962 5.807367 7.486306 6.280408 5.904933
31 32 33 34 35
31 H 0.000000
32 H 1.785368 0.000000
33 H 1.774888 1.760036 0.000000
34 H 3.702958 4.432907 5.401964 0.000000
35 H 2.812494 3.112871 4.326103 1.764504 0.000000
36 H 2.777909 3.962589 4.527692 1.768564 1.783792
37 C 6.624010 8.353455 7.850362 6.505936 7.058906
38 H 7.133713 8.704874 8.624433 5.980107 6.692110
39 H 7.603271 8.999909 8.861381 7.108472 7.246087
40 H 6.712037 8.003860 7.732140 7.002535 6.738372
41 H 7.264264 9.019299 8.523664 6.885947 7.657818
42 N 7.662808 9.342594 8.765580 7.726300 8.115284
43 C 7.359943 8.918631 8.359451 7.721248 7.805412
44 H 6.420505 8.154700 7.220495 7.413187 7.681760
45 C 8.897305 10.563183 10.104500 8.490679 9.039439
46 H 6.861397 8.406661 7.678202 7.745533 7.672618
47 H 8.361548 9.872909 9.293870 8.732786 8.772026
48 H 9.269555 10.984711 10.504635 8.727766 9.448387
49 H 8.948372 10.550790 10.271302 8.160637 8.748642
50 H 9.693675 11.337227 10.806098 9.473731 9.920309
36 37 38 39 40
36 H 0.000000
37 C 5.285780 0.000000
38 H 5.032712 2.157288 0.000000
39 H 5.802651 3.391025 2.504623 0.000000
40 H 5.438570 3.873714 3.721238 1.762269 0.000000
41 H 5.875219 1.094397 2.480777 4.198354 4.908158
42 N 6.390985 1.476204 2.663715 2.895358 3.449529
43 C 6.209592 2.446024 3.172413 2.182260 2.165441
44 H 6.011925 2.159915 4.277862 4.851103 4.628233
45 C 7.321272 2.463490 2.716938 3.070294 4.197009
46 H 6.126458 2.769062 3.950143 3.066010 2.419465
47 H 7.222030 3.375486 3.901874 2.466734 2.544697
48 H 7.692893 2.659733 3.066743 4.043275 5.192317
49 H 7.090969 2.868318 2.202939 2.542244 4.027360
50 H 8.228883 3.388991 3.714369 3.465146 4.469448
41 42 43 44 45
41 H 0.000000
42 N 2.070593 0.000000
43 C 3.359239 1.470786 0.000000
44 H 2.610580 2.522690 3.057813 0.000000
45 C 2.558171 1.462241 2.453472 3.847374 0.000000
46 H 3.735695 2.091143 1.094647 2.582394 3.347868
47 H 4.146887 2.090753 1.093252 3.864700 2.565732
48 H 2.281081 2.095820 3.387951 4.000971 1.093550
49 H 3.020843 2.172471 2.804566 4.617090 1.102303
50 H 3.536149 2.091960 2.693882 4.374887 1.093508
46 47 48 49 50
46 H 0.000000
47 H 1.752046 0.000000
48 H 4.149774 3.583193 0.000000
49 H 3.842466 2.923275 1.774100 0.000000
50 H 3.541435 2.348565 1.767545 1.771361 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.642925 -0.615120 -0.611531
2 6 0 -1.602951 -1.589502 -0.363254
3 6 0 -1.216266 -2.694088 0.407487
4 6 0 0.056386 -2.773088 0.976044
5 6 0 1.019535 -1.785216 0.717848
6 6 0 0.648066 -0.774631 -0.147578
7 6 0 1.506346 0.367856 -0.625771
8 6 0 2.398005 0.786594 0.565811
9 6 0 2.364680 -1.680092 1.405249
10 6 0 1.570084 1.395706 1.666790
11 6 0 0.529962 2.181707 1.380041
12 6 0 0.216733 2.526641 -0.056269
13 6 0 0.404366 1.369565 -1.073327
14 8 0 -0.822984 0.583827 -1.248134
15 8 0 -2.851003 -1.447521 -0.951307
16 8 0 -1.015232 3.237232 -0.309550
17 6 0 -4.038659 -1.797980 -0.353739
18 6 0 -2.273993 2.941888 0.108644
19 8 0 -4.955392 -2.087837 -1.077093
20 8 0 -3.162158 3.644102 -0.316630
21 6 0 -4.153566 -1.719895 1.149721
22 6 0 -2.530819 1.880155 1.148995
23 1 0 -1.928057 -3.491899 0.585657
24 1 0 0.290142 -3.611235 1.624707
25 6 0 2.415555 -0.054047 -1.807972
26 1 0 2.178554 -1.592176 2.481936
27 1 0 1.856021 1.222417 2.700947
28 1 0 -0.029371 2.682991 2.161358
29 1 0 0.956602 3.277252 -0.358605
30 1 0 0.607454 1.805722 -2.051675
31 1 0 -3.308731 -1.229110 1.627479
32 1 0 -5.075368 -1.179613 1.374337
33 1 0 -4.258126 -2.727242 1.560587
34 1 0 -2.502909 2.348932 2.137548
35 1 0 -3.539172 1.500225 0.988928
36 1 0 -1.816409 1.062063 1.137295
37 6 0 3.237719 -0.474801 0.954787
38 1 0 3.109917 1.554228 0.233261
39 1 0 2.952633 0.834079 -2.160435
40 1 0 1.804360 -0.412422 -2.643442
41 1 0 3.881462 -0.208678 1.798871
42 7 0 4.137763 -0.873883 -0.145136
43 6 0 3.404527 -1.156409 -1.388420
44 1 0 2.955403 -2.592311 1.273665
45 6 0 5.280020 0.019919 -0.330922
46 1 0 2.855812 -2.094625 -1.258360
47 1 0 4.132340 -1.332130 -2.185045
48 1 0 5.803678 0.140769 0.621459
49 1 0 5.030205 1.025221 -0.707794
50 1 0 5.976542 -0.434660 -1.040833
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000064 0.000740 0.000215 Ang= -0.09 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30051675.
NFock= 12 Conv=0.79D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000188374 -0.000348969 -0.000970503
2 6 -0.000736860 0.000305594 -0.002760785
3 6 -0.000111231 -0.000644182 0.000887142
4 6 -0.000721036 0.000104832 0.000561220
5 6 0.000349006 0.000095992 0.000256258
6 6 0.000220283 0.000698118 0.000688143
7 6 0.000296538 -0.000390640 0.000703414
8 6 -0.000277580 0.000125015 -0.000313594
9 6 -0.000552034 0.000154444 0.000081272
10 6 -0.000330524 -0.000077892 -0.000620975
11 6 -0.000873355 -0.001014279 0.000247665
12 6 0.001085994 -0.000410240 0.001688316
13 6 0.000241533 0.001133298 -0.000943075
14 8 -0.000639119 -0.000769157 -0.000220730
15 8 0.001005893 -0.000430278 0.004169925
16 8 0.000009099 0.000546010 -0.000977042
17 6 -0.001093461 0.000343766 -0.000672454
18 6 -0.002951657 0.001357772 -0.004435124
19 8 -0.000004519 -0.000307770 -0.000982950
20 8 0.001352752 -0.000840164 0.002105555
21 6 0.000230445 0.000205883 0.000191064
22 6 0.000655364 0.000521203 0.001603443
23 1 0.000194492 -0.000162858 -0.000436046
24 1 0.000416724 -0.000121113 -0.000330643
25 6 0.000582815 -0.000046609 -0.000360543
26 1 0.000282842 0.000015319 0.000111029
27 1 0.000303179 -0.000262055 -0.000125776
28 1 0.000096642 -0.000183239 0.000152855
29 1 0.000225071 -0.000329560 0.000413601
30 1 -0.000772912 -0.000393613 0.000554823
31 1 0.000137347 -0.000000487 0.000218042
32 1 0.000199009 0.000439815 0.000392823
33 1 0.000578238 0.000132408 -0.000141711
34 1 0.000853711 -0.000078620 -0.000095446
35 1 -0.000061107 0.000423708 -0.000136584
36 1 -0.000105606 0.000111207 -0.000327087
37 6 0.000089138 0.000584677 0.000077806
38 1 0.000155654 0.000107185 0.000665239
39 1 -0.000205736 -0.000097244 0.000198855
40 1 -0.000273244 0.000271897 -0.000316158
41 1 0.000388142 -0.000458533 0.000158552
42 7 -0.000006658 0.000179207 -0.000219160
43 6 -0.000021642 0.000024134 0.000357810
44 1 -0.000035968 -0.000257580 -0.000640164
45 6 -0.000012221 0.000227343 0.000074336
46 1 0.000171757 0.000199110 -0.000218346
47 1 -0.000370142 -0.000214504 -0.000335087
48 1 0.000243118 -0.000308474 0.000151440
49 1 -0.000151736 0.000123739 0.000085418
50 1 -0.000244812 -0.000283613 -0.000216062
-------------------------------------------------------------------
Berny optimization.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 4 3 5 6 7
DE= -8.26D-04 DEPred=-9.16D-04 R= 9.02D-01
TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.2926D-01
ITU= 1 0 0 -1 0 1 0
Eigenvalues --- 0.00512 0.00539 0.00575 0.00635 0.00792
Eigenvalues --- 0.00974 0.00999 0.01050 0.01223 0.01302
Eigenvalues --- 0.01344 0.01536 0.01618 0.01766 0.01863
Eigenvalues --- 0.02177 0.02238 0.02378 0.02496 0.02558
Eigenvalues --- 0.02691 0.02785 0.02811 0.02829 0.02861
Eigenvalues --- 0.03134 0.03466 0.03729 0.03912 0.04183
Eigenvalues --- 0.04225 0.04375 0.04594 0.04953 0.05079
Eigenvalues --- 0.05351 0.05518 0.05637 0.05664 0.05857
Eigenvalues --- 0.06613 0.06706 0.06859 0.06877 0.06971
Eigenvalues --- 0.07040 0.07568 0.07664 0.07681 0.07741
Eigenvalues --- 0.07962 0.08063 0.08644 0.09054 0.09630
Eigenvalues --- 0.09805 0.10419 0.10587 0.11192 0.12752
Eigenvalues --- 0.14246 0.15299 0.15690 0.15912 0.15971
Eigenvalues --- 0.15987 0.15997 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16002 0.16054 0.16067 0.16191
Eigenvalues --- 0.16521 0.17784 0.19671 0.21612 0.22394
Eigenvalues --- 0.22580 0.23283 0.23942 0.24411 0.24498
Eigenvalues --- 0.24784 0.24976 0.24984 0.25116 0.25305
Eigenvalues --- 0.26210 0.26730 0.26845 0.27277 0.27832
Eigenvalues --- 0.29303 0.29551 0.30468 0.30691 0.30759
Eigenvalues --- 0.30864 0.31232 0.31867 0.31937 0.31966
Eigenvalues --- 0.31970 0.32025 0.32059 0.32101 0.32112
Eigenvalues --- 0.32171 0.32185 0.32220 0.32226 0.32232
Eigenvalues --- 0.32240 0.32258 0.32339 0.32352 0.32561
Eigenvalues --- 0.33255 0.33366 0.33382 0.33532 0.34369
Eigenvalues --- 0.35495 0.35879 0.37947 0.38576 0.41475
Eigenvalues --- 0.46045 0.47378 0.48348 0.49946 0.51426
Eigenvalues --- 0.52502 0.53603 0.55288 0.55994 0.56118
Eigenvalues --- 0.57632 0.58776 1.00262 1.00619
R1 2.62713 0.00040 0.00027 -0.00137 -0.00110 2.62603
R2 2.60984 0.00051 0.00109 -0.00305 -0.00193 2.60791
R3 2.58772 0.00004 0.00030 -0.00409 -0.00373 2.58400
R4 2.64810 -0.00011 0.00118 -0.00582 -0.00461 2.64349
R5 2.62093 -0.00018 0.00031 0.00083 0.00113 2.62207
R6 2.63828 0.00002 0.00123 -0.00613 -0.00487 2.63341
R7 2.04832 -0.00029 -0.00109 0.00456 0.00347 2.05179
R8 2.65250 0.00032 0.00119 -0.00477 -0.00358 2.64892
R9 2.05094 -0.00054 -0.00099 0.00359 0.00259 2.05353
R10 2.61044 0.00028 0.00085 -0.00346 -0.00264 2.60781
R11 2.86154 0.00010 -0.00028 -0.00083 -0.00108 2.86046
R12 2.84753 0.00000 -0.00013 -0.00138 -0.00156 2.84597
R13 2.92161 0.00017 0.00049 -0.00010 0.00037 2.92197
R14 2.93856 0.00012 -0.00001 -0.00117 -0.00127 2.93729
R15 2.92893 -0.00026 0.00006 -0.00009 -0.00003 2.92890
R16 2.84630 0.00055 0.00050 -0.00335 -0.00284 2.84346
R17 2.95640 -0.00011 0.00018 0.00082 0.00101 2.95741
R18 2.07584 -0.00024 -0.00076 0.00280 0.00205 2.07788
R19 2.07149 -0.00030 -0.00090 0.00342 0.00252 2.07401
R20 2.93841 -0.00004 -0.00013 -0.00073 -0.00083 2.93759
R21 2.06872 -0.00068 -0.00073 0.00290 0.00217 2.07089
R22 2.52254 -0.00031 -0.00027 0.00137 0.00112 2.52366
R23 2.05387 -0.00038 -0.00055 0.00222 0.00166 2.05554
R24 2.85347 -0.00008 0.00020 -0.00261 -0.00238 2.85109
R25 2.04806 -0.00010 -0.00079 0.00300 0.00221 2.05027
R26 2.93269 -0.00017 0.00128 -0.00539 -0.00413 2.92856
R27 2.72987 -0.00081 0.00168 -0.00216 -0.00048 2.72939
R28 2.07201 -0.00030 -0.00137 0.00409 0.00271 2.07473
R29 2.77367 0.00078 0.00117 0.00123 0.00240 2.77607
R30 2.06027 -0.00084 -0.00128 0.00445 0.00316 2.06344
R31 2.59824 -0.00075 0.00114 -0.00029 0.00085 2.59910
R32 2.56794 -0.00124 0.00111 -0.00235 -0.00123 2.56671
R33 2.27369 -0.00009 0.00006 -0.00045 -0.00039 2.27331
R34 2.85323 -0.00116 -0.00113 0.00221 0.00108 2.85431
R35 2.28555 0.00007 0.00016 -0.00065 -0.00049 2.28506
R36 2.85065 -0.00062 -0.00032 0.00060 0.00029 2.85094
R37 2.05526 -0.00013 -0.00060 0.00213 0.00153 2.05679
R38 2.06325 -0.00062 -0.00094 0.00340 0.00246 2.06570
R39 2.06533 -0.00046 -0.00078 0.00318 0.00240 2.06774
R40 2.06817 -0.00059 -0.00075 0.00293 0.00218 2.07034
R41 2.05863 -0.00043 -0.00084 0.00299 0.00215 2.06078
R42 2.05259 -0.00017 -0.00121 0.00399 0.00278 2.05537
R43 2.07134 -0.00030 -0.00070 0.00244 0.00174 2.07309
R44 2.07009 -0.00049 -0.00096 0.00370 0.00273 2.07283
R45 2.90876 -0.00005 0.00021 -0.00052 -0.00032 2.90844
R46 2.06811 -0.00061 -0.00106 0.00389 0.00283 2.07094
R47 2.78962 -0.00031 0.00040 -0.00182 -0.00142 2.78821
R48 2.77938 -0.00009 0.00077 -0.00156 -0.00080 2.77858
R49 2.76323 -0.00030 0.00006 -0.00032 -0.00026 2.76297
R50 2.06858 -0.00033 -0.00087 0.00316 0.00229 2.07087
R51 2.06595 -0.00052 -0.00081 0.00280 0.00199 2.06794
R52 2.06651 -0.00042 -0.00072 0.00264 0.00193 2.06844
R53 2.08305 -0.00018 -0.00041 0.00195 0.00154 2.08460
R54 2.06643 -0.00042 -0.00075 0.00270 0.00194 2.06838
A1 2.09968 -0.00067 -0.00015 -0.00110 -0.00127 2.09841
A2 2.22167 0.00053 -0.00063 0.00196 0.00140 2.22307
A3 1.96082 0.00015 0.00080 -0.00086 -0.00011 1.96071
A4 2.04895 0.00058 0.00024 0.00074 0.00096 2.04991
A5 2.06455 0.00154 -0.00135 0.01065 0.00929 2.07384
A6 2.16785 -0.00212 0.00109 -0.01188 -0.01078 2.15707
A7 2.11780 -0.00002 -0.00030 0.00041 0.00012 2.11792
A8 2.08218 -0.00038 -0.00014 -0.00133 -0.00149 2.08069
A9 2.08290 0.00040 0.00046 0.00077 0.00122 2.08412
A10 2.10687 -0.00022 0.00010 -0.00116 -0.00107 2.10580
A11 2.07537 0.00019 -0.00066 0.00325 0.00260 2.07797
A12 2.10095 0.00003 0.00056 -0.00209 -0.00153 2.09942
A13 2.03264 0.00021 -0.00029 0.00242 0.00209 2.03473
A14 2.18328 -0.00007 0.00067 -0.00421 -0.00348 2.17980
A15 2.06291 -0.00015 -0.00059 0.00183 0.00124 2.06414
A16 2.14877 0.00008 0.00012 -0.00273 -0.00257 2.14620
A17 1.91586 -0.00013 -0.00067 0.00313 0.00241 1.91827
A18 2.21470 0.00005 0.00041 -0.00060 -0.00019 2.21451
A19 1.86426 0.00006 0.00136 -0.00169 -0.00032 1.86394
A20 1.74783 0.00021 0.00074 0.00096 0.00165 1.74947
A21 1.94959 -0.00009 0.00055 0.00083 0.00138 1.95097
A22 2.04436 -0.00014 -0.00073 0.00014 -0.00060 2.04377
A23 1.89999 -0.00003 -0.00134 -0.00121 -0.00253 1.89745
A24 1.95146 -0.00001 -0.00023 0.00109 0.00088 1.95233
A25 1.93466 0.00002 0.00185 -0.00286 -0.00105 1.93361
A26 1.85752 -0.00003 -0.00042 0.00136 0.00094 1.85846
A27 1.90680 -0.00002 -0.00091 -0.00114 -0.00202 1.90478
A28 2.02568 0.00022 0.00046 0.00332 0.00382 2.02950
A29 1.87017 -0.00001 0.00155 -0.00319 -0.00165 1.86852
A30 1.86591 -0.00020 -0.00284 0.00250 -0.00033 1.86559
A31 1.87613 0.00007 0.00209 -0.00874 -0.00666 1.86947
A32 2.00541 0.00004 0.00006 -0.00022 -0.00016 2.00525
A33 1.94651 0.00000 0.00017 0.00151 0.00169 1.94819
A34 1.89411 0.00008 0.00004 0.00056 0.00060 1.89471
A35 1.85096 -0.00001 -0.00017 0.00053 0.00036 1.85132
A36 1.88401 -0.00018 -0.00219 0.00627 0.00407 1.88809
A37 2.10529 -0.00005 0.00033 -0.00300 -0.00272 2.10257
A38 2.07879 0.00019 0.00003 0.00072 0.00077 2.07956
A39 2.09818 -0.00015 -0.00036 0.00195 0.00161 2.09978
A40 2.09494 -0.00014 -0.00057 -0.00125 -0.00184 2.09311
A41 2.11720 0.00015 0.00078 -0.00045 0.00036 2.11756
A42 2.06351 -0.00004 -0.00080 0.00319 0.00240 2.06592
A43 2.01305 0.00023 0.00035 -0.00267 -0.00241 2.01064
A44 2.04435 -0.00175 0.00147 -0.00404 -0.00255 2.04180
A45 1.85322 0.00078 0.00167 -0.00383 -0.00213 1.85109
A46 1.93366 0.00153 0.00031 0.00718 0.00758 1.94124
A47 1.82153 -0.00069 -0.00274 0.00615 0.00341 1.82494
A48 1.76234 -0.00012 -0.00194 -0.00224 -0.00421 1.75813
A49 1.95772 -0.00008 0.00047 -0.00188 -0.00150 1.95622
A50 1.85669 -0.00007 0.00031 0.00116 0.00140 1.85809
A51 1.96489 0.00013 -0.00006 -0.00136 -0.00137 1.96352
A52 1.95636 0.00047 0.00118 -0.00098 0.00032 1.95668
A53 1.88845 -0.00020 -0.00076 0.00379 0.00305 1.89151
A54 1.83698 -0.00024 -0.00119 -0.00081 -0.00201 1.83497
A55 1.87904 -0.00012 -0.00057 0.00381 0.00306 1.88211
A56 2.17357 -0.00368 -0.00261 -0.00111 -0.00372 2.16984
A57 2.25120 -0.00489 0.00369 -0.01644 -0.01275 2.23845
A58 2.04683 0.00104 -0.00010 -0.00012 -0.00026 2.04657
A59 2.07754 -0.00168 -0.00041 0.00118 0.00074 2.07827
A60 2.15690 0.00064 0.00037 -0.00003 0.00031 2.15722
A61 2.03290 0.00154 -0.00164 0.00952 0.00668 2.03958
A62 2.12107 -0.00281 0.00290 -0.00717 -0.00548 2.11559
A63 2.12483 0.00142 -0.00060 0.00499 0.00317 2.12800
A64 1.98410 -0.00014 -0.00057 0.00382 0.00325 1.98735
A65 1.86994 0.00009 -0.00170 0.00580 0.00410 1.87404
A66 1.91129 -0.00053 -0.00042 -0.00254 -0.00295 1.90834
A67 1.92000 0.00019 0.00216 -0.00517 -0.00301 1.91699
A68 1.90191 0.00016 0.00034 -0.00178 -0.00143 1.90048
A69 1.87338 0.00024 0.00018 -0.00027 -0.00008 1.87330
A70 1.89350 -0.00108 -0.00135 -0.00233 -0.00367 1.88983
A71 1.87730 0.00039 -0.00081 0.00440 0.00358 1.88088
A72 1.99403 0.00015 0.00024 0.00212 0.00236 1.99639
A73 1.88148 0.00022 0.00047 -0.00213 -0.00165 1.87983
A74 1.89185 0.00024 -0.00078 0.00302 0.00225 1.89410
A75 1.92255 0.00007 0.00220 -0.00535 -0.00315 1.91940
A76 1.88825 0.00000 -0.00025 -0.00009 -0.00035 1.88790
A77 1.92142 -0.00003 -0.00052 0.00169 0.00118 1.92260
A78 1.94330 -0.00006 -0.00069 0.00249 0.00180 1.94510
A79 1.86838 -0.00001 0.00057 -0.00057 0.00000 1.86838
A80 1.93169 -0.00004 0.00078 -0.00189 -0.00110 1.93058
A81 1.90929 0.00013 0.00016 -0.00172 -0.00157 1.90772
A82 1.97757 0.00013 0.00091 0.00067 0.00156 1.97913
A83 1.88749 -0.00012 -0.00072 0.00143 0.00072 1.88821
A84 1.93903 -0.00003 -0.00064 -0.00050 -0.00114 1.93789
A85 1.87058 0.00007 0.00015 0.00045 0.00061 1.87119
A86 1.92690 -0.00005 0.00056 -0.00359 -0.00302 1.92388
A87 1.85645 -0.00001 -0.00036 0.00181 0.00144 1.85789
A88 1.95824 0.00001 0.00003 0.00110 0.00113 1.95937
A89 1.98854 -0.00010 -0.00093 0.00326 0.00232 1.99086
A90 1.98172 0.00007 0.00031 -0.00089 -0.00059 1.98113
A91 1.99670 0.00006 0.00063 -0.00044 0.00020 1.99690
A92 1.90090 0.00007 -0.00016 0.00036 0.00020 1.90110
A93 1.92222 -0.00010 -0.00017 -0.00075 -0.00093 1.92129
A94 1.89031 -0.00002 -0.00068 0.00187 0.00119 1.89150
A95 1.89120 -0.00003 -0.00110 0.00233 0.00123 1.89243
A96 1.85722 0.00003 0.00156 -0.00360 -0.00204 1.85518
A97 1.90813 -0.00010 -0.00067 0.00222 0.00155 1.90968
A98 2.00851 0.00011 0.00032 -0.00176 -0.00144 2.00707
A99 1.90282 -0.00008 -0.00045 0.00151 0.00106 1.90388
A100 1.88126 -0.00003 -0.00044 0.00153 0.00108 1.88234
A101 1.88212 0.00008 0.00121 -0.00326 -0.00205 1.88007
A102 1.87708 0.00001 0.00014 -0.00048 -0.00034 1.87674
D1 0.03978 0.00028 0.00264 0.00077 0.00341 0.04320
D2 -3.03954 0.00045 0.00287 0.00948 0.01240 -3.02713
D3 -3.04957 0.00011 0.00185 0.00078 0.00265 -3.04692
D4 0.15430 0.00027 0.00207 0.00950 0.01164 0.16594
D5 -0.15385 -0.00030 -0.00291 -0.00807 -0.01098 -0.16483
D6 3.07616 -0.00034 -0.00137 -0.00573 -0.00708 3.06907
D7 2.94282 -0.00013 -0.00226 -0.00800 -0.01028 2.93254
D8 -0.11036 -0.00017 -0.00072 -0.00566 -0.00638 -0.11674
D9 2.97500 0.00041 0.00260 0.01934 0.02194 2.99694
D10 -0.11783 0.00026 0.00188 0.01937 0.02126 -0.09657
D11 0.07005 -0.00007 -0.00089 0.00601 0.00512 0.07517
D12 -3.09784 -0.00014 0.00010 -0.00101 -0.00092 -3.09877
D13 -3.13785 -0.00010 -0.00123 -0.00236 -0.00352 -3.14137
D14 -0.02256 -0.00017 -0.00024 -0.00937 -0.00956 -0.03213
D15 -2.50682 0.00029 -0.00125 0.06917 0.06792 -2.43890
D16 0.70163 0.00036 -0.00097 0.07796 0.07699 0.77862
D17 -0.07421 -0.00014 -0.00080 -0.00552 -0.00632 -0.08053
D18 3.06491 -0.00002 0.00008 -0.00550 -0.00543 3.05948
D19 3.09369 -0.00005 -0.00178 0.00153 -0.00022 3.09347
D20 -0.05037 0.00006 -0.00090 0.00155 0.00066 -0.04971
D21 -0.03233 0.00013 0.00071 -0.00187 -0.00116 -0.03349
D22 3.00679 0.00008 -0.00169 -0.00114 -0.00283 3.00395
D23 3.11177 0.00001 -0.00018 -0.00189 -0.00207 3.10971
D24 -0.13230 -0.00003 -0.00258 -0.00116 -0.00374 -0.13604
D25 0.14658 0.00012 0.00114 0.00864 0.00979 0.15637
D26 -3.09910 0.00016 -0.00075 0.00604 0.00530 -3.09379
D27 -2.89990 0.00017 0.00328 0.00834 0.01164 -2.88826
D28 0.13761 0.00020 0.00139 0.00574 0.00715 0.14477
D29 -1.01226 -0.00002 0.00089 -0.00489 -0.00400 -1.01625
D30 -3.12240 -0.00020 -0.00074 0.00091 0.00017 -3.12223
D31 1.00968 0.00001 0.00203 -0.00860 -0.00658 1.00310
D32 2.02524 -0.00005 -0.00153 -0.00412 -0.00565 2.01958
D33 -0.08491 -0.00023 -0.00316 0.00168 -0.00149 -0.08639
D34 -2.23601 -0.00002 -0.00039 -0.00784 -0.00824 -2.24425
D35 2.40767 0.00003 -0.00046 -0.00952 -0.01004 2.39763
D36 0.26874 0.00006 -0.00056 -0.00945 -0.01002 0.25872
D37 -1.79979 -0.00002 -0.00093 -0.01158 -0.01253 -1.81232
D38 -0.64132 -0.00001 0.00118 -0.00695 -0.00580 -0.64713
D39 -2.78025 0.00001 0.00108 -0.00687 -0.00579 -2.78603
D40 1.43441 -0.00006 0.00071 -0.00900 -0.00830 1.42611
D41 -1.17925 -0.00042 -0.00422 -0.00165 -0.00586 -1.18511
D42 1.03809 -0.00015 -0.00270 0.00158 -0.00110 1.03699
D43 3.04693 -0.00041 -0.00666 0.00466 -0.00197 3.04496
D44 0.76151 -0.00018 -0.00277 -0.00152 -0.00434 0.75717
D45 2.97885 0.00008 -0.00126 0.00171 0.00042 2.97927
D46 -1.29550 -0.00017 -0.00522 0.00479 -0.00045 -1.29595
D47 2.99625 -0.00033 -0.00491 -0.00099 -0.00592 2.99033
D48 -1.06959 -0.00006 -0.00339 0.00224 -0.00116 -1.07075
D49 0.93925 -0.00032 -0.00735 0.00532 -0.00204 0.93721
D50 1.81680 0.00058 0.00341 0.01936 0.02277 1.83957
D51 -0.32807 0.00009 0.00144 0.02094 0.02235 -0.30572
D52 -2.33141 0.00035 0.00272 0.02193 0.02464 -2.30677
D53 -0.18951 0.00043 0.00161 0.02072 0.02234 -0.16717
D54 -2.33438 -0.00006 -0.00036 0.02230 0.02193 -2.31246
D55 1.94546 0.00020 0.00092 0.02329 0.02421 1.96968
D56 -2.39923 0.00059 0.00436 0.02130 0.02565 -2.37358
D57 1.73908 0.00010 0.00238 0.02288 0.02524 1.76432
D58 -0.26426 0.00036 0.00366 0.02387 0.02752 -0.23674
D59 3.06407 0.00006 0.00065 0.00042 0.00105 3.06512
D60 1.02785 0.00009 0.00040 0.00022 0.00060 1.02846
D61 -1.09275 -0.00002 0.00101 -0.00042 0.00058 -1.09217
D62 -1.16472 0.00007 0.00181 -0.00193 -0.00011 -1.16483
D63 3.08225 0.00009 0.00156 -0.00212 -0.00056 3.08169
D64 0.96165 -0.00001 0.00217 -0.00277 -0.00058 0.96107
D65 1.12132 -0.00014 -0.00044 -0.00187 -0.00230 1.11903
D66 -0.91489 -0.00012 -0.00069 -0.00207 -0.00274 -0.91763
D67 -3.03549 -0.00022 -0.00008 -0.00271 -0.00277 -3.03826
D68 -0.65703 -0.00022 0.00310 -0.01849 -0.01535 -0.67238
D69 2.53059 0.00010 0.00317 -0.01050 -0.00732 2.52326
D70 -2.77835 -0.00036 0.00180 -0.02048 -0.01862 -2.79698
D71 0.40926 -0.00003 0.00187 -0.01249 -0.01059 0.39867
D72 1.42217 -0.00023 0.00401 -0.02342 -0.01939 1.40278
D73 -1.67340 0.00009 0.00408 -0.01543 -0.01136 -1.68476
D74 -1.07075 0.00005 0.00082 0.00465 0.00548 -1.06527
D75 3.14149 -0.00004 0.00056 0.00272 0.00328 -3.13841
D76 1.11032 0.00006 0.00177 -0.00003 0.00175 1.11207
D77 1.09111 0.00020 0.00323 0.00425 0.00747 1.09858
D78 -0.97983 0.00011 0.00297 0.00232 0.00527 -0.97457
D79 -3.01100 0.00021 0.00418 -0.00043 0.00374 -3.00727
D80 -3.10709 0.00018 0.00341 0.00409 0.00750 -3.09959
D81 1.10515 0.00009 0.00315 0.00215 0.00531 1.11045
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33 H 1.094199 5.004919 2.642596 4.615568 7.922160
34 H 4.539201 1.095579 6.181854 6.713733 6.781909
35 H 3.317574 1.090519 5.306261 6.445765 6.713688
36 H 3.697360 1.087654 4.706252 5.227843 5.268576
37 C 7.438885 6.228657 5.990402 4.349332 2.912484
38 H 7.965800 5.689395 7.138760 6.044836 2.684716
39 H 8.213788 6.467226 7.075140 6.410259 1.097030
40 H 7.167244 6.205024 5.815948 5.537630 1.096893
41 H 8.135006 6.762868 6.779079 4.944049 3.897931
42 N 8.385373 7.324547 6.642279 5.031863 2.530109
43 C 7.959680 7.136981 6.144695 4.970845 1.539080
44 H 7.111299 7.107192 5.007638 2.863007 4.030033
45 C 9.657907 8.147712 8.066963 6.463195 3.226422
46 H 7.394575 7.136429 5.312336 4.137952 2.159563
47 H 8.913825 8.114936 7.003867 5.862430 2.173217
48 H 10.092257 8.517649 8.542000 6.736004 4.179720
49 H 9.717543 7.804187 8.395467 7.020967 3.040333
50 H 10.399247 9.069187 8.624645 7.025657 3.662072
26 27 28 29 30
26 H 0.000000
27 H 2.848603 0.000000
28 H 4.845745 2.448682 0.000000
29 H 5.765194 3.791853 2.775786 0.000000
30 H 5.877743 4.955681 4.352210 2.283125 0.000000
31 H 5.462729 5.730165 5.116079 6.510633 6.136162
32 H 7.246642 7.335656 6.325435 7.664951 7.230694
33 H 6.544322 7.312659 6.884798 8.185039 7.543288
34 H 6.198386 4.561607 2.507298 4.387860 5.256595
35 H 6.647940 5.616898 3.845560 4.987903 5.086475
36 H 4.974386 3.914300 2.527579 3.801753 4.048313
37 C 2.169579 2.802439 4.707367 4.563719 4.605171
38 H 3.981484 2.791132 3.842972 2.787659 3.410250
39 H 5.292989 4.995253 5.553438 3.593266 2.542908
40 H 5.269410 5.588672 6.003587 4.401803 2.577947
41 H 2.301277 2.642503 4.881239 5.016867 5.451122
42 N 3.355035 4.208572 5.944685 5.203555 4.827250
43 C 4.081943 4.978386 6.257169 5.138543 4.123917
44 H 1.752556 4.227557 6.149344 6.403834 5.993395
45 C 4.488928 4.733026 6.436861 5.378327 5.301548
46 H 3.835265 5.266535 6.558613 5.749682 4.565289
47 H 5.067058 5.965894 7.232231 5.851946 4.715795
48 H 4.435081 4.603861 6.550426 5.831180 6.095784
49 H 5.016219 4.661290 6.034452 4.627265 4.704566
50 H 5.311698 5.812562 7.480858 6.240747 5.910617
31 32 33 34 35
31 H 0.000000
32 H 1.785209 0.000000
33 H 1.775672 1.762058 0.000000
34 H 3.792776 4.408836 5.464010 0.000000
35 H 2.895039 3.120734 4.373250 1.765291 0.000000
36 H 2.859805 3.978263 4.610896 1.772125 1.783967
37 C 6.540387 8.270629 7.811027 6.553151 7.020410
38 H 7.066334 8.624385 8.589547 5.995961 6.634128
39 H 7.553157 8.956031 8.843942 7.126293 7.190196
40 H 6.674229 7.984004 7.726488 7.042830 6.700293
41 H 7.174691 8.923944 8.477683 6.927065 7.617711
42 N 7.585389 9.275487 8.734234 7.769746 8.074775
43 C 7.297461 8.874618 8.341246 7.768406 7.768815
44 H 6.335919 8.085517 7.185654 7.490472 7.669107
45 C 8.823118 10.494387 10.073566 8.522434 8.993280
46 H 6.802776 8.372905 7.665584 7.810116 7.650575
47 H 8.304076 9.838084 9.281451 8.776070 8.734262
48 H 9.193819 10.909379 10.471643 8.765654 9.409279
49 H 8.880355 10.483234 10.242435 8.178438 8.694814
50 H 9.620932 11.275752 10.778316 9.505955 9.873763
36 37 38 39 40
36 H 0.000000
37 C 5.259057 0.000000
38 H 4.970534 2.158284 0.000000
39 H 5.776409 3.390788 2.497809 0.000000
40 H 5.454427 3.874577 3.718330 1.764173 0.000000
41 H 5.833995 1.095895 2.484953 4.200159 4.910977
42 N 6.372313 1.475455 2.660935 2.895513 3.449598
43 C 6.211372 2.445979 3.167582 2.182004 2.165211
44 H 6.030591 2.163417 4.281892 4.853302 4.629470
45 C 7.286683 2.464601 2.718460 3.073925 4.199465
46 H 6.153175 2.772645 3.949776 3.067020 2.418552
47 H 7.224270 3.376554 3.895892 2.465404 2.543492
48 H 7.656242 2.665704 3.078014 4.050542 5.197821
49 H 7.043890 2.867556 2.201009 2.548320 4.033476
50 H 8.200645 3.391196 3.713949 3.465334 4.467472
41 42 43 44 45
41 H 0.000000
42 N 2.072119 0.000000
43 C 3.361007 1.470363 0.000000
44 H 2.613985 2.523779 3.059445 0.000000
45 C 2.560898 1.462101 2.452531 3.847333 0.000000
46 H 3.740518 2.092547 1.095860 2.585458 3.347566
47 H 4.149748 2.092072 1.094307 3.867770 2.563766
48 H 2.288588 2.097583 3.388600 4.001674 1.094571
49 H 3.020065 2.172028 2.805805 4.617964 1.103120
50 H 3.541611 2.093378 2.690777 4.375516 1.094537
46 47 48 49 50
46 H 0.000000
47 H 1.752522 0.000000
48 H 4.150738 3.581487 0.000000
49 H 3.844981 2.923506 1.776286 0.000000
50 H 3.537906 2.343022 1.767878 1.772630 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.650809 -0.623509 -0.611880
2 6 0 -1.600262 -1.611641 -0.381181
3 6 0 -1.202103 -2.727443 0.362662
4 6 0 0.068683 -2.805162 0.929240
5 6 0 1.020972 -1.805164 0.688292
6 6 0 0.643077 -0.783988 -0.159514
7 6 0 1.494496 0.369306 -0.621139
8 6 0 2.380543 0.778664 0.578116
9 6 0 2.362185 -1.701391 1.382290
10 6 0 1.546450 1.375128 1.679305
11 6 0 0.516821 2.175348 1.391259
12 6 0 0.217172 2.529116 -0.044475
13 6 0 0.389296 1.370586 -1.059286
14 8 0 -0.843106 0.586984 -1.218089
15 8 0 -2.852629 -1.485335 -0.965036
16 8 0 -0.996762 3.269730 -0.297363
17 6 0 -4.036114 -1.795222 -0.336534
18 6 0 -2.257158 2.987246 0.122668
19 8 0 -4.984370 -2.037764 -1.035925
20 8 0 -3.154171 3.632503 -0.368431
21 6 0 -4.099370 -1.752056 1.171959
22 6 0 -2.515637 1.920928 1.158129
23 1 0 -1.908973 -3.535264 0.525881
24 1 0 0.312743 -3.652949 1.563723
25 6 0 2.412537 -0.030875 -1.804048
26 1 0 2.163777 -1.629012 2.459298
27 1 0 1.823131 1.187619 2.714425
28 1 0 -0.046057 2.674020 2.173323
29 1 0 0.973106 3.268784 -0.339156
30 1 0 0.582171 1.801307 -2.043955
31 1 0 -3.226433 -1.297288 1.636496
32 1 0 -4.998304 -1.193290 1.445116
33 1 0 -4.217333 -2.768720 1.558934
34 1 0 -2.537918 2.397747 2.144253
35 1 0 -3.505912 1.505633 0.968083
36 1 0 -1.775748 1.123919 1.176323
37 6 0 3.227149 -0.482302 0.955514
38 1 0 3.089525 1.554249 0.254293
39 1 0 2.944977 0.866538 -2.142623
40 1 0 1.808385 -0.384232 -2.648627
41 1 0 3.865336 -0.223215 1.807910
42 7 0 4.133721 -0.860378 -0.145464
43 6 0 3.409020 -1.130542 -1.395978
44 1 0 2.959663 -2.609619 1.244213
45 6 0 5.273793 0.039250 -0.314720
46 1 0 2.867843 -2.076860 -1.284093
47 1 0 4.141766 -1.288304 -2.193287
48 1 0 5.798691 0.145043 0.639939
49 1 0 5.020104 1.050544 -0.674999
50 1 0 5.973273 -0.400613 -1.032536
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 -0.002277 -0.000518 -0.000260 Ang= -0.27 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30108672.
NFock= 12 Conv=0.57D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000471034 -0.001265740 -0.001196611
2 6 0.000160500 -0.000736466 -0.001996373
3 6 -0.001757451 -0.001774764 0.002702118
4 6 -0.002432195 0.001329574 0.002144383
5 6 0.000427610 0.001811122 0.000441365
6 6 0.000155423 0.001252495 0.000330892
7 6 0.000371044 0.000251563 0.000992717
8 6 0.000290052 0.000658832 -0.000171716
9 6 -0.001772891 0.000102858 -0.000147236
10 6 -0.001198982 0.000060853 -0.001751773
11 6 -0.002455258 -0.000116705 0.000425391
12 6 0.001201013 0.001330422 -0.001621468
13 6 0.001564353 -0.000158242 -0.001076621
14 8 0.000665398 -0.001156063 -0.000962148
15 8 0.000474222 -0.001234294 0.002689954
16 8 -0.000956465 0.000357912 -0.002280072
17 6 -0.001292022 0.001649149 -0.000736445
18 6 0.003403687 -0.002543742 0.008282287
19 8 0.000245763 -0.000624579 -0.000869971
20 8 -0.001272266 0.001132311 -0.002918326
21 6 -0.000590414 -0.000420122 -0.000528122
22 6 -0.002402777 0.000409176 -0.001237823
23 1 0.000854765 0.000551190 -0.001146911
24 1 0.001013053 -0.000563290 -0.000823883
25 6 0.001633850 -0.000552204 -0.000162954
26 1 0.000972849 0.000434841 0.000348761
27 1 0.000785886 -0.000627374 -0.000177814
28 1 0.000761841 0.000252724 0.000689146
29 1 0.000185397 -0.000347394 0.001570056
30 1 -0.001829499 -0.000195631 0.000353329
31 1 0.000387367 -0.000515143 0.000482916
32 1 0.000715600 0.000820905 0.001134184
33 1 0.001032548 0.000155432 -0.000781052
34 1 0.000467745 0.000062569 0.000962065
35 1 0.000501636 0.000899235 -0.000870410
36 1 0.000145998 -0.000734848 -0.001475366
37 6 -0.000178415 0.001106945 -0.000090053
38 1 -0.000253422 -0.000106205 0.001069741
39 1 -0.000512317 -0.000398013 0.000545654
40 1 -0.000749783 0.000783907 -0.000865387
41 1 0.000987806 -0.001105580 0.000502959
42 7 0.000455283 0.000987879 0.000060468
43 6 0.000119943 -0.000229788 0.001276129
44 1 0.000130215 -0.000562663 -0.001437177
45 6 0.000204546 0.000732907 -0.000275580
46 1 0.000319472 0.000448786 -0.000870854
47 1 -0.000959091 -0.000443271 -0.000655766
48 1 0.000564675 -0.000899439 0.000230524
49 1 -0.000382915 0.000461156 0.000390577
50 1 -0.000674410 -0.000733181 -0.000497704
-------------------------------------------------------------------
Berny optimization.
Swapping is turned off.
8
DE= -3.77D-04 DEPred=-6.66D-04 R= 5.66D-01
ITU= 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00384 0.00523 0.00571 0.00581 0.00741
Eigenvalues --- 0.00870 0.00995 0.01012 0.01201 0.01302
Eigenvalues --- 0.01343 0.01425 0.01764 0.01858 0.01958
Eigenvalues --- 0.02190 0.02360 0.02405 0.02502 0.02693
Eigenvalues --- 0.02769 0.02785 0.02813 0.02829 0.03102
Eigenvalues --- 0.03447 0.03673 0.03912 0.04162 0.04217
Eigenvalues --- 0.04300 0.04384 0.04742 0.04954 0.05098
Eigenvalues --- 0.05345 0.05505 0.05645 0.05659 0.05869
Eigenvalues --- 0.06612 0.06739 0.06847 0.06859 0.06976
Eigenvalues --- 0.07032 0.07590 0.07658 0.07680 0.07811
Eigenvalues --- 0.08063 0.08111 0.08634 0.09007 0.09689
Eigenvalues --- 0.09808 0.10362 0.10520 0.11180 0.12716
Eigenvalues --- 0.14289 0.15560 0.15707 0.15928 0.15972
Eigenvalues --- 0.15985 0.15996 0.16000 0.16000 0.16000
Eigenvalues --- 0.16001 0.16052 0.16067 0.16137 0.16322
Eigenvalues --- 0.16520 0.17805 0.19691 0.21753 0.22409
Eigenvalues --- 0.22645 0.23305 0.24039 0.24407 0.24495
Eigenvalues --- 0.24776 0.24990 0.25023 0.25159 0.25276
Eigenvalues --- 0.26215 0.26676 0.26834 0.27277 0.27822
Eigenvalues --- 0.29305 0.29516 0.30525 0.30589 0.30811
Eigenvalues --- 0.30864 0.31462 0.31871 0.31935 0.31961
Eigenvalues --- 0.31998 0.32024 0.32049 0.32101 0.32123
Eigenvalues --- 0.32157 0.32200 0.32221 0.32231 0.32233
Eigenvalues --- 0.32249 0.32273 0.32334 0.32345 0.32893
Eigenvalues --- 0.33247 0.33363 0.33408 0.34011 0.34637
Eigenvalues --- 0.35879 0.37352 0.38355 0.38714 0.41645
Eigenvalues --- 0.46052 0.47599 0.48348 0.50493 0.51598
Eigenvalues --- 0.52717 0.53634 0.55306 0.56009 0.56458
Eigenvalues --- 0.58107 0.61516 1.00265 1.00632
En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7
RFO step: Lambda=-2.50394990D-04.
DidBck=T Rises=F RFO-DIIS coefs: 0.71478 0.28522
R1 2.62603 0.00069 0.00031 -0.00171 -0.00140 2.62463
R2 2.60791 0.00189 0.00055 -0.00009 0.00050 2.60841
R3 2.58400 0.00073 0.00106 -0.00603 -0.00488 2.57912
R4 2.64349 0.00221 0.00131 -0.00441 -0.00306 2.64043
R5 2.62207 0.00037 -0.00032 0.00343 0.00311 2.62518
R6 2.63341 0.00214 0.00139 -0.00495 -0.00351 2.62989
R7 2.05179 -0.00149 -0.00099 0.00239 0.00140 2.05319
R8 2.64892 0.00214 0.00102 -0.00280 -0.00178 2.64715
R9 2.05353 -0.00142 -0.00074 0.00130 0.00056 2.05409
R10 2.60781 0.00143 0.00075 -0.00212 -0.00141 2.60640
R11 2.86046 0.00044 0.00031 -0.00134 -0.00098 2.85948
R12 2.84597 0.00029 0.00045 -0.00295 -0.00259 2.84338
R13 2.92197 0.00044 -0.00010 0.00225 0.00212 2.92409
R14 2.93729 0.00074 0.00036 -0.00142 -0.00120 2.93610
R15 2.92890 -0.00029 0.00001 -0.00017 -0.00016 2.92875
R16 2.84346 0.00140 0.00081 -0.00293 -0.00211 2.84135
R17 2.95741 -0.00021 -0.00029 0.00129 0.00101 2.95842
R18 2.07788 -0.00084 -0.00058 0.00132 0.00073 2.07861
R19 2.07401 -0.00102 -0.00072 0.00173 0.00101 2.07502
R20 2.93759 0.00010 0.00024 -0.00169 -0.00141 2.93618
R21 2.07089 -0.00151 -0.00062 0.00097 0.00035 2.07124
R22 2.52366 -0.00079 -0.00032 0.00098 0.00068 2.52434
R23 2.05554 -0.00097 -0.00047 0.00098 0.00050 2.05604
R24 2.85109 0.00101 0.00068 -0.00230 -0.00160 2.84949
R25 2.05027 -0.00105 -0.00063 0.00105 0.00042 2.05069
R26 2.92856 -0.00058 0.00118 -0.00769 -0.00654 2.92203
R27 2.72939 0.00013 0.00014 0.00305 0.00318 2.73258
R28 2.07473 -0.00099 -0.00077 0.00132 0.00055 2.07527
R29 2.77607 0.00025 -0.00069 0.00604 0.00534 2.78141
R30 2.06344 -0.00185 -0.00090 0.00142 0.00052 2.06395
R31 2.59910 -0.00122 -0.00024 0.00317 0.00293 2.60203
R32 2.56671 0.00046 0.00035 0.00113 0.00148 2.56819
R33 2.27331 0.00035 0.00011 -0.00034 -0.00023 2.27308
R34 2.85431 -0.00153 -0.00031 -0.00154 -0.00184 2.85247
R35 2.28506 -0.00014 0.00014 -0.00076 -0.00062 2.28444
R36 2.85094 -0.00020 -0.00008 0.00046 0.00038 2.85131
R37 2.05679 -0.00073 -0.00044 0.00075 0.00031 2.05710
R38 2.06570 -0.00149 -0.00070 0.00108 0.00038 2.06608
R39 2.06774 -0.00124 -0.00069 0.00157 0.00088 2.06862
R40 2.07034 -0.00096 -0.00062 0.00199 0.00137 2.07171
R41 2.06078 -0.00123 -0.00061 0.00097 0.00035 2.06113
R42 2.05537 -0.00158 -0.00079 0.00082 0.00003 2.05539
R43 2.07309 -0.00084 -0.00050 0.00094 0.00045 2.07353
R44 2.07283 -0.00136 -0.00078 0.00162 0.00084 2.07366
R45 2.90844 0.00008 0.00009 -0.00033 -0.00024 2.90820
R46 2.07094 -0.00155 -0.00081 0.00143 0.00062 2.07156
R47 2.78821 0.00000 0.00040 -0.00160 -0.00120 2.78700
R48 2.77858 0.00006 0.00023 -0.00020 0.00002 2.77860
R49 2.76297 -0.00036 0.00008 -0.00067 -0.00059 2.76238
R50 2.07087 -0.00102 -0.00065 0.00136 0.00070 2.07158
R51 2.06794 -0.00121 -0.00057 0.00083 0.00026 2.06820
R52 2.06844 -0.00105 -0.00055 0.00104 0.00049 2.06893
R53 2.08460 -0.00065 -0.00044 0.00130 0.00086 2.08546
R54 2.06838 -0.00109 -0.00055 0.00093 0.00038 2.06875
A1 2.09841 -0.00039 0.00036 -0.00280 -0.00248 2.09593
A2 2.22307 0.00002 -0.00040 0.00044 0.00014 2.22321
A3 1.96071 0.00037 0.00003 0.00235 0.00233 1.96304
A4 2.04991 0.00041 -0.00027 0.00226 0.00194 2.05185
A5 2.07384 -0.00028 -0.00265 0.01210 0.00944 2.08328
A6 2.15707 -0.00013 0.00307 -0.01527 -0.01219 2.14488
A7 2.11792 -0.00007 -0.00003 0.00011 0.00009 2.11802
A8 2.08069 -0.00035 0.00042 -0.00376 -0.00334 2.07735
A9 2.08412 0.00042 -0.00035 0.00345 0.00309 2.08721
A10 2.10580 -0.00040 0.00030 -0.00202 -0.00172 2.10408
A11 2.07797 0.00015 -0.00074 0.00355 0.00282 2.08078
A12 2.09942 0.00024 0.00044 -0.00153 -0.00110 2.09832
A13 2.03473 -0.00010 -0.00060 0.00268 0.00202 2.03674
A14 2.17980 0.00061 0.00099 -0.00421 -0.00315 2.17665
A15 2.06414 -0.00053 -0.00035 0.00069 0.00030 2.06444
A16 2.14620 0.00053 0.00073 -0.00319 -0.00242 2.14378
A17 1.91827 -0.00057 -0.00069 0.00201 0.00123 1.91950
A18 2.21451 0.00002 0.00005 0.00012 0.00018 2.21469
A19 1.86394 -0.00005 0.00009 0.00080 0.00093 1.86487
A20 1.74947 0.00016 -0.00047 0.00358 0.00303 1.75250
A21 1.95097 0.00018 -0.00039 0.00459 0.00421 1.95518
A22 2.04377 -0.00005 0.00017 -0.00289 -0.00273 2.04104
A23 1.89745 -0.00001 0.00072 -0.00553 -0.00482 1.89264
A24 1.95233 -0.00019 -0.00025 0.00080 0.00055 1.95289
A25 1.93361 0.00004 0.00030 0.00104 0.00131 1.93492
A26 1.85846 0.00006 -0.00027 0.00042 0.00013 1.85859
A27 1.90478 -0.00014 0.00058 -0.00505 -0.00448 1.90030
A28 2.02950 0.00016 -0.00109 0.00628 0.00521 2.03471
A29 1.86852 0.00014 0.00047 0.00157 0.00205 1.87057
A30 1.86559 -0.00029 0.00009 -0.00523 -0.00512 1.86046
A31 1.86947 0.00033 0.00190 -0.00639 -0.00449 1.86498
A32 2.00525 0.00029 0.00005 0.00007 0.00011 2.00536
A33 1.94819 -0.00002 -0.00048 0.00354 0.00306 1.95125
A34 1.89471 -0.00026 -0.00017 0.00048 0.00032 1.89503
A35 1.85132 0.00001 -0.00010 0.00010 0.00000 1.85132
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Input orientation:
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8 C 3.541021 4.736781 5.015521 4.280222 2.923894
9 C 3.766544 4.331054 3.840944 2.581879 1.513173
10 C 3.745475 4.802749 5.121028 4.513559 3.389054
11 C 3.639710 4.703161 5.325522 5.055328 4.101383
12 C 3.333988 4.560029 5.489730 5.451815 4.487759
13 C 2.294409 3.650814 4.622605 4.638984 3.680676
14 O 1.364812 2.468476 3.685849 4.113457 3.578228
15 O 2.398130 1.389185 2.447526 3.716965 4.220683
16 O 3.962990 4.980808 6.103274 6.346744 5.591335
17 C 3.557620 2.440600 3.096102 4.428512 5.149800
18 C 4.041433 4.723692 5.884589 6.359347 5.879830
19 O 4.555494 3.485380 4.144523 5.517864 6.265389
20 O 4.990740 5.551896 6.788589 7.400359 6.995906
21 C 3.962014 2.917121 3.184553 4.297707 5.089588
22 C 3.651662 4.028264 4.992362 5.489491 5.234776
23 H 3.368371 2.146135 1.086501 2.147200 3.405220
24 H 3.852108 3.405529 2.143643 1.086976 2.162588
25 C 3.354085 4.550682 5.006000 4.545972 3.359697
26 H 4.269309 4.696764 4.101137 2.840522 2.111627
27 H 4.510960 5.389461 5.482185 4.725188 3.716061
28 H 4.363866 5.246265 5.851433 5.663240 4.872869
29 H 4.233412 5.533914 6.432322 6.279279 5.176376
30 H 3.060262 4.361579 5.411595 5.492866 4.535390
31 H 3.379089 2.565512 2.786713 3.653543 4.292480
32 H 4.741181 3.847807 4.254049 5.323883 6.022115
33 H 4.637502 3.438905 3.278591 4.345481 5.370321
34 H 4.540455 4.902064 5.698261 6.060759 5.787455
35 H 3.936099 3.974782 4.968785 5.708482 5.696739
36 H 2.778093 3.213786 4.067183 4.442479 4.158841
37 C 4.182544 5.129507 4.996268 3.917718 2.585260
38 H 4.410125 5.689664 6.059790 5.344685 3.967409
39 H 4.193187 5.475748 6.034345 5.584638 4.340210
40 H 3.224908 4.290920 4.867287 4.659822 3.711142
41 H 5.133268 6.041053 5.828394 4.671781 3.441861
42 N 4.818298 5.788665 5.672970 4.628702 3.355014
43 C 4.180377 5.143604 5.190861 4.402086 3.240390
44 H 4.524064 4.943101 4.254488 2.913201 2.173197
45 C 5.977757 7.073793 7.073404 6.057315 4.741182
46 H 3.885280 4.596601 4.446374 3.647253 2.719800
47 H 5.108596 6.044744 6.103872 5.355682 4.280276
48 H 6.623492 7.675958 7.570122 6.447477 5.160543
49 H 5.925194 7.149633 7.355509 6.477075 5.099992
50 H 6.648727 7.700200 7.668293 6.665549 5.423844
6 7 8 9 10
6 C 0.000000
7 C 1.504652 0.000000
8 C 2.451121 1.547361 0.000000
9 C 2.483920 3.008679 2.608870 0.000000
10 C 2.985106 2.512405 1.503576 3.209776 0.000000
11 C 3.361998 2.876753 2.463915 4.312749 1.335824
12 C 3.357685 2.570362 2.842034 4.961717 2.460777
13 C 2.350093 1.553716 2.643298 4.391991 2.968069
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15 O 3.658852 4.745817 5.911506 5.718339 5.884041
16 O 4.409829 3.840992 4.281409 6.255287 3.737834
17 C 4.764837 5.904950 6.918638 6.605537 6.654240
18 C 4.793238 4.628650 5.155971 6.736822 4.428038
19 O 5.822966 6.894561 7.999876 7.744964 7.769845
20 O 5.870548 5.689002 6.298650 7.913171 5.611232
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22 C 4.413373 4.667294 5.075918 6.143304 4.149793
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24 H 3.362522 4.724841 4.988864 2.830621 5.197293
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26 H 3.137234 3.728185 3.062836 1.098054 3.175780
27 H 3.683832 3.450445 2.245818 3.239967 1.088009
28 H 4.249050 3.937933 3.466003 5.082105 2.115070
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30 H 3.188693 2.214528 3.350682 5.210588 3.877855
31 H 4.188336 5.362233 5.923135 5.500170 5.313341
32 H 5.777173 6.852717 7.518202 7.275947 6.835307
33 H 5.476971 6.804203 7.463667 6.624472 6.980873
34 H 5.113411 5.311625 5.430190 6.513569 4.261238
35 H 4.925598 5.385493 5.961062 6.768292 5.121335
36 H 3.416553 3.831898 4.235049 5.080385 3.385926
37 C 2.830181 2.494062 1.565528 1.553759 2.611154
38 H 3.407339 2.169262 1.099955 3.519731 2.108891
39 H 3.458618 2.159387 2.773468 4.398786 4.089440
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41 H 3.816080 3.446889 2.172678 2.151105 2.819989
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44 H 3.270473 3.811539 3.503921 1.096051 4.262096
45 C 4.709641 3.813475 3.118716 3.790347 4.430645
46 H 2.815763 2.885416 3.446391 2.745988 4.747227
47 H 4.082616 3.496310 3.874764 4.017551 5.364983
48 H 5.305767 4.503549 3.487529 3.969085 4.553637
49 H 4.780288 3.601565 2.932860 4.340530 4.197457
50 H 5.415064 4.564984 4.108730 4.532836 5.482577
11 12 13 14 15
11 C 0.000000
12 C 1.507884 0.000000
13 C 2.576245 1.546270 0.000000
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16 O 2.519175 1.446017 2.473628 2.856452 5.230098
17 C 6.208222 6.015875 5.430688 4.013738 1.376934
18 C 3.170926 2.519615 3.293625 3.061533 4.705672
19 O 7.243942 6.913068 6.301233 4.840437 2.203426
20 O 4.331443 3.561927 4.251096 3.919690 5.267836
21 C 5.924982 6.085728 5.791910 4.548602 2.489791
22 C 3.062177 3.045273 3.680879 3.162416 4.095191
23 H 6.296514 6.483520 5.646410 4.595894 2.687951
24 H 5.870638 6.416509 5.670161 5.197460 4.587647
25 C 4.313906 3.786397 2.571322 3.391573 5.543543
26 H 4.299093 5.237449 4.946859 5.220023 6.058740
27 H 2.106680 3.461151 4.034687 4.758514 6.520774
28 H 1.085178 2.238760 3.504482 4.031089 5.947727
29 H 2.096885 1.098188 2.110298 3.360483 6.172089
30 H 3.459506 2.160090 1.092197 2.046045 4.868056
31 H 4.972900 5.301063 5.110951 4.035785 2.642761
32 H 6.260214 6.407877 6.314548 5.093891 3.251828
33 H 6.729869 7.001361 6.638196 5.417133 3.129113
34 H 3.165310 3.514234 4.444935 4.143551 5.052738
35 H 4.109584 3.993502 4.381442 3.535637 3.701279
36 H 2.537568 2.730277 3.116763 2.591665 3.594493
37 C 3.824695 4.368134 3.942365 4.733474 6.454997
38 H 2.873647 3.030456 3.006684 4.305312 6.791356
39 H 4.462312 3.789401 2.818224 3.932853 6.383977
40 H 4.952137 4.208412 2.763280 3.206601 5.101096
41 H 4.139842 4.922781 4.777892 5.646465 7.374290
42 N 4.963218 5.166943 4.453726 5.303517 7.068369
43 C 5.200441 5.026795 3.935794 4.612857 6.301237
44 H 5.392890 5.974071 5.272227 5.549074 6.319455
45 C 5.478463 5.625320 5.123205 6.223895 8.305680
46 H 5.558044 5.455604 4.255404 4.595028 5.775354
47 H 6.155238 5.860112 4.735416 5.443493 7.124086
48 H 5.710208 6.101058 5.813448 6.926295 8.959802
49 H 5.062480 5.040772 4.666733 5.926891 8.294832
50 H 6.491122 6.509733 5.858422 6.906870 8.902173
16 17 18 19 20
16 O 0.000000
17 C 5.879070 0.000000
18 C 1.359025 5.072232 0.000000
19 O 6.609770 1.202860 5.718998 0.000000
20 O 2.189114 5.494038 1.208873 5.916828 0.000000
21 C 6.007783 1.509460 5.118099 2.394898 5.657750
22 C 2.498122 4.223941 1.508848 5.028562 2.380071
23 H 6.986486 2.942190 6.619790 3.844909 7.436805
24 H 7.347534 5.126038 7.338155 6.177403 8.389449
25 C 4.966103 6.837532 5.862660 7.720263 6.804977
26 H 6.473561 6.759611 6.845438 7.940542 8.042315
27 H 4.623892 7.163486 5.178487 8.320717 6.358394
28 H 2.714407 6.411433 3.056227 7.422478 4.138344
29 H 1.969289 7.069068 3.277315 7.934890 4.143507
30 H 2.765510 6.026264 3.715059 6.760911 4.450403
31 H 5.380152 2.191917 4.616221 3.282151 5.346415
32 H 6.106550 2.112939 5.034946 2.611199 5.396821
33 H 7.031965 2.133742 6.185216 2.810300 6.748768
34 H 2.998210 5.037844 2.123708 5.848517 2.847708
35 H 3.325498 3.541358 2.114732 4.197565 2.545726
36 H 2.725354 3.916827 2.195356 4.902192 3.259257
37 C 5.789071 7.458701 6.554031 8.575957 7.720810
38 H 4.445000 7.838730 5.522853 8.877725 6.592354
39 H 4.935828 7.667552 6.013783 8.517851 6.889766
40 H 5.168161 6.455896 5.944388 7.219054 6.774017
41 H 6.342442 8.291714 7.126482 9.440960 8.308055
42 N 6.579560 8.213494 7.461982 9.254408 8.565257
43 C 6.316386 7.559784 7.159187 8.495784 8.174739
44 H 7.278187 7.222385 7.769900 8.322019 8.931008
45 C 7.033685 9.471425 8.086558 10.499996 9.147841
46 H 6.682074 7.004806 7.351256 7.928079 8.371218
47 H 7.108254 8.425136 8.017874 9.295174 8.976074
48 H 7.527840 10.047841 8.559447 11.127772 9.657843
49 H 6.393106 9.474354 7.547686 10.472488 8.549418
50 H 7.883704 10.122598 8.953317 11.104970 9.977738
21 22 23 24 25
21 C 0.000000
22 C 3.911665 0.000000
23 H 2.982337 5.629824 0.000000
24 H 4.836268 6.371952 2.459257 0.000000
25 C 7.298135 6.080828 6.035089 5.370594 0.000000
26 H 6.298632 6.079198 4.884605 2.879134 4.557693
27 H 6.634265 4.690050 6.411858 5.216057 4.714945
28 H 5.937247 2.782149 6.731610 6.415408 5.395332
29 H 7.181911 4.029265 7.458257 7.216627 3.844646
30 H 6.580382 4.423159 6.404850 6.531482 2.595518
31 H 1.088571 3.302818 2.888575 4.238883 6.621052
32 H 1.093321 3.823518 4.071076 5.863451 8.075168
33 H 1.094666 4.931486 2.741394 4.654608 7.893784
34 H 4.451987 1.096304 6.302515 6.844932 6.792696
35 H 3.265199 1.090705 5.428180 6.566357 6.729347
36 H 3.575090 1.087668 4.795705 5.328570 5.294155
37 C 7.341197 6.263541 5.987708 4.344007 2.912433
38 H 7.841111 5.691446 7.136704 6.041653 2.669678
39 H 8.132046 6.453533 7.077398 6.407181 1.097267
40 H 7.128979 6.217835 5.822527 5.536913 1.097335
41 H 8.023575 6.793996 6.775572 4.939285 3.897709
42 N 8.311663 7.352446 6.641055 5.023555 2.531057
43 C 7.913051 7.164250 6.149644 4.967636 1.538951
44 H 7.067235 7.176083 5.008660 2.855900 4.035311
45 C 9.572334 8.162980 8.066851 6.454224 3.231937
46 H 7.376075 7.184720 5.321030 4.138241 2.159914
47 H 8.880245 8.135105 7.013345 5.861939 2.171889
48 H 9.998779 8.542857 8.540570 6.725258 4.187966
49 H 9.620639 7.803614 8.399085 7.015121 3.051431
50 H 10.326454 9.080675 8.623069 7.015555 3.661083
26 27 28 29 30
26 H 0.000000
27 H 2.861349 0.000000
28 H 4.871820 2.451975 0.000000
29 H 5.756627 3.786092 2.782801 0.000000
30 H 5.873221 4.963579 4.352268 2.296420 0.000000
31 H 5.337882 5.564789 4.985226 6.394030 6.004464
32 H 7.118126 7.122932 6.106287 7.497083 7.071734
33 H 6.470390 7.177726 6.754229 8.093313 7.451569
34 H 6.282500 4.595869 2.515943 4.382715 5.225786
35 H 6.713811 5.637586 3.851474 4.991671 5.050651
36 H 5.033326 3.929545 2.522696 3.806013 4.029744
37 C 2.169552 2.807777 4.714077 4.536537 4.611523
38 H 3.982618 2.797283 3.837255 2.750970 3.426755
39 H 5.289879 4.986768 5.531427 3.534522 2.546495
40 H 5.267882 5.589351 6.002563 4.368315 2.562131
41 H 2.303695 2.645981 4.883762 4.988774 5.461173
42 N 3.355337 4.211162 5.944279 5.162482 4.832051
43 C 4.083708 4.981098 6.257665 5.095574 4.118966
44 H 1.753130 4.239098 6.174116 6.387797 5.993054
45 C 4.488572 4.733283 6.428445 5.333039 5.320543
46 H 3.842219 5.278109 6.574101 5.719558 4.555217
47 H 5.070412 5.965539 7.225742 5.798307 4.708627
48 H 4.436769 4.612971 6.552200 5.800095 6.123974
49 H 5.011954 4.651209 6.013166 4.575797 4.733457
50 H 5.313899 5.813448 7.469575 6.186369 5.919748
31 32 33 34 35
31 H 0.000000
32 H 1.785842 0.000000
33 H 1.775561 1.763092 0.000000
34 H 3.775647 4.229329 5.387984 0.000000
35 H 2.930332 2.983564 4.325184 1.765106 0.000000
36 H 2.770181 3.782377 4.514255 1.773468 1.784047
37 C 6.407430 8.132880 7.745640 6.598133 7.059326
38 H 6.917137 8.448928 8.496061 6.000872 6.638586
39 H 7.434967 8.833897 8.799757 7.111076 7.183520
40 H 6.594853 7.918412 7.724782 7.057320 6.720967
41 H 7.032042 8.767481 8.396375 6.968921 7.652304
42 N 7.468605 9.164770 8.698719 7.805023 8.109548
43 C 7.203716 8.796968 8.335298 7.801328 7.804672
44 H 6.249983 8.015815 7.174456 7.575450 7.745847
45 C 8.696464 10.365435 10.026236 8.541001 9.015192
46 H 6.734518 8.330636 7.687887 7.867310 7.708404
47 H 8.219197 9.774033 9.291993 8.800207 8.764691
48 H 9.062821 10.770151 10.413331 8.795953 9.439650
49 H 8.745851 10.338158 10.182644 8.175902 8.701123
50 H 9.502583 11.162447 10.747462 9.521169 9.892987
36 37 38 39 40
36 H 0.000000
37 C 5.300258 0.000000
38 H 4.982212 2.155113 0.000000
39 H 5.782648 3.389794 2.478560 0.000000
40 H 5.485113 3.875060 3.705443 1.765299 0.000000
41 H 5.868699 1.096224 2.484931 4.198495 4.911391
42 N 6.411901 1.474817 2.649402 2.897450 3.449804
43 C 6.253933 2.446461 3.151078 2.182250 2.164367
44 H 6.102292 2.163548 4.278745 4.857780 4.635709
45 C 7.315680 2.464551 2.711695 3.082118 4.203775
46 H 6.214574 2.777183 3.939272 3.067513 2.416683
47 H 7.262577 3.376122 3.873929 2.463267 2.542032
48 H 7.691625 2.669844 3.086683 4.062252 5.204208
49 H 7.059232 2.864020 2.189041 2.562453 4.045182
50 H 8.228443 3.391712 3.701721 3.467152 4.464224
41 42 43 44 45
41 H 0.000000
42 N 2.072392 0.000000
43 C 3.361766 1.470371 0.000000
44 H 2.612963 2.524132 3.066397 0.000000
45 C 2.559367 1.461789 2.452385 3.843966 0.000000
46 H 3.745594 2.093149 1.096232 2.597412 3.346390
47 H 4.149181 2.091714 1.094443 3.876889 2.559634
48 H 2.292077 2.097726 3.388540 3.993780 1.094831
49 H 3.010868 2.171686 2.809954 4.615398 1.103576
50 H 3.543853 2.093414 2.685960 4.374708 1.094738
46 47 48 49 50
46 H 0.000000
47 H 1.753223 0.000000
48 H 4.148853 3.576322 0.000000
49 H 3.848880 2.923773 1.777097 0.000000
50 H 3.531343 2.333351 1.768161 1.773098 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.646474 -0.659783 -0.613663
2 6 0 -1.565785 -1.680154 -0.406939
3 6 0 -1.135552 -2.803932 0.303233
4 6 0 0.135578 -2.861417 0.866879
5 6 0 1.059123 -1.831281 0.647437
6 6 0 0.655395 -0.802481 -0.177729
7 6 0 1.476276 0.380621 -0.614082
8 6 0 2.347571 0.792924 0.596363
9 6 0 2.391069 -1.703141 1.353972
10 6 0 1.497729 1.360411 1.699299
11 6 0 0.462313 2.153851 1.411564
12 6 0 0.174937 2.517068 -0.023428
13 6 0 0.349674 1.363125 -1.037743
14 8 0 -0.877336 0.562093 -1.176188
15 8 0 -2.823819 -1.591943 -0.989523
16 8 0 -1.032079 3.270388 -0.281474
17 6 0 -4.001236 -1.803750 -0.307781
18 6 0 -2.303118 2.959560 0.085669
19 8 0 -4.993301 -1.976481 -0.965690
20 8 0 -3.188730 3.629214 -0.392484
21 6 0 -3.999506 -1.738828 1.200281
22 6 0 -2.576529 1.904130 1.128711
23 1 0 -1.823282 -3.633029 0.445040
24 1 0 0.405100 -3.716085 1.482035
25 6 0 2.414489 0.032316 -1.797467
26 1 0 2.177356 -1.654529 2.429931
27 1 0 1.766949 1.160818 2.734406
28 1 0 -0.113332 2.638654 2.193363
29 1 0 0.936954 3.254509 -0.308957
30 1 0 0.519341 1.790673 -2.028353
31 1 0 -3.089041 -1.320585 1.625856
32 1 0 -4.861390 -1.138557 1.503893
33 1 0 -4.145979 -2.747071 1.600635
34 1 0 -2.615924 2.394058 2.108660
35 1 0 -3.563754 1.485752 0.928746
36 1 0 -1.836802 1.107746 1.168683
37 6 0 3.224109 -0.452843 0.957783
38 1 0 3.042435 1.585259 0.281290
39 1 0 2.922508 0.952577 -2.112157
40 1 0 1.827527 -0.321468 -2.654472
41 1 0 3.849086 -0.191673 1.819700
42 7 0 4.147185 -0.785075 -0.143416
43 6 0 3.439933 -1.046300 -1.405774
44 1 0 3.016072 -2.591713 1.208577
45 6 0 5.267980 0.142773 -0.283927
46 1 0 2.926710 -2.011306 -1.321579
47 1 0 4.183370 -1.161679 -2.200630
48 1 0 5.788901 0.232613 0.674836
49 1 0 4.992834 1.158493 -0.616325
50 1 0 5.978318 -0.261322 -1.012334
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999976 -0.002759 -0.000269 -0.006282 Ang= -0.79 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30146700.
NFock= 13 Conv=0.42D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000298434 -0.001469254 -0.000459056
2 6 0.001283049 -0.001308831 -0.000735893
3 6 -0.002614104 -0.002513680 0.003584493
4 6 -0.003176096 0.001977911 0.002955204
5 6 0.000351335 0.002706599 0.000321261
6 6 -0.000064887 0.001097670 -0.000306407
7 6 0.000431793 0.001168460 0.000562893
8 6 0.000916415 0.001181213 0.000480601
9 6 -0.002109274 0.000268331 -0.000254814
10 6 -0.001627423 -0.000131166 -0.002026141
11 6 -0.003154247 -0.000148885 0.000278037
12 6 0.002348735 0.000923339 -0.002378835
13 6 0.001846364 -0.001422479 -0.000595277
14 8 0.002317585 -0.000552719 -0.001449255
15 8 -0.001599984 -0.001948399 0.001539330
16 8 -0.000314719 0.000323038 0.000862629
17 6 0.001014958 0.001973408 -0.003566797
18 6 -0.002290873 0.000067891 -0.000812551
19 8 0.000077752 -0.000541538 0.000695221
20 8 0.000897549 -0.000021972 0.000511324
21 6 -0.001456083 -0.000604341 -0.000020931
22 6 -0.001285202 -0.000484360 0.001336376
23 1 0.000920222 0.000666191 -0.001371477
24 1 0.001086435 -0.000740615 -0.000931456
25 6 0.001772877 -0.000992630 0.000169521
26 1 0.001228532 0.000621702 0.000410063
27 1 0.000973710 -0.000697202 -0.000208442
28 1 0.000817213 0.000221424 0.000965887
29 1 0.000245590 -0.000367333 0.001756524
30 1 -0.002002987 0.000218876 -0.000170690
31 1 0.000508812 -0.000785474 0.000725287
32 1 0.000778211 0.000847755 0.001551558
33 1 0.000850753 0.000404032 -0.000978893
34 1 0.001343937 0.000076016 0.000861790
35 1 0.000382151 0.001041417 -0.000657091
36 1 0.000099048 -0.000883458 -0.001557622
37 6 -0.000299063 0.001064431 -0.000417659
38 1 -0.000603204 -0.000396547 0.000757741
39 1 -0.000519264 -0.000484987 0.000725778
40 1 -0.000847618 0.000927805 -0.001061196
41 1 0.001079514 -0.001200357 0.000682676
42 7 0.000754577 0.001251678 0.000264683
43 6 0.000160134 -0.000157952 0.001451453
44 1 0.000204494 -0.000749117 -0.001529460
45 6 0.000319757 0.000820306 -0.000551234
46 1 0.000349723 0.000461529 -0.001092175
47 1 -0.001122417 -0.000523981 -0.000514182
48 1 0.000673246 -0.001028453 0.000207439
49 1 -0.000425673 0.000643047 0.000552498
50 1 -0.000819789 -0.000798338 -0.000562734
-------------------------------------------------------------------
Berny optimization.
DE= -5.42D-04 DEPred=-5.82D-04 R= 9.31D-01
TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.2000D+00 1.1270D+00
Trust test= 9.31D-01 RLast= 3.76D-01 DXMaxT set to 1.13D+00
ITU= 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00258 0.00521 0.00580 0.00598 0.00724
Eigenvalues --- 0.00846 0.01005 0.01158 0.01249 0.01309
Eigenvalues --- 0.01331 0.01426 0.01764 0.01901 0.01989
Eigenvalues --- 0.02206 0.02380 0.02491 0.02581 0.02714
Eigenvalues --- 0.02785 0.02812 0.02829 0.02899 0.03095
Eigenvalues --- 0.03433 0.03644 0.03910 0.04180 0.04212
Eigenvalues --- 0.04351 0.04608 0.04870 0.04954 0.05094
Eigenvalues --- 0.05363 0.05513 0.05651 0.05662 0.05862
Eigenvalues --- 0.06600 0.06764 0.06840 0.06859 0.06981
Eigenvalues --- 0.07042 0.07601 0.07661 0.07685 0.07830
Eigenvalues --- 0.08078 0.08168 0.08613 0.09009 0.09722
Eigenvalues --- 0.09819 0.10355 0.10527 0.11186 0.12743
Eigenvalues --- 0.14318 0.15630 0.15747 0.15950 0.15974
Eigenvalues --- 0.15984 0.15998 0.16000 0.16000 0.16000
Eigenvalues --- 0.16024 0.16052 0.16064 0.16198 0.16371
Eigenvalues --- 0.16499 0.17825 0.19702 0.21697 0.22419
Eigenvalues --- 0.22641 0.23267 0.24163 0.24392 0.24601
Eigenvalues --- 0.24768 0.24987 0.24996 0.25143 0.25272
Eigenvalues --- 0.26199 0.26746 0.26829 0.27281 0.27813
Eigenvalues --- 0.29307 0.29509 0.30503 0.30606 0.30782
Eigenvalues --- 0.30884 0.31454 0.31871 0.31944 0.31965
Eigenvalues --- 0.32004 0.32028 0.32056 0.32105 0.32129
Eigenvalues --- 0.32163 0.32201 0.32221 0.32232 0.32238
Eigenvalues --- 0.32249 0.32272 0.32330 0.32344 0.32907
Eigenvalues --- 0.33233 0.33364 0.33408 0.34004 0.34732
Eigenvalues --- 0.35886 0.37704 0.38462 0.39472 0.41241
Eigenvalues --- 0.45285 0.46255 0.48465 0.50773 0.52037
Eigenvalues --- 0.53211 0.53628 0.55322 0.56005 0.56433
Eigenvalues --- 0.57593 0.69646 1.00266 1.00715
En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7
DidBck=F Rises=F RFO-DIIS coefs: 0.99015 0.12526 -0.11541
R1 2.62463 0.00150 -0.00011 0.00110 0.00098 2.62561
R2 2.60841 0.00240 -0.00023 0.00345 0.00323 2.61165
R3 2.57912 0.00178 -0.00038 -0.00015 -0.00049 2.57863
R4 2.64043 0.00342 -0.00050 0.00260 0.00211 2.64254
R5 2.62518 0.00067 0.00010 0.00304 0.00314 2.62832
R6 2.62989 0.00339 -0.00053 0.00231 0.00180 2.63169
R7 2.05319 -0.00174 0.00039 -0.00214 -0.00175 2.05144
R8 2.64715 0.00337 -0.00040 0.00326 0.00287 2.65001
R9 2.05409 -0.00160 0.00029 -0.00231 -0.00202 2.05207
R10 2.60640 0.00214 -0.00029 0.00212 0.00182 2.60822
R11 2.85948 0.00060 -0.00012 0.00167 0.00158 2.86106
R12 2.84338 0.00094 -0.00015 0.00013 -0.00006 2.84332
R13 2.92409 0.00049 0.00002 0.00229 0.00229 2.92638
R14 2.93610 0.00127 -0.00013 0.00136 0.00116 2.93726
R15 2.92875 -0.00023 0.00000 -0.00022 -0.00022 2.92853
R16 2.84135 0.00188 -0.00031 0.00183 0.00153 2.84288
R17 2.95842 -0.00019 0.00011 -0.00064 -0.00053 2.95789
R18 2.07861 -0.00102 0.00023 -0.00141 -0.00118 2.07743
R19 2.07502 -0.00128 0.00028 -0.00174 -0.00146 2.07356
R20 2.93618 0.00023 -0.00008 -0.00015 -0.00022 2.93596
R21 2.07124 -0.00168 0.00025 -0.00265 -0.00240 2.06883
R22 2.52434 -0.00084 0.00012 -0.00062 -0.00048 2.52386
R23 2.05604 -0.00117 0.00019 -0.00171 -0.00152 2.05452
R24 2.84949 0.00150 -0.00026 0.00169 0.00144 2.85093
R25 2.05069 -0.00125 0.00025 -0.00174 -0.00149 2.04920
R26 2.92203 -0.00008 -0.00041 -0.00444 -0.00486 2.91716
R27 2.73258 -0.00051 -0.00009 0.00078 0.00070 2.73327
R28 2.07527 -0.00105 0.00031 -0.00129 -0.00098 2.07429
R29 2.78141 -0.00024 0.00022 0.00229 0.00251 2.78392
R30 2.06395 -0.00197 0.00036 -0.00292 -0.00256 2.06139
R31 2.60203 -0.00214 0.00007 -0.00041 -0.00034 2.60169
R32 2.56819 0.00058 -0.00016 0.00140 0.00124 2.56943
R33 2.27308 0.00070 -0.00004 0.00028 0.00024 2.27331
R34 2.85247 -0.00105 0.00014 -0.00210 -0.00196 2.85050
R35 2.28444 0.00011 -0.00005 -0.00026 -0.00032 2.28412
R36 2.85131 -0.00047 0.00003 -0.00073 -0.00070 2.85061
R37 2.05710 -0.00106 0.00017 -0.00196 -0.00179 2.05531
R38 2.06608 -0.00182 0.00028 -0.00299 -0.00271 2.06337
R39 2.06862 -0.00131 0.00027 -0.00165 -0.00138 2.06724
R40 2.07171 -0.00154 0.00024 -0.00186 -0.00162 2.07009
R41 2.06113 -0.00125 0.00025 -0.00197 -0.00172 2.05941
R42 2.05539 -0.00174 0.00032 -0.00278 -0.00246 2.05293
R43 2.07353 -0.00101 0.00020 -0.00154 -0.00135 2.07219
R44 2.07366 -0.00161 0.00031 -0.00235 -0.00204 2.07162
R45 2.90820 0.00019 -0.00003 0.00009 0.00006 2.90825
R46 2.07156 -0.00175 0.00032 -0.00264 -0.00232 2.06924
R47 2.78700 0.00034 -0.00015 0.00025 0.00009 2.78710
R48 2.77860 0.00012 -0.00009 0.00007 -0.00002 2.77857
R49 2.76238 -0.00016 -0.00002 -0.00029 -0.00031 2.76207
R50 2.07158 -0.00122 0.00026 -0.00177 -0.00151 2.07007
R51 2.06820 -0.00133 0.00023 -0.00212 -0.00190 2.06630
R52 2.06893 -0.00120 0.00022 -0.00181 -0.00159 2.06734
R53 2.08546 -0.00086 0.00017 -0.00107 -0.00090 2.08455
R54 2.06875 -0.00126 0.00022 -0.00198 -0.00176 2.06700
A1 2.09593 -0.00013 -0.00012 -0.00196 -0.00209 2.09384
A2 2.22321 0.00018 0.00016 0.00031 0.00050 2.22371
A3 1.96304 -0.00006 -0.00004 0.00151 0.00145 1.96449
A4 2.05185 0.00031 0.00009 0.00168 0.00176 2.05361
A5 2.08328 -0.00068 0.00098 0.00325 0.00422 2.08750
A6 2.14488 0.00039 -0.00112 -0.00490 -0.00602 2.13886
A7 2.11802 -0.00021 0.00001 0.00019 0.00021 2.11823
A8 2.07735 -0.00029 -0.00014 -0.00321 -0.00335 2.07400
A9 2.08721 0.00050 0.00011 0.00296 0.00307 2.09028
A10 2.10408 -0.00043 -0.00011 -0.00130 -0.00140 2.10268
A11 2.08078 0.00007 0.00027 0.00121 0.00148 2.08227
A12 2.09832 0.00036 -0.00017 0.00008 -0.00008 2.09824
A13 2.03674 -0.00015 0.00022 0.00047 0.00067 2.03742
A14 2.17665 0.00091 -0.00037 0.00024 -0.00011 2.17653
A15 2.06444 -0.00078 0.00014 -0.00132 -0.00119 2.06325
A16 2.14378 0.00063 -0.00027 0.00072 0.00047 2.14425
A17 1.91950 -0.00059 0.00027 -0.00068 -0.00045 1.91905
A18 2.21469 -0.00005 -0.00002 -0.00048 -0.00050 2.21419
A19 1.86487 -0.00005 -0.00005 0.00012 0.00008 1.86495
A20 1.75250 0.00020 0.00016 0.00090 0.00103 1.75354
A21 1.95518 0.00008 0.00012 0.00219 0.00232 1.95750
A22 2.04104 -0.00005 -0.00004 -0.00180 -0.00186 2.03918
A23 1.89264 0.00011 -0.00024 -0.00046 -0.00070 1.89194
A24 1.95289 -0.00027 0.00010 -0.00057 -0.00047 1.95242
A25 1.93492 0.00009 -0.00013 0.00062 0.00047 1.93539
A26 1.85859 0.00004 0.00011 -0.00071 -0.00061 1.85798
A27 1.90030 -0.00010 -0.00019 -0.00174 -0.00193 1.89837
A28 2.03471 0.00020 0.00039 0.00202 0.00243 2.03714
A29 1.87057 -0.00005 -0.00021 0.00129 0.00108 1.87164
A30 1.86046 -0.00022 0.00001 -0.00185 -0.00183 1.85864
A31 1.86498 0.00041 -0.00072 0.00097 0.00024 1.86522
A32 2.00536 0.00047 -0.00002 0.00101 0.00099 2.00635
A33 1.95125 -0.00016 0.00016 0.00074 0.00090 1.95216
A34 1.89503 -0.00041 0.00007 -0.00062 -0.00056 1.89447
A35 1.85132 0.00004 0.00004 -0.00030 -0.00026 1.85106
A36 1.88895 -0.00038 0.00046 -0.00187 -0.00142 1.88753
A37 2.09935 -0.00005 -0.00028 -0.00159 -0.00190 2.09744
A38 2.08149 0.00035 0.00007 0.00225 0.00232 2.08380
A39 2.10097 -0.00030 0.00017 -0.00024 -0.00007 2.10090
A40 2.08953 -0.00027 -0.00018 -0.00239 -0.00259 2.08695
A41 2.11922 0.00019 0.00003 0.00163 0.00167 2.12089
A42 2.06792 0.00005 0.00026 0.00091 0.00118 2.06910
A43 2.00751 0.00061 -0.00025 -0.00114 -0.00147 2.00604
A44 2.04249 -0.00058 -0.00030 -0.00379 -0.00407 2.03842
A45 1.85141 0.00053 -0.00025 0.00557 0.00535 1.85675
A46 1.94556 -0.00022 0.00083 0.00061 0.00148 1.94703
A47 1.82571 -0.00096 0.00039 -0.00499 -0.00460 1.82112
A48 1.75480 0.00060 -0.00045 0.00489 0.00442 1.75923
A49 1.95518 -0.00047 -0.00016 -0.00114 -0.00135 1.95383
A50 1.86082 0.00049 0.00014 0.00152 0.00161 1.86243
A51 1.96299 0.00015 -0.00015 -0.00015 -0.00028 1.96271
A52 1.95373 0.00023 0.00007 -0.00095 -0.00083 1.95290
A53 1.89693 -0.00004 0.00030 0.00144 0.00176 1.89869
A54 1.83095 -0.00034 -0.00019 -0.00074 -0.00092 1.83003
A55 1.88331 -0.00010 0.00034 -0.00081 -0.00058 1.88273
A56 2.16153 0.00006 -0.00035 -0.00121 -0.00156 2.15997
A57 2.23105 0.00099 -0.00140 -0.00367 -0.00507 2.22598
A58 2.04489 -0.00001 -0.00001 -0.00088 -0.00198 2.04291
A59 2.07952 0.00004 0.00007 0.00407 0.00306 2.08258
A60 2.15744 0.00001 0.00003 0.00089 -0.00016 2.15728
A61 2.03937 -0.00095 0.00077 -0.00137 -0.00047 2.03890
A62 2.11322 0.00076 -0.00061 -0.00056 -0.00104 2.11217
A63 2.12723 0.00023 0.00037 0.00108 0.00157 2.12880
A64 1.99114 -0.00058 0.00034 0.00004 0.00037 1.99151
A65 1.87565 -0.00050 0.00046 -0.00062 -0.00016 1.87548
A66 1.90247 0.00016 -0.00028 -0.00202 -0.00231 1.90016
A67 1.91753 0.00072 -0.00035 0.00307 0.00271 1.92024
A68 1.89949 0.00004 -0.00016 -0.00139 -0.00155 1.89795
A69 1.87407 0.00020 -0.00002 0.00098 0.00097 1.87504
A70 1.88791 -0.00044 -0.00040 -0.00285 -0.00326 1.88466
A71 1.88136 -0.00022 0.00041 0.00042 0.00083 1.88219
A72 1.99800 -0.00005 0.00026 -0.00028 -0.00002 1.99798
A73 1.87840 0.00035 -0.00018 0.00114 0.00097 1.87937
A74 1.89526 -0.00001 0.00025 -0.00023 0.00002 1.89528
A75 1.91926 0.00039 -0.00036 0.00182 0.00146 1.92072
A76 1.88681 0.00007 -0.00003 -0.00032 -0.00035 1.88646
A77 1.92301 -0.00019 0.00013 -0.00044 -0.00031 1.92270
A78 1.94609 -0.00009 0.00020 -0.00029 -0.00010 1.94599
A79 1.86927 -0.00009 -0.00001 -0.00015 -0.00016 1.86911
A80 1.93084 -0.00010 -0.00013 0.00055 0.00042 1.93126
A81 1.90628 0.00039 -0.00017 0.00065 0.00048 1.90676
A82 1.98124 0.00010 0.00016 -0.00096 -0.00081 1.98043
A83 1.88719 -0.00006 0.00009 -0.00105 -0.00096 1.88623
A84 1.93619 -0.00005 -0.00011 0.00045 0.00034 1.93653
A85 1.87223 -0.00015 0.00006 -0.00013 -0.00007 1.87217
A86 1.92270 0.00024 -0.00034 0.00220 0.00186 1.92456
A87 1.85867 -0.00011 0.00016 -0.00059 -0.00043 1.85824
A88 1.96060 -0.00016 0.00012 -0.00042 -0.00030 1.96029
A89 1.99180 -0.00024 0.00026 -0.00026 0.00000 1.99180
A90 1.98127 0.00037 -0.00007 0.00155 0.00149 1.98275
A91 1.99819 0.00011 0.00001 0.00066 0.00067 1.99886
A92 1.90135 0.00008 0.00002 -0.00011 -0.00009 1.90126
A93 1.91948 -0.00008 -0.00009 -0.00050 -0.00059 1.91890
A94 1.89193 -0.00005 0.00013 -0.00023 -0.00010 1.89184
A95 1.89179 -0.00015 0.00015 -0.00069 -0.00054 1.89126
A96 1.85563 0.00010 -0.00024 0.00090 0.00066 1.85629
A97 1.90998 -0.00034 0.00018 -0.00103 -0.00086 1.90912
A98 2.00644 0.00062 -0.00016 0.00191 0.00175 2.00819
A99 1.90410 -0.00030 0.00012 -0.00073 -0.00061 1.90349
A100 1.88270 -0.00022 0.00012 -0.00087 -0.00075 1.88195
A101 1.87993 0.00031 -0.00024 0.00085 0.00061 1.88055
A102 1.87665 -0.00006 -0.00004 -0.00013 -0.00017 1.87647
D1 0.05115 -0.00001 0.00032 0.00204 0.00236 0.05352
D2 -3.00737 -0.00026 0.00124 0.00198 0.00324 -3.00413
D3 -3.03852 0.00011 0.00022 0.00562 0.00586 -3.03266
D4 0.18614 -0.00013 0.00114 0.00556 0.00673 0.19287
D5 -0.18177 0.00003 -0.00110 -0.00216 -0.00326 -0.18503
D6 3.06253 0.00004 -0.00075 0.00219 0.00144 3.06397
D7 2.91518 -0.00007 -0.00102 -0.00525 -0.00628 2.90890
D8 -0.12370 -0.00006 -0.00067 -0.00090 -0.00158 -0.12528
D9 3.02460 -0.00014 0.00226 0.00280 0.00505 3.02965
D10 -0.06838 -0.00002 0.00218 0.00624 0.00842 -0.05996
D11 0.07897 -0.00013 0.00055 -0.00165 -0.00109 0.07788
D12 -3.10017 -0.00009 -0.00009 -0.00321 -0.00330 -3.10347
D13 3.13433 0.00007 -0.00033 -0.00115 -0.00146 3.13288
D14 -0.04480 0.00010 -0.00098 -0.00271 -0.00367 -0.04847
D15 -2.29504 0.00068 0.00642 0.11114 0.11757 -2.17747
D16 0.93426 0.00043 0.00735 0.11072 0.11807 1.05233
D17 -0.08758 0.00017 -0.00066 0.00125 0.00058 -0.08700
D18 3.05290 0.00003 -0.00056 -0.00120 -0.00177 3.05113
D19 3.09177 0.00015 -0.00001 0.00295 0.00295 3.09472
D20 -0.05094 0.00001 0.00009 0.00050 0.00060 -0.05034
D21 -0.03504 -0.00002 -0.00012 -0.00112 -0.00124 -0.03628
D22 2.99329 -0.00024 -0.00022 -0.00763 -0.00786 2.98543
D23 3.10768 0.00012 -0.00022 0.00135 0.00113 3.10881
D24 -0.14718 -0.00010 -0.00032 -0.00516 -0.00549 -0.15267
D25 0.16995 -0.00002 0.00100 0.00176 0.00276 0.17271
D26 -3.09242 -0.00006 0.00060 -0.00335 -0.00275 -3.09517
D27 -2.86595 0.00007 0.00112 0.00773 0.00887 -2.85708
D28 0.15487 0.00003 0.00073 0.00263 0.00336 0.15823
D29 -1.01605 0.00010 -0.00046 0.00379 0.00333 -1.01272
D30 -3.11926 0.00003 -0.00001 0.00325 0.00324 -3.11602
D31 1.00228 0.00031 -0.00075 0.00439 0.00363 1.00591
D32 2.01063 -0.00008 -0.00056 -0.00270 -0.00327 2.00736
D33 -0.09259 -0.00015 -0.00011 -0.00324 -0.00335 -0.09594
D34 -2.25423 0.00013 -0.00085 -0.00211 -0.00296 -2.25719
D35 2.38093 0.00007 -0.00099 -0.00598 -0.00700 2.37393
D36 0.24326 0.00006 -0.00100 -0.00443 -0.00544 0.23782
D37 -1.83192 0.00022 -0.00125 -0.00523 -0.00649 -1.83840
D38 -0.65273 0.00004 -0.00061 -0.00150 -0.00213 -0.65486
D39 -2.79040 0.00003 -0.00062 0.00005 -0.00057 -2.79097
D40 1.41761 0.00019 -0.00087 -0.00075 -0.00162 1.41598
D41 -1.19582 -0.00017 -0.00057 -0.00094 -0.00150 -1.19733
D42 1.03381 0.00018 -0.00010 0.00153 0.00144 1.03525
D43 3.03370 -0.00011 -0.00012 -0.00182 -0.00192 3.03178
D44 0.74940 0.00002 -0.00042 -0.00069 -0.00115 0.74825
D45 2.97903 0.00037 0.00005 0.00177 0.00180 2.98083
D46 -1.30426 0.00008 0.00003 -0.00158 -0.00156 -1.30582
D47 2.97673 -0.00030 -0.00055 -0.00336 -0.00392 2.97281
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23 H 7.002239 3.008746 6.631182 3.892183 7.428540
24 H 7.363586 5.165157 7.353322 6.210095 8.390654
25 C 4.960512 6.821306 5.852768 7.721184 6.776263
26 H 6.477965 6.743667 6.850906 7.926493 8.043058
27 H 4.620791 7.088545 5.174919 8.250960 6.361596
28 H 2.710167 6.302519 3.049480 7.318432 4.146892
29 H 1.972739 6.991837 3.280736 7.871436 4.148885
30 H 2.761838 5.961692 3.698950 6.713699 4.414225
31 H 5.271858 2.190509 4.508523 3.280650 5.239802
32 H 6.007994 2.110867 4.928313 2.608116 5.286904
33 H 6.926664 2.130602 6.074285 2.808658 6.632258
34 H 2.996421 4.969460 2.120337 5.769891 2.843904
35 H 3.324383 3.439650 2.114353 4.097381 2.548048
36 H 2.722308 3.881378 2.193990 4.873768 3.259141
37 C 5.787093 7.434412 6.551947 8.561220 7.711827
38 H 4.434520 7.784278 5.512192 8.836272 6.578538
39 H 4.921957 7.638132 5.996524 8.506853 6.855740
40 H 5.165130 6.452879 5.935375 7.235043 6.740695
41 H 6.337448 8.259975 7.122973 9.417194 8.302155
42 N 6.574422 8.205213 7.456540 9.258851 8.548471
43 C 6.312277 7.563496 7.152890 8.514869 8.150820
44 H 7.282043 7.235315 7.773870 8.340239 8.924058
45 C 7.024533 9.453928 8.077907 10.496945 9.130630
46 H 6.683432 7.027191 7.350295 7.963889 8.350467
47 H 7.099969 8.435607 8.007676 9.323415 8.946510
48 H 7.522321 10.025570 8.555048 11.117940 9.648789
49 H 6.381982 9.447370 7.537060 10.461433 8.531705
50 H 7.870365 10.113279 8.940387 11.111587 9.953223
21 22 23 24 25
21 C 0.000000
22 C 3.811641 0.000000
23 H 3.050572 5.668322 0.000000
24 H 4.863291 6.409993 2.463513 0.000000
25 C 7.251838 6.092267 6.042303 5.374741 0.000000
26 H 6.253705 6.095453 4.884907 2.880404 4.557099
27 H 6.521510 4.677344 6.402245 5.213016 4.716030
28 H 5.794584 2.749483 6.722404 6.416405 5.391877
29 H 7.077499 4.029010 7.457448 7.213872 3.822635
30 H 6.494639 4.423586 6.399269 6.528948 2.593462
31 H 1.087624 3.207583 2.973695 4.278886 6.559753
32 H 1.091889 3.718808 4.134939 5.889473 8.034126
33 H 1.093935 4.829222 2.773393 4.652584 7.835767
34 H 4.365345 1.095445 6.368817 6.921709 6.824494
35 H 3.151853 1.089793 5.441557 6.578787 6.721838
36 H 3.496747 1.086365 4.855399 5.374210 5.319610
37 C 7.283091 6.272504 5.990588 4.345759 2.912421
38 H 7.751610 5.685422 7.135709 6.041281 2.665923
39 H 8.071271 6.454536 7.082538 6.410142 1.096554
40 H 7.098487 6.234798 5.832180 5.541797 1.096254
41 H 7.956716 6.796670 6.776369 4.939898 3.896242
42 N 8.269626 7.362889 6.648808 5.027692 2.531613
43 C 7.885159 7.179952 6.160577 4.973550 1.538980
44 H 7.051915 7.197793 5.016336 2.859220 4.037249
45 C 9.518321 8.166172 8.074253 6.457493 3.234979
46 H 7.369346 7.209226 5.335413 4.146280 2.159281
47 H 8.858449 8.148361 7.026268 5.868553 2.170739
48 H 9.939279 8.545958 8.544833 6.725346 4.191063
49 H 9.555656 7.802177 8.408033 7.019647 3.059657
50 H 10.281329 9.083098 8.631118 7.019123 3.660125
26 27 28 29 30
26 H 0.000000
27 H 2.858963 0.000000
28 H 4.872948 2.452383 0.000000
29 H 5.746712 3.784231 2.794220 0.000000
30 H 5.870316 4.964941 4.349077 2.294302 0.000000
31 H 5.294987 5.447470 4.838543 6.277896 5.906247
32 H 7.072672 7.007695 5.959778 7.397305 6.995138
33 H 6.400886 7.046697 6.601896 7.981052 7.358237
34 H 6.342037 4.622621 2.515974 4.395238 5.235901
35 H 6.707999 5.610548 3.815548 4.985379 5.034831
36 H 5.038247 3.884805 2.447151 3.793807 4.046357
37 C 2.168471 2.811711 4.716003 4.520215 4.612204
38 H 3.979270 2.802510 3.838632 2.730840 3.430363
39 H 5.288009 4.987109 5.525447 3.506508 2.546056
40 H 5.267174 5.588967 5.997891 4.348684 2.556919
41 H 2.302386 2.651099 4.886238 4.971936 5.461509
42 N 3.355786 4.215270 5.944873 5.140411 4.832631
43 C 4.084621 4.983546 6.256260 5.072672 4.117009
44 H 1.751326 4.237510 6.174110 6.373285 5.991429
45 C 4.487393 4.738284 6.429458 5.309640 5.325865
46 H 3.844797 5.280549 6.574087 5.700403 4.551509
47 H 5.070903 5.966863 7.222170 5.771095 4.705493
48 H 4.434621 4.621999 6.558371 5.782986 6.132087
49 H 5.009037 4.653104 6.011935 4.551899 4.744626
50 H 5.313481 5.817380 7.467913 6.157910 5.920195
31 32 33 34 35
31 H 0.000000
32 H 1.785592 0.000000
33 H 1.773215 1.761975 0.000000
34 H 3.706649 4.123373 5.299362 0.000000
35 H 2.832701 2.870495 4.211760 1.764301 0.000000
36 H 2.680534 3.701653 4.427063 1.771724 1.783141
37 C 6.341007 8.075100 7.670096 6.641894 7.048815
38 H 6.815370 8.360057 8.394250 6.020658 6.618904
39 H 7.357907 8.777010 8.729651 7.128820 7.169004
40 H 6.548459 7.895110 7.683193 7.090473 6.718617
41 H 6.958656 8.698314 8.311901 7.008082 7.637621
42 N 7.415066 9.122656 8.642246 7.845793 8.101080
43 C 7.161934 8.771502 8.294449 7.842760 7.800442
44 H 6.231851 7.999312 7.138878 7.635245 7.744991
45 C 8.629201 10.309715 9.959674 8.571023 9.002701
46 H 6.715749 8.326483 7.666743 7.919446 7.711004
47 H 8.181263 9.753942 9.259610 8.836663 8.759349
48 H 8.992345 10.707522 10.339723 8.828639 9.427417
49 H 8.665967 10.271597 10.106401 8.196288 8.686718
50 H 9.442899 11.115456 10.691453 9.549312 9.879457
36 37 38 39 40
36 H 0.000000
37 C 5.302727 0.000000
38 H 4.966744 2.153017 0.000000
39 H 5.794811 3.389252 2.474301 0.000000
40 H 5.523852 3.874204 3.700949 1.763752 0.000000
41 H 5.857512 1.094996 2.482677 4.196581 4.909064
42 N 6.423349 1.474867 2.645812 2.897995 3.449462
43 C 6.280698 2.446244 3.146280 2.182045 2.163944
44 H 6.123988 2.161460 4.274793 4.858867 4.638019
45 C 7.316460 2.464454 2.710508 3.086357 4.205740
46 H 6.253587 2.777033 3.934698 3.066370 2.416090
47 H 7.288887 3.374747 3.867234 2.462186 2.541176
48 H 7.686149 2.670424 3.091006 4.067470 5.205725
49 H 7.055008 2.863012 2.187460 2.572608 4.052927
50 H 8.232513 3.390772 3.697336 3.467287 4.462342
41 42 43 44 45
41 H 0.000000
42 N 2.071215 0.000000
43 C 3.360265 1.470358 0.000000
44 H 2.609475 2.525283 3.069837 0.000000
45 C 2.557287 1.461623 2.453429 3.843289 0.000000
46 H 3.744367 2.092470 1.095432 2.602644 3.345938
47 H 4.146589 2.090565 1.093440 3.880769 2.559383
48 H 2.291998 2.096332 3.387897 3.989091 1.093990
49 H 3.005196 2.172338 2.814951 4.614884 1.103098
50 H 3.542508 2.092134 2.684139 4.375525 1.093809
46 47 48 49 50
46 H 0.000000
47 H 1.752213 0.000000
48 H 4.146058 3.573966 0.000000
49 H 3.852317 2.927746 1.775546 0.000000
50 H 3.528545 2.330746 1.767128 1.771851 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.639444 -0.683217 -0.621602
2 6 0 -1.541709 -1.720866 -0.422434
3 6 0 -1.094094 -2.844766 0.278950
4 6 0 0.178970 -2.888352 0.841822
5 6 0 1.086691 -1.840737 0.629528
6 6 0 0.666651 -0.811381 -0.188379
7 6 0 1.468467 0.389046 -0.612583
8 6 0 2.328369 0.807813 0.605319
9 6 0 2.413699 -1.692045 1.343082
10 6 0 1.464751 1.354531 1.709150
11 6 0 0.418941 2.133304 1.420117
12 6 0 0.141090 2.504248 -0.015575
13 6 0 0.327116 1.357276 -1.031864
14 8 0 -0.891797 0.541255 -1.168399
15 8 0 -2.803905 -1.654803 -1.002914
16 8 0 -1.070339 3.251304 -0.273216
17 6 0 -3.978838 -1.762807 -0.293461
18 6 0 -2.340572 2.916524 0.077736
19 8 0 -4.985711 -1.942804 -0.926691
20 8 0 -3.232904 3.552434 -0.432493
21 6 0 -3.941527 -1.691150 1.212796
22 6 0 -2.605676 1.877979 1.139170
23 1 0 -1.772131 -3.681669 0.414331
24 1 0 0.461896 -3.741705 1.450870
25 6 0 2.417859 0.069607 -1.795043
26 1 0 2.194901 -1.653944 2.417654
27 1 0 1.726645 1.147488 2.743827
28 1 0 -0.173627 2.599080 2.199742
29 1 0 0.902237 3.243277 -0.297295
30 1 0 0.488013 1.787314 -2.021365
31 1 0 -3.024483 -1.266390 1.614708
32 1 0 -4.800294 -1.098156 1.533889
33 1 0 -4.069275 -2.699110 1.618247
34 1 0 -2.679198 2.391569 2.103960
35 1 0 -3.575219 1.426529 0.929821
36 1 0 -1.844223 1.106805 1.214463
37 6 0 3.226108 -0.424658 0.958978
38 1 0 3.010697 1.612576 0.296591
39 1 0 2.908653 1.001898 -2.098994
40 1 0 1.841492 -0.286871 -2.656726
41 1 0 3.842290 -0.158955 1.824274
42 7 0 4.159712 -0.730173 -0.141148
43 6 0 3.462244 -0.992669 -1.408661
44 1 0 3.055844 -2.566369 1.195606
45 6 0 5.265306 0.217557 -0.266893
46 1 0 2.967634 -1.967347 -1.335628
47 1 0 4.210387 -1.085567 -2.200660
48 1 0 5.781946 0.302305 0.693688
49 1 0 4.976112 1.233247 -0.585586
50 1 0 5.982548 -0.165311 -0.998599
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999988 -0.000676 -0.000016 -0.004778 Ang= -0.55 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29956800.
NFock= 12 Conv=0.58D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000466565 -0.000705537 0.000348840
2 6 0.001317108 -0.000762670 -0.001132668
3 6 -0.001830765 -0.001964834 0.002402597
4 6 -0.001916261 0.001325618 0.001764181
5 6 0.000324589 0.001906562 0.000050058
6 6 -0.000212845 0.000418461 -0.000224212
7 6 0.000181001 0.001181764 0.000084189
8 6 0.001116790 0.000981453 0.000546254
9 6 -0.001395975 -0.000090473 -0.000285795
10 6 -0.001213189 -0.000299424 -0.001192656
11 6 -0.002014628 0.000623580 0.000129996
12 6 0.001205657 0.000376844 -0.002840483
13 6 0.001119942 -0.001892762 0.000422622
14 8 0.002119893 0.000138564 -0.001133645
15 8 -0.001635805 -0.001781590 -0.001268047
16 8 -0.000131670 0.000732068 0.001317921
17 6 -0.000929029 0.003386248 0.006627738
18 6 -0.000969344 -0.000136425 -0.000301635
19 8 0.000978084 -0.001502025 -0.002924738
20 8 0.000326513 -0.000022532 0.000142265
21 6 -0.000107111 -0.001085718 -0.002689575
22 6 -0.000637022 -0.000850884 0.000626464
23 1 0.000519929 0.000404463 -0.000868184
24 1 0.000621942 -0.000539544 -0.000487537
25 6 0.001038544 -0.000777392 0.000149035
26 1 0.000794548 0.000501984 0.000266632
27 1 0.000576734 -0.000326662 -0.000143785
28 1 0.000647615 0.000391140 0.000530041
29 1 -0.000051503 -0.000335114 0.000978331
30 1 -0.001137111 0.000237741 -0.000365632
31 1 0.000276954 -0.000288717 0.000381800
32 1 0.000035950 0.000544761 0.000913965
33 1 0.001029222 0.000326221 -0.000250894
34 1 0.000717144 0.000178670 0.000620613
35 1 0.000305272 0.000549143 -0.000634404
36 1 0.000127649 -0.000564687 -0.000801724
37 6 -0.000202762 0.000457293 -0.000453399
38 1 -0.000423492 -0.000271945 0.000347417
39 1 -0.000260894 -0.000255691 0.000430040
40 1 -0.000517994 0.000495586 -0.000666324
41 1 0.000587492 -0.000632289 0.000446921
42 7 0.000535472 0.000764629 0.000265967
43 6 0.000060759 -0.000136474 0.000858785
44 1 0.000202700 -0.000444274 -0.000747803
45 6 0.000167793 0.000447574 -0.000470336
46 1 0.000139438 0.000240520 -0.000693495
47 1 -0.000621937 -0.000238687 -0.000228974
48 1 0.000335008 -0.000606569 0.000063890
49 1 -0.000273413 0.000355068 0.000351959
50 1 -0.000460427 -0.000453040 -0.000262576
-------------------------------------------------------------------
Berny optimization.
GSVD: received Info= 1 from GESDD.
DE= -1.33D-04 DEPred=-2.99D-04 R= 4.46D-01
ITU= 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00259 0.00519 0.00580 0.00621 0.00757
Eigenvalues --- 0.00887 0.01007 0.01146 0.01301 0.01313
Eigenvalues --- 0.01411 0.01631 0.01766 0.01903 0.02070
Eigenvalues --- 0.02222 0.02385 0.02492 0.02678 0.02742
Eigenvalues --- 0.02786 0.02813 0.02829 0.03079 0.03423
Eigenvalues --- 0.03569 0.03885 0.04167 0.04211 0.04324
Eigenvalues --- 0.04393 0.04728 0.04907 0.04955 0.05090
Eigenvalues --- 0.05353 0.05519 0.05650 0.05663 0.05862
Eigenvalues --- 0.06596 0.06710 0.06829 0.06924 0.06969
Eigenvalues --- 0.07057 0.07614 0.07666 0.07700 0.07837
Eigenvalues --- 0.08046 0.08089 0.08600 0.09029 0.09667
Eigenvalues --- 0.09818 0.10245 0.10519 0.11185 0.12733
Eigenvalues --- 0.14274 0.15580 0.15685 0.15948 0.15967
Eigenvalues --- 0.15986 0.15988 0.15999 0.16000 0.16000
Eigenvalues --- 0.16027 0.16050 0.16075 0.16220 0.16407
Eigenvalues --- 0.16534 0.17837 0.19664 0.21678 0.22412
Eigenvalues --- 0.22576 0.23264 0.24230 0.24354 0.24554
Eigenvalues --- 0.24920 0.24994 0.25028 0.25112 0.25274
Eigenvalues --- 0.26238 0.26799 0.26966 0.27297 0.27809
Eigenvalues --- 0.29305 0.29492 0.30499 0.30617 0.30803
Eigenvalues --- 0.30834 0.31399 0.31853 0.31873 0.31957
Eigenvalues --- 0.31990 0.32017 0.32041 0.32095 0.32123
Eigenvalues --- 0.32146 0.32199 0.32220 0.32227 0.32234
Eigenvalues --- 0.32250 0.32274 0.32341 0.32372 0.32856
Eigenvalues --- 0.33147 0.33360 0.33408 0.33533 0.34369
Eigenvalues --- 0.34938 0.35887 0.37961 0.38602 0.41635
Eigenvalues --- 0.45543 0.46131 0.48601 0.50182 0.51717
Eigenvalues --- 0.52704 0.53540 0.55249 0.55939 0.56073
Eigenvalues --- 0.57474 0.58538 1.00261 1.00623
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7
DidBck=T Rises=F RFO-DIIS coefs: 0.63149 0.28386 0.09876 -0.01411
R1 2.62561 0.00131 -0.00026 0.00205 0.00179 2.62740
R2 2.61165 0.00145 -0.00126 0.00470 0.00344 2.61508
R3 2.57863 0.00196 0.00054 0.00322 0.00376 2.58238
R4 2.64254 0.00210 -0.00059 0.00527 0.00468 2.64722
R5 2.62832 0.00033 -0.00141 0.00300 0.00159 2.62992
R6 2.63169 0.00214 -0.00043 0.00512 0.00468 2.63637
R7 2.05144 -0.00106 0.00058 -0.00424 -0.00366 2.04778
R8 2.65001 0.00223 -0.00096 0.00562 0.00466 2.65468
R9 2.05207 -0.00094 0.00073 -0.00398 -0.00325 2.04882
R10 2.60822 0.00135 -0.00059 0.00346 0.00287 2.61109
R11 2.86106 0.00025 -0.00051 0.00264 0.00212 2.86318
R12 2.84332 0.00090 0.00022 0.00161 0.00184 2.84516
R13 2.92638 0.00031 -0.00102 0.00211 0.00109 2.92747
R14 2.93726 0.00091 -0.00035 0.00264 0.00231 2.93957
R15 2.92853 -0.00022 0.00009 -0.00045 -0.00036 2.92817
R16 2.84288 0.00124 -0.00043 0.00477 0.00434 2.84721
R17 2.95789 -0.00023 0.00013 -0.00189 -0.00176 2.95612
R18 2.07743 -0.00061 0.00040 -0.00262 -0.00222 2.07522
R19 2.07356 -0.00083 0.00049 -0.00341 -0.00293 2.07064
R20 2.93596 0.00015 0.00019 0.00041 0.00059 2.93656
R21 2.06883 -0.00086 0.00089 -0.00398 -0.00309 2.06574
R22 2.52386 -0.00053 0.00013 -0.00117 -0.00104 2.52282
R23 2.05452 -0.00065 0.00054 -0.00280 -0.00226 2.05226
R24 2.85093 0.00135 -0.00043 0.00405 0.00362 2.85454
R25 2.04920 -0.00092 0.00054 -0.00306 -0.00252 2.04668
R26 2.91716 0.00070 0.00229 -0.00210 0.00020 2.91736
R27 2.73327 -0.00041 -0.00053 -0.00084 -0.00137 2.73190
R28 2.07429 -0.00077 0.00035 -0.00274 -0.00239 2.07190
R29 2.78392 -0.00022 -0.00134 0.00073 -0.00061 2.78331
R30 2.06139 -0.00109 0.00095 -0.00475 -0.00380 2.05759
R31 2.60169 -0.00208 -0.00011 -0.00303 -0.00314 2.59855
R32 2.56943 0.00075 -0.00060 0.00188 0.00128 2.57071
R33 2.27331 0.00095 -0.00007 0.00105 0.00098 2.27429
R34 2.85050 -0.00075 0.00089 -0.00297 -0.00208 2.84842
R35 2.28412 0.00008 0.00016 0.00001 0.00017 2.28430
R36 2.85061 -0.00053 0.00023 -0.00209 -0.00186 2.84875
R37 2.05531 -0.00044 0.00065 -0.00269 -0.00203 2.05328
R38 2.06337 -0.00098 0.00100 -0.00473 -0.00373 2.05964
R39 2.06724 -0.00084 0.00047 -0.00307 -0.00260 2.06464
R40 2.07009 -0.00092 0.00051 -0.00348 -0.00297 2.06712
R41 2.05941 -0.00079 0.00064 -0.00332 -0.00268 2.05673
R42 2.05293 -0.00097 0.00094 -0.00425 -0.00330 2.04963
R43 2.07219 -0.00056 0.00048 -0.00253 -0.00204 2.07014
R44 2.07162 -0.00095 0.00072 -0.00413 -0.00341 2.06821
R45 2.90825 0.00011 0.00000 0.00044 0.00044 2.90869
R46 2.06924 -0.00097 0.00084 -0.00436 -0.00352 2.06573
R47 2.78710 0.00018 0.00005 0.00084 0.00088 2.78798
R48 2.77857 0.00003 0.00000 0.00016 0.00016 2.77873
R49 2.76207 -0.00009 0.00016 -0.00028 -0.00012 2.76195
R50 2.07007 -0.00072 0.00053 -0.00317 -0.00264 2.06742
R51 2.06630 -0.00069 0.00071 -0.00321 -0.00250 2.06380
R52 2.06734 -0.00065 0.00057 -0.00290 -0.00232 2.06502
R53 2.08455 -0.00053 0.00028 -0.00214 -0.00186 2.08269
R54 2.06700 -0.00068 0.00064 -0.00312 -0.00248 2.06452
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Input orientation:
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Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
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8 6 0 2.324542 0.816631 0.608106
9 6 0 2.431564 -1.682008 1.341639
10 6 0 1.455466 1.351903 1.716384
11 6 0 0.399350 2.116636 1.429890
12 6 0 0.124157 2.494300 -0.006575
13 6 0 0.317752 1.353371 -1.028397
14 8 0 -0.892696 0.527231 -1.175507
15 8 0 -2.793442 -1.681675 -1.002768
16 8 0 -1.089393 3.236363 -0.264593
17 6 0 -3.967030 -1.778635 -0.292715
18 6 0 -2.362329 2.903746 0.081205
19 8 0 -4.982601 -1.899014 -0.927182
20 8 0 -3.250666 3.523511 -0.455394
21 6 0 -3.929808 -1.686862 1.211349
22 6 0 -2.637394 1.875280 1.148505
23 1 0 -1.747572 -3.701107 0.415059
24 1 0 0.489571 -3.750175 1.449375
25 6 0 2.415994 0.082173 -1.795991
26 1 0 2.220695 -1.648239 2.416361
27 1 0 1.717697 1.143468 2.749438
28 1 0 -0.201610 2.569506 2.208842
29 1 0 0.885175 3.231599 -0.288250
30 1 0 0.479616 1.792142 -2.011671
31 1 0 -3.017760 -1.245829 1.604093
32 1 0 -4.796688 -1.106453 1.526875
33 1 0 -4.038484 -2.691932 1.625724
34 1 0 -2.716742 2.397944 2.106149
35 1 0 -3.604305 1.423953 0.934152
36 1 0 -1.876252 1.107695 1.237223
37 6 0 3.233502 -0.407974 0.956251
38 1 0 2.998123 1.628097 0.301900
39 1 0 2.897091 1.017887 -2.101023
40 1 0 1.839942 -0.277360 -2.654317
41 1 0 3.848231 -0.139068 1.819235
42 7 0 4.168935 -0.702212 -0.146020
43 6 0 3.470413 -0.971239 -1.411678
44 1 0 3.081102 -2.547777 1.188324
45 6 0 5.262739 0.259131 -0.270788
46 1 0 2.984082 -1.948249 -1.335241
47 1 0 4.216888 -1.058637 -2.204051
48 1 0 5.776369 0.348275 0.689609
49 1 0 4.963542 1.271610 -0.587046
50 1 0 5.982994 -0.114650 -1.002269
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 -0.000362 0.000052 -0.002360 Ang= -0.27 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29899947.
NFock= 12 Conv=0.28D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000680283 -0.000070354 0.000517638
2 6 0.000067733 0.000059698 -0.000425273
3 6 -0.000112081 -0.000068280 -0.000030215
4 6 0.000043265 -0.000107246 -0.000187464
5 6 0.000182687 0.000239119 -0.000227295
6 6 -0.000253506 -0.000240188 0.000094146
7 6 -0.000153441 0.000369878 -0.000297876
8 6 0.000550783 0.000183883 0.000230919
9 6 -0.000008386 -0.000377707 -0.000050866
10 6 -0.000129424 -0.000252425 0.000119420
11 6 0.000062641 0.000611572 -0.000086801
12 6 -0.000444677 -0.000447419 -0.001425303
13 6 -0.000236646 -0.001192495 0.000986512
14 8 0.000668564 0.000662381 -0.000445244
15 8 -0.001472815 -0.000612064 0.000797463
16 8 -0.000172065 0.000765390 0.000401969
17 6 0.001966921 0.000884379 -0.002593639
18 6 0.001517010 -0.000605516 0.001688279
19 8 -0.000022418 -0.000358743 0.000788974
20 8 -0.000503175 0.000224536 -0.000721915
21 6 -0.000281150 -0.000485088 0.000901436
22 6 0.000090581 -0.000400138 -0.000662879
23 1 -0.000115983 -0.000161214 0.000102804
24 1 -0.000127942 -0.000032294 0.000154557
25 6 -0.000143180 -0.000058771 -0.000005379
26 1 -0.000026776 0.000062247 0.000023283
27 1 -0.000079256 0.000128541 0.000030508
28 1 0.000058100 0.000196604 -0.000078928
29 1 -0.000207321 -0.000045500 -0.000154091
30 1 0.000174562 -0.000067792 -0.000208329
31 1 0.000220332 0.000473208 0.000187629
32 1 0.000022046 -0.000107796 0.000278185
33 1 -0.000386377 0.000567066 0.000214015
34 1 -0.000292326 0.000193223 0.000066788
35 1 0.000077398 -0.000101766 -0.000227863
36 1 0.000112209 0.000299405 0.000328062
37 6 0.000005638 -0.000267321 -0.000256141
38 1 0.000049547 0.000018594 -0.000114935
39 1 0.000070378 0.000083184 -0.000066737
40 1 0.000057934 -0.000158774 0.000039978
41 1 -0.000146850 0.000183490 -0.000009783
42 7 0.000010709 -0.000030652 0.000105798
43 6 -0.000061046 -0.000062256 -0.000124718
44 1 0.000059697 0.000081192 0.000275779
45 6 -0.000037707 -0.000105227 -0.000089592
46 1 -0.000077676 -0.000058445 0.000057740
47 1 0.000108534 0.000123629 0.000079972
48 1 -0.000116479 0.000062767 -0.000062741
49 1 0.000014075 -0.000084325 -0.000026222
50 1 0.000097640 0.000085808 0.000108380
-------------------------------------------------------------------
Berny optimization.
DE= -2.56D-04 DEPred=-3.44D-04 R= 7.44D-01
TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.8954D+00 5.4120D-01
ITU= 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00186 0.00516 0.00571 0.00603 0.00756
Eigenvalues --- 0.00915 0.01008 0.01130 0.01294 0.01310
Eigenvalues --- 0.01409 0.01765 0.01877 0.02031 0.02220
Eigenvalues --- 0.02384 0.02493 0.02521 0.02721 0.02785
Eigenvalues --- 0.02806 0.02829 0.03016 0.03220 0.03422
Eigenvalues --- 0.03671 0.03917 0.04184 0.04218 0.04359
Eigenvalues --- 0.04423 0.04745 0.04955 0.05080 0.05215
Eigenvalues --- 0.05314 0.05491 0.05652 0.05671 0.05870
Eigenvalues --- 0.06601 0.06740 0.06826 0.06937 0.06960
Eigenvalues --- 0.07025 0.07633 0.07670 0.07708 0.07848
Eigenvalues --- 0.08074 0.08190 0.08582 0.09009 0.09677
Eigenvalues --- 0.09815 0.10136 0.10511 0.11174 0.12674
Eigenvalues --- 0.14180 0.15377 0.15730 0.15884 0.15960
Eigenvalues --- 0.15978 0.15993 0.15999 0.16000 0.16002
Eigenvalues --- 0.16047 0.16061 0.16081 0.16389 0.16427
Eigenvalues --- 0.16561 0.17824 0.19628 0.21863 0.22409
Eigenvalues --- 0.22733 0.23260 0.24232 0.24314 0.24458
Eigenvalues --- 0.24880 0.24979 0.25005 0.25215 0.25319
Eigenvalues --- 0.26321 0.26807 0.27219 0.27472 0.27810
Eigenvalues --- 0.29162 0.29419 0.30488 0.30571 0.30618
Eigenvalues --- 0.30913 0.31132 0.31750 0.31873 0.31952
Eigenvalues --- 0.31980 0.32012 0.32037 0.32077 0.32114
Eigenvalues --- 0.32146 0.32197 0.32208 0.32222 0.32233
Eigenvalues --- 0.32252 0.32274 0.32312 0.32344 0.32883
Eigenvalues --- 0.33237 0.33359 0.33408 0.34014 0.34735
Eigenvalues --- 0.34795 0.35887 0.37909 0.38644 0.41821
Eigenvalues --- 0.45505 0.45991 0.48032 0.49820 0.52014
Eigenvalues --- 0.53288 0.53505 0.54687 0.55461 0.56032
Eigenvalues --- 0.56864 0.57826 1.00257 1.00563
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7
DidBck=F Rises=F RFO-DIIS coefs: 0.86416 0.31651 -0.28907 0.02025
0.08814
R1 2.62740 0.00011 0.00018 0.00197 0.00215 2.62955
R2 2.61508 -0.00008 0.00023 0.00357 0.00380 2.61888
R3 2.58238 0.00082 0.00026 0.00449 0.00472 2.58710
R4 2.64722 -0.00010 0.00048 0.00439 0.00487 2.65209
R5 2.62992 -0.00034 -0.00009 0.00179 0.00171 2.63162
R6 2.63637 -0.00019 0.00050 0.00421 0.00469 2.64106
R7 2.04778 0.00022 -0.00028 -0.00326 -0.00353 2.04424
R8 2.65468 0.00008 0.00039 0.00484 0.00522 2.65990
R9 2.04882 0.00017 -0.00021 -0.00315 -0.00336 2.04546
R10 2.61109 -0.00004 0.00032 0.00258 0.00293 2.61402
R11 2.86318 -0.00025 0.00020 0.00172 0.00190 2.86509
R12 2.84516 0.00025 0.00016 0.00212 0.00231 2.84747
R13 2.92747 -0.00008 0.00000 0.00091 0.00092 2.92839
R14 2.93957 0.00006 0.00014 0.00238 0.00257 2.94214
R15 2.92817 -0.00009 0.00003 -0.00061 -0.00058 2.92759
R16 2.84721 0.00002 0.00017 0.00525 0.00542 2.85263
R17 2.95612 -0.00013 -0.00005 -0.00198 -0.00204 2.95408
R18 2.07522 0.00011 -0.00017 -0.00203 -0.00220 2.07301
R19 2.07064 0.00002 -0.00020 -0.00297 -0.00317 2.06747
R20 2.93656 0.00008 0.00011 0.00080 0.00089 2.93745
R21 2.06574 0.00028 -0.00024 -0.00293 -0.00318 2.06256
R22 2.52282 0.00000 -0.00012 -0.00087 -0.00100 2.52182
R23 2.05226 0.00013 -0.00017 -0.00222 -0.00239 2.04986
R24 2.85454 0.00031 0.00015 0.00417 0.00431 2.85885
R25 2.04668 -0.00007 -0.00017 -0.00265 -0.00282 2.04386
R26 2.91736 0.00056 0.00017 -0.00036 -0.00018 2.91718
R27 2.73190 -0.00065 0.00001 -0.00309 -0.00308 2.72882
R28 2.07190 -0.00006 -0.00015 -0.00237 -0.00252 2.06938
R29 2.78331 -0.00034 -0.00025 -0.00044 -0.00069 2.78262
R30 2.05759 0.00021 -0.00028 -0.00372 -0.00400 2.05359
R31 2.59855 -0.00172 -0.00003 -0.00580 -0.00583 2.59272
R32 2.57071 -0.00011 0.00000 0.00076 0.00076 2.57147
R33 2.27429 0.00048 -0.00003 0.00139 0.00136 2.27565
R34 2.84842 -0.00001 0.00003 -0.00269 -0.00266 2.84577
R35 2.28430 -0.00009 0.00003 0.00001 0.00004 2.28434
R36 2.84875 -0.00021 0.00006 -0.00275 -0.00269 2.84605
R37 2.05328 0.00033 -0.00022 -0.00148 -0.00170 2.05158
R38 2.05964 -0.00011 -0.00024 -0.00440 -0.00464 2.05500
R39 2.06464 0.00041 -0.00020 -0.00187 -0.00207 2.06257
R40 2.06712 0.00018 -0.00023 -0.00280 -0.00303 2.06409
R41 2.05673 -0.00001 -0.00018 -0.00290 -0.00308 2.05365
R42 2.04963 0.00043 -0.00024 -0.00244 -0.00269 2.04694
R43 2.07014 0.00012 -0.00017 -0.00191 -0.00207 2.06807
R44 2.06821 0.00016 -0.00024 -0.00330 -0.00354 2.06467
R45 2.90869 -0.00001 0.00001 0.00060 0.00061 2.90930
R46 2.06573 0.00022 -0.00026 -0.00335 -0.00361 2.06212
R47 2.78798 -0.00005 0.00015 0.00043 0.00058 2.78856
R48 2.77873 -0.00005 0.00004 -0.00002 0.00003 2.77876
R49 2.76195 0.00000 0.00005 -0.00033 -0.00028 2.76166
R50 2.06742 0.00010 -0.00019 -0.00254 -0.00274 2.06469
R51 2.06380 0.00018 -0.00021 -0.00239 -0.00259 2.06121
R52 2.06502 0.00014 -0.00019 -0.00222 -0.00241 2.06261
R53 2.08269 0.00006 -0.00014 -0.00182 -0.00196 2.08073
R54 2.06452 0.00017 -0.00019 -0.00235 -0.00254 2.06197
A1 2.09261 -0.00021 0.00017 -0.00279 -0.00261 2.09000
A2 2.22490 0.00053 -0.00021 0.00356 0.00330 2.22819
A3 1.96458 -0.00030 0.00001 -0.00044 -0.00041 1.96417
A4 2.05458 0.00019 -0.00011 0.00202 0.00193 2.05650
A5 2.08705 0.00051 -0.00102 0.00358 0.00256 2.08961
A6 2.13875 -0.00071 0.00120 -0.00540 -0.00421 2.13454
A7 2.11821 -0.00007 0.00002 -0.00026 -0.00024 2.11797
A8 2.07212 0.00000 0.00014 -0.00303 -0.00289 2.06923
A9 2.09218 0.00007 -0.00015 0.00315 0.00301 2.09519
A10 2.10217 -0.00001 0.00010 -0.00128 -0.00118 2.10098
A11 2.08144 -0.00011 -0.00015 -0.00047 -0.00062 2.08082
A12 2.09956 0.00012 0.00006 0.00175 0.00180 2.10137
A13 2.03654 0.00002 -0.00016 -0.00040 -0.00054 2.03599
A14 2.17912 -0.00010 0.00028 0.00229 0.00253 2.18165
A15 2.06143 0.00009 -0.00011 -0.00197 -0.00207 2.05936
A16 2.14680 0.00006 0.00023 0.00245 0.00266 2.14946
A17 1.91775 0.00005 -0.00025 -0.00065 -0.00086 1.91688
A18 2.21327 -0.00010 0.00003 -0.00135 -0.00134 2.21193
A19 1.86499 0.00009 -0.00006 -0.00027 -0.00034 1.86464
A20 1.75337 0.00012 -0.00026 0.00080 0.00056 1.75393
A21 1.95733 -0.00014 -0.00014 0.00041 0.00026 1.95759
A22 2.03873 0.00006 0.00007 -0.00068 -0.00062 2.03811
A23 1.89440 0.00002 0.00028 0.00242 0.00270 1.89710
A24 1.95055 -0.00014 0.00003 -0.00270 -0.00266 1.94789
A25 1.93569 0.00004 0.00000 -0.00057 -0.00055 1.93513
A26 1.85689 -0.00003 -0.00006 -0.00096 -0.00101 1.85588
A27 1.89898 0.00007 0.00023 0.00004 0.00027 1.89925
A28 2.03708 -0.00004 -0.00046 0.00190 0.00144 2.03852
A29 1.87171 -0.00007 0.00011 -0.00035 -0.00025 1.87146
A30 1.85888 0.00004 0.00022 -0.00011 0.00010 1.85898
A31 1.87084 0.00005 0.00035 0.00565 0.00601 1.87685
A32 2.00748 -0.00004 0.00003 0.00137 0.00139 2.00887
A33 1.95030 -0.00005 -0.00007 -0.00243 -0.00250 1.94779
A34 1.89367 0.00008 -0.00008 -0.00051 -0.00061 1.89306
A35 1.85076 -0.00001 -0.00004 -0.00033 -0.00037 1.85039
A36 1.88379 -0.00002 -0.00020 -0.00373 -0.00393 1.87987
A37 2.09666 -0.00003 0.00035 -0.00282 -0.00249 2.09417
A38 2.08546 -0.00007 -0.00008 0.00250 0.00242 2.08788
A39 2.10029 0.00010 -0.00020 0.00035 0.00015 2.10044
A40 2.08450 0.00007 0.00041 -0.00541 -0.00503 2.07947
A41 2.12249 -0.00010 -0.00013 0.00249 0.00237 2.12486
A42 2.06953 0.00003 -0.00028 0.00220 0.00194 2.07147
A43 2.00623 -0.00022 0.00026 -0.00188 -0.00163 2.00460
A44 2.03867 0.00110 -0.00062 0.00441 0.00380 2.04247
A45 1.86083 -0.00032 0.00057 0.00175 0.00229 1.86312
A46 1.94603 -0.00073 -0.00073 -0.00025 -0.00100 1.94502
A47 1.81306 0.00043 -0.00012 -0.00741 -0.00751 1.80555
A48 1.76362 -0.00032 0.00093 0.00249 0.00341 1.76703
A49 1.95138 -0.00004 0.00033 -0.00560 -0.00528 1.94611
A50 1.86267 -0.00006 -0.00016 0.00086 0.00076 1.86342
A51 1.96230 -0.00006 0.00018 -0.00023 -0.00009 1.96222
A52 1.95798 0.00026 -0.00055 0.00941 0.00883 1.96681
A53 1.89500 -0.00014 -0.00004 -0.00498 -0.00503 1.88996
A54 1.83176 0.00005 0.00021 0.00138 0.00159 1.83334
A55 1.88170 0.00020 -0.00037 0.00024 -0.00002 1.88169
A56 2.16329 -0.00119 0.00050 -0.00147 -0.00098 2.16232
A57 2.23270 0.00172 0.00010 0.00587 0.00597 2.23867
A58 2.04319 0.00044 -0.00019 0.00201 0.00150 2.04469
A59 2.08275 -0.00100 0.00033 -0.00246 -0.00245 2.08030
A60 2.15672 0.00060 0.00000 0.00153 0.00121 2.15793
A61 2.03696 -0.00005 -0.00039 -0.00092 -0.00129 2.03567
A62 2.11475 0.00014 0.00020 -0.00074 -0.00053 2.11422
A63 2.12938 -0.00013 0.00001 0.00121 0.00123 2.13062
A64 1.98900 -0.00058 -0.00029 -0.00513 -0.00544 1.98357
A65 1.87722 0.00001 -0.00080 0.00359 0.00280 1.88002
A66 1.89651 0.00048 0.00098 -0.00343 -0.00248 1.89403
A67 1.92499 0.00040 0.00005 0.00731 0.00738 1.93236
A68 1.89632 -0.00029 0.00018 -0.00484 -0.00470 1.89162
A69 1.87651 0.00002 -0.00010 0.00289 0.00278 1.87929
A70 1.88292 0.00044 0.00018 -0.00121 -0.00104 1.88188
A71 1.88134 -0.00026 -0.00010 -0.00102 -0.00112 1.88022
A72 1.99620 -0.00024 -0.00014 -0.00299 -0.00314 1.99305
A73 1.88191 -0.00003 0.00013 0.00288 0.00301 1.88492
A74 1.89383 -0.00010 -0.00012 -0.00155 -0.00169 1.89214
A75 1.92419 0.00020 0.00008 0.00415 0.00423 1.92842
A76 1.88684 0.00002 0.00004 0.00034 0.00038 1.88722
A77 1.92146 -0.00003 -0.00004 -0.00148 -0.00151 1.91994
A78 1.94483 -0.00002 -0.00013 -0.00084 -0.00097 1.94387
A79 1.86855 0.00000 -0.00005 -0.00065 -0.00070 1.86785
A80 1.93184 -0.00001 0.00007 0.00004 0.00010 1.93195
A81 1.90874 0.00003 0.00011 0.00254 0.00266 1.91140
A82 1.97921 0.00017 -0.00035 0.00029 -0.00005 1.97915
A83 1.88587 0.00000 -0.00008 0.00024 0.00016 1.88603
A84 1.93721 -0.00003 0.00025 -0.00059 -0.00034 1.93687
A85 1.87141 0.00001 -0.00008 -0.00055 -0.00063 1.87078
A86 1.92729 -0.00016 0.00036 0.00162 0.00198 1.92927
A87 1.85702 0.00001 -0.00012 -0.00114 -0.00126 1.85576
A88 1.95883 0.00003 -0.00009 -0.00187 -0.00196 1.95687
A89 1.99008 -0.00008 -0.00007 -0.00200 -0.00207 1.98801
A90 1.98491 0.00003 0.00001 0.00249 0.00250 1.98740
A91 1.99887 -0.00005 -0.00004 0.00011 0.00007 1.99894
A92 1.90086 0.00003 -0.00001 -0.00035 -0.00035 1.90051
A93 1.91968 0.00003 0.00007 0.00078 0.00084 1.92052
A94 1.89064 -0.00002 -0.00001 -0.00121 -0.00122 1.88943
A95 1.89066 0.00001 -0.00006 -0.00062 -0.00068 1.88999
A96 1.85779 0.00000 0.00005 0.00137 0.00142 1.85920
A97 1.90752 0.00000 -0.00011 -0.00165 -0.00175 1.90576
A98 2.01041 -0.00010 0.00021 0.00202 0.00223 2.01263
A99 1.90234 0.00001 -0.00007 -0.00109 -0.00117 1.90118
A100 1.88058 0.00003 -0.00008 -0.00136 -0.00145 1.87914
A101 1.88229 0.00002 0.00007 0.00180 0.00186 1.88416
A102 1.87670 0.00005 -0.00002 0.00038 0.00036 1.87706
D1 0.05266 0.00008 -0.00062 0.00203 0.00141 0.05407
D2 -3.01053 0.00017 -0.00178 -0.00046 -0.00228 -3.01281
D3 -3.03456 -0.00025 0.00017 -0.00595 -0.00580 -3.04036
D4 0.18543 -0.00016 -0.00099 -0.00845 -0.00948 0.17594
D5 -0.18057 -0.00012 0.00161 -0.00250 -0.00088 -0.18145
D6 3.06535 -0.00024 0.00141 -0.00669 -0.00528 3.06007
D7 2.91430 0.00019 0.00092 0.00450 0.00542 2.91972
D8 -0.12295 0.00006 0.00072 0.00031 0.00102 -0.12194
D9 3.02345 0.00025 -0.00318 0.00890 0.00575 3.02920
D10 -0.06711 -0.00005 -0.00244 0.00148 -0.00096 -0.06806
D11 0.07454 0.00005 -0.00061 -0.00073 -0.00134 0.07320
D12 -3.10659 -0.00002 0.00006 -0.00465 -0.00458 -3.11116
D13 3.13525 0.00001 0.00054 0.00228 0.00277 3.13803
D14 -0.04588 -0.00006 0.00120 -0.00163 -0.00046 -0.04634
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16 O 2.521737 1.444031 2.469412 2.882504 5.299320
17 C 6.102354 5.943870 5.365455 3.951495 1.372010
18 C 3.188589 2.524045 3.283666 3.075630 4.780782
19 O 7.094475 6.792194 6.206160 4.749789 2.200124
20 O 4.356268 3.556359 4.208552 3.898450 5.325384
21 C 5.850159 6.059559 5.753340 4.519945 2.483077
22 C 3.083544 3.063821 3.706914 3.205460 4.190007
23 H 6.286601 6.498661 5.650986 4.602238 2.674799
24 H 5.874921 6.434464 5.681864 5.212899 4.590797
25 C 4.314880 3.770364 2.569112 3.394291 5.560004
26 H 4.305653 5.244718 4.956792 5.237974 6.080011
27 H 2.102437 3.456069 4.034949 4.751807 6.510217
28 H 1.081566 2.242611 3.493586 4.006160 5.922415
29 H 2.107766 1.095070 2.090123 3.358154 6.192648
30 H 3.456303 2.148654 1.086713 2.044464 4.887187
31 H 4.893535 5.268234 5.069350 4.007916 2.657985
32 H 6.248014 6.465386 6.356753 5.147494 3.297467
33 H 6.622883 6.931154 6.532856 5.318940 3.024281
34 H 3.203334 3.530343 4.470798 4.184675 5.150899
35 H 4.121258 4.004117 4.397632 3.570977 3.814163
36 H 2.532506 2.745861 3.162354 2.651827 3.682451
37 C 3.825678 4.354135 3.942438 4.739456 6.469461
38 H 2.872995 3.002648 3.003743 4.303911 6.801350
39 H 4.464144 3.763749 2.809380 3.926957 6.394414
40 H 4.945706 4.192355 2.756921 3.205426 5.115363
41 H 4.140093 4.904648 4.773879 5.647336 7.382873
42 N 4.963473 5.146602 4.452549 5.311565 7.090606
43 C 5.200051 5.010077 3.935227 4.620932 6.322998
44 H 5.384793 5.960769 5.265927 5.552856 6.332632
45 C 5.469242 5.587712 5.112680 6.222574 8.322597
46 H 5.551374 5.441797 4.254596 4.605592 5.799794
47 H 6.152604 5.838322 4.731587 5.448028 7.143711
48 H 5.696725 6.059869 5.798756 6.919351 8.968602
49 H 5.051730 4.998879 4.656898 5.924694 8.311422
50 H 6.478158 6.467560 5.844149 6.903738 8.920635
16 17 18 19 20
16 O 0.000000
17 C 5.834022 0.000000
18 C 1.360762 5.028869 0.000000
19 O 6.493081 1.204222 5.579363 0.000000
20 O 2.188099 5.450269 1.208820 5.759658 0.000000
21 C 6.038458 1.505915 5.185859 2.393148 5.757143
22 C 2.497854 4.185255 1.506067 4.888139 2.379715
23 H 7.038232 3.009047 6.699419 3.956361 7.506318
24 H 7.395916 5.169184 7.425041 6.261165 8.465655
25 C 4.946504 6.816592 5.852272 7.703395 6.750896
26 H 6.501122 6.762290 6.918364 7.955814 8.109807
27 H 4.621399 7.072527 5.206879 8.205407 6.395203
28 H 2.717054 6.270147 3.069448 7.225329 4.179187
29 H 1.975104 6.993950 3.288272 7.814399 4.147804
30 H 2.742186 5.965448 3.675940 6.669098 4.367440
31 H 5.401040 2.181304 4.682219 3.261653 5.440351
32 H 6.234956 2.108806 5.202637 2.575197 5.619490
33 H 7.033561 2.122085 6.242683 2.852621 6.844770
34 H 2.980509 5.008748 2.113845 5.710836 2.853525
35 H 3.324972 3.528585 2.108560 4.059838 2.536913
36 H 2.721208 3.865149 2.186019 4.777245 3.248799
37 C 5.780047 7.436232 6.578336 8.558805 7.725762
38 H 4.407457 7.777743 5.507684 8.799062 6.557380
39 H 4.894895 7.628272 5.978331 8.472766 6.807769
40 H 5.151406 6.443034 5.928325 7.216591 6.707654
41 H 6.326790 8.258970 7.148244 9.409868 8.317270
42 N 6.558963 8.211003 7.470892 9.266385 8.543495
43 C 6.300475 7.565366 7.163351 8.521530 8.138645
44 H 7.281533 7.241191 7.813378 8.370813 8.955512
45 C 6.985477 9.451152 8.066157 10.486846 9.095468
46 H 6.677700 7.031576 7.369643 7.987483 8.351461
47 H 7.082772 8.434307 8.009104 9.329290 8.921285
48 H 7.476200 10.016705 8.539635 11.101850 9.613194
49 H 6.333940 9.438601 7.511339 10.433489 8.480177
50 H 7.829249 10.113718 8.924998 11.110594 9.911093
21 22 23 24 25
21 C 0.000000
22 C 3.982470 0.000000
23 H 2.959882 5.757508 0.000000
24 H 4.800264 6.521371 2.468019 0.000000
25 C 7.259609 6.130500 6.043518 5.379062 0.000000
26 H 6.256035 6.213458 4.907852 2.900290 4.558216
27 H 6.539870 4.743139 6.396603 5.214715 4.723660
28 H 5.838810 2.766231 6.702901 6.409586 5.391044
29 H 7.150443 4.047530 7.448968 7.198437 3.784279
30 H 6.547899 4.421777 6.407114 6.537775 2.589751
31 H 1.085651 3.391356 2.903734 4.229654 6.582950
32 H 1.087460 3.955551 4.028714 5.810933 8.098324
33 H 1.091463 5.012119 2.592004 4.516596 7.761774
34 H 4.540334 1.092268 6.454891 7.028919 6.847925
35 H 3.396940 1.086745 5.581995 6.733988 6.774704
36 H 3.583362 1.083195 4.915874 5.476043 5.375037
37 C 7.287474 6.348292 6.001630 4.359669 2.912831
38 H 7.778215 5.721663 7.139305 6.049400 2.674246
39 H 8.086681 6.476231 7.080900 6.414640 1.094375
40 H 7.095721 6.259883 5.826013 5.538045 1.092576
41 H 7.961377 6.872765 6.785136 4.952020 3.894106
42 N 8.270709 7.429121 6.664955 5.045869 2.532230
43 C 7.878769 7.236449 6.168521 4.981022 1.539536
44 H 7.025946 7.290133 5.032375 2.877812 4.024543
45 C 9.521138 8.208338 8.086725 6.475213 3.233125
46 H 7.348082 7.272607 5.343636 4.148304 2.157110
47 H 8.846512 8.196135 7.029844 5.871028 2.170401
48 H 9.935868 8.585763 8.553369 6.740318 4.184632
49 H 9.565822 7.827376 8.414922 7.033409 3.060093
50 H 10.280360 9.123040 8.646635 7.037886 3.658103
26 27 28 29 30
26 H 0.000000
27 H 2.861419 0.000000
28 H 4.879392 2.451835 0.000000
29 H 5.721708 3.766742 2.813731 0.000000
30 H 5.875133 4.960997 4.340158 2.273537 0.000000
31 H 5.306296 5.470305 4.883264 6.352559 5.966482
32 H 7.082311 7.061327 6.065343 7.557711 7.127278
33 H 6.357158 7.045264 6.644348 8.011040 7.348016
34 H 6.453209 4.680204 2.524822 4.398594 5.219069
35 H 6.856438 5.685887 3.828720 5.002391 5.039486
36 H 5.164569 3.961671 2.453689 3.817624 4.055038
37 C 2.165745 2.819375 4.717389 4.474633 4.604869
38 H 3.975712 2.808194 3.840787 2.679200 3.420793
39 H 5.290390 5.001001 5.530417 3.466247 2.533251
40 H 5.263605 5.588042 5.987770 4.315065 2.556893
41 H 2.294545 2.662337 4.891372 4.925590 5.450263
42 N 3.353282 4.224244 5.946191 5.087624 4.823998
43 C 4.079631 4.989255 6.254441 5.027217 4.113760
44 H 1.745659 4.235016 6.165728 6.325252 5.979623
45 C 4.481727 4.742488 6.423817 5.240889 5.304287
46 H 3.831383 5.274385 6.562359 5.655296 4.551199
47 H 5.061459 5.972848 7.220787 5.725122 4.701606
48 H 4.422353 4.618789 6.546163 5.707664 6.103895
49 H 5.004426 4.658452 6.006678 4.481815 4.719956
50 H 5.305409 5.819121 7.460385 6.088047 5.899579
31 32 33 34 35
31 H 0.000000
32 H 1.787865 0.000000
33 H 1.765581 1.759152 0.000000
34 H 3.886001 4.363641 5.510500 0.000000
35 H 3.081232 3.186259 4.472975 1.762839 0.000000
36 H 2.794410 3.826361 4.521201 1.764578 1.782823
37 C 6.357657 8.112716 7.613936 6.704945 7.144835
38 H 6.851683 8.443273 8.367133 6.040004 6.663760
39 H 7.388128 8.857123 8.667104 7.136289 7.199048
40 H 6.561561 7.950366 7.591515 7.101821 6.759299
41 H 6.974097 8.732870 8.265225 7.073812 7.732480
42 N 7.430918 9.160494 8.568536 7.898059 8.188181
43 C 7.172284 8.807674 8.201046 7.884826 7.877736
44 H 6.219761 7.983013 7.043464 7.719175 7.870116
45 C 8.645706 10.355921 9.891849 8.598025 9.061253
46 H 6.711275 8.338150 7.553188 7.968544 7.801609
47 H 8.187309 9.786931 9.154557 8.870356 8.826331
48 H 9.001209 10.742251 10.273612 8.854025 9.484137
49 H 8.688851 10.334792 10.049308 8.205272 8.723188
50 H 9.456713 11.157456 10.612184 9.573584 9.937078
36 37 38 39 40
36 H 0.000000
37 C 5.397759 0.000000
38 H 5.026453 2.149852 0.000000
39 H 5.838319 3.391971 2.488864 0.000000
40 H 5.561016 3.870070 3.704641 1.758223 0.000000
41 H 5.953039 1.091224 2.477175 4.198641 4.902194
42 N 6.511078 1.475644 2.643973 2.898029 3.448986
43 C 6.355282 2.444158 3.150064 2.181398 2.165110
44 H 6.226761 2.153987 4.263880 4.847135 4.621701
45 C 7.385440 2.461899 2.699296 3.084088 4.204753
46 H 6.329508 2.766317 3.930509 3.062619 2.417913
47 H 7.356023 3.370979 3.872718 2.462436 2.544230
48 H 7.752929 2.661629 3.070471 4.062300 5.199525
49 H 7.109102 2.861837 2.179023 2.574880 4.053324
50 H 8.299781 3.385697 3.685846 3.462598 4.464325
41 42 43 44 45
41 H 0.000000
42 N 2.067282 0.000000
43 C 3.354667 1.470456 0.000000
44 H 2.602224 2.520793 3.055995 0.000000
45 C 2.552913 1.461410 2.457059 3.841993 0.000000
46 H 3.729518 2.088675 1.092585 2.581663 3.346974
47 H 4.140122 2.087715 1.090743 3.863773 2.567044
48 H 2.282557 2.091841 3.386700 3.987334 1.091484
49 H 3.003602 2.173524 2.820725 4.610729 1.101076
50 H 3.533924 2.088283 2.688143 4.373645 1.091149
46 47 48 49 50
46 H 0.000000
47 H 1.749681 0.000000
48 H 4.141496 3.577730 0.000000
49 H 3.853651 2.939625 1.770072 0.000000
50 H 3.533983 2.341254 1.765274 1.768456 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.644551 -0.687490 -0.623092
2 6 0 -1.541812 -1.734823 -0.437922
3 6 0 -1.089177 -2.871511 0.249582
4 6 0 0.190175 -2.920871 0.810002
5 6 0 1.095778 -1.861857 0.611017
6 6 0 0.665176 -0.819318 -0.189707
7 6 0 1.464052 0.390072 -0.601611
8 6 0 2.325193 0.796800 0.620839
9 6 0 2.427046 -1.711112 1.320717
10 6 0 1.457622 1.320955 1.739461
11 6 0 0.405645 2.093620 1.461611
12 6 0 0.145786 2.496347 0.026703
13 6 0 0.317710 1.362569 -1.006743
14 8 0 -0.897637 0.545664 -1.161179
15 8 0 -2.810748 -1.665828 -1.007446
16 8 0 -1.045519 3.270323 -0.232097
17 6 0 -3.976977 -1.773354 -0.292773
18 6 0 -2.333811 2.964702 0.081865
19 8 0 -5.002936 -1.831133 -0.920644
20 8 0 -3.193624 3.617676 -0.461820
21 6 0 -3.913561 -1.844094 1.210142
22 6 0 -2.656006 1.933794 1.131463
23 1 0 -1.768026 -3.704334 0.375223
24 1 0 0.474522 -3.780605 1.402976
25 6 0 2.405733 0.089848 -1.794573
26 1 0 2.227179 -1.694143 2.396230
27 1 0 1.716132 1.096514 2.768763
28 1 0 -0.195973 2.538259 2.242723
29 1 0 0.928649 3.211430 -0.247085
30 1 0 0.481062 1.812395 -1.982406
31 1 0 -3.015261 -1.401509 1.629445
32 1 0 -4.802322 -1.355290 1.602245
33 1 0 -3.952686 -2.892883 1.509812
34 1 0 -2.714739 2.444775 2.095050
35 1 0 -3.638647 1.528026 0.906115
36 1 0 -1.925947 1.137496 1.210423
37 6 0 3.231407 -0.433901 0.949244
38 1 0 2.999145 1.609905 0.324124
39 1 0 2.886792 1.026496 -2.092786
40 1 0 1.824076 -0.257926 -2.651574
41 1 0 3.848408 -0.178974 1.812432
42 7 0 4.164275 -0.713738 -0.159346
43 6 0 3.459919 -0.969375 -1.424562
44 1 0 3.074207 -2.572914 1.148178
45 6 0 5.254428 0.252745 -0.274213
46 1 0 2.971994 -1.944389 -1.353719
47 1 0 4.202540 -1.051099 -2.219267
48 1 0 5.767097 0.331176 0.686181
49 1 0 4.953712 1.267951 -0.576361
50 1 0 5.973216 -0.110290 -1.010526
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999985 -0.005035 -0.000259 0.002226 Ang= -0.63 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 30279987.
NFock= 12 Conv=0.46D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000438653 0.000604945 0.000838310
2 6 -0.000784181 0.000921421 0.000569461
3 6 0.001840630 0.002632041 -0.002408723
4 6 0.002240514 -0.001702601 -0.002133615
5 6 -0.000040311 -0.001529820 -0.000565273
6 6 -0.000254142 -0.000820950 0.000283297
7 6 -0.000482333 -0.000644710 -0.000455830
8 6 -0.000313510 -0.000824998 -0.000181246
9 6 0.001492662 -0.000645142 0.000198333
10 6 0.001210726 0.000035235 0.001359330
11 6 0.002223684 0.000237739 -0.000469773
12 6 -0.001850173 -0.001446988 0.000912394
13 6 -0.001745338 0.000217047 0.001376987
14 8 -0.000788490 0.001134549 0.000528998
15 8 0.000362023 0.000724325 -0.001315849
16 8 0.000234022 0.000474551 -0.000275360
17 6 -0.000369068 0.000038994 0.003224941
18 6 0.001492734 -0.000281129 0.000506476
19 8 0.000628801 -0.000176089 -0.001346765
20 8 -0.000348789 0.000112439 -0.000326262
21 6 0.000874931 -0.000930899 -0.000781112
22 6 0.000831143 0.000277162 -0.000827949
23 1 -0.000496036 -0.000252295 0.001131653
24 1 -0.000894618 0.000530002 0.000819864
25 6 -0.001400611 0.000803455 -0.000113480
26 1 -0.000931815 -0.000406235 -0.000254234
27 1 -0.000800256 0.000530875 0.000291485
28 1 -0.000726109 -0.000321004 -0.000587709
29 1 -0.000111805 0.000295577 -0.001106337
30 1 0.001636983 -0.000326306 0.000009101
31 1 -0.000295197 0.000799253 -0.000994543
32 1 -0.000584504 -0.000690065 -0.000851401
33 1 -0.000724049 0.000425105 0.000847888
34 1 -0.001076118 0.000130938 -0.000695170
35 1 -0.000406941 -0.000995359 0.000662972
36 1 -0.000129310 0.000914694 0.001382329
37 6 0.000185366 -0.001025120 -0.000028449
38 1 0.000453808 0.000293251 -0.000593480
39 1 0.000406614 0.000401338 -0.000605402
40 1 0.000658281 -0.000819199 0.000817484
41 1 -0.000917220 0.001005029 -0.000509305
42 7 -0.000488715 -0.000783058 0.000014132
43 6 -0.000088839 -0.000011890 -0.001112312
44 1 -0.000093019 0.000687952 0.001309845
45 6 -0.000188975 -0.000631089 0.000342132
46 1 -0.000316717 -0.000365117 0.000833789
47 1 0.000886432 0.000494647 0.000403965
48 1 -0.000586876 0.000767069 -0.000201409
49 1 0.000332611 -0.000506666 -0.000399724
50 1 0.000680755 0.000647092 0.000475546
-------------------------------------------------------------------
Berny optimization.
DE= 6.04D-05 DEPred=-2.84D-04 R=-2.13D-01
Trust test=-2.13D-01 RLast= 2.70D-01 DXMaxT set to 5.64D-01
ITU= -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00186 0.00497 0.00545 0.00593 0.00751
Eigenvalues --- 0.00920 0.01009 0.01150 0.01311 0.01321
Eigenvalues --- 0.01420 0.01766 0.01894 0.02040 0.02220
Eigenvalues --- 0.02382 0.02501 0.02675 0.02723 0.02785
Eigenvalues --- 0.02811 0.02829 0.03090 0.03422 0.03603
Eigenvalues --- 0.03755 0.03937 0.04186 0.04223 0.04371
Eigenvalues --- 0.04557 0.04946 0.04977 0.05105 0.05209
Eigenvalues --- 0.05303 0.05515 0.05656 0.05682 0.05876
Eigenvalues --- 0.06598 0.06773 0.06843 0.06952 0.06954
Eigenvalues --- 0.06985 0.07624 0.07678 0.07720 0.07855
Eigenvalues --- 0.08067 0.08180 0.08602 0.08961 0.09719
Eigenvalues --- 0.09817 0.10367 0.10571 0.11179 0.12773
Eigenvalues --- 0.14176 0.15550 0.15708 0.15885 0.15976
Eigenvalues --- 0.15982 0.15995 0.16000 0.16001 0.16014
Eigenvalues --- 0.16046 0.16059 0.16109 0.16350 0.16401
Eigenvalues --- 0.16510 0.17826 0.19595 0.21841 0.22399
Eigenvalues --- 0.22742 0.23255 0.24216 0.24271 0.24463
Eigenvalues --- 0.24889 0.25001 0.25032 0.25188 0.25380
Eigenvalues --- 0.26292 0.26827 0.27247 0.27806 0.28979
Eigenvalues --- 0.29269 0.29857 0.30507 0.30582 0.30898
Eigenvalues --- 0.30985 0.31679 0.31872 0.31940 0.31968
Eigenvalues --- 0.31996 0.32030 0.32062 0.32107 0.32144
Eigenvalues --- 0.32194 0.32206 0.32218 0.32227 0.32237
Eigenvalues --- 0.32272 0.32290 0.32339 0.32640 0.32882
Eigenvalues --- 0.33255 0.33374 0.33430 0.34079 0.34774
Eigenvalues --- 0.35855 0.37734 0.37891 0.40434 0.41403
Eigenvalues --- 0.45513 0.46492 0.49012 0.50149 0.52042
Eigenvalues --- 0.53483 0.53952 0.55163 0.55626 0.56242
Eigenvalues --- 0.57702 0.60621 1.00251 1.00513
DidBck=T Rises=F RFO-DIIS coefs: 0.49490 0.41311 -0.05618 0.20244
-0.05427
R1 2.62955 -0.00223 -0.00147 -0.00072 -0.00220 2.62736
R2 2.61888 -0.00192 -0.00269 -0.00013 -0.00282 2.61607
R3 2.58710 -0.00148 -0.00292 0.00083 -0.00209 2.58502
R4 2.65209 -0.00178 -0.00337 0.00044 -0.00292 2.64917
R5 2.63162 -0.00024 -0.00130 0.00009 -0.00122 2.63040
R6 2.64106 -0.00238 -0.00325 -0.00013 -0.00338 2.63768
R7 2.04424 0.00114 0.00246 0.00011 0.00257 2.04681
R8 2.65990 -0.00211 -0.00359 0.00040 -0.00319 2.65671
R9 2.04546 0.00132 0.00233 0.00038 0.00271 2.04817
R10 2.61402 -0.00183 -0.00209 -0.00039 -0.00248 2.61154
R11 2.86509 -0.00062 -0.00144 -0.00054 -0.00198 2.86310
R12 2.84747 -0.00075 -0.00147 0.00039 -0.00108 2.84639
R13 2.92839 -0.00052 -0.00079 -0.00047 -0.00126 2.92714
R14 2.94214 -0.00081 -0.00175 0.00036 -0.00139 2.94075
R15 2.92759 0.00017 0.00035 -0.00035 0.00000 2.92758
R16 2.85263 -0.00120 -0.00348 0.00079 -0.00269 2.84994
R17 2.95408 0.00008 0.00133 -0.00044 0.00089 2.95497
R18 2.07301 0.00078 0.00153 0.00022 0.00175 2.07476
R19 2.06747 0.00095 0.00214 0.00003 0.00217 2.06964
R20 2.93745 0.00012 -0.00055 0.00068 0.00013 2.93758
R21 2.06256 0.00147 0.00226 0.00062 0.00289 2.06545
R22 2.52182 0.00062 0.00071 0.00006 0.00077 2.52260
R23 2.04986 0.00094 0.00167 0.00023 0.00189 2.05176
R24 2.85885 -0.00104 -0.00281 0.00076 -0.00204 2.85681
R25 2.04386 0.00098 0.00190 0.00011 0.00201 2.04587
R26 2.91718 0.00018 0.00044 0.00159 0.00203 2.91920
R27 2.72882 -0.00067 0.00175 -0.00223 -0.00048 2.72834
R28 2.06938 0.00070 0.00167 -0.00016 0.00150 2.07089
R29 2.78262 -0.00125 0.00032 -0.00200 -0.00168 2.78094
R30 2.05359 0.00163 0.00278 0.00051 0.00329 2.05688
R31 2.59272 0.00069 0.00344 -0.00269 0.00075 2.59347
R32 2.57147 -0.00023 -0.00061 -0.00007 -0.00068 2.57079
R33 2.27565 0.00015 -0.00082 0.00061 -0.00021 2.27544
R34 2.84577 0.00099 0.00172 0.00022 0.00194 2.84771
R35 2.28434 -0.00010 -0.00002 -0.00009 -0.00012 2.28422
R36 2.84605 0.00092 0.00166 0.00028 0.00193 2.84799
R37 2.05158 0.00118 0.00133 0.00105 0.00238 2.05396
R38 2.05500 0.00121 0.00311 -0.00043 0.00268 2.05768
R39 2.06257 0.00112 0.00154 0.00078 0.00232 2.06489
R40 2.06409 0.00126 0.00212 0.00028 0.00240 2.06649
R41 2.05365 0.00121 0.00208 0.00037 0.00244 2.05609
R42 2.04694 0.00164 0.00203 0.00087 0.00290 2.04984
R43 2.06807 0.00082 0.00146 0.00030 0.00176 2.06983
R44 2.06467 0.00132 0.00245 0.00037 0.00282 2.06749
R45 2.90930 -0.00009 -0.00037 0.00008 -0.00030 2.90901
R46 2.06212 0.00144 0.00252 0.00050 0.00302 2.06514
R47 2.78856 -0.00006 -0.00046 0.00003 -0.00042 2.78814
R48 2.77876 -0.00009 -0.00002 -0.00014 -0.00017 2.77859
R49 2.76166 0.00017 0.00017 -0.00005 0.00012 2.76178
R50 2.06469 0.00096 0.00189 0.00024 0.00213 2.06682
R51 2.06121 0.00109 0.00184 0.00041 0.00224 2.06345
R52 2.06261 0.00097 0.00169 0.00031 0.00201 2.06461
R53 2.08073 0.00065 0.00134 0.00007 0.00141 2.08214
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A2 2.22819 -0.00082 -0.00184 0.00043 -0.00140 2.22680
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A12 2.10137 -0.00015 -0.00108 0.00049 -0.00059 2.10077
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A19 1.86464 -0.00009 0.00021 0.00010 0.00031 1.86496
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A68 1.89162 -0.00022 0.00270 -0.00280 -0.00008 1.89154
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45 C 8.644442 10.355740 9.887469 8.575564 9.046578
46 H 6.729141 8.349037 7.571835 7.937216 7.775711
47 H 8.194359 9.788786 9.169020 8.847833 8.810904
48 H 9.003847 10.747497 10.267775 8.829764 9.468128
49 H 8.675280 10.324042 10.036903 8.189739 8.714989
50 H 9.459908 11.159497 10.615067 9.553317 9.924236
36 37 38 39 40
36 H 0.000000
37 C 5.366209 0.000000
38 H 5.010861 2.151714 0.000000
39 H 5.822555 3.390905 2.485779 0.000000
40 H 5.540058 3.871453 3.704991 1.760524 0.000000
41 H 5.924572 1.092823 2.480197 4.198537 4.905082
42 N 6.480171 1.475421 2.645841 2.897252 3.449352
43 C 6.325172 2.444658 3.150916 2.181652 2.165313
44 H 6.188016 2.157083 4.268658 4.848918 4.624415
45 C 7.361898 2.462390 2.701846 3.081655 4.203772
46 H 6.295287 2.768941 3.933361 3.064246 2.418269
47 H 7.328771 3.372431 3.873910 2.463024 2.544256
48 H 7.730413 2.663418 3.073174 4.060235 5.200149
49 H 7.090751 2.862054 2.180414 2.568429 4.049108
50 H 8.276751 3.387354 3.689761 3.462459 4.464205
41 42 43 44 45
41 H 0.000000
42 N 2.068854 0.000000
43 C 3.356736 1.470366 0.000000
44 H 2.605962 2.521324 3.057251 0.000000
45 C 2.555001 1.461473 2.455552 3.842764 0.000000
46 H 3.733678 2.089949 1.093712 2.583585 3.346953
47 H 4.142880 2.088820 1.091929 3.865599 2.565121
48 H 2.284944 2.093504 3.387167 3.990249 1.092546
49 H 3.006402 2.172825 2.816939 4.611852 1.101823
50 H 3.536870 2.089836 2.687782 4.374051 1.092304
46 47 48 49 50
46 H 0.000000
47 H 1.750944 0.000000
48 H 4.143893 3.577693 0.000000
49 H 3.851739 2.935038 1.772210 0.000000
50 H 3.534029 2.339474 1.766401 1.769984 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.638318 -0.693270 -0.621766
2 6 0 -1.533416 -1.739504 -0.428812
3 6 0 -1.078167 -2.868444 0.266537
4 6 0 0.199026 -2.909498 0.828096
5 6 0 1.101308 -1.851196 0.622288
6 6 0 0.669927 -0.816757 -0.186215
7 6 0 1.464997 0.391913 -0.605441
8 6 0 2.325159 0.808557 0.613512
9 6 0 2.431584 -1.695540 1.330546
10 6 0 1.457170 1.337010 1.727860
11 6 0 0.403123 2.106578 1.447305
12 6 0 0.131977 2.495206 0.011734
13 6 0 0.315609 1.357105 -1.016535
14 8 0 -0.894713 0.533976 -1.168914
15 8 0 -2.799436 -1.675666 -1.003826
16 8 0 -1.069596 3.252759 -0.246768
17 6 0 -3.970766 -1.775666 -0.295671
18 6 0 -2.350233 2.931117 0.080658
19 8 0 -4.990654 -1.853666 -0.930990
20 8 0 -3.224573 3.575811 -0.449433
21 6 0 -3.923526 -1.772747 1.210528
22 6 0 -2.646457 1.894813 1.134054
23 1 0 -1.752829 -3.705775 0.396417
24 1 0 0.486116 -3.765492 1.427734
25 6 0 2.408614 0.085730 -1.795354
26 1 0 2.228026 -1.672143 2.406414
27 1 0 1.718835 1.119119 2.758828
28 1 0 -0.197762 2.554269 2.228709
29 1 0 0.902734 3.223133 -0.265718
30 1 0 0.477303 1.802500 -1.996438
31 1 0 -3.031795 -1.303701 1.618181
32 1 0 -4.818782 -1.266902 1.568707
33 1 0 -3.961853 -2.805808 1.564488
34 1 0 -2.699706 2.403368 2.100679
35 1 0 -3.627960 1.475965 0.921821
36 1 0 -1.905986 1.105101 1.202543
37 6 0 3.233247 -0.418617 0.952028
38 1 0 2.997834 1.621989 0.311417
39 1 0 2.889732 1.021883 -2.098414
40 1 0 1.828234 -0.268779 -2.652363
41 1 0 3.850157 -0.156654 1.815196
42 7 0 4.166294 -0.705741 -0.154250
43 6 0 3.463530 -0.970105 -1.418454
44 1 0 3.079924 -2.559706 1.164722
45 6 0 5.256037 0.260319 -0.277091
46 1 0 2.976542 -1.946497 -1.342906
47 1 0 4.207492 -1.055819 -2.213113
48 1 0 5.769719 0.348075 0.683163
49 1 0 4.952661 1.272585 -0.589011
50 1 0 5.976522 -0.108260 -1.010697
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 0.002259 0.000043 -0.001355 Ang= 0.30 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29918892.
NFock= 11 Conv=0.92D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000266225 0.000266301 0.000309560
2 6 -0.000403713 0.000256943 0.000219968
3 6 0.000516863 0.000686975 -0.000845286
4 6 0.000753647 -0.000577180 -0.000701551
5 6 -0.000036584 -0.000479036 -0.000229685
6 6 -0.000041765 -0.000273590 0.000018536
7 6 -0.000218063 -0.000213727 -0.000303081
8 6 -0.000130870 -0.000358658 -0.000101558
9 6 0.000476786 -0.000227701 0.000127115
10 6 0.000428449 -0.000009659 0.000456404
11 6 0.000736098 0.000054924 0.000006422
12 6 -0.000720990 -0.000290629 -0.000023021
13 6 -0.000413797 -0.000075954 0.000678094
14 8 -0.000254559 0.000485877 0.000095373
15 8 -0.000149441 0.000226930 0.000025017
16 8 0.000058484 0.000072488 0.000091675
17 6 0.000393238 -0.000063956 -0.000366677
18 6 0.000468260 -0.000210778 0.000079782
19 8 0.000116881 -0.000112146 -0.000042194
20 8 -0.000128971 0.000068865 -0.000045999
21 6 0.000144999 -0.000448277 0.000313813
22 6 0.000276816 -0.000046388 -0.000225994
23 1 -0.000174149 -0.000089761 0.000388667
24 1 -0.000268032 0.000145087 0.000235453
25 6 -0.000373132 0.000246861 0.000004120
26 1 -0.000286387 -0.000113586 -0.000070506
27 1 -0.000221434 0.000195839 0.000070029
28 1 -0.000187051 -0.000038487 -0.000206527
29 1 -0.000024216 0.000193453 -0.000313500
30 1 0.000479766 -0.000050560 -0.000091343
31 1 0.000044577 0.000344023 -0.000278712
32 1 -0.000110464 -0.000193869 -0.000153448
33 1 -0.000313653 0.000440058 0.000173229
34 1 -0.000348683 0.000087509 -0.000160159
35 1 -0.000115369 -0.000269119 0.000167383
36 1 0.000038712 0.000262494 0.000427839
37 6 -0.000040758 -0.000314606 -0.000054364
38 1 0.000107715 0.000066822 -0.000159918
39 1 0.000109608 0.000107238 -0.000162775
40 1 0.000206628 -0.000215927 0.000258142
41 1 -0.000275919 0.000282080 -0.000144904
42 7 -0.000175519 -0.000179728 0.000076103
43 6 0.000060009 -0.000044422 -0.000312831
44 1 -0.000028635 0.000222116 0.000361733
45 6 -0.000023975 -0.000134916 0.000088935
46 1 -0.000084102 -0.000103515 0.000236087
47 1 0.000250603 0.000142021 0.000121822
48 1 -0.000159031 0.000221398 -0.000060523
49 1 0.000117795 -0.000136224 -0.000108168
50 1 0.000189549 0.000196097 0.000131422
-------------------------------------------------------------------
Berny optimization.
DE= -2.62D-04 DEPred=-2.06D-04 R= 1.27D+00
Trust test= 1.27D+00 RLast= 8.55D-02 DXMaxT set to 5.64D-01
ITU= 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00150 0.00455 0.00537 0.00589 0.00750
Eigenvalues --- 0.00920 0.01009 0.01153 0.01308 0.01322
Eigenvalues --- 0.01415 0.01766 0.01893 0.02036 0.02219
Eigenvalues --- 0.02383 0.02501 0.02689 0.02723 0.02782
Eigenvalues --- 0.02811 0.02829 0.03083 0.03419 0.03562
Eigenvalues --- 0.03908 0.04156 0.04215 0.04294 0.04377
Eigenvalues --- 0.04689 0.04909 0.04958 0.05012 0.05105
Eigenvalues --- 0.05311 0.05502 0.05657 0.05673 0.05873
Eigenvalues --- 0.06594 0.06762 0.06846 0.06940 0.06962
Eigenvalues --- 0.06989 0.07579 0.07668 0.07709 0.07838
Eigenvalues --- 0.08072 0.08133 0.08598 0.08935 0.09689
Eigenvalues --- 0.09814 0.10191 0.10517 0.11167 0.12691
Eigenvalues --- 0.14194 0.15543 0.15726 0.15855 0.15964
Eigenvalues --- 0.15982 0.15989 0.16000 0.16000 0.16012
Eigenvalues --- 0.16046 0.16060 0.16070 0.16356 0.16401
Eigenvalues --- 0.16500 0.17827 0.19625 0.21583 0.22347
Eigenvalues --- 0.22592 0.23212 0.24208 0.24277 0.24457
Eigenvalues --- 0.24895 0.24991 0.25029 0.25083 0.25332
Eigenvalues --- 0.26236 0.26810 0.27261 0.27800 0.29191
Eigenvalues --- 0.29251 0.30049 0.30497 0.30650 0.30804
Eigenvalues --- 0.31068 0.31745 0.31872 0.31941 0.31967
Eigenvalues --- 0.31999 0.32031 0.32065 0.32109 0.32136
Eigenvalues --- 0.32157 0.32201 0.32219 0.32228 0.32235
Eigenvalues --- 0.32269 0.32274 0.32339 0.32675 0.32884
Eigenvalues --- 0.33263 0.33378 0.33467 0.33975 0.34769
Eigenvalues --- 0.35843 0.36333 0.37894 0.38300 0.41459
Eigenvalues --- 0.45522 0.46178 0.48618 0.49997 0.51966
Eigenvalues --- 0.52892 0.53548 0.55062 0.55605 0.56098
Eigenvalues --- 0.57461 0.58115 1.00243 1.00470
DidBck=F Rises=F RFO-DIIS coefs: 2.00542 -0.62158 -0.30977 0.09438
-0.16845
R1 2.62736 -0.00065 -0.00108 -0.00031 -0.00140 2.62596
R2 2.61607 -0.00066 -0.00057 -0.00058 -0.00115 2.61492
R3 2.58502 -0.00042 -0.00009 -0.00016 -0.00024 2.58478
R4 2.64917 -0.00068 -0.00037 -0.00078 -0.00115 2.64802
R5 2.63040 -0.00017 0.00008 -0.00011 -0.00003 2.63037
R6 2.63768 -0.00078 -0.00095 -0.00069 -0.00164 2.63604
R7 2.04681 0.00039 0.00066 0.00055 0.00121 2.04802
R8 2.65671 -0.00065 -0.00037 -0.00023 -0.00060 2.65611
R9 2.04817 0.00039 0.00085 0.00029 0.00114 2.04931
R10 2.61154 -0.00061 -0.00085 -0.00054 -0.00139 2.61015
R11 2.86310 -0.00021 -0.00084 -0.00030 -0.00114 2.86196
R12 2.84639 -0.00025 -0.00007 -0.00006 -0.00014 2.84625
R13 2.92714 -0.00022 -0.00044 -0.00053 -0.00098 2.92616
R14 2.94075 -0.00034 -0.00005 -0.00037 -0.00043 2.94032
R15 2.92758 0.00015 -0.00029 0.00060 0.00031 2.92789
R16 2.84994 -0.00047 -0.00004 -0.00072 -0.00076 2.84919
R17 2.95497 0.00006 -0.00011 0.00021 0.00010 2.95508
R18 2.07476 0.00020 0.00055 -0.00002 0.00053 2.07529
R19 2.06964 0.00029 0.00050 0.00031 0.00081 2.07045
R20 2.93758 0.00004 0.00048 0.00004 0.00053 2.93811
R21 2.06545 0.00042 0.00105 0.00031 0.00136 2.06681
R22 2.52260 0.00015 0.00024 -0.00004 0.00020 2.52280
R23 2.05176 0.00028 0.00056 0.00025 0.00081 2.05257
R24 2.85681 -0.00040 0.00011 -0.00060 -0.00049 2.85633
R25 2.04587 0.00027 0.00050 0.00028 0.00078 2.04665
R26 2.91920 0.00005 0.00116 0.00106 0.00222 2.92142
R27 2.72834 -0.00010 -0.00165 -0.00007 -0.00172 2.72662
R28 2.07089 0.00027 0.00020 0.00059 0.00079 2.07168
R29 2.78094 -0.00049 -0.00157 -0.00119 -0.00276 2.77818
R30 2.05688 0.00049 0.00106 0.00051 0.00157 2.05845
R31 2.59347 -0.00013 -0.00177 -0.00160 -0.00338 2.59010
R32 2.57079 0.00003 -0.00009 0.00051 0.00042 2.57121
R33 2.27544 0.00013 0.00042 0.00037 0.00079 2.27623
R34 2.84771 0.00024 0.00045 -0.00010 0.00035 2.84806
R35 2.28422 -0.00009 -0.00014 -0.00021 -0.00035 2.28387
R36 2.84799 0.00023 0.00065 0.00008 0.00073 2.84872
R37 2.05396 0.00043 0.00129 0.00100 0.00229 2.05625
R38 2.05768 0.00027 0.00018 -0.00028 -0.00010 2.05758
R39 2.06489 0.00034 0.00111 0.00023 0.00134 2.06623
R40 2.06649 0.00037 0.00076 0.00027 0.00103 2.06752
R41 2.05609 0.00032 0.00078 0.00014 0.00093 2.05702
R42 2.04984 0.00048 0.00122 0.00000 0.00122 2.05106
R43 2.06983 0.00022 0.00060 0.00011 0.00071 2.07054
R44 2.06749 0.00039 0.00088 0.00032 0.00120 2.06869
R45 2.90901 -0.00002 -0.00002 -0.00009 -0.00011 2.90890
R46 2.06514 0.00042 0.00100 0.00033 0.00133 2.06646
R47 2.78814 0.00010 -0.00012 0.00067 0.00055 2.78869
R48 2.77859 0.00004 -0.00015 0.00024 0.00009 2.77868
R49 2.76178 0.00013 -0.00005 0.00042 0.00037 2.76215
R50 2.06682 0.00027 0.00064 0.00019 0.00083 2.06764
R51 2.06345 0.00031 0.00075 0.00026 0.00101 2.06446
R52 2.06461 0.00027 0.00065 0.00019 0.00085 2.06546
R53 2.08214 0.00019 0.00038 0.00012 0.00050 2.08264
R54 2.06416 0.00030 0.00074 0.00022 0.00096 2.06512
A1 2.09164 0.00023 0.00021 0.00081 0.00101 2.09265
A2 2.22680 -0.00023 0.00003 -0.00014 -0.00011 2.22669
A3 1.96384 0.00000 -0.00024 -0.00073 -0.00098 1.96286
A4 2.05529 -0.00013 -0.00011 0.00004 -0.00007 2.05523
A5 2.08715 -0.00029 -0.00081 0.00086 0.00005 2.08720
A6 2.13791 0.00043 0.00075 -0.00064 0.00010 2.13801
A7 2.11810 -0.00002 0.00007 -0.00058 -0.00050 2.11760
A8 2.07117 0.00017 0.00014 0.00069 0.00083 2.07200
A9 2.09321 -0.00014 -0.00017 -0.00008 -0.00026 2.09296
A10 2.10160 0.00015 -0.00011 0.00072 0.00060 2.10220
A11 2.08081 -0.00007 -0.00006 -0.00040 -0.00046 2.08035
A12 2.10077 -0.00007 0.00018 -0.00032 -0.00014 2.10063
A13 2.03619 -0.00005 0.00004 0.00003 0.00006 2.03626
A14 2.18024 -0.00014 -0.00027 -0.00034 -0.00061 2.17964
A15 2.06083 0.00019 0.00035 0.00040 0.00074 2.06158
A16 2.14817 -0.00016 -0.00001 -0.00064 -0.00065 2.14752
A17 1.91737 0.00009 -0.00001 0.00040 0.00039 1.91776
A18 2.21269 0.00007 0.00009 0.00016 0.00025 2.21293
A19 1.86496 -0.00006 0.00020 -0.00087 -0.00067 1.86429
A20 1.75316 -0.00012 -0.00039 -0.00045 -0.00084 1.75232
A21 1.95702 0.00008 -0.00010 0.00013 0.00003 1.95705
A22 2.03891 0.00005 0.00023 0.00016 0.00037 2.03929
A23 1.89585 -0.00002 -0.00016 0.00056 0.00040 1.89624
A24 1.94933 0.00006 0.00021 0.00033 0.00054 1.94987
A25 1.93490 -0.00004 -0.00034 -0.00031 -0.00066 1.93425
A26 1.85642 0.00003 -0.00003 0.00017 0.00014 1.85656
A27 1.89968 0.00000 0.00026 0.00032 0.00057 1.90025
A28 2.03674 -0.00013 -0.00083 -0.00084 -0.00167 2.03507
A29 1.87164 0.00009 0.00027 0.00002 0.00028 1.87192
A30 1.86001 0.00007 0.00078 0.00076 0.00154 1.86156
A31 1.87362 -0.00010 -0.00048 -0.00040 -0.00087 1.87275
A32 2.00795 -0.00012 -0.00014 -0.00013 -0.00028 2.00767
A33 1.94838 0.00008 -0.00036 0.00049 0.00013 1.94850
A34 1.89389 0.00005 0.00045 0.00000 0.00044 1.89433
A35 1.85061 -0.00002 0.00001 -0.00014 -0.00013 1.85048
A36 1.88243 0.00011 0.00056 0.00016 0.00072 1.88315
A37 2.09574 0.00006 0.00024 0.00028 0.00050 2.09624
A38 2.08586 -0.00014 -0.00059 -0.00057 -0.00115 2.08471
A39 2.10082 0.00009 0.00039 0.00027 0.00066 2.10148
A40 2.08220 0.00003 0.00020 0.00011 0.00028 2.08248
A41 2.12346 -0.00003 -0.00010 -0.00025 -0.00035 2.12310
A42 2.07093 0.00001 0.00043 -0.00006 0.00037 2.07130
A43 2.00576 -0.00013 0.00031 -0.00024 0.00002 2.00578
A44 2.04224 0.00028 0.00057 0.00040 0.00098 2.04322
A45 1.85984 -0.00021 -0.00122 -0.00108 -0.00230 1.85753
A46 1.94585 -0.00025 0.00062 0.00011 0.00075 1.94659
A47 1.81033 0.00030 0.00055 -0.00056 0.00001 1.81033
A48 1.76347 0.00006 -0.00120 0.00136 0.00014 1.76361
A49 1.94863 0.00008 0.00010 -0.00010 -0.00003 1.94860
A50 1.86282 -0.00001 -0.00003 -0.00028 -0.00031 1.86251
A51 1.96265 0.00001 0.00032 0.00032 0.00064 1.96329
A52 1.96410 -0.00026 0.00090 -0.00092 0.00000 1.96410
A53 1.89172 0.00008 -0.00014 -0.00072 -0.00086 1.89086
A54 1.83158 0.00009 -0.00119 0.00181 0.00062 1.83221
A55 1.88204 0.00005 0.00017 0.00041 0.00057 1.88261
A56 2.16491 -0.00012 0.00221 -0.00442 -0.00221 2.16270
A57 2.23483 -0.00056 -0.00193 0.00148 -0.00045 2.23438
A58 2.04359 0.00012 -0.00084 0.00280 0.00180 2.04538
A59 2.08156 -0.00038 0.00086 -0.00502 -0.00433 2.07723
A60 2.15801 0.00026 0.00047 0.00224 0.00255 2.16056
A61 2.03675 0.00019 0.00037 -0.00010 0.00025 2.03700
A62 2.11278 -0.00030 -0.00164 0.00022 -0.00143 2.11135
A63 2.13069 0.00011 0.00085 -0.00002 0.00082 2.13151
A64 1.98387 -0.00023 -0.00190 -0.00417 -0.00608 1.97779
A65 1.87959 0.00003 0.00074 0.00233 0.00306 1.88265
A66 1.89742 0.00042 0.00179 0.00252 0.00429 1.90171
A67 1.92911 -0.00001 0.00037 0.00073 0.00110 1.93020
A68 1.89154 -0.00021 -0.00226 -0.00374 -0.00603 1.88552
A69 1.87949 0.00002 0.00154 0.00278 0.00429 1.88377
A70 1.88350 0.00022 0.00055 0.00147 0.00201 1.88551
A71 1.88144 0.00012 0.00088 0.00037 0.00124 1.88268
A72 1.99387 -0.00015 -0.00052 -0.00125 -0.00177 1.99210
A73 1.88338 -0.00008 -0.00004 0.00016 0.00012 1.88351
A74 1.89231 -0.00002 -0.00058 -0.00047 -0.00106 1.89125
A75 1.92607 -0.00008 -0.00024 -0.00017 -0.00041 1.92566
A76 1.88719 -0.00002 0.00009 -0.00007 0.00002 1.88722
A77 1.92046 0.00005 -0.00021 0.00046 0.00025 1.92071
A78 1.94433 0.00002 -0.00001 0.00043 0.00041 1.94474
A79 1.86839 0.00002 0.00021 -0.00017 0.00003 1.86842
A80 1.93152 0.00004 -0.00028 -0.00014 -0.00042 1.93110
A81 1.91036 -0.00011 0.00020 -0.00051 -0.00031 1.91004
A82 1.98000 -0.00011 0.00060 -0.00049 0.00011 1.98012
A83 1.88672 0.00007 0.00057 0.00030 0.00087 1.88759
A84 1.93655 0.00001 -0.00034 0.00087 0.00052 1.93707
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17 C 4.727451 5.840969 6.842591 6.598665 6.542303
18 C 4.815360 4.632370 5.162239 6.767408 4.445420
19 O 5.792667 6.823924 7.912395 7.756868 7.632057
20 O 5.873283 5.670292 6.292115 7.932311 5.628425
21 C 4.867788 6.048489 6.744682 6.334123 6.181742
22 C 4.473160 4.706089 5.114089 6.216509 4.184407
23 H 3.815521 5.305955 6.085520 4.733871 6.116316
24 H 3.366173 4.730002 4.994765 2.840984 5.194958
25 C 2.535226 1.549374 2.516435 3.596761 3.857587
26 H 3.144347 3.732012 3.064705 1.095635 3.179592
27 H 3.671917 3.449574 2.250135 3.230969 1.086174
28 H 4.232082 3.933419 3.467462 5.074384 2.114799
29 H 4.045930 2.907541 2.937049 5.392031 2.798778
30 H 3.191436 2.214514 3.348144 5.208936 3.878601
31 H 4.133458 5.257430 5.802550 5.496163 5.146355
32 H 5.790068 6.862742 7.503711 7.270613 6.792066
33 H 5.234126 6.558656 7.198758 6.384499 6.699477
34 H 5.167543 5.339519 5.458428 6.588214 4.288620
35 H 5.000525 5.434402 6.006326 6.856985 5.157462
36 H 3.485790 3.884458 4.285552 5.160692 3.422994
37 C 2.832280 2.491624 1.563760 1.554779 2.613433
38 H 3.407747 2.168884 1.098196 3.517865 2.112216
39 H 3.459429 2.158141 2.778625 4.398334 4.098964
40 H 2.780013 2.182165 3.475301 4.272862 4.679839
41 H 3.815021 3.442998 2.169455 2.148791 2.821918
42 N 3.498135 2.950577 2.505194 2.487834 3.879638
43 C 3.057463 2.551962 2.931349 3.023385 4.386639
44 H 3.265308 3.800780 3.496296 1.093709 4.257328
45 C 4.711929 3.807839 3.113642 3.793254 4.430685
46 H 2.817229 2.881005 3.441957 2.738409 4.743883
47 H 4.084960 3.494216 3.875709 4.014169 5.369194
48 H 5.302687 4.493012 3.475985 3.968231 4.546729
49 H 4.782109 3.597080 2.929801 4.342980 4.199616
50 H 5.418292 4.559521 4.103173 4.534732 5.481584
11 12 13 14 15
11 C 0.000000
12 C 1.511503 0.000000
13 C 2.577590 1.545951 0.000000
14 O 3.318219 2.508659 1.470151 0.000000
15 O 5.519886 5.190147 4.345134 2.920871 0.000000
16 O 2.520181 1.442864 2.471668 2.876833 5.268044
17 C 6.060459 5.887584 5.328917 3.919734 1.370619
18 C 3.184585 2.520237 3.283218 3.068331 4.737443
19 O 7.052748 6.735361 6.170293 4.719231 2.199630
20 O 4.350296 3.555514 4.216773 3.899522 5.285010
21 C 5.752995 5.947681 5.676711 4.455195 2.480727
22 C 3.074953 3.054119 3.696236 3.193187 4.139909
23 H 6.278843 6.485945 5.647307 4.599947 2.679575
24 H 5.864531 6.422983 5.676551 5.207706 4.589677
25 C 4.316244 3.778447 2.570170 3.388762 5.556259
26 H 4.304831 5.244859 4.956824 5.236936 6.073429
27 H 2.104717 3.458765 4.034702 4.754190 6.501113
28 H 1.083040 2.242481 3.498321 4.015861 5.913153
29 H 2.103279 1.096284 2.096662 3.358168 6.178819
30 H 3.458411 2.153175 1.089286 2.043438 4.882776
31 H 4.754308 5.104278 4.957630 3.910459 2.665868
32 H 6.211956 6.408981 6.329195 5.130464 3.312426
33 H 6.452822 6.766775 6.405904 5.212746 2.994076
34 H 3.167472 3.504968 4.446927 4.164919 5.099417
35 H 4.120466 4.005725 4.404382 3.578966 3.774453
36 H 2.543481 2.741716 3.142401 2.624445 3.620642
37 C 3.824197 4.358447 3.941911 4.736555 6.463831
38 H 2.873606 3.011838 3.004236 4.303063 6.795774
39 H 4.467477 3.777161 2.813685 3.925159 6.392791
40 H 4.948971 4.199848 2.758743 3.199087 5.113272
41 H 4.140005 4.911560 4.776051 5.647763 7.378679
42 N 4.963968 5.154843 4.452888 5.306351 7.084440
43 C 5.201094 5.017874 3.935668 4.614169 6.318179
44 H 5.385851 5.963713 5.265573 5.548356 6.326757
45 C 5.474183 5.601984 5.115264 6.219369 8.317131
46 H 5.552377 5.447074 4.254553 4.597697 5.794449
47 H 6.156075 5.849583 4.734090 5.442267 7.140591
48 H 5.699687 6.071861 5.800652 6.917431 8.964660
49 H 5.059721 5.015404 4.658096 5.920186 8.303768
50 H 6.486110 6.486121 5.850642 6.902727 8.917531
16 17 18 19 20
16 O 0.000000
17 C 5.755764 0.000000
18 C 1.360624 4.932903 0.000000
19 O 6.412400 1.204531 5.482240 0.000000
20 O 2.188671 5.348784 1.208574 5.651943 0.000000
21 C 5.895050 1.507126 5.016809 2.396169 5.579095
22 C 2.496962 4.089045 1.507477 4.799254 2.381357
23 H 7.013402 3.043380 6.657995 3.987777 7.466540
24 H 7.374135 5.185462 7.386153 6.278010 8.429309
25 C 4.954641 6.800664 5.852475 7.688908 6.763078
26 H 6.494237 6.754210 6.896680 7.948432 8.089611
27 H 4.622417 7.043231 5.200067 8.176565 6.386571
28 H 2.716606 6.224647 3.068253 7.179556 4.170694
29 H 1.972283 6.940904 3.284414 7.758784 4.146207
30 H 2.750167 5.932417 3.684370 6.635484 4.387335
31 H 5.188302 2.180318 4.433661 3.248408 5.182537
32 H 6.144209 2.112804 5.086245 2.560260 5.479657
33 H 6.856222 2.130204 6.051387 2.904170 6.660657
34 H 2.974475 4.915085 2.119098 5.626987 2.863827
35 H 3.330700 3.430954 2.112923 3.968986 2.539765
36 H 2.724508 3.773677 2.188321 4.695212 3.249551
37 C 5.781451 7.421703 6.568317 8.545440 7.721248
38 H 4.417458 7.750838 5.511083 8.772388 6.566343
39 H 4.911816 7.609790 5.989271 8.455395 6.831669
40 H 5.158439 6.431130 5.928301 7.205934 6.721042
41 H 6.331344 8.244610 7.141365 9.396472 8.314190
42 N 6.565806 8.198928 7.466005 9.255874 8.547241
43 C 6.306835 7.556316 7.158722 8.514282 8.145107
44 H 7.278192 7.240980 7.794851 8.371691 8.941877
45 C 7.001222 9.435991 8.071794 10.472794 9.110176
46 H 6.679149 7.028432 7.358340 7.986192 8.350505
47 H 7.094008 8.428169 8.009824 9.325082 8.934709
48 H 7.489495 10.002800 8.543109 11.088861 9.623813
49 H 6.353642 9.416742 7.522891 10.411921 8.500806
50 H 7.850095 10.103388 8.935217 11.101826 9.932354
21 22 23 24 25
21 C 0.000000
22 C 3.803755 0.000000
23 H 3.040498 5.698293 0.000000
24 H 4.845594 6.460172 2.464860 0.000000
25 C 7.223803 6.111628 6.043354 5.378202 0.000000
26 H 6.243587 6.170654 4.898144 2.889142 4.558721
27 H 6.472098 4.724372 6.385413 5.199242 4.719295
28 H 5.729081 2.766915 6.692538 6.395278 5.393936
29 H 7.041903 4.039108 7.445167 7.198600 3.806103
30 H 6.475582 4.420714 6.409318 6.538210 2.593820
31 H 1.088121 3.123815 3.072819 4.365095 6.545729
32 H 1.088823 3.845962 4.096367 5.867314 8.098733
33 H 1.093400 4.799169 2.601141 4.466204 7.666420
34 H 4.355117 1.094082 6.381157 6.943370 6.812282
35 H 3.206059 1.088528 5.527418 6.679031 6.772280
36 H 3.428775 1.085373 4.849572 5.411459 5.342569
37 C 7.256008 6.317915 5.997118 4.355142 2.912141
38 H 7.715921 5.709851 7.137811 6.047434 2.675256
39 H 8.041322 6.468582 7.082434 6.414138 1.095684
40 H 7.068557 6.242071 5.828584 5.540440 1.094701
41 H 7.927733 6.845936 6.780698 4.946775 3.896040
42 N 8.246625 7.401688 6.659652 5.041218 2.531292
43 C 7.860712 7.209565 6.165887 4.979595 1.539323
44 H 7.032820 7.248481 5.024688 2.872650 4.023432
45 C 9.487974 8.192220 8.082340 6.471097 3.231080
46 H 7.345680 7.238409 5.340041 4.147884 2.158278
47 H 8.833165 8.173943 7.028861 5.871502 2.171796
48 H 9.903299 8.568503 8.550986 6.738558 4.183517
49 H 9.519406 7.819485 8.410077 7.029210 3.052923
50 H 10.255777 9.109530 8.643139 7.034282 3.660313
26 27 28 29 30
26 H 0.000000
27 H 2.855903 0.000000
28 H 4.874902 2.453174 0.000000
29 H 5.733365 3.773341 2.806597 0.000000
30 H 5.878561 4.961838 4.345699 2.279934 0.000000
31 H 5.344547 5.398077 4.722195 6.194311 5.855488
32 H 7.108831 7.051547 6.018818 7.499963 7.098313
33 H 6.236753 6.879602 6.461941 7.851430 7.236693
34 H 6.380161 4.630186 2.494276 4.374159 5.207985
35 H 6.819667 5.671617 3.830516 5.004028 5.056579
36 H 5.126476 3.959833 2.485920 3.816228 4.041698
37 C 2.168149 2.811263 4.714517 4.492143 4.606902
38 H 3.981787 2.807065 3.842072 2.699281 3.420721
39 H 5.291458 4.997871 5.535982 3.492947 2.539161
40 H 5.265870 5.586314 5.992961 4.334760 2.561519
41 H 2.297473 2.654624 4.888730 4.944612 5.454548
42 N 3.353243 4.217671 5.946048 5.111897 4.827202
43 C 4.079820 4.983667 6.255729 5.051078 4.117598
44 H 1.748774 4.231039 6.164518 6.342682 5.982798
45 C 4.484664 4.741300 6.429010 5.270987 5.307889
46 H 3.831869 5.269366 6.562991 5.676610 4.555307
47 H 5.063004 5.969337 7.224855 5.752892 4.706984
48 H 4.427727 4.616545 6.548601 5.733490 6.106374
49 H 5.010092 4.662991 6.016475 4.513543 4.719850
50 H 5.307528 5.819129 7.468604 6.123644 5.907929
31 32 33 34 35
31 H 0.000000
32 H 1.789681 0.000000
33 H 1.765250 1.764699 0.000000
34 H 3.611100 4.248539 5.277671 0.000000
35 H 2.806345 3.050696 4.269282 1.764842 0.000000
36 H 2.563217 3.756373 4.310550 1.767249 1.784364
37 C 6.347073 8.123461 7.492210 6.647732 7.124969
38 H 6.776326 8.430424 8.228708 6.005247 6.663033
39 H 7.330345 8.850736 8.565289 7.112536 7.207604
40 H 6.532663 7.953505 7.516430 7.070912 6.759258
41 H 6.961838 8.743496 8.135755 7.017640 7.713728
42 N 7.428521 9.172923 8.463366 7.846722 8.172472
43 C 7.172646 8.820959 8.114549 7.838033 7.865169
44 H 6.282325 8.018556 6.956316 7.651263 7.836775
45 C 8.624329 10.362610 9.779308 8.559053 9.055984
46 H 6.740622 8.360958 7.482408 7.914767 7.781080
47 H 8.191192 9.801970 9.078599 8.829454 8.818755
48 H 8.983383 10.751126 10.155490 8.811505 9.476166
49 H 8.641693 10.331781 9.928274 8.177449 8.726023
50 H 9.446865 11.169015 10.512133 9.538165 9.935036
36 37 38 39 40
36 H 0.000000
37 C 5.366696 0.000000
38 H 5.015796 2.153142 0.000000
39 H 5.817944 3.390520 2.487811 0.000000
40 H 5.525766 3.871830 3.707381 1.761358 0.000000
41 H 5.930375 1.093525 2.482423 4.199372 4.906493
42 N 6.477399 1.475711 2.649181 2.896745 3.449562
43 C 6.316282 2.445005 3.154389 2.181582 2.165506
44 H 6.181881 2.158391 4.270933 4.846570 4.621385
45 C 7.364239 2.463434 2.706204 3.080526 4.203505
46 H 6.282134 2.769567 3.936666 3.064674 2.418509
47 H 7.320025 3.373401 3.878483 2.463588 2.544686
48 H 7.734833 2.664014 3.074376 4.058274 5.199965
49 H 7.096097 2.864281 2.186409 2.564631 4.046358
50 H 8.278152 3.388635 3.696035 3.464494 4.466270
41 42 43 44 45
41 H 0.000000
42 N 2.069979 0.000000
43 C 3.357934 1.470414 0.000000
44 H 2.608323 2.519872 3.053923 0.000000
45 C 2.557513 1.461668 2.455115 3.842497 0.000000
46 H 3.734820 2.090411 1.094150 2.579202 3.347093
47 H 4.144730 2.089451 1.092464 3.862176 2.564749
48 H 2.286487 2.094348 3.387619 3.992584 1.092994
49 H 3.011449 2.172789 2.814597 4.612255 1.102088
50 H 3.538756 2.090638 2.688923 4.372111 1.092813
46 47 48 49 50
46 H 0.000000
47 H 1.751431 0.000000
48 H 4.145317 3.578637 0.000000
49 H 3.850299 2.931958 1.773045 0.000000
50 H 3.534958 2.340581 1.766881 1.770508 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.630367 -0.703130 -0.627679
2 6 0 -1.518296 -1.754459 -0.434615
3 6 0 -1.055916 -2.879872 0.260521
4 6 0 0.220676 -2.911734 0.821887
5 6 0 1.115225 -1.846955 0.617920
6 6 0 0.677417 -0.815487 -0.189665
7 6 0 1.462963 0.400600 -0.605115
8 6 0 2.316728 0.821198 0.616317
9 6 0 2.444147 -1.684434 1.325890
10 6 0 1.441086 1.335257 1.730870
11 6 0 0.380032 2.096025 1.452234
12 6 0 0.106326 2.487823 0.018282
13 6 0 0.305481 1.355922 -1.015693
14 8 0 -0.894447 0.521781 -1.176080
15 8 0 -2.785261 -1.698164 -1.008290
16 8 0 -1.101454 3.233964 -0.239395
17 6 0 -3.952372 -1.765859 -0.292841
18 6 0 -2.380065 2.894931 0.079210
19 8 0 -4.979282 -1.827553 -0.919376
20 8 0 -3.259246 3.535574 -0.447351
21 6 0 -3.888592 -1.753457 1.212884
22 6 0 -2.667365 1.847852 1.124950
23 1 0 -1.724097 -3.723426 0.388982
24 1 0 0.513979 -3.766891 1.420808
25 6 0 2.411277 0.104744 -1.794118
26 1 0 2.240075 -1.668191 2.402229
27 1 0 1.703320 1.113731 2.761372
28 1 0 -0.227355 2.532834 2.235341
29 1 0 0.870763 3.225325 -0.252948
30 1 0 0.466087 1.809006 -1.993172
31 1 0 -3.025201 -1.218351 1.603042
32 1 0 -4.812345 -1.311404 1.582754
33 1 0 -3.840014 -2.784045 1.574897
34 1 0 -2.710772 2.344720 2.098734
35 1 0 -3.651028 1.430159 0.917985
36 1 0 -1.925389 1.057425 1.177205
37 6 0 3.235110 -0.398785 0.953303
38 1 0 2.981606 1.643119 0.318965
39 1 0 2.885700 1.045716 -2.094148
40 1 0 1.835233 -0.252691 -2.653644
41 1 0 3.848363 -0.134580 1.819279
42 7 0 4.172564 -0.675887 -0.152191
43 6 0 3.474247 -0.943280 -1.418276
44 1 0 3.099492 -2.543375 1.155768
45 6 0 5.254868 0.299140 -0.272252
46 1 0 2.994931 -1.924183 -1.345822
47 1 0 4.220495 -1.021560 -2.212293
48 1 0 5.765340 0.392063 0.689735
49 1 0 4.943500 1.308613 -0.586275
50 1 0 5.981229 -0.063849 -1.003606
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999995 -0.000714 0.000050 -0.003162 Ang= -0.37 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29729712.
NFock= 11 Conv=0.55D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000034610 0.000227934 -0.000090001
2 6 -0.000369408 0.000133483 0.000060163
3 6 0.000205182 0.000048363 -0.000142422
4 6 0.000121122 -0.000048364 -0.000119138
5 6 -0.000121839 -0.000189776 0.000054686
6 6 0.000164954 0.000072845 0.000042678
7 6 -0.000006097 -0.000204584 -0.000053729
8 6 -0.000175312 -0.000161719 -0.000115669
9 6 0.000030783 0.000034506 0.000099047
10 6 0.000093944 0.000071164 0.000122348
11 6 0.000169516 -0.000195985 0.000132199
12 6 -0.000244341 0.000490394 0.000148511
13 6 0.000124836 0.000224647 -0.000027309
14 8 -0.000228834 -0.000192138 0.000091948
15 8 0.000647002 0.000298489 0.000331622
16 8 0.000088236 -0.000332251 0.000127454
17 6 -0.000407515 -0.001075328 -0.000545029
18 6 -0.000124318 0.000037044 -0.000394479
19 8 -0.000007051 0.000467846 0.000069342
20 8 0.000013818 -0.000046947 0.000150744
21 6 -0.000280547 -0.000221479 0.000576765
22 6 0.000090522 0.000028467 -0.000159382
23 1 0.000048874 0.000116584 -0.000008342
24 1 0.000003717 0.000032730 -0.000024696
25 6 0.000045447 0.000060729 -0.000005292
26 1 -0.000035397 -0.000016478 -0.000000084
27 1 0.000015653 0.000016553 -0.000032408
28 1 0.000019521 0.000039575 -0.000044320
29 1 0.000014993 -0.000019502 -0.000127373
30 1 -0.000043482 -0.000007909 0.000022042
31 1 0.000008674 -0.000105436 0.000139907
32 1 0.000030973 0.000054972 -0.000017347
33 1 -0.000041173 0.000179242 -0.000208725
34 1 0.000020834 -0.000001407 0.000018047
35 1 0.000036505 0.000028421 -0.000067163
36 1 0.000146342 0.000100348 -0.000033672
37 6 -0.000052071 0.000104315 0.000128767
38 1 0.000019514 0.000078390 0.000025686
39 1 -0.000021702 -0.000018996 -0.000007446
40 1 -0.000005726 0.000033304 0.000021842
41 1 0.000063495 -0.000029918 -0.000027085
42 7 -0.000097565 0.000009154 -0.000037965
43 6 0.000034151 -0.000056936 -0.000007472
44 1 -0.000013849 -0.000010871 -0.000066080
45 6 -0.000014328 0.000016295 0.000011696
46 1 0.000007938 0.000005176 0.000026908
47 1 -0.000017026 -0.000030899 -0.000038461
48 1 0.000018386 -0.000010311 0.000013480
49 1 0.000011504 -0.000029343 -0.000010054
50 1 -0.000023465 -0.000004390 -0.000004735
-------------------------------------------------------------------
Berny optimization.
DE= -5.27D-05 DEPred=-5.64D-05 R= 9.35D-01
ITU= 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00110 0.00433 0.00533 0.00589 0.00749
Eigenvalues --- 0.00921 0.01009 0.01165 0.01312 0.01322
Eigenvalues --- 0.01417 0.01766 0.01897 0.02034 0.02219
Eigenvalues --- 0.02383 0.02502 0.02711 0.02722 0.02775
Eigenvalues --- 0.02810 0.02829 0.03089 0.03431 0.03646
Eigenvalues --- 0.03910 0.04179 0.04214 0.04362 0.04509
Eigenvalues --- 0.04629 0.04954 0.05064 0.05182 0.05310
Eigenvalues --- 0.05392 0.05547 0.05654 0.05690 0.05877
Eigenvalues --- 0.06593 0.06762 0.06864 0.06964 0.06970
Eigenvalues --- 0.06994 0.07415 0.07670 0.07704 0.07886
Eigenvalues --- 0.08076 0.08124 0.08621 0.08976 0.09685
Eigenvalues --- 0.09812 0.10329 0.10729 0.11236 0.12880
Eigenvalues --- 0.14206 0.15559 0.15649 0.15768 0.15942
Eigenvalues --- 0.15985 0.15992 0.16000 0.16004 0.16025
Eigenvalues --- 0.16036 0.16050 0.16082 0.16224 0.16405
Eigenvalues --- 0.16520 0.17837 0.19630 0.21607 0.22401
Eigenvalues --- 0.22555 0.23320 0.24228 0.24289 0.24468
Eigenvalues --- 0.24897 0.24951 0.25034 0.25116 0.25820
Eigenvalues --- 0.26211 0.26844 0.27264 0.27795 0.29163
Eigenvalues --- 0.29463 0.30048 0.30457 0.30609 0.30903
Eigenvalues --- 0.31197 0.31675 0.31873 0.31938 0.31967
Eigenvalues --- 0.32002 0.32030 0.32064 0.32107 0.32147
Eigenvalues --- 0.32173 0.32201 0.32219 0.32229 0.32254
Eigenvalues --- 0.32271 0.32313 0.32350 0.32761 0.32884
Eigenvalues --- 0.33258 0.33377 0.33468 0.34026 0.34774
Eigenvalues --- 0.35275 0.35926 0.37942 0.38795 0.41939
Eigenvalues --- 0.45643 0.46444 0.48874 0.49930 0.52249
Eigenvalues --- 0.52771 0.53544 0.55186 0.55982 0.56194
Eigenvalues --- 0.57596 0.58091 1.00253 1.00712
DidBck=T Rises=F RFO-DIIS coefs: 0.74377 0.74358 -0.18454 -0.32797
0.02516
R1 2.62596 0.00051 -0.00011 0.00028 0.00018 2.62614
R2 2.61492 0.00005 -0.00001 -0.00010 -0.00012 2.61480
R3 2.58478 0.00017 0.00038 -0.00026 0.00013 2.58490
R4 2.64802 -0.00026 0.00023 -0.00047 -0.00025 2.64778
R5 2.63037 0.00039 -0.00011 0.00074 0.00063 2.63100
R6 2.63604 -0.00025 0.00007 -0.00054 -0.00047 2.63557
R7 2.04802 -0.00010 -0.00004 -0.00017 -0.00021 2.04782
R8 2.65611 -0.00034 0.00006 -0.00052 -0.00045 2.65565
R9 2.04931 -0.00001 0.00009 0.00000 0.00009 2.04940
R10 2.61015 0.00002 -0.00004 -0.00027 -0.00031 2.60983
R11 2.86196 -0.00003 -0.00015 -0.00015 -0.00030 2.86166
R12 2.84625 -0.00004 0.00016 -0.00038 -0.00022 2.84603
R13 2.92616 0.00007 -0.00011 -0.00008 -0.00019 2.92597
R14 2.94032 -0.00010 0.00015 -0.00052 -0.00037 2.93994
R15 2.92789 0.00001 -0.00025 0.00039 0.00015 2.92804
R16 2.84919 -0.00021 0.00041 -0.00085 -0.00043 2.84876
R17 2.95508 0.00004 -0.00016 0.00036 0.00020 2.95528
R18 2.07529 0.00004 0.00011 -0.00002 0.00009 2.07538
R19 2.07045 0.00003 -0.00004 0.00016 0.00012 2.07057
R20 2.93811 -0.00009 0.00018 -0.00020 -0.00002 2.93809
R21 2.06681 -0.00006 0.00017 -0.00015 0.00003 2.06684
R22 2.52280 0.00002 0.00005 0.00001 0.00007 2.52286
R23 2.05257 0.00000 0.00005 0.00002 0.00007 2.05264
R24 2.85633 -0.00016 0.00034 -0.00071 -0.00037 2.85596
R25 2.04665 0.00000 -0.00001 0.00003 0.00001 2.04666
R26 2.92142 0.00013 0.00036 -0.00017 0.00019 2.92161
R27 2.72662 0.00037 -0.00069 0.00082 0.00013 2.72675
R28 2.07168 0.00006 -0.00017 0.00040 0.00023 2.07190
R29 2.77818 0.00045 -0.00030 0.00027 -0.00003 2.77815
R30 2.05845 -0.00005 0.00008 -0.00001 0.00008 2.05853
R31 2.59010 0.00097 -0.00046 0.00105 0.00060 2.59069
R32 2.57121 -0.00027 -0.00024 0.00008 -0.00016 2.57105
R33 2.27623 -0.00043 0.00008 -0.00018 -0.00010 2.27614
R34 2.84806 0.00010 0.00010 0.00019 0.00029 2.84835
R35 2.28387 -0.00002 0.00004 -0.00010 -0.00006 2.28381
R36 2.84872 -0.00037 -0.00002 -0.00050 -0.00051 2.84821
R37 2.05625 -0.00016 0.00011 -0.00006 0.00005 2.05630
R38 2.05758 -0.00004 0.00002 -0.00027 -0.00025 2.05733
R39 2.06623 -0.00013 0.00023 -0.00038 -0.00015 2.06607
R40 2.06752 -0.00003 0.00006 0.00002 0.00008 2.06759
R41 2.05702 -0.00006 0.00009 -0.00003 0.00006 2.05708
R42 2.05106 0.00003 0.00037 -0.00005 0.00032 2.05138
R43 2.07054 -0.00001 0.00010 -0.00007 0.00003 2.07058
R44 2.06869 -0.00001 0.00008 0.00000 0.00008 2.06876
R45 2.90890 -0.00006 0.00006 -0.00009 -0.00003 2.90887
R46 2.06646 -0.00005 0.00013 -0.00010 0.00002 2.06649
R47 2.78869 -0.00008 -0.00019 0.00021 0.00002 2.78871
R48 2.77868 0.00004 -0.00010 0.00027 0.00017 2.77885
R49 2.76215 -0.00003 -0.00012 0.00014 0.00003 2.76218
R50 2.06764 0.00002 0.00006 0.00002 0.00009 2.06773
R51 2.06446 -0.00004 0.00011 -0.00010 0.00001 2.06447
R52 2.06546 -0.00002 0.00009 -0.00007 0.00002 2.06548
R53 2.08264 0.00002 0.00001 0.00007 0.00008 2.08272
R54 2.06512 -0.00002 0.00011 -0.00006 0.00005 2.06517
A1 2.09265 -0.00013 -0.00022 0.00037 0.00015 2.09280
A2 2.22669 0.00027 0.00031 -0.00004 0.00028 2.22697
A3 1.96286 -0.00013 -0.00004 -0.00029 -0.00032 1.96253
A4 2.05523 -0.00012 -0.00001 -0.00060 -0.00062 2.05461
A5 2.08720 0.00037 -0.00042 0.00021 -0.00022 2.08698
A6 2.13801 -0.00026 0.00034 0.00011 0.00045 2.13846
A7 2.11760 0.00015 0.00012 0.00015 0.00027 2.11787
A8 2.07200 -0.00001 -0.00009 0.00048 0.00038 2.07239
A9 2.09296 -0.00014 -0.00003 -0.00061 -0.00065 2.09231
A10 2.10220 0.00008 -0.00020 0.00020 0.00000 2.10220
A11 2.08035 0.00000 -0.00006 0.00016 0.00010 2.08045
A12 2.10063 -0.00008 0.00026 -0.00035 -0.00009 2.10054
A13 2.03626 0.00005 -0.00006 -0.00007 -0.00013 2.03613
A14 2.17964 -0.00013 0.00017 -0.00018 -0.00001 2.17962
A15 2.06158 0.00009 -0.00005 0.00037 0.00032 2.06190
A16 2.14752 -0.00004 0.00028 -0.00051 -0.00024 2.14728
A17 1.91776 0.00012 -0.00009 0.00044 0.00035 1.91811
A18 2.21293 -0.00007 -0.00008 0.00002 -0.00006 2.21287
A19 1.86429 0.00006 0.00022 -0.00036 -0.00014 1.86415
A20 1.75232 0.00011 0.00002 0.00021 0.00022 1.75255
A21 1.95705 -0.00013 -0.00020 0.00026 0.00006 1.95711
A22 2.03929 -0.00002 0.00012 0.00013 0.00025 2.03954
A23 1.89624 0.00000 0.00004 -0.00028 -0.00024 1.89600
A24 1.94987 -0.00003 -0.00020 0.00008 -0.00012 1.94975
A25 1.93425 0.00002 -0.00012 0.00007 -0.00006 1.93419
A26 1.85656 -0.00003 -0.00005 0.00031 0.00025 1.85681
A27 1.90025 0.00005 0.00013 -0.00017 -0.00004 1.90020
A28 2.03507 0.00008 0.00000 0.00056 0.00056 2.03563
A29 1.87192 -0.00008 -0.00006 -0.00012 -0.00018 1.87174
A30 1.86156 -0.00005 0.00013 -0.00071 -0.00058 1.86098
A31 1.87275 0.00001 0.00033 -0.00030 0.00003 1.87278
A32 2.00767 -0.00007 0.00002 -0.00024 -0.00023 2.00744
A33 1.94850 0.00004 -0.00046 0.00066 0.00020 1.94870
A34 1.89433 0.00012 0.00013 0.00018 0.00031 1.89463
A35 1.85048 -0.00001 0.00004 -0.00010 -0.00006 1.85042
A36 1.88315 -0.00007 -0.00003 -0.00020 -0.00022 1.88293
A37 2.09624 -0.00004 -0.00010 -0.00029 -0.00039 2.09585
A38 2.08471 0.00002 0.00000 0.00003 0.00003 2.08474
A39 2.10148 0.00002 0.00008 0.00022 0.00030 2.10178
A40 2.08248 0.00006 -0.00020 -0.00015 -0.00036 2.08211
A41 2.12310 -0.00004 0.00008 -0.00011 -0.00003 2.12308
A42 2.07130 -0.00002 0.00022 0.00004 0.00025 2.07155
A43 2.00578 -0.00007 0.00006 -0.00062 -0.00057 2.00522
A44 2.04322 0.00000 0.00079 -0.00008 0.00071 2.04393
A45 1.85753 0.00011 -0.00042 0.00056 0.00014 1.85768
A46 1.94659 0.00016 -0.00007 -0.00036 -0.00042 1.94617
A47 1.81033 -0.00004 0.00026 -0.00003 0.00023 1.81056
A48 1.76361 -0.00019 -0.00085 0.00084 -0.00001 1.76360
A49 1.94860 -0.00001 -0.00030 -0.00042 -0.00073 1.94787
A50 1.86251 -0.00011 0.00001 0.00020 0.00021 1.86272
A51 1.96329 0.00000 0.00003 0.00024 0.00027 1.96355
A52 1.96410 0.00025 0.00123 -0.00040 0.00083 1.96493
A53 1.89086 -0.00014 -0.00035 -0.00023 -0.00058 1.89028
A54 1.83221 0.00003 -0.00058 0.00068 0.00010 1.83231
A55 1.88261 0.00003 0.00005 0.00031 0.00035 1.88297
A56 2.16270 0.00054 0.00145 0.00123 0.00268 2.16538
A57 2.23438 0.00027 -0.00012 -0.00009 -0.00021 2.23417
A58 2.04538 -0.00033 -0.00055 -0.00047 -0.00108 2.04430
A59 2.07723 0.00030 0.00098 -0.00012 0.00079 2.07802
A60 2.16056 0.00003 -0.00024 0.00060 0.00030 2.16086
A61 2.03700 0.00030 0.00012 0.00074 0.00085 2.03785
A62 2.11135 -0.00045 -0.00056 -0.00101 -0.00159 2.10976
A63 2.13151 0.00015 0.00018 0.00069 0.00085 2.13236
A64 1.97779 -0.00011 0.00012 -0.00200 -0.00188 1.97591
A65 1.88265 0.00000 -0.00019 0.00056 0.00036 1.88301
A66 1.90171 0.00030 -0.00011 0.00256 0.00245 1.90415
A67 1.93020 0.00000 0.00025 -0.00037 -0.00012 1.93008
A68 1.88552 -0.00017 0.00012 -0.00207 -0.00195 1.88357
A69 1.88377 -0.00002 -0.00020 0.00156 0.00135 1.88512
A70 1.88551 0.00005 0.00000 0.00083 0.00083 1.88634
A71 1.88268 -0.00002 -0.00004 0.00035 0.00031 1.88299
A72 1.99210 -0.00025 -0.00006 -0.00183 -0.00188 1.99022
A73 1.88351 0.00002 0.00007 0.00039 0.00046 1.88397
A74 1.89125 0.00007 -0.00012 0.00015 0.00003 1.89129
A75 1.92566 0.00014 0.00015 0.00023 0.00038 1.92604
A76 1.88722 -0.00003 0.00009 -0.00033 -0.00024 1.88698
A77 1.92071 0.00003 -0.00024 0.00040 0.00016 1.92087
A78 1.94474 0.00001 -0.00015 0.00037 0.00022 1.94497
A79 1.86842 0.00001 0.00006 -0.00002 0.00004 1.86847
A80 1.93110 0.00001 -0.00008 0.00010 0.00002 1.93112
A81 1.91004 -0.00002 0.00033 -0.00053 -0.00021 1.90984
A82 1.98012 0.00011 0.00040 0.00012 0.00052 1.98063
A83 1.88759 -0.00006 0.00017 -0.00019 -0.00001 1.88757
A84 1.93707 0.00000 -0.00041 0.00003 -0.00038 1.93669
A85 1.87058 0.00006 0.00004 0.00032 0.00035 1.87093
A86 1.92562 -0.00012 -0.00012 -0.00040 -0.00051 1.92511
A87 1.85705 0.00002 -0.00008 0.00013 0.00005 1.85710
A88 1.95787 0.00002 -0.00013 0.00002 -0.00011 1.95776
A89 1.98959 0.00000 -0.00041 0.00044 0.00003 1.98962
A90 1.98475 -0.00002 0.00000 -0.00028 -0.00028 1.98447
A91 1.99805 -0.00001 -0.00012 0.00028 0.00016 1.99820
A92 1.90078 0.00002 0.00009 0.00002 0.00011 1.90089
A93 1.92093 -0.00003 0.00007 -0.00027 -0.00020 1.92073
A94 1.89026 0.00001 -0.00003 0.00010 0.00007 1.89033
A95 1.89066 0.00001 -0.00006 -0.00006 -0.00012 1.89055
A96 1.85786 0.00000 0.00007 -0.00009 -0.00002 1.85783
A97 1.90736 0.00001 -0.00006 0.00011 0.00005 1.90740
A98 2.00999 -0.00003 -0.00020 0.00005 -0.00016 2.00984
A99 1.90240 0.00000 0.00001 -0.00002 0.00000 1.90240
A100 1.88059 0.00002 0.00000 0.00012 0.00012 1.88071
A101 1.88266 -0.00001 0.00013 -0.00016 -0.00003 1.88263
A102 1.87690 0.00001 0.00014 -0.00012 0.00002 1.87692
D1 0.04857 0.00006 0.00005 -0.00080 -0.00075 0.04782
D2 -3.01541 0.00029 0.00137 0.00313 0.00450 -3.01091
D3 -3.04162 -0.00016 -0.00143 -0.00203 -0.00347 -3.04509
D4 0.17759 0.00007 -0.00011 0.00190 0.00178 0.17937
D5 -0.17563 -0.00014 -0.00047 -0.00185 -0.00232 -0.17794
D6 3.06641 -0.00023 -0.00155 -0.00126 -0.00281 3.06359
D7 2.92189 0.00007 0.00081 -0.00078 0.00003 2.92192
D8 -0.11926 -0.00002 -0.00027 -0.00020 -0.00047 -0.11973
D9 3.01810 0.00028 0.00152 0.00322 0.00475 3.02285
D10 -0.07528 0.00007 0.00014 0.00205 0.00219 -0.07309
D11 0.07594 0.00009 0.00060 0.00257 0.00317 0.07910
D12 -3.10372 0.00007 0.00036 0.00304 0.00341 -3.10031
D13 3.13749 -0.00012 -0.00079 -0.00148 -0.00228 3.13522
D14 -0.04216 -0.00014 -0.00103 -0.00101 -0.00204 -0.04420
D15 -2.12292 -0.00084 -0.00907 0.00216 -0.00691 -2.12983
D16 1.10012 -0.00061 -0.00767 0.00632 -0.00135 1.09877
D17 -0.08257 -0.00017 -0.00088 -0.00175 -0.00263 -0.08520
D18 3.05549 -0.00003 -0.00007 -0.00102 -0.00109 3.05440
D19 3.09754 -0.00015 -0.00064 -0.00226 -0.00290 3.09464
D20 -0.04760 -0.00001 0.00018 -0.00153 -0.00136 -0.04895
D21 -0.03613 0.00007 0.00049 -0.00089 -0.00040 -0.03654
D22 2.98825 0.00018 0.00103 0.00035 0.00138 2.98963
D23 3.10904 -0.00007 -0.00034 -0.00162 -0.00196 3.10708
D24 -0.14976 0.00004 0.00021 -0.00038 -0.00018 -0.14994
D25 0.16588 0.00009 0.00021 0.00264 0.00285 0.16873
D26 -3.09374 0.00020 0.00148 0.00197 0.00346 -3.09028
D27 -2.86673 0.00000 -0.00032 0.00152 0.00121 -2.86552
D28 0.15684 0.00011 0.00096 0.00085 0.00181 0.15865
D29 -1.00487 -0.00010 -0.00056 -0.00138 -0.00194 -1.00681
D30 -3.11428 -0.00021 -0.00098 -0.00123 -0.00221 -3.11649
D31 1.01557 -0.00009 -0.00057 -0.00132 -0.00189 1.01368
D32 2.01796 0.00001 -0.00001 -0.00015 -0.00016 2.01780
D33 -0.09145 -0.00010 -0.00042 0.00000 -0.00042 -0.09187
D34 -2.24479 0.00002 -0.00002 -0.00009 -0.00011 -2.24490
D35 2.37815 0.00007 0.00049 -0.00144 -0.00095 2.37719
D36 0.24277 0.00001 0.00026 -0.00154 -0.00129 0.24148
D37 -1.82960 0.00003 0.00057 -0.00187 -0.00130 -1.83091
D38 -0.65829 -0.00003 -0.00067 -0.00079 -0.00146 -0.65975
D39 -2.79367 -0.00009 -0.00090 -0.00090 -0.00180 -2.79546
D40 1.41714 -0.00006 -0.00059 -0.00122 -0.00181 1.41533
D41 -1.18778 -0.00021 -0.00018 -0.00091 -0.00109 -1.18888
D42 1.04042 -0.00011 -0.00030 0.00005 -0.00025 1.04017
D43 3.04051 -0.00016 -0.00011 -0.00070 -0.00082 3.03970
D44 0.75591 -0.00003 0.00005 -0.00082 -0.00078 0.75513
D45 2.98411 0.00006 -0.00007 0.00014 0.00007 2.98418
D46 -1.29898 0.00002 0.00011 -0.00061 -0.00050 -1.29948
D47 2.98087 -0.00008 -0.00009 -0.00086 -0.00095 2.97992
D48 -1.07412 0.00001 -0.00021 0.00010 -0.00010 -1.07422
D49 0.92598 -0.00003 -0.00002 -0.00065 -0.00067 0.92531
D50 1.87392 0.00030 0.00115 0.00210 0.00325 1.87717
D51 -0.27887 0.00007 -0.00019 0.00273 0.00254 -0.27633
D52 -2.27910 0.00010 0.00049 0.00167 0.00215 -2.27695
D53 -0.13312 0.00016 0.00083 0.00234 0.00317 -0.12995
D54 -2.28591 -0.00007 -0.00052 0.00297 0.00245 -2.28345
D55 1.99705 -0.00003 0.00016 0.00191 0.00207 1.99911
D56 -2.33165 0.00020 0.00084 0.00256 0.00340 -2.32825
D57 1.79875 -0.00003 -0.00050 0.00319 0.00268 1.80143
D58 -0.20149 0.00000 0.00017 0.00212 0.00230 -0.19919
D59 3.06172 0.00001 -0.00016 -0.00005 -0.00021 3.06151
D60 1.02643 0.00000 -0.00015 -0.00006 -0.00021 1.02622
D61 -1.09560 0.00001 -0.00030 0.00009 -0.00021 -1.09581
D62 -1.16495 0.00001 0.00001 -0.00052 -0.00050 -1.16545
D63 3.08295 0.00000 0.00003 -0.00053 -0.00050 3.08245
D64 0.96091 0.00000 -0.00012 -0.00038 -0.00050 0.96041
D65 1.11000 -0.00004 0.00006 -0.00051 -0.00045 1.10955
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D67 -3.04732 -0.00004 -0.00008 -0.00037 -0.00045 -3.04777
D68 -0.68460 -0.00011 -0.00110 -0.00010 -0.00121 -0.68581
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D70 -2.81137 -0.00015 -0.00093 -0.00100 -0.00192 -2.81329
D71 0.37170 -0.00002 -0.00046 0.00014 -0.00032 0.37138
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D75 -3.13522 -0.00001 0.00028 0.00015 0.00044 -3.13478
D76 1.11711 0.00001 0.00051 0.00008 0.00059 1.11770
D77 1.10437 0.00015 0.00049 0.00121 0.00170 1.10607
D78 -0.96820 0.00005 0.00008 0.00087 0.00095 -0.96724
D79 -2.99905 0.00007 0.00031 0.00080 0.00111 -2.99794
D80 -3.08892 0.00007 0.00050 0.00088 0.00139 -3.08754
D81 1.12169 -0.00003 0.00010 0.00054 0.00064 1.12233
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D83 0.56792 0.00003 -0.00024 -0.00075 -0.00099 0.56694
D84 2.65025 0.00006 0.00024 -0.00070 -0.00046 2.64979
D85 -1.61799 0.00005 0.00010 -0.00057 -0.00047 -1.61846
D86 -1.52965 -0.00002 -0.00076 -0.00033 -0.00110 -1.53075
D87 0.55268 0.00001 -0.00029 -0.00028 -0.00057 0.55210
D88 2.56762 0.00000 -0.00043 -0.00015 -0.00058 2.56704
D89 2.75562 -0.00003 -0.00085 -0.00021 -0.00107 2.75456
D90 -1.44524 0.00000 -0.00038 -0.00016 -0.00054 -1.44578
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D93 -3.06949 0.00015 0.00029 0.00158 0.00187 -3.06761
D94 3.04978 -0.00004 0.00067 -0.00170 -0.00103 3.04876
D95 0.03023 0.00002 -0.00019 0.00043 0.00024 0.03048
D96 0.73542 0.00002 -0.00008 0.00217 0.00209 0.73750
D97 3.07038 0.00020 0.00077 0.00080 0.00156 3.07195
D98 -1.25758 0.00004 -0.00015 0.00217 0.00202 -1.25556
D99 -2.52458 -0.00004 0.00075 0.00009 0.00084 -2.52374
D100 -0.18962 0.00013 0.00159 -0.00128 0.00031 -0.18930
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32 H 7.130477 7.097518 6.084365 7.560246 7.139121
33 H 6.232157 6.894750 6.494025 7.870575 7.238985
34 H 6.379323 4.621375 2.484784 4.367565 5.199893
35 H 6.828839 5.672003 3.828249 5.003573 5.054379
36 H 5.134588 3.963478 2.489442 3.813099 4.031880
37 C 2.168418 2.811779 4.715169 4.488861 4.607629
38 H 3.982969 2.806743 3.840528 2.694753 3.422343
39 H 5.291825 4.997255 5.533680 3.486675 2.539098
40 H 5.265414 5.586321 5.992885 4.331530 2.560853
41 H 2.298002 2.654825 4.888827 4.941214 5.455534
42 N 3.352992 4.217779 5.945753 5.106803 4.827652
43 C 4.079312 4.983819 6.255640 5.046120 4.117376
44 H 1.748797 4.233735 6.168255 6.340439 5.982232
45 C 4.484883 4.740485 6.426599 5.263808 5.308088
46 H 3.831232 5.270469 6.564692 5.673250 4.555083
47 H 5.062475 5.969169 7.223976 5.746773 4.706421
48 H 4.428108 4.614958 6.545284 5.725729 6.106174
49 H 5.010876 4.662192 6.013128 4.505474 4.719593
50 H 5.307277 5.818435 7.466471 6.116640 5.908633
31 32 33 34 35
31 H 0.000000
32 H 1.789519 0.000000
33 H 1.763956 1.765395 0.000000
34 H 3.644079 4.331332 5.327242 0.000000
35 H 2.837129 3.132621 4.321474 1.765196 0.000000
36 H 2.601956 3.820992 4.344863 1.767440 1.784764
37 C 6.375908 8.153329 7.488066 6.640694 7.129111
38 H 6.808883 8.473867 8.233415 5.994801 6.662411
39 H 7.358497 8.884634 8.559824 7.102795 7.207571
40 H 6.556600 7.977542 7.504049 7.065309 6.763548
41 H 6.990716 8.775358 8.134432 7.009580 7.716635
42 N 7.456340 9.199148 8.453884 7.839259 8.176727
43 C 7.198583 8.843388 8.100939 7.831657 7.870346
44 H 6.305409 8.032734 6.942191 7.649661 7.846597
45 C 8.653449 10.393744 9.772659 8.548682 9.057075
46 H 6.764115 8.376482 7.464366 7.911287 7.789399
47 H 8.216462 9.822921 9.062950 8.822415 8.823395
48 H 9.012433 10.783088 10.150780 8.800049 9.476269
49 H 8.671734 10.367816 9.924831 8.165478 8.724620
50 H 9.475308 11.197290 10.502277 9.528470 9.937149
36 37 38 39 40
36 H 0.000000
37 C 5.368233 0.000000
38 H 5.013267 2.152824 0.000000
39 H 5.811531 3.390864 2.487212 0.000000
40 H 5.520639 3.871825 3.706996 1.761433 0.000000
41 H 5.932597 1.093538 2.482287 4.199855 4.906574
42 N 6.477314 1.475722 2.647996 2.897095 3.449639
43 C 6.314624 2.444995 3.153185 2.181593 2.165370
44 H 6.187543 2.158228 4.270302 4.845608 4.619784
45 C 7.362173 2.463481 2.704324 3.080453 4.203326
46 H 6.282666 2.769792 3.935999 3.064741 2.418274
47 H 7.317444 3.373343 3.876820 2.463255 2.544518
48 H 7.733301 2.663776 3.071845 4.057845 5.199641
49 H 7.091982 2.864624 2.184774 2.563658 4.045333
50 H 8.276172 3.388642 3.694496 3.465157 4.466793
41 42 43 44 45
41 H 0.000000
42 N 2.070034 0.000000
43 C 3.358000 1.470505 0.000000
44 H 2.608656 2.518855 3.052430 0.000000
45 C 2.557816 1.461682 2.454980 3.841909 0.000000
46 H 3.735049 2.090575 1.094197 2.577664 3.347087
47 H 4.144752 2.089449 1.092469 3.860707 2.564424
48 H 2.286421 2.094403 3.387628 3.992790 1.093005
49 H 3.012471 2.172729 2.813724 4.611691 1.102129
50 H 3.538754 2.090667 2.689255 4.371017 1.092840
46 47 48 49 50
46 H 0.000000
47 H 1.751457 0.000000
48 H 4.145627 3.578654 0.000000
49 H 3.849649 2.930615 1.773168 0.000000
50 H 3.535141 2.340835 1.766892 1.770579 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634208 -0.701114 -0.621970
2 6 0 -1.523309 -1.751751 -0.429849
3 6 0 -1.060039 -2.879666 0.260360
4 6 0 0.216550 -2.913504 0.821005
5 6 0 1.111659 -1.849215 0.618603
6 6 0 0.674353 -0.816402 -0.187249
7 6 0 1.461923 0.397678 -0.604310
8 6 0 2.318410 0.816567 0.615677
9 6 0 2.441644 -1.689900 1.324960
10 6 0 1.445787 1.334227 1.730623
11 6 0 0.387689 2.099212 1.452131
12 6 0 0.115026 2.490617 0.018077
13 6 0 0.306357 1.355417 -1.013902
14 8 0 -0.896692 0.524812 -1.169034
15 8 0 -2.789779 -1.694168 -1.005299
16 8 0 -1.088525 3.243360 -0.240568
17 6 0 -3.960069 -1.768187 -0.295083
18 6 0 -2.368693 2.912698 0.080222
19 8 0 -4.983869 -1.821134 -0.927382
20 8 0 -3.245293 3.557540 -0.445440
21 6 0 -3.903027 -1.779178 1.211077
22 6 0 -2.658617 1.867257 1.126486
23 1 0 -1.727269 -3.724306 0.385663
24 1 0 0.510087 -3.770621 1.417093
25 6 0 2.408144 0.099233 -1.794434
26 1 0 2.238992 -1.674337 2.401643
27 1 0 1.708686 1.113068 2.761071
28 1 0 -0.216579 2.540155 2.235345
29 1 0 0.883733 3.223120 -0.255108
30 1 0 0.465556 1.806136 -1.992748
31 1 0 -3.053352 -1.230266 1.612091
32 1 0 -4.837661 -1.363825 1.584162
33 1 0 -3.829983 -2.813156 1.558785
34 1 0 -2.691395 2.362613 2.101502
35 1 0 -3.646854 1.457670 0.925027
36 1 0 -1.922029 1.071160 1.171949
37 6 0 3.234443 -0.405460 0.952138
38 1 0 2.985336 1.636360 0.316867
39 1 0 2.883888 1.039237 -2.095471
40 1 0 1.830398 -0.257621 -2.653112
41 1 0 3.849141 -0.142364 1.817442
42 7 0 4.170121 -0.684430 -0.154404
43 6 0 3.469670 -0.950613 -1.419671
44 1 0 3.095346 -2.549792 1.153233
45 6 0 5.253795 0.288877 -0.276215
46 1 0 2.988824 -1.930783 -1.346733
47 1 0 4.214848 -1.030058 -2.214583
48 1 0 5.765120 0.382054 0.685307
49 1 0 4.943540 1.298455 -0.591149
50 1 0 5.979123 -0.075948 -1.007721
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.000248 -0.000119 0.001028 Ang= -0.12 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29767500.
NFock= 11 Conv=0.46D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000210081 0.000166147 -0.000181464
2 6 -0.000226821 -0.000103597 0.000213929
3 6 -0.000006024 -0.000150131 -0.000133076
4 6 0.000020362 0.000096632 0.000005934
5 6 -0.000111282 -0.000053340 0.000161997
6 6 0.000116287 0.000028420 -0.000064993
7 6 0.000054952 -0.000150823 0.000072472
8 6 -0.000152607 -0.000061004 -0.000087776
9 6 0.000004654 0.000090458 0.000024845
10 6 0.000038672 0.000092231 0.000022590
11 6 0.000061753 -0.000120078 -0.000004051
12 6 -0.000110319 0.000348094 0.000302815
13 6 0.000122049 0.000302334 -0.000215306
14 8 -0.000192819 -0.000228007 0.000076055
15 8 0.000560055 0.000429566 0.000014595
16 8 0.000172329 -0.000349268 -0.000039333
17 6 -0.000565600 -0.000845792 -0.000023761
18 6 -0.000247841 0.000077763 -0.000239972
19 8 -0.000003868 0.000341859 -0.000097465
20 8 0.000089354 0.000012900 0.000078480
21 6 -0.000024941 -0.000085758 0.000385316
22 6 -0.000066083 0.000031767 0.000002526
23 1 0.000020105 0.000057155 -0.000003198
24 1 0.000020137 0.000010072 -0.000039117
25 6 0.000034532 0.000040655 0.000008233
26 1 0.000005015 -0.000018257 -0.000011221
27 1 0.000018813 -0.000035364 -0.000017618
28 1 0.000011757 0.000025849 0.000006304
29 1 0.000000776 -0.000070581 -0.000048603
30 1 -0.000049181 0.000005390 0.000071365
31 1 0.000054086 0.000033121 -0.000021188
32 1 0.000041989 0.000059404 -0.000044742
33 1 0.000041737 0.000055929 -0.000140138
34 1 0.000056082 -0.000040380 0.000034378
35 1 0.000017637 0.000039920 -0.000010189
36 1 0.000027990 -0.000066851 -0.000078614
37 6 -0.000009563 0.000085348 0.000123155
38 1 0.000006052 0.000043092 0.000019520
39 1 -0.000019894 -0.000022746 0.000007799
40 1 -0.000024104 0.000039009 -0.000007562
41 1 0.000060451 -0.000043359 -0.000018616
42 7 -0.000042104 0.000013993 -0.000033850
43 6 0.000019791 -0.000023311 0.000018809
44 1 -0.000020638 -0.000030071 -0.000067322
45 6 0.000001719 0.000017937 0.000008544
46 1 0.000013786 0.000014263 -0.000007663
47 1 -0.000021981 -0.000029757 -0.000026604
48 1 0.000024380 -0.000020367 0.000011742
49 1 -0.000002498 0.000004198 0.000007551
50 1 -0.000029217 -0.000014666 -0.000015510
-------------------------------------------------------------------
Berny optimization.
DE= -2.56D-05 DEPred=-2.66D-05 R= 9.61D-01
ITU= 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00112 0.00419 0.00534 0.00589 0.00753
Eigenvalues --- 0.00924 0.01009 0.01140 0.01314 0.01318
Eigenvalues --- 0.01417 0.01766 0.01905 0.02025 0.02222
Eigenvalues --- 0.02391 0.02502 0.02717 0.02765 0.02774
Eigenvalues --- 0.02829 0.02836 0.03089 0.03420 0.03597
Eigenvalues --- 0.03902 0.04176 0.04212 0.04368 0.04498
Eigenvalues --- 0.04640 0.04955 0.05042 0.05255 0.05275
Eigenvalues --- 0.05479 0.05578 0.05659 0.05692 0.05876
Eigenvalues --- 0.06602 0.06757 0.06861 0.06965 0.06975
Eigenvalues --- 0.07004 0.07316 0.07670 0.07708 0.07891
Eigenvalues --- 0.08078 0.08129 0.08646 0.09011 0.09686
Eigenvalues --- 0.09813 0.10325 0.10693 0.11219 0.12860
Eigenvalues --- 0.14188 0.15438 0.15596 0.15768 0.15930
Eigenvalues --- 0.15985 0.15992 0.16000 0.16004 0.16020
Eigenvalues --- 0.16039 0.16058 0.16100 0.16230 0.16404
Eigenvalues --- 0.16540 0.17842 0.19635 0.21615 0.22397
Eigenvalues --- 0.22608 0.23358 0.24231 0.24291 0.24458
Eigenvalues --- 0.24870 0.24946 0.25057 0.25224 0.26133
Eigenvalues --- 0.26568 0.26976 0.27253 0.27793 0.29172
Eigenvalues --- 0.29532 0.29973 0.30434 0.30551 0.30889
Eigenvalues --- 0.31453 0.31686 0.31873 0.31942 0.31966
Eigenvalues --- 0.32005 0.32030 0.32063 0.32108 0.32142
Eigenvalues --- 0.32170 0.32198 0.32219 0.32229 0.32250
Eigenvalues --- 0.32272 0.32333 0.32392 0.32851 0.32929
Eigenvalues --- 0.33271 0.33377 0.33490 0.34059 0.34796
Eigenvalues --- 0.35850 0.37149 0.37931 0.38925 0.41985
Eigenvalues --- 0.45836 0.46398 0.48825 0.49870 0.52305
Eigenvalues --- 0.53163 0.53535 0.54948 0.55505 0.56163
Eigenvalues --- 0.57575 0.58196 1.00253 1.00608
DidBck=F Rises=F RFO-DIIS coefs: 1.17409 -0.24821 0.06387 0.01005
0.00020
R1 2.62614 0.00027 0.00016 0.00020 0.00035 2.62649
R2 2.61480 0.00002 0.00009 -0.00018 -0.00009 2.61471
R3 2.58490 -0.00003 0.00006 -0.00028 -0.00022 2.58468
R4 2.64778 -0.00009 0.00007 -0.00026 -0.00019 2.64759
R5 2.63100 0.00003 0.00012 -0.00011 0.00002 2.63102
R6 2.63557 0.00005 0.00007 -0.00005 0.00003 2.63560
R7 2.04782 -0.00004 -0.00015 0.00010 -0.00005 2.04777
R8 2.65565 -0.00010 0.00000 -0.00027 -0.00027 2.65538
R9 2.04940 -0.00003 -0.00010 0.00013 0.00004 2.04944
R10 2.60983 0.00011 0.00007 0.00007 0.00014 2.60997
R11 2.86166 0.00004 0.00005 -0.00004 0.00001 2.86167
R12 2.84603 -0.00005 -0.00002 -0.00020 -0.00022 2.84581
R13 2.92597 0.00006 0.00005 0.00005 0.00011 2.92607
R14 2.93994 -0.00002 -0.00002 -0.00014 -0.00016 2.93978
R15 2.92804 0.00000 0.00000 0.00009 0.00009 2.92813
R16 2.84876 -0.00005 0.00001 -0.00040 -0.00039 2.84836
R17 2.95528 0.00005 0.00002 0.00027 0.00029 2.95557
R18 2.07538 0.00001 -0.00004 0.00016 0.00012 2.07550
R19 2.07057 0.00000 -0.00006 0.00014 0.00008 2.07065
R20 2.93809 -0.00003 -0.00004 -0.00007 -0.00011 2.93798
R21 2.06684 -0.00007 -0.00012 0.00005 -0.00007 2.06676
R22 2.52286 0.00004 -0.00001 0.00014 0.00013 2.52299
R23 2.05264 -0.00003 -0.00007 0.00006 -0.00001 2.05263
R24 2.85596 -0.00008 -0.00001 -0.00036 -0.00037 2.85559
R25 2.04666 -0.00002 -0.00008 0.00006 -0.00001 2.04665
R26 2.92161 -0.00002 -0.00015 -0.00013 -0.00028 2.92133
R27 2.72675 0.00038 0.00016 0.00073 0.00088 2.72763
R28 2.07190 -0.00002 -0.00003 0.00007 0.00003 2.07194
R29 2.77815 0.00024 0.00022 0.00017 0.00039 2.77854
R30 2.05853 -0.00006 -0.00014 0.00013 -0.00001 2.05852
R31 2.59069 0.00062 0.00035 0.00093 0.00128 2.59197
R32 2.57105 -0.00001 -0.00005 0.00004 -0.00001 2.57104
R33 2.27614 -0.00034 -0.00007 -0.00029 -0.00036 2.27577
R34 2.84835 -0.00014 0.00001 -0.00032 -0.00032 2.84803
R35 2.28381 -0.00001 0.00002 -0.00002 0.00000 2.28381
R36 2.84821 -0.00005 -0.00016 0.00021 0.00004 2.84825
R37 2.05630 0.00004 -0.00018 0.00047 0.00029 2.05659
R38 2.05733 -0.00004 -0.00006 0.00004 -0.00002 2.05731
R39 2.06607 -0.00013 -0.00015 -0.00017 -0.00032 2.06575
R40 2.06759 -0.00007 -0.00009 0.00001 -0.00007 2.06752
R41 2.05708 -0.00004 -0.00008 0.00008 0.00000 2.05708
R42 2.05138 -0.00011 -0.00006 -0.00001 -0.00008 2.05130
R43 2.07058 -0.00003 -0.00006 0.00006 -0.00001 2.07057
R44 2.06876 -0.00004 -0.00010 0.00010 0.00000 2.06876
R45 2.90887 -0.00003 0.00000 -0.00008 -0.00008 2.90879
R46 2.06649 -0.00006 -0.00012 0.00009 -0.00003 2.06645
R47 2.78871 -0.00004 -0.00003 0.00000 -0.00003 2.78868
R48 2.77885 0.00002 0.00002 0.00008 0.00011 2.77896
R49 2.76218 -0.00002 -0.00002 0.00004 0.00001 2.76219
R50 2.06773 -0.00002 -0.00007 0.00009 0.00003 2.06776
R51 2.06447 -0.00004 -0.00010 0.00007 -0.00002 2.06444
R52 2.06548 -0.00003 -0.00008 0.00006 -0.00002 2.06546
R53 2.08272 -0.00001 -0.00004 0.00007 0.00003 2.08276
R54 2.06517 -0.00004 -0.00008 0.00007 -0.00001 2.06516
A1 2.09280 -0.00005 -0.00007 0.00020 0.00014 2.09294
A2 2.22697 0.00002 0.00007 -0.00037 -0.00030 2.22667
A3 1.96253 0.00003 0.00002 0.00014 0.00016 1.96270
A4 2.05461 -0.00002 -0.00009 -0.00013 -0.00022 2.05439
A5 2.08698 0.00002 -0.00002 -0.00071 -0.00072 2.08626
A6 2.13846 -0.00001 0.00004 0.00090 0.00093 2.13939
A7 2.11787 0.00003 0.00008 -0.00002 0.00006 2.11793
A8 2.07239 0.00002 -0.00001 0.00047 0.00046 2.07285
A9 2.09231 -0.00005 -0.00007 -0.00043 -0.00050 2.09181
A10 2.10220 0.00002 -0.00005 0.00015 0.00010 2.10230
A11 2.08045 0.00002 0.00005 0.00004 0.00009 2.08054
A12 2.10054 -0.00004 0.00000 -0.00020 -0.00020 2.10034
A13 2.03613 0.00002 -0.00003 0.00002 -0.00001 2.03612
A14 2.17962 -0.00001 0.00006 -0.00006 -0.00001 2.17962
A15 2.06190 -0.00002 -0.00001 0.00000 -0.00002 2.06188
A16 2.14728 -0.00002 0.00002 -0.00021 -0.00019 2.14710
A17 1.91811 0.00002 0.00003 0.00000 0.00003 1.91814
A18 2.21287 0.00000 -0.00004 0.00018 0.00015 2.21302
A19 1.86415 0.00002 0.00002 0.00003 0.00005 1.86420
A20 1.75255 0.00003 0.00011 0.00005 0.00016 1.75270
A21 1.95711 -0.00004 0.00001 -0.00007 -0.00005 1.95706
A22 2.03954 -0.00002 0.00001 0.00005 0.00006 2.03960
A23 1.89600 -0.00001 -0.00006 -0.00027 -0.00032 1.89568
A24 1.94975 0.00002 -0.00007 0.00021 0.00014 1.94989
A25 1.93419 0.00000 0.00004 0.00013 0.00018 1.93437
A26 1.85681 -0.00002 0.00003 0.00002 0.00005 1.85686
A27 1.90020 0.00001 -0.00005 0.00003 -0.00002 1.90018
A28 2.03563 0.00005 0.00024 0.00016 0.00040 2.03603
A29 1.87174 -0.00003 -0.00005 -0.00008 -0.00014 1.87160
A30 1.86098 -0.00003 -0.00023 -0.00028 -0.00051 1.86047
A31 1.87278 0.00000 0.00010 -0.00045 -0.00035 1.87242
A32 2.00744 0.00000 -0.00001 -0.00011 -0.00012 2.00732
A33 1.94870 0.00001 0.00002 0.00029 0.00031 1.94902
A34 1.89463 0.00002 0.00001 -0.00005 -0.00004 1.89459
A35 1.85042 0.00000 0.00000 0.00004 0.00004 1.85046
A36 1.88293 -0.00002 -0.00012 0.00028 0.00017 1.88310
A37 2.09585 0.00000 -0.00012 0.00029 0.00017 2.09602
A38 2.08474 0.00003 0.00011 -0.00009 0.00002 2.08476
A39 2.10178 -0.00003 0.00000 -0.00019 -0.00019 2.10159
A40 2.08211 0.00001 -0.00011 0.00040 0.00029 2.08240
A41 2.12308 -0.00002 0.00004 -0.00033 -0.00029 2.12279
A42 2.07155 0.00001 0.00002 -0.00001 0.00001 2.07157
A43 2.00522 0.00000 -0.00011 0.00027 0.00015 2.00537
A44 2.04393 -0.00003 0.00005 0.00017 0.00022 2.04415
A45 1.85768 0.00005 0.00023 0.00003 0.00026 1.85794
A46 1.94617 0.00010 -0.00014 -0.00035 -0.00048 1.94569
A47 1.81056 -0.00005 -0.00001 0.00049 0.00048 1.81104
A48 1.76360 -0.00009 0.00002 -0.00065 -0.00063 1.76297
A49 1.94787 0.00003 -0.00015 0.00051 0.00036 1.94823
A50 1.86272 -0.00003 0.00007 0.00002 0.00008 1.86281
A51 1.96355 -0.00002 -0.00001 0.00002 0.00002 1.96357
A52 1.96493 0.00004 0.00017 -0.00110 -0.00093 1.96400
A53 1.89028 -0.00002 -0.00005 0.00058 0.00052 1.89080
A54 1.83231 0.00000 -0.00001 -0.00010 -0.00011 1.83219
A55 1.88297 -0.00005 0.00002 -0.00007 -0.00006 1.88291
A56 2.16538 -0.00026 0.00060 -0.00105 -0.00045 2.16493
A57 2.23417 0.00033 0.00003 0.00080 0.00084 2.23501
A58 2.04430 0.00001 -0.00031 0.00009 -0.00022 2.04408
A59 2.07802 -0.00022 0.00045 -0.00113 -0.00068 2.07734
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41 H 5.134259 6.041930 5.832583 4.676466 3.441696
42 N 4.826991 5.799059 5.686731 4.641509 3.362336
43 C 4.188254 5.152802 5.201515 4.410171 3.243454
44 H 4.525817 4.947679 4.263056 2.920413 2.170830
45 C 5.980819 7.079459 7.084215 6.068377 4.746206
46 H 3.894386 4.607921 4.457765 3.653173 2.718942
47 H 5.114688 6.052546 6.112604 5.361056 4.280806
48 H 6.620627 7.675801 7.576027 6.454340 5.160848
49 H 5.925802 7.152326 7.363645 6.486550 5.104355
50 H 6.654338 7.709134 7.681716 6.677621 5.429228
6 7 8 9 10
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13 C 2.352779 1.555665 2.644686 4.393729 2.971549
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17 C 4.734520 5.850077 6.854278 6.604504 6.559447
18 C 4.821956 4.634704 5.163313 6.773711 4.446122
19 O 5.795259 6.826242 7.918016 7.760973 7.643209
20 O 5.879590 5.672458 6.293119 7.938370 5.629179
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23 H 3.814647 5.304690 6.086288 4.732559 6.123097
24 H 3.365654 4.729158 4.995611 2.840261 5.201300
25 C 2.535144 1.549500 2.515991 3.596414 3.856826
26 H 3.143600 3.732170 3.065624 1.095742 3.183045
27 H 3.673305 3.449581 2.249796 3.234919 1.086207
28 H 4.235663 3.933528 3.466853 5.079199 2.114706
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31 H 4.163920 5.294497 5.842685 5.521495 5.192025
32 H 5.819498 6.905653 7.552044 7.290677 6.851987
33 H 5.228207 6.560308 7.207128 6.373419 6.723607
34 H 5.167689 5.334461 5.450703 6.587582 4.279987
35 H 5.010878 5.439375 6.008724 6.866749 5.157822
36 H 3.488978 3.883092 4.285578 5.167470 3.424451
37 C 2.832047 2.492077 1.564018 1.554713 2.614056
38 H 3.407437 2.168877 1.098307 3.517836 2.111681
39 H 3.459121 2.157968 2.778046 4.398223 4.097200
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41 H 3.814672 3.443167 2.169400 2.149221 2.821959
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43 C 3.057762 2.552341 2.930960 3.022957 4.386451
44 H 3.266025 3.801503 3.496816 1.093684 4.259838
45 C 4.711767 3.808087 3.113203 3.793026 4.429404
46 H 2.818520 2.882073 3.442488 2.738577 4.745362
47 H 4.085326 3.494269 3.874876 4.013864 5.368307
48 H 5.302086 4.492602 3.474754 3.968158 4.544483
49 H 4.781574 3.596885 2.929645 4.343136 4.198279
50 H 5.418716 4.560511 4.103114 4.534132 5.480624
11 12 13 14 15
11 C 0.000000
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16 O 2.521014 1.443399 2.471299 2.877425 5.276151
17 C 6.083016 5.909345 5.341445 3.929418 1.371611
18 C 3.184742 2.521025 3.284812 3.071526 4.752276
19 O 7.067819 6.747947 6.173961 4.720823 2.199422
20 O 4.350642 3.556518 4.218461 3.903410 5.300542
21 C 5.803877 5.997527 5.710815 4.481820 2.481634
22 C 3.073054 3.052631 3.695221 3.192308 4.156320
23 H 6.289568 6.493800 5.648094 4.600212 2.681887
24 H 5.873450 6.428646 5.676951 5.207182 4.590666
25 C 4.315138 3.776559 2.570058 3.391358 5.554551
26 H 4.309103 5.247366 4.957041 5.234783 6.073394
27 H 2.104900 3.458485 4.034161 4.751316 6.505117
28 H 1.083042 2.242299 3.497880 4.013994 5.922411
29 H 2.103343 1.096421 2.097268 3.359120 6.183025
30 H 3.458240 2.153114 1.089323 2.043617 4.879266
31 H 4.806926 5.156002 4.998550 3.941748 2.669872
32 H 6.286977 6.485366 6.384982 5.175328 3.317954
33 H 6.490069 6.799668 6.418727 5.219865 2.984974
34 H 3.158951 3.499168 4.441816 4.160884 5.115031
35 H 4.119628 4.006338 4.407049 3.582859 3.798348
36 H 2.544237 2.739017 3.137089 2.615653 3.628320
37 C 3.824933 4.358377 3.942178 4.736121 6.463746
38 H 2.872568 3.010682 3.004874 4.303088 6.796318
39 H 4.464556 3.773337 2.813034 3.927230 6.390892
40 H 4.948723 4.198961 2.759178 3.203484 5.111022
41 H 4.140018 4.910918 4.775999 5.646543 7.378909
42 N 4.963650 5.153632 4.453151 5.307496 7.083695
43 C 5.200754 5.016441 3.935677 4.616531 6.316742
44 H 5.389206 5.965474 5.266257 5.548878 6.327198
45 C 5.472087 5.599170 5.115136 6.220253 8.316216
46 H 5.554164 5.447490 4.255270 4.600766 5.793409
47 H 6.154706 5.846977 4.733660 5.445081 7.138941
48 H 5.696566 6.068166 5.799698 6.916950 8.963779
49 H 5.056986 5.011779 4.657522 5.920578 8.302415
50 H 6.484448 6.483860 5.851395 6.905134 8.916824
16 17 18 19 20
16 O 0.000000
17 C 5.782581 0.000000
18 C 1.360534 4.967228 0.000000
19 O 6.429193 1.204287 5.507046 0.000000
20 O 2.188842 5.383926 1.208539 5.678415 0.000000
21 C 5.953281 1.507111 5.082755 2.396705 5.644805
22 C 2.495823 4.126146 1.507230 4.828001 2.381780
23 H 7.025174 3.041907 6.677171 3.992769 7.486118
24 H 7.382644 5.186525 7.400125 6.282401 8.443147
25 C 4.952640 6.806155 5.854060 7.687550 6.764426
26 H 6.498361 6.760606 6.902837 7.954040 8.095609
27 H 4.623399 7.060838 5.200709 8.189555 6.387270
28 H 2.717992 6.252405 3.068161 7.200321 4.170930
29 H 1.972324 6.961799 3.284347 7.770332 4.146414
30 H 2.748116 5.940934 3.683897 6.634084 4.386820
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32 H 6.233461 2.112856 5.184503 2.557266 5.580035
33 H 6.901384 2.132974 6.109015 2.917358 6.721591
34 H 2.972691 4.953666 2.119823 5.660547 2.868106
35 H 3.330427 3.475447 2.112883 4.005729 2.539448
36 H 2.721665 3.800239 2.186633 4.712843 3.247597
37 C 5.782191 7.429825 6.571026 8.549531 7.723771
38 H 4.416545 7.763646 5.510952 8.778235 6.566178
39 H 4.907272 7.616558 5.987808 8.454185 6.829926
40 H 5.157308 6.434313 5.931465 7.202094 6.724021
41 H 6.331542 8.253843 7.142799 9.402010 8.315485
42 N 6.565015 8.204622 7.468055 9.257112 8.549009
43 C 6.305614 7.559774 7.161367 8.512720 8.147427
44 H 7.281380 7.244635 7.801581 8.374615 8.948397
45 C 6.998323 9.442994 8.071118 10.474263 9.109141
46 H 6.680115 7.029958 7.363802 7.984122 8.355631
47 H 7.091261 8.430509 8.011284 9.322048 8.935758
48 H 7.485824 10.010362 8.541120 11.091444 9.621471
49 H 6.349500 9.425051 7.520530 10.413413 8.498012
50 H 7.847600 10.109197 8.935389 11.102181 9.932150
21 22 23 24 25
21 C 0.000000
22 C 3.875038 0.000000
23 H 3.021644 5.721493 0.000000
24 H 4.838260 6.476794 2.463741 0.000000
25 C 7.242678 6.112601 6.038618 5.374456 0.000000
26 H 6.256220 6.176412 4.898360 2.890479 4.558433
27 H 6.511284 4.723428 6.394193 5.207984 4.718956
28 H 5.788367 2.765201 6.708364 6.408111 5.393030
29 H 7.091314 4.037313 7.451004 7.202418 3.802599
30 H 6.506053 4.418068 6.406285 6.536059 2.593537
31 H 1.088299 3.180844 3.067785 4.372017 6.578579
32 H 1.088682 3.947710 4.072947 5.857792 8.133971
33 H 1.093148 4.865174 2.560855 4.437058 7.657932
34 H 4.429547 1.094086 6.403163 6.956290 6.807382
35 H 3.281479 1.088558 5.557185 6.700260 6.778290
36 H 3.489281 1.085501 4.867885 5.426757 5.340894
37 C 7.276310 6.319748 5.995766 4.354194 2.912246
38 H 7.749400 5.708145 7.138097 6.047433 2.673933
39 H 8.064643 6.466554 7.078177 6.410866 1.095697
40 H 7.083077 6.244743 5.822275 5.535536 1.094742
41 H 7.950074 6.846379 6.780601 4.947220 3.896009
42 N 8.262541 7.403387 6.655603 5.037765 2.531583
43 C 7.872991 7.212196 6.160044 4.974815 1.539264
44 H 7.038169 7.255598 5.021971 2.870308 4.023363
45 C 9.508394 8.191151 8.078631 6.468134 3.231084
46 H 7.351663 7.244276 5.333458 4.142511 2.158391
47 H 8.843723 8.175784 7.022218 5.866313 2.171438
48 H 9.924506 8.566083 8.548329 6.736766 4.183159
49 H 9.544778 7.816657 8.406795 7.026791 3.051928
50 H 10.273102 9.109473 8.638162 7.029968 3.661326
26 27 28 29 30
26 H 0.000000
27 H 2.860901 0.000000
28 H 4.880564 2.453105 0.000000
29 H 5.735408 3.773291 2.806396 0.000000
30 H 5.878898 4.962425 4.345401 2.281335 0.000000
31 H 5.367813 5.441176 4.778163 6.246095 5.893028
32 H 7.128596 7.108522 6.104509 7.577514 7.151899
33 H 6.230615 6.905883 6.512818 7.882751 7.245005
34 H 6.379246 4.621306 2.485543 4.368125 5.202591
35 H 6.827879 5.671569 3.828410 5.004048 5.057336
36 H 5.133942 3.963168 2.489440 3.813956 4.034520
37 C 2.168368 2.812191 4.715369 4.491239 4.608045
38 H 3.982582 2.806311 3.840386 2.697712 3.423354
39 H 5.291527 4.996467 5.532736 3.487304 2.539397
40 H 5.265219 5.586493 5.993177 4.332193 2.560544
41 H 2.298460 2.654827 4.888545 4.943388 5.455830
42 N 3.353219 4.217917 5.945740 5.109067 4.828147
43 C 4.079642 4.984070 6.255721 5.047621 4.117340
44 H 1.748824 4.234627 6.169125 6.342925 5.983010
45 C 4.485113 4.740189 6.426270 5.266443 5.309192
46 H 3.832137 5.271629 6.565634 5.674914 4.554825
47 H 5.062993 5.969101 7.223652 5.747804 4.706191
48 H 4.428339 4.614358 6.544599 5.728275 6.107121
49 H 5.011182 4.661918 6.012852 4.508243 4.720978
50 H 5.307460 5.818179 7.466261 6.119378 5.910011
31 32 33 34 35
31 H 0.000000
32 H 1.789263 0.000000
33 H 1.763769 1.765773 0.000000
34 H 3.666533 4.357690 5.351919 0.000000
35 H 2.856265 3.157957 4.343407 1.765190 0.000000
36 H 2.620767 3.839223 4.362735 1.767564 1.784588
37 C 6.379915 8.157228 7.488891 6.641994 7.130194
38 H 6.819047 8.484790 8.239728 5.996431 6.664113
39 H 7.366252 8.893300 8.561765 7.104679 7.210251
40 H 6.561761 7.983317 7.502968 7.068579 6.767582
41 H 6.995108 8.779656 8.136450 7.010066 7.716920
42 N 7.459401 9.202100 8.452099 7.840930 8.178550
43 C 7.201307 8.846076 8.097832 7.834001 7.873076
44 H 6.302906 8.029589 6.936642 7.651486 7.848163
45 C 8.658659 10.399172 9.772726 8.550182 9.058969
46 H 6.764411 8.376406 7.458785 7.914323 7.792595
47 H 8.218984 9.825419 9.058914 8.824645 8.826285
48 H 9.017369 10.788176 10.151343 8.800794 9.477319
49 H 8.679544 10.376278 9.927447 8.167248 8.726875
50 H 9.479555 11.201675 10.500544 9.530312 9.939552
36 37 38 39 40
36 H 0.000000
37 C 5.369469 0.000000
38 H 5.014912 2.152617 0.000000
39 H 5.813902 3.390862 2.486333 0.000000
40 H 5.524294 3.871806 3.706479 1.761461 0.000000
41 H 5.933045 1.093520 2.481763 4.199525 4.906393
42 N 6.479165 1.475705 2.647461 2.897370 3.449580
43 C 6.317271 2.445064 3.152389 2.181662 2.165132
44 H 6.189289 2.158273 4.270291 4.846644 4.621004
45 C 7.363990 2.463550 2.703985 3.080900 4.203339
46 H 6.285863 2.770224 3.935619 3.064800 2.417943
47 H 7.320118 3.373343 3.875639 2.463090 2.544143
48 H 7.734351 2.663732 3.071411 4.058055 5.199577
49 H 7.094092 2.864921 2.184745 2.563799 4.045172
50 H 8.278395 3.388648 3.694262 3.466148 4.467087
41 42 43 44 45
41 H 0.000000
42 N 2.069978 0.000000
43 C 3.358004 1.470562 0.000000
44 H 2.608558 2.519274 3.053760 0.000000
45 C 2.557618 1.461689 2.454888 3.842030 0.000000
46 H 3.735553 2.090689 1.094210 2.579614 3.346987
47 H 4.144653 2.089477 1.092455 3.862224 2.564038
48 H 2.286129 2.094432 3.387609 3.992563 1.092994
49 H 3.012436 2.172729 2.813339 4.612048 1.102147
50 H 3.538495 2.090670 2.689333 4.371058 1.092834
46 47 48 49 50
46 H 0.000000
47 H 1.751445 0.000000
48 H 4.145704 3.578477 0.000000
49 H 3.849383 2.929605 1.773211 0.000000
50 H 3.534915 2.340728 1.766831 1.770585 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.635129 -0.699010 -0.621389
2 6 0 -1.525493 -1.748904 -0.429709
3 6 0 -1.063122 -2.877531 0.259737
4 6 0 0.213475 -2.912824 0.820308
5 6 0 1.109589 -1.849474 0.618420
6 6 0 0.673434 -0.815939 -0.187256
7 6 0 1.462283 0.397113 -0.604475
8 6 0 2.319566 0.815110 0.615329
9 6 0 2.439411 -1.691485 1.325395
10 6 0 1.448255 1.335272 1.729855
11 6 0 0.391275 2.101829 1.451118
12 6 0 0.118043 2.492148 0.017083
13 6 0 0.307997 1.356226 -1.014133
14 8 0 -0.896724 0.527368 -1.167572
15 8 0 -2.791729 -1.688729 -1.005433
16 8 0 -1.085742 3.245282 -0.241941
17 6 0 -3.962568 -1.770616 -0.295681
18 6 0 -2.365936 2.917826 0.081987
19 8 0 -4.985920 -1.819453 -0.928667
20 8 0 -3.241938 3.562788 -0.444522
21 6 0 -3.904734 -1.793198 1.210151
22 6 0 -2.656498 1.874421 1.130138
23 1 0 -1.730465 -3.722157 0.384318
24 1 0 0.506279 -3.770390 1.416147
25 6 0 2.408327 0.097297 -1.794459
26 1 0 2.235783 -1.674695 2.401919
27 1 0 1.711078 1.114730 2.760452
28 1 0 -0.211546 2.544597 2.234407
29 1 0 0.886415 3.224635 -0.257156
30 1 0 0.467117 1.805655 -1.993582
31 1 0 -3.056352 -1.243906 1.613789
32 1 0 -4.840028 -1.382585 1.586780
33 1 0 -3.827627 -2.828871 1.551335
34 1 0 -2.687611 2.370868 2.104611
35 1 0 -3.645502 1.466013 0.930056
36 1 0 -1.921156 1.077220 1.175469
37 6 0 3.233903 -0.408277 0.952174
38 1 0 2.988146 1.633445 0.315987
39 1 0 2.885160 1.036747 -2.095486
40 1 0 1.830332 -0.259037 -2.653183
41 1 0 3.848966 -0.145403 1.817264
42 7 0 4.169196 -0.688846 -0.154267
43 6 0 3.468437 -0.953907 -1.419665
44 1 0 3.092160 -2.552318 1.155010
45 6 0 5.254470 0.282670 -0.276231
46 1 0 2.986416 -1.933539 -1.347058
47 1 0 4.213543 -1.034008 -2.214561
48 1 0 5.765690 0.375520 0.685365
49 1 0 4.945897 1.292575 -0.591830
50 1 0 5.979452 -0.083694 -1.007301
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000119 -0.000028 0.000353 Ang= -0.04 deg.
AccDes= 0.00D+00
guess.
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0
0
Inv3: Mode=1 IEnd= 29748603.
NFock= 10 Conv=0.63D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000128740 0.000068740 -0.000098807
2 6 -0.000063248 -0.000084061 0.000171750
3 6 0.000003964 -0.000114933 -0.000018438
4 6 -0.000031439 0.000111109 0.000029701
5 6 -0.000048550 -0.000013580 0.000111432
6 6 0.000044452 -0.000009382 -0.000033818
7 6 0.000053730 -0.000041718 0.000070802
8 6 -0.000036344 0.000016112 -0.000041783
9 6 -0.000023402 0.000066951 -0.000032337
10 6 -0.000015733 0.000005102 -0.000013553
11 6 -0.000027511 -0.000082065 0.000054219
12 6 0.000020895 0.000204409 0.000101994
13 6 0.000056929 0.000154201 -0.000172260
14 8 -0.000107914 -0.000155128 0.000070281
15 8 0.000281185 0.000288533 -0.000000327
16 8 0.000077369 -0.000160434 -0.000005905
17 6 -0.000334426 -0.000409552 -0.000018879
18 6 -0.000091065 0.000078094 -0.000060034
19 8 0.000005496 0.000172659 -0.000045168
20 8 0.000012177 -0.000045083 0.000003850
21 6 -0.000014800 -0.000036853 0.000081476
22 6 -0.000033928 0.000030990 0.000007029
23 1 0.000024316 0.000038718 -0.000019092
24 1 0.000030019 -0.000012315 -0.000031310
25 6 0.000034027 -0.000008477 -0.000003331
26 1 0.000021538 0.000002000 -0.000007151
27 1 0.000019650 -0.000022463 -0.000029951
28 1 0.000014108 0.000010775 0.000001832
29 1 -0.000016328 -0.000039497 -0.000014893
30 1 -0.000056811 0.000021434 0.000037688
31 1 0.000021995 -0.000027017 -0.000014586
32 1 0.000006097 0.000027264 0.000006576
33 1 0.000032746 -0.000004527 -0.000069741
34 1 0.000048686 -0.000019850 0.000024601
35 1 0.000017978 0.000027228 -0.000017621
36 1 -0.000012172 -0.000031318 -0.000041734
37 6 0.000004488 0.000058289 0.000069312
38 1 -0.000004155 0.000004562 0.000030546
39 1 -0.000011339 -0.000012645 0.000016786
40 1 -0.000020529 0.000025742 -0.000021449
41 1 0.000031618 -0.000034298 0.000006135
42 7 -0.000004597 -0.000002191 -0.000025307
43 6 -0.000002595 0.000000430 0.000021944
44 1 -0.000006183 -0.000027346 -0.000047283
45 6 0.000001023 0.000012235 -0.000001258
46 1 0.000009054 0.000013782 -0.000021963
47 1 -0.000022558 -0.000017800 -0.000015328
48 1 0.000017311 -0.000020908 0.000005860
49 1 -0.000010738 0.000010880 0.000012000
50 1 -0.000023226 -0.000016799 -0.000012509
-------------------------------------------------------------------
Berny optimization.
16
DE= -5.91D-06 DEPred=-4.87D-06 R= 1.21D+00
ITU= 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00106 0.00428 0.00535 0.00587 0.00751
Eigenvalues --- 0.00908 0.01009 0.01041 0.01307 0.01326
Eigenvalues --- 0.01417 0.01760 0.01897 0.01991 0.02222
Eigenvalues --- 0.02389 0.02502 0.02726 0.02762 0.02781
Eigenvalues --- 0.02829 0.02860 0.03077 0.03402 0.03513
Eigenvalues --- 0.03954 0.04172 0.04218 0.04365 0.04504
Eigenvalues --- 0.04675 0.04954 0.05013 0.05227 0.05257
Eigenvalues --- 0.05486 0.05634 0.05659 0.05823 0.05941
Eigenvalues --- 0.06602 0.06777 0.06837 0.06966 0.06982
Eigenvalues --- 0.07066 0.07256 0.07670 0.07708 0.07850
Eigenvalues --- 0.08080 0.08146 0.08677 0.08900 0.09691
Eigenvalues --- 0.09813 0.10244 0.10587 0.11177 0.12762
Eigenvalues --- 0.14167 0.15319 0.15615 0.15770 0.15913
Eigenvalues --- 0.15985 0.15988 0.15997 0.16000 0.16006
Eigenvalues --- 0.16040 0.16064 0.16172 0.16272 0.16408
Eigenvalues --- 0.16523 0.17836 0.19641 0.21590 0.22367
Eigenvalues --- 0.22626 0.23378 0.24043 0.24268 0.24393
Eigenvalues --- 0.24675 0.24978 0.25059 0.25167 0.26122
Eigenvalues --- 0.26643 0.26949 0.27287 0.27803 0.29045
Eigenvalues --- 0.29510 0.30286 0.30481 0.30655 0.30942
Eigenvalues --- 0.31371 0.31806 0.31873 0.31953 0.31986
Eigenvalues --- 0.32002 0.32035 0.32072 0.32109 0.32136
Eigenvalues --- 0.32186 0.32196 0.32219 0.32230 0.32235
Eigenvalues --- 0.32271 0.32336 0.32484 0.32910 0.33159
Eigenvalues --- 0.33345 0.33387 0.33701 0.34577 0.34833
Eigenvalues --- 0.35834 0.37604 0.37954 0.38849 0.41740
Eigenvalues --- 0.44526 0.46345 0.48702 0.50026 0.52231
Eigenvalues --- 0.53005 0.53575 0.54121 0.55345 0.56166
Eigenvalues --- 0.57447 0.58522 0.99945 1.00322
-0.01172
R1 2.62649 0.00011 0.00007 0.00018 0.00025 2.62675
R2 2.61471 0.00001 -0.00004 0.00003 -0.00001 2.61470
R3 2.58468 -0.00003 -0.00005 -0.00011 -0.00016 2.58452
R4 2.64759 -0.00002 -0.00007 -0.00004 -0.00011 2.64748
R5 2.63102 -0.00001 0.00004 0.00000 0.00003 2.63105
R6 2.63560 0.00010 -0.00005 0.00019 0.00014 2.63574
R7 2.04777 -0.00005 -0.00001 -0.00010 -0.00010 2.04766
R8 2.65538 -0.00001 -0.00011 0.00002 -0.00010 2.65528
R9 2.04944 -0.00004 0.00003 -0.00011 -0.00008 2.04936
R10 2.60997 0.00007 -0.00001 0.00015 0.00014 2.61011
R11 2.86167 0.00005 -0.00003 0.00014 0.00011 2.86178
R12 2.84581 0.00000 -0.00007 -0.00003 -0.00010 2.84571
R13 2.92607 0.00003 0.00000 0.00014 0.00014 2.92621
R14 2.93978 -0.00001 -0.00007 -0.00003 -0.00009 2.93969
R15 2.92813 -0.00002 0.00002 -0.00003 -0.00001 2.92812
R16 2.84836 0.00003 -0.00012 0.00007 -0.00005 2.84831
R17 2.95557 0.00001 0.00008 0.00004 0.00011 2.95568
R18 2.07550 -0.00002 0.00004 -0.00005 -0.00001 2.07549
R19 2.07065 -0.00002 0.00004 -0.00006 -0.00002 2.07063
R20 2.93798 -0.00003 -0.00003 -0.00013 -0.00015 2.93783
R21 2.06676 -0.00005 0.00001 -0.00013 -0.00012 2.06664
R22 2.52299 -0.00001 0.00003 -0.00001 0.00002 2.52301
R23 2.05263 -0.00003 0.00002 -0.00006 -0.00005 2.05259
R24 2.85559 -0.00003 -0.00011 -0.00011 -0.00022 2.85537
R25 2.04665 -0.00001 0.00001 -0.00006 -0.00005 2.04660
R26 2.92133 -0.00004 -0.00004 -0.00029 -0.00034 2.92099
R27 2.72763 0.00015 0.00018 0.00037 0.00055 2.72818
R28 2.07194 -0.00003 0.00003 -0.00009 -0.00006 2.07188
R29 2.77854 0.00015 0.00008 0.00042 0.00050 2.77905
R30 2.05852 -0.00006 0.00002 -0.00016 -0.00014 2.05838
R31 2.59197 0.00040 0.00032 0.00071 0.00103 2.59300
R32 2.57104 -0.00001 -0.00003 0.00004 0.00001 2.57105
R33 2.27577 -0.00017 -0.00008 -0.00016 -0.00024 2.27553
R34 2.84803 -0.00005 -0.00002 -0.00024 -0.00025 2.84778
R35 2.28381 0.00004 0.00000 0.00004 0.00003 2.28384
R36 2.84825 -0.00003 -0.00002 -0.00008 -0.00009 2.84816
R37 2.05659 -0.00002 0.00005 0.00004 0.00009 2.05668
R38 2.05731 -0.00003 0.00001 -0.00011 -0.00010 2.05721
R39 2.06575 -0.00008 -0.00006 -0.00019 -0.00025 2.06550
R40 2.06752 -0.00005 0.00001 -0.00014 -0.00013 2.06739
R41 2.05708 -0.00003 0.00002 -0.00010 -0.00008 2.05700
R42 2.05130 -0.00005 0.00003 -0.00008 -0.00005 2.05125
R43 2.07057 -0.00002 0.00001 -0.00006 -0.00005 2.07052
R44 2.06876 -0.00004 0.00002 -0.00010 -0.00008 2.06868
R45 2.90879 -0.00001 -0.00002 -0.00002 -0.00004 2.90875
R46 2.06645 -0.00005 0.00001 -0.00011 -0.00010 2.06636
R47 2.78868 -0.00004 -0.00002 -0.00008 -0.00010 2.78858
R48 2.77896 0.00000 0.00003 0.00001 0.00004 2.77900
R49 2.76219 -0.00002 0.00000 -0.00003 -0.00003 2.76216
R50 2.06776 -0.00003 0.00003 -0.00008 -0.00006 2.06770
R51 2.06444 -0.00003 0.00001 -0.00008 -0.00007 2.06437
R52 2.06546 -0.00003 0.00001 -0.00007 -0.00006 2.06540
R53 2.08276 -0.00002 0.00002 -0.00005 -0.00002 2.08273
R54 2.06516 -0.00003 0.00002 -0.00008 -0.00006 2.06509
A1 2.09294 0.00000 0.00004 -0.00002 0.00003 2.09296
A2 2.22667 -0.00003 -0.00005 -0.00014 -0.00018 2.22649
A3 1.96270 0.00003 0.00001 0.00013 0.00015 1.96284
A4 2.05439 -0.00001 -0.00010 0.00004 -0.00006 2.05433
A5 2.08626 -0.00008 -0.00017 -0.00028 -0.00045 2.08580
A6 2.13939 0.00009 0.00024 0.00027 0.00051 2.13990
A7 2.11793 0.00000 0.00004 -0.00003 0.00001 2.11794
A8 2.07285 0.00001 0.00012 0.00007 0.00019 2.07303
A9 2.09181 -0.00001 -0.00016 -0.00003 -0.00019 2.09162
A10 2.10230 0.00000 0.00002 0.00001 0.00002 2.10232
A11 2.08054 0.00000 0.00003 0.00001 0.00004 2.08059
A12 2.10034 -0.00001 -0.00005 -0.00002 -0.00007 2.10027
A13 2.03612 0.00000 -0.00001 0.00002 0.00001 2.03612
A14 2.17962 0.00003 -0.00001 0.00007 0.00006 2.17968
A15 2.06188 -0.00003 0.00003 -0.00015 -0.00012 2.06176
A16 2.14710 0.00000 -0.00006 -0.00004 -0.00010 2.14700
A17 1.91814 0.00000 0.00003 -0.00001 0.00002 1.91816
A18 2.21302 0.00000 0.00003 0.00002 0.00005 2.21307
A19 1.86420 0.00001 0.00001 0.00005 0.00006 1.86426
A20 1.75270 0.00001 0.00005 0.00015 0.00020 1.75290
A21 1.95706 0.00000 -0.00001 0.00009 0.00007 1.95713
A22 2.03960 -0.00002 0.00003 -0.00020 -0.00017 2.03943
A23 1.89568 0.00000 -0.00010 -0.00006 -0.00016 1.89552
A24 1.94989 0.00001 0.00003 0.00001 0.00003 1.94992
A25 1.93437 -0.00001 0.00003 0.00002 0.00005 1.93442
A26 1.85686 0.00000 0.00003 -0.00005 -0.00002 1.85684
A27 1.90018 0.00000 -0.00001 -0.00013 -0.00014 1.90004
A28 2.03603 0.00002 0.00011 0.00025 0.00036 2.03639
A29 1.87160 0.00000 -0.00004 0.00010 0.00006 1.87166
A30 1.86047 -0.00001 -0.00014 -0.00022 -0.00036 1.86011
A31 1.87242 0.00000 -0.00009 -0.00003 -0.00011 1.87231
A32 2.00732 0.00002 -0.00005 0.00006 0.00002 2.00734
A33 1.94902 -0.00001 0.00008 0.00006 0.00013 1.94915
A34 1.89459 -0.00001 0.00002 -0.00014 -0.00012 1.89447
A35 1.85046 0.00000 0.00001 0.00004 0.00004 1.85050
A36 1.88310 -0.00001 0.00003 0.00000 0.00003 1.88313
A37 2.09602 0.00000 0.00001 -0.00004 -0.00003 2.09599
A38 2.08476 0.00003 0.00000 0.00019 0.00018 2.08494
A39 2.10159 -0.00003 -0.00002 -0.00016 -0.00018 2.10142
A40 2.08240 0.00000 0.00005 -0.00014 -0.00008 2.08232
A41 2.12279 0.00000 -0.00007 -0.00001 -0.00007 2.12271
A42 2.07157 0.00000 0.00001 0.00005 0.00006 2.07163
A43 2.00537 0.00000 0.00000 -0.00021 -0.00021 2.00516
A44 2.04415 -0.00005 0.00008 0.00003 0.00010 2.04425
A45 1.85794 0.00003 0.00005 0.00028 0.00033 1.85827
A46 1.94569 0.00005 -0.00012 -0.00015 -0.00027 1.94542
A47 1.81104 -0.00002 0.00016 0.00034 0.00050 1.81154
A48 1.76297 -0.00002 -0.00016 -0.00020 -0.00036 1.76261
A49 1.94823 0.00002 0.00004 0.00010 0.00014 1.94837
A50 1.86281 -0.00001 0.00003 0.00003 0.00005 1.86286
A51 1.96357 -0.00001 0.00002 -0.00019 -0.00017 1.96340
A52 1.96400 0.00001 -0.00014 -0.00022 -0.00035 1.96365
A53 1.89080 -0.00001 0.00008 0.00020 0.00028 1.89108
A54 1.83219 0.00001 -0.00004 0.00006 0.00002 1.83222
A55 1.88291 -0.00003 0.00001 -0.00001 0.00000 1.88291
A56 2.16493 0.00011 0.00018 0.00013 0.00030 2.16523
A57 2.23501 0.00002 0.00009 0.00014 0.00024 2.23524
A58 2.04408 -0.00009 -0.00016 -0.00033 -0.00049 2.04359
A59 2.07734 0.00006 0.00001 0.00004 0.00005 2.07739
A60 2.16177 0.00003 0.00015 0.00029 0.00044 2.16220
A61 2.03742 0.00002 0.00000 0.00004 0.00003 2.03745
A62 2.11015 0.00001 -0.00005 0.00010 0.00005 2.11020
A63 2.13255 -0.00003 0.00009 -0.00012 -0.00004 2.13251
A64 1.97461 -0.00004 -0.00029 -0.00053 -0.00082 1.97379
A65 1.88287 0.00001 -0.00004 0.00015 0.00010 1.88298
A66 1.90577 0.00003 0.00045 0.00032 0.00077 1.90655
A67 1.92948 -0.00001 -0.00017 -0.00003 -0.00019 1.92929
A68 1.88330 0.00001 -0.00012 -0.00007 -0.00018 1.88312
A69 1.88595 0.00000 0.00019 0.00019 0.00038 1.88633
A70 1.88678 -0.00002 0.00013 -0.00013 0.00001 1.88679
A71 1.88289 -0.00002 0.00000 -0.00020 -0.00020 1.88269
A72 1.98980 0.00003 -0.00018 0.00019 0.00001 1.98982
A73 1.88401 0.00001 0.00002 0.00001 0.00003 1.88404
A74 1.89158 0.00000 0.00007 0.00006 0.00013 1.89171
A75 1.92581 0.00000 -0.00003 0.00006 0.00002 1.92584
A76 1.88682 0.00000 -0.00005 0.00001 -0.00004 1.88679
A77 1.92094 0.00000 0.00003 -0.00002 0.00000 1.92095
A78 1.94511 0.00000 0.00004 -0.00004 0.00000 1.94512
A79 1.86852 0.00000 0.00002 0.00000 0.00002 1.86853
A80 1.93127 -0.00001 0.00003 0.00005 0.00008 1.93135
A81 1.90957 0.00001 -0.00007 0.00001 -0.00006 1.90950
A82 1.98074 0.00001 0.00007 -0.00001 0.00006 1.98080
A83 1.88721 -0.00001 -0.00007 -0.00013 -0.00020 1.88702
A84 1.93666 0.00000 -0.00004 -0.00005 -0.00009 1.93657
A85 1.87123 0.00000 0.00009 0.00002 0.00011 1.87134
A86 1.92511 0.00000 -0.00004 0.00017 0.00013 1.92524
A87 1.85706 0.00000 0.00000 -0.00001 -0.00001 1.85704
A88 1.95780 0.00000 0.00001 0.00004 0.00005 1.95785
A89 1.98972 -0.00001 0.00002 -0.00005 -0.00004 1.98968
A90 1.98429 0.00000 -0.00006 0.00004 -0.00002 1.98426
A91 1.99831 0.00000 0.00003 0.00006 0.00009 1.99841
A92 1.90094 0.00001 0.00002 -0.00001 0.00002 1.90096
A93 1.92052 -0.00001 -0.00006 -0.00006 -0.00012 1.92040
A94 1.89040 0.00000 0.00002 -0.00004 -0.00002 1.89038
A95 1.89053 0.00000 -0.00001 -0.00001 -0.00002 1.89051
A96 1.85781 0.00000 -0.00001 0.00006 0.00005 1.85786
A97 1.90745 0.00000 0.00002 -0.00003 -0.00001 1.90744
A98 2.00981 0.00001 -0.00003 0.00004 0.00000 2.00981
A99 1.90240 -0.00001 0.00001 -0.00003 -0.00002 1.90237
A100 1.88077 0.00000 0.00003 -0.00004 -0.00001 1.88076
A101 1.88256 0.00000 -0.00002 0.00004 0.00002 1.88257
A102 1.87692 0.00000 0.00000 0.00002 0.00003 1.87694
D1 0.04802 0.00000 -0.00001 0.00010 0.00009 0.04811
D2 -3.01058 0.00000 0.00047 -0.00030 0.00017 -3.01041
D3 -3.04497 0.00001 -0.00022 0.00061 0.00039 -3.04458
D4 0.17961 0.00000 0.00025 0.00021 0.00046 0.18008
D5 -0.17864 0.00000 -0.00032 -0.00021 -0.00054 -0.17918
D6 3.06298 0.00000 -0.00034 0.00004 -0.00030 3.06268
D7 2.92128 -0.00001 -0.00014 -0.00065 -0.00080 2.92048
D8 -0.12028 -0.00001 -0.00016 -0.00040 -0.00056 -0.12085
D9 3.02431 0.00001 0.00065 0.00057 0.00122 3.02553
D10 -0.07171 0.00002 0.00045 0.00105 0.00150 -0.07021
D11 0.07934 0.00000 0.00030 -0.00006 0.00023 0.07958
D12 -3.09945 0.00000 0.00043 0.00006 0.00048 -3.09897
D13 3.13524 0.00000 -0.00021 0.00032 0.00011 3.13535
D14 -0.04356 0.00000 -0.00008 0.00044 0.00036 -0.04320
D15 -2.13800 0.00002 -0.00241 0.00323 0.00082 -2.13718
D16 1.09080 0.00002 -0.00190 0.00283 0.00093 1.09173
D17 -0.08541 0.00000 -0.00026 0.00013 -0.00014 -0.08555
D18 3.05404 0.00000 -0.00015 -0.00018 -0.00033 3.05371
D19 3.09379 -0.00001 -0.00040 0.00001 -0.00040 3.09339
D20 -0.04995 -0.00001 -0.00029 -0.00030 -0.00059 -0.05054
D21 -0.03681 0.00000 -0.00007 -0.00022 -0.00029 -0.03709
D22 2.98903 -0.00001 0.00001 -0.00092 -0.00091 2.98813
D23 3.10695 0.00000 -0.00018 0.00009 -0.00009 3.10686
D24 -0.15039 -0.00001 -0.00010 -0.00061 -0.00071 -0.15110
D25 0.16944 0.00000 0.00035 0.00027 0.00062 0.17007
D26 -3.08968 0.00000 0.00037 -0.00003 0.00034 -3.08934
D27 -2.86450 0.00001 0.00028 0.00090 0.00119 -2.86332
D28 0.15956 0.00001 0.00030 0.00060 0.00091 0.16047
D29 -1.00793 0.00000 -0.00040 -0.00016 -0.00056 -1.00849
D30 -3.11722 -0.00001 -0.00033 -0.00001 -0.00034 -3.11756
D31 1.01255 0.00000 -0.00040 -0.00010 -0.00050 1.01205
D32 2.01634 -0.00001 -0.00032 -0.00086 -0.00118 2.01517
D33 -0.09295 -0.00001 -0.00025 -0.00070 -0.00095 -0.09390
D34 -2.24635 -0.00001 -0.00032 -0.00080 -0.00112 -2.24748
D35 2.37692 0.00000 -0.00010 -0.00049 -0.00059 2.37634
D36 0.24105 0.00001 -0.00017 -0.00035 -0.00052 0.24053
D37 -1.83157 0.00000 -0.00022 -0.00049 -0.00070 -1.83227
D38 -0.65991 0.00000 -0.00011 -0.00022 -0.00033 -0.66024
D39 -2.79579 0.00001 -0.00018 -0.00008 -0.00026 -2.79605
D40 1.41478 0.00000 -0.00023 -0.00022 -0.00045 1.41433
D41 -1.18999 -0.00002 -0.00032 -0.00037 -0.00069 -1.19068
D42 1.03971 0.00000 -0.00014 -0.00008 -0.00022 1.03950
D43 3.03867 -0.00001 -0.00029 -0.00042 -0.00071 3.03796
D44 0.75428 -0.00001 -0.00024 -0.00025 -0.00049 0.75379
D45 2.98398 0.00001 -0.00005 0.00004 -0.00002 2.98396
D46 -1.30025 -0.00001 -0.00021 -0.00030 -0.00051 -1.30076
D47 2.97902 -0.00002 -0.00026 -0.00046 -0.00072 2.97830
D48 -1.07447 0.00001 -0.00008 -0.00017 -0.00025 -1.07472
D49 0.92449 -0.00001 -0.00023 -0.00052 -0.00074 0.92375
D50 1.87751 0.00002 0.00029 0.00076 0.00105 1.87856
D51 -0.27512 0.00000 0.00042 0.00095 0.00137 -0.27375
D52 -2.27566 0.00001 0.00044 0.00095 0.00140 -2.27426
D53 -0.12981 0.00001 0.00024 0.00069 0.00092 -0.12889
D54 -2.28244 0.00000 0.00036 0.00088 0.00124 -2.28120
D55 2.00021 0.00001 0.00038 0.00088 0.00127 2.00148
D56 -2.32783 0.00002 0.00032 0.00095 0.00126 -2.32657
D57 1.80272 0.00001 0.00044 0.00114 0.00158 1.80430
D58 -0.19782 0.00002 0.00047 0.00114 0.00161 -0.19621
D59 3.06165 0.00000 0.00003 -0.00004 -0.00001 3.06164
D60 1.02635 0.00000 0.00002 -0.00003 -0.00001 1.02635
D61 -1.09549 -0.00001 0.00007 0.00000 0.00007 -1.09542
D62 -1.16548 0.00000 -0.00002 0.00003 0.00001 -1.16547
D63 3.08240 0.00001 -0.00003 0.00004 0.00001 3.08241
D64 0.96056 0.00000 0.00001 0.00007 0.00008 0.96065
D65 1.10944 -0.00002 -0.00003 -0.00028 -0.00032 1.10913
D66 -0.92585 -0.00001 -0.00004 -0.00027 -0.00032 -0.92617
D67 -3.04770 -0.00003 0.00000 -0.00024 -0.00024 -3.04794
D68 -0.68527 0.00000 0.00001 -0.00001 0.00000 -0.68526
D69 2.49945 0.00001 0.00017 0.00044 0.00060 2.50005
D70 -2.81326 -0.00001 -0.00014 -0.00015 -0.00029 -2.81355
D71 0.37146 0.00000 0.00001 0.00030 0.00031 0.37177
D72 1.38662 -0.00001 0.00000 -0.00009 -0.00010 1.38653
D73 -1.71184 0.00001 0.00015 0.00035 0.00050 -1.71134
D74 -1.06137 -0.00001 0.00012 -0.00008 0.00004 -1.06133
D75 -3.13489 -0.00001 0.00002 -0.00002 0.00000 -3.13488
D76 1.11787 0.00000 0.00008 0.00010 0.00018 1.11806
D77 1.10672 0.00000 0.00027 0.00008 0.00035 1.10706
D78 -0.96680 0.00000 0.00017 0.00014 0.00031 -0.96649
D79 -2.99722 0.00000 0.00023 0.00026 0.00049 -2.99673
D80 -3.08719 0.00000 0.00019 0.00019 0.00038 -3.08682
D81 1.12248 0.00000 0.00008 0.00026 0.00034 1.12282
D82 -0.90795 0.00001 0.00015 0.00038 0.00052 -0.90743
D83 0.56756 0.00002 0.00005 0.00051 0.00056 0.56812
D84 2.65024 0.00001 0.00007 0.00036 0.00042 2.65066
D85 -1.61789 0.00001 0.00009 0.00044 0.00054 -1.61736
D86 -1.52956 0.00000 0.00018 0.00060 0.00078 -1.52878
D87 0.55311 0.00000 0.00020 0.00045 0.00064 0.55376
D88 2.56817 0.00000 0.00022 0.00053 0.00076 2.56893
D89 2.75564 0.00001 0.00015 0.00063 0.00077 2.75641
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46 H 7.353107 7.247743 5.333193 4.142052 2.158364
47 H 8.845098 8.178061 7.021937 5.865824 2.171308
48 H 9.925387 8.566270 8.547947 6.736294 4.183206
49 H 9.546082 7.816929 8.406658 7.026501 3.052048
50 H 10.274294 9.110577 8.637744 7.029287 3.661559
26 27 28 29 30
26 H 0.000000
27 H 2.861746 0.000000
28 H 4.881165 2.452863 0.000000
29 H 5.735379 3.773200 2.806174 0.000000
30 H 5.878165 4.962456 4.345258 2.282018 0.000000
31 H 5.370265 5.443504 4.780434 6.248038 5.893639
32 H 7.129976 7.112989 6.111707 7.584135 7.155954
33 H 6.226585 6.904345 6.513803 7.882245 7.242263
34 H 6.381287 4.620698 2.484021 4.367230 5.203236
35 H 6.829485 5.670863 3.826661 5.004022 5.058815
36 H 5.135357 3.962528 2.487553 3.814199 4.035968
37 C 2.168202 2.812869 4.715712 4.491344 4.608119
38 H 3.982138 2.806243 3.840100 2.697721 3.423907
39 H 5.291284 4.996148 5.531776 3.486018 2.539295
40 H 5.265025 5.586744 5.993172 4.331646 2.559865
41 H 2.298513 2.655251 4.888579 4.943286 5.455883
42 N 3.353304 4.218307 5.945699 5.108653 4.828139
43 C 4.079809 4.984517 6.255749 5.046994 4.116952
44 H 1.748791 4.235550 6.170105 6.343373 5.983176
45 C 4.485062 4.740027 6.425602 5.265722 5.309574
46 H 3.832620 5.272614 6.566338 5.674677 4.554253
47 H 5.063249 5.969303 7.223309 5.746708 4.705686
48 H 4.428198 4.613993 6.543758 5.727563 6.107461
49 H 5.011036 4.661483 6.011853 4.507364 4.721617
50 H 5.307454 5.818042 7.465597 6.118566 5.910414
31 32 33 34 35
31 H 0.000000
32 H 1.789140 0.000000
33 H 1.763585 1.765870 0.000000
34 H 3.672089 4.370684 5.359656 0.000000
35 H 2.859284 3.169125 4.350221 1.765118 0.000000
36 H 2.623725 3.846823 4.365517 1.767566 1.784545
37 C 6.382705 8.160248 7.485425 6.643308 7.132016
38 H 6.821180 8.489212 8.237024 5.996114 6.664684
39 H 7.368378 8.897178 8.558877 7.104866 7.212045
40 H 6.564473 7.986896 7.500301 7.070889 6.771455
41 H 6.997676 8.782602 8.133029 7.010524 7.717828
42 N 7.462415 9.205045 8.448567 7.842186 8.180864
43 C 7.204538 8.849149 8.094592 7.835978 7.876373
44 H 6.306591 8.031422 6.932979 7.654688 7.851774
45 C 8.661359 10.402490 9.769286 8.550189 9.060366
46 H 6.768199 8.379140 7.455638 7.917564 7.796977
47 H 8.222252 9.828486 9.055774 8.826281 8.829561
48 H 9.019807 10.791200 10.147678 8.800239 9.478010
49 H 8.681967 10.380145 9.924319 8.166567 8.727743
50 H 9.482462 11.204888 10.497071 9.530569 9.941420
36 37 38 39 40
36 H 0.000000
37 C 5.371306 0.000000
38 H 5.015656 2.152391 0.000000
39 H 5.815683 3.390938 2.485671 0.000000
40 H 5.527795 3.871794 3.705950 1.761418 0.000000
41 H 5.934005 1.093469 2.481445 4.199419 4.906264
42 N 6.481411 1.475653 2.646822 2.897550 3.449559
43 C 6.320359 2.445076 3.151597 2.181681 2.165037
44 H 6.192547 2.158179 4.270063 4.847319 4.621803
45 C 7.365429 2.463465 2.703334 3.081221 4.203411
46 H 6.289873 2.770345 3.935036 3.064773 2.417790
47 H 7.323110 3.373279 3.874578 2.462957 2.544003
48 H 7.735145 2.663539 3.070834 4.058262 5.199564
49 H 7.095098 2.864918 2.184171 2.564080 4.045242
50 H 8.280217 3.388515 3.693573 3.466624 4.467262
41 42 43 44 45
41 H 0.000000
42 N 2.069887 0.000000
43 C 3.357947 1.470583 0.000000
44 H 2.608268 2.519574 3.054648 0.000000
45 C 2.557354 1.461674 2.454872 3.842089 0.000000
46 H 3.735673 2.090672 1.094181 2.580837 3.346903
47 H 4.144503 2.089451 1.092420 3.863207 2.563894
48 H 2.285770 2.094388 3.387576 3.992278 1.092962
49 H 3.012191 2.172708 2.813232 4.612185 1.102134
50 H 3.538192 2.090614 2.689361 4.371163 1.092801
46 47 48 49 50
46 H 0.000000
47 H 1.751423 0.000000
48 H 4.145632 3.578387 0.000000
49 H 3.849262 2.929240 1.773170 0.000000
50 H 3.534776 2.340702 1.766789 1.770564 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.635100 -0.700019 -0.620951
2 6 0 -1.525005 -1.750542 -0.429614
3 6 0 -1.061819 -2.879322 0.258918
4 6 0 0.214977 -2.914228 0.819253
5 6 0 1.110446 -1.850312 0.617839
6 6 0 0.673700 -0.816643 -0.187474
7 6 0 1.461910 0.396816 -0.604527
8 6 0 2.319029 0.815207 0.615353
9 6 0 2.439872 -1.691356 1.325468
10 6 0 1.447613 1.335735 1.729587
11 6 0 0.390689 2.102242 1.450435
12 6 0 0.117889 2.492120 0.016321
13 6 0 0.307383 1.355610 -1.014066
14 8 0 -0.897766 0.526600 -1.165868
15 8 0 -2.791318 -1.690048 -1.005177
16 8 0 -1.085993 3.245400 -0.243450
17 6 0 -3.962766 -1.771648 -0.295345
18 6 0 -2.366194 2.919512 0.082050
19 8 0 -4.985734 -1.818009 -0.928897
20 8 0 -3.242155 3.563868 -0.445309
21 6 0 -3.905138 -1.796630 1.210323
22 6 0 -2.656816 1.878143 1.132137
23 1 0 -1.728353 -3.724599 0.382923
24 1 0 0.508343 -3.771838 1.414671
25 6 0 2.408288 0.097685 -1.794412
26 1 0 2.235544 -1.674133 2.401843
27 1 0 1.710447 1.116089 2.760347
28 1 0 -0.211730 2.545853 2.233521
29 1 0 0.886105 3.224619 -0.258195
30 1 0 0.465871 1.804046 -1.993990
31 1 0 -3.059199 -1.243745 1.614312
32 1 0 -4.842104 -1.390559 1.587570
33 1 0 -3.822881 -2.832122 1.550432
34 1 0 -2.686654 2.376190 2.105754
35 1 0 -3.646369 1.470504 0.933439
36 1 0 -1.922282 1.080269 1.178062
37 6 0 3.233814 -0.407894 0.952293
38 1 0 2.987627 1.633418 0.315723
39 1 0 2.884568 1.037447 -2.095243
40 1 0 1.830644 -0.258895 -2.653218
41 1 0 3.848630 -0.144591 1.817363
42 7 0 4.169332 -0.687912 -0.154029
43 6 0 3.468897 -0.952989 -1.419627
44 1 0 3.093187 -2.551840 1.155910
45 6 0 5.254232 0.284042 -0.275629
46 1 0 2.987451 -1.932897 -1.347377
47 1 0 4.214155 -1.032373 -2.214404
48 1 0 5.765106 0.377053 0.686100
49 1 0 4.945346 1.293828 -0.591259
50 1 0 5.979546 -0.082007 -1.006478
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000008 -0.000003 -0.000073 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 10 Conv=0.38D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000049255 0.000055892 -0.000047361
2 6 -0.000010402 -0.000087971 0.000064728
3 6 0.000000752 -0.000079669 -0.000009166
4 6 -0.000017647 0.000080067 0.000002816
5 6 -0.000026435 -0.000005887 0.000058397
6 6 0.000015228 -0.000031314 -0.000017539
7 6 0.000023171 0.000015282 0.000036245
8 6 -0.000003155 0.000022230 0.000007618
9 6 -0.000010222 0.000034908 -0.000034358
10 6 -0.000007889 0.000001814 -0.000021891
11 6 -0.000027740 -0.000008857 0.000007809
12 6 0.000031637 0.000034965 0.000034564
13 6 0.000004607 0.000062179 -0.000101712
14 8 -0.000030935 -0.000073395 0.000021773
15 8 0.000057136 0.000151709 -0.000001408
16 8 0.000044573 -0.000104479 0.000019822
17 6 -0.000104717 -0.000163891 0.000010276
18 6 -0.000018117 0.000084994 -0.000000895
19 8 -0.000001020 0.000046331 -0.000013885
20 8 0.000000097 -0.000018099 -0.000019573
21 6 0.000030279 0.000038564 -0.000006913
22 6 -0.000015431 0.000005798 0.000016965
23 1 0.000003181 0.000000192 -0.000009616
24 1 0.000010981 -0.000008806 -0.000005846
25 6 0.000002974 -0.000016628 -0.000005558
26 1 0.000010788 -0.000000239 -0.000004288
27 1 0.000004230 -0.000011779 -0.000004971
28 1 0.000000304 0.000001860 0.000007807
29 1 -0.000011312 -0.000002254 0.000007791
30 1 -0.000011866 0.000008433 0.000017287
31 1 0.000008633 -0.000010391 -0.000009705
32 1 0.000002077 0.000008096 0.000003242
33 1 0.000013093 -0.000003738 0.000000302
34 1 0.000008962 -0.000007838 0.000004807
35 1 0.000002274 0.000002506 -0.000002421
36 1 -0.000010284 -0.000016050 -0.000018911
37 6 0.000008937 0.000011458 0.000023130
38 1 -0.000011612 -0.000011682 0.000004085
39 1 -0.000000091 -0.000001935 0.000008196
40 1 -0.000005568 0.000006707 -0.000010071
41 1 0.000001376 -0.000008346 0.000009339
42 7 0.000013941 -0.000009268 -0.000014188
43 6 -0.000009912 0.000014733 0.000009105
44 1 -0.000003168 -0.000009126 -0.000010006
45 6 0.000001337 0.000003373 0.000001027
46 1 0.000003284 0.000004227 -0.000008691
47 1 -0.000008897 -0.000002983 0.000000252
48 1 0.000005035 -0.000006053 0.000001013
49 1 -0.000004928 0.000008732 0.000005777
50 1 -0.000006795 -0.000004375 -0.000005198
-------------------------------------------------------------------
Berny optimization.
16 17
DE= -1.49D-06 DEPred=-1.34D-06 R= 1.12D+00
ITU= 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00104 0.00416 0.00535 0.00583 0.00747
Eigenvalues --- 0.00879 0.01006 0.01026 0.01302 0.01335
Eigenvalues --- 0.01418 0.01749 0.01869 0.01948 0.02223
Eigenvalues --- 0.02380 0.02501 0.02726 0.02772 0.02786
Eigenvalues --- 0.02830 0.02873 0.03084 0.03389 0.03515
Eigenvalues --- 0.03952 0.04177 0.04219 0.04362 0.04530
Eigenvalues --- 0.04793 0.04953 0.05038 0.05219 0.05257
Eigenvalues --- 0.05430 0.05623 0.05657 0.05758 0.05918
Eigenvalues --- 0.06581 0.06780 0.06867 0.06966 0.06984
Eigenvalues --- 0.07018 0.07285 0.07670 0.07703 0.07859
Eigenvalues --- 0.08081 0.08194 0.08620 0.08785 0.09691
Eigenvalues --- 0.09815 0.10253 0.10655 0.11198 0.12787
Eigenvalues --- 0.14170 0.15423 0.15627 0.15773 0.15904
Eigenvalues --- 0.15981 0.15990 0.16000 0.16005 0.16014
Eigenvalues --- 0.16041 0.16064 0.16163 0.16236 0.16405
Eigenvalues --- 0.16484 0.17846 0.19658 0.21524 0.22287
Eigenvalues --- 0.22553 0.23360 0.23754 0.24300 0.24370
Eigenvalues --- 0.24568 0.25048 0.25064 0.25227 0.26115
Eigenvalues --- 0.26318 0.26896 0.27281 0.27799 0.28970
Eigenvalues --- 0.29528 0.30488 0.30504 0.30704 0.30950
Eigenvalues --- 0.31647 0.31842 0.31873 0.31956 0.31984
Eigenvalues --- 0.32021 0.32040 0.32073 0.32110 0.32163
Eigenvalues --- 0.32177 0.32204 0.32219 0.32229 0.32271
Eigenvalues --- 0.32304 0.32320 0.32387 0.32915 0.33204
Eigenvalues --- 0.33352 0.33391 0.33844 0.34728 0.34855
Eigenvalues --- 0.35778 0.36533 0.37983 0.40181 0.41619
Eigenvalues --- 0.44403 0.46356 0.48703 0.50184 0.51847
Eigenvalues --- 0.52974 0.53583 0.54501 0.55340 0.56529
Eigenvalues --- 0.57526 0.58755 0.99704 1.00354
-0.01533
R1 2.62675 0.00004 0.00010 0.00007 0.00017 2.62692
R2 2.61470 0.00000 -0.00002 -0.00003 -0.00005 2.61465
R3 2.58452 -0.00002 -0.00009 0.00003 -0.00007 2.58446
R4 2.64748 -0.00001 -0.00006 -0.00003 -0.00009 2.64739
R5 2.63105 -0.00007 -0.00003 -0.00012 -0.00015 2.63091
R6 2.63574 0.00007 0.00006 0.00010 0.00016 2.63591
R7 2.04766 -0.00001 -0.00001 -0.00002 -0.00003 2.04764
R8 2.65528 0.00000 -0.00004 -0.00003 -0.00007 2.65521
R9 2.04936 -0.00001 -0.00002 -0.00002 -0.00003 2.04932
R10 2.61011 0.00004 0.00006 0.00005 0.00011 2.61022
R11 2.86178 0.00003 0.00004 0.00008 0.00013 2.86191
R12 2.84571 0.00001 -0.00005 0.00004 -0.00001 2.84570
R13 2.92621 0.00001 0.00006 0.00000 0.00006 2.92627
R14 2.93969 0.00001 -0.00003 0.00006 0.00003 2.93971
R15 2.92812 -0.00001 0.00000 -0.00004 -0.00004 2.92808
R16 2.84831 0.00002 -0.00005 0.00006 0.00001 2.84832
R17 2.95568 0.00000 0.00006 -0.00004 0.00002 2.95570
R18 2.07549 -0.00002 0.00001 -0.00005 -0.00003 2.07546
R19 2.07063 -0.00001 0.00001 -0.00002 -0.00001 2.07062
R20 2.93783 -0.00001 -0.00006 -0.00005 -0.00011 2.93772
R21 2.06664 -0.00001 -0.00003 -0.00001 -0.00004 2.06660
R22 2.52301 0.00000 0.00002 -0.00001 0.00001 2.52302
R23 2.05259 -0.00001 -0.00001 -0.00001 -0.00002 2.05257
R24 2.85537 0.00002 -0.00010 0.00011 0.00000 2.85537
R25 2.04660 -0.00001 -0.00001 -0.00002 -0.00002 2.04658
R26 2.92099 -0.00005 -0.00013 -0.00015 -0.00028 2.92071
R27 2.72818 0.00005 0.00026 0.00001 0.00027 2.72845
R28 2.07188 -0.00001 -0.00002 -0.00001 -0.00003 2.07185
R29 2.77905 0.00005 0.00019 0.00008 0.00026 2.77931
R30 2.05838 -0.00001 -0.00003 -0.00001 -0.00004 2.05834
R31 2.59300 0.00010 0.00042 0.00008 0.00050 2.59350
R32 2.57105 -0.00003 0.00002 -0.00011 -0.00009 2.57095
R33 2.27553 -0.00005 -0.00011 -0.00002 -0.00013 2.27540
R34 2.84778 -0.00004 -0.00014 -0.00003 -0.00017 2.84760
R35 2.28384 0.00002 0.00001 0.00002 0.00003 2.28388
R36 2.84816 0.00002 0.00001 0.00001 0.00003 2.84818
R37 2.05668 0.00000 0.00010 -0.00006 0.00003 2.05671
R38 2.05721 -0.00001 -0.00002 -0.00001 -0.00003 2.05718
R39 2.06550 -0.00001 -0.00010 0.00004 -0.00006 2.06544
R40 2.06739 -0.00001 -0.00005 0.00000 -0.00004 2.06735
R41 2.05700 0.00000 -0.00002 0.00002 0.00000 2.05699
R42 2.05125 -0.00002 -0.00003 0.00000 -0.00003 2.05122
R43 2.07052 -0.00001 -0.00001 0.00000 -0.00001 2.07051
R44 2.06868 -0.00001 -0.00002 -0.00001 -0.00003 2.06866
R45 2.90875 0.00001 -0.00002 0.00004 0.00001 2.90876
R46 2.06636 -0.00001 -0.00002 0.00000 -0.00002 2.06633
R47 2.78858 -0.00001 -0.00003 -0.00001 -0.00005 2.78853
R48 2.77900 -0.00001 0.00002 -0.00005 -0.00003 2.77897
R49 2.76216 0.00000 -0.00001 0.00000 -0.00001 2.76216
R50 2.06770 -0.00001 -0.00001 -0.00001 -0.00002 2.06768
R51 2.06437 -0.00001 -0.00001 -0.00001 -0.00002 2.06436
R52 2.06540 -0.00001 -0.00001 -0.00001 -0.00002 2.06538
R53 2.08273 -0.00001 0.00000 -0.00002 -0.00002 2.08271
R54 2.06509 -0.00001 -0.00001 -0.00001 -0.00002 2.06507
A1 2.09296 0.00000 0.00003 -0.00001 0.00002 2.09298
A2 2.22649 -0.00003 -0.00012 -0.00003 -0.00014 2.22635
A3 1.96284 0.00003 0.00008 0.00004 0.00012 1.96296
A4 2.05433 0.00000 -0.00001 -0.00002 -0.00003 2.05430
A5 2.08580 -0.00001 -0.00023 0.00010 -0.00013 2.08568
A6 2.13990 0.00001 0.00026 -0.00007 0.00018 2.14008
A7 2.11794 0.00000 -0.00002 0.00003 0.00001 2.11796
A8 2.07303 0.00000 0.00011 -0.00005 0.00005 2.07309
A9 2.09162 0.00001 -0.00008 0.00002 -0.00006 2.09156
A10 2.10232 -0.00001 0.00003 -0.00002 0.00001 2.10233
A11 2.08059 0.00000 0.00001 -0.00004 -0.00002 2.08056
A12 2.10027 0.00001 -0.00004 0.00005 0.00001 2.10029
A13 2.03612 0.00000 0.00001 -0.00001 0.00000 2.03612
A14 2.17968 0.00002 0.00001 0.00005 0.00006 2.17974
A15 2.06176 -0.00002 -0.00006 -0.00004 -0.00009 2.06166
A16 2.14700 0.00000 -0.00005 0.00004 -0.00001 2.14699
A17 1.91816 0.00000 0.00000 0.00001 0.00000 1.91817
A18 2.21307 0.00000 0.00004 -0.00004 0.00000 2.21307
A19 1.86426 0.00000 0.00003 0.00002 0.00004 1.86430
A20 1.75290 0.00000 0.00006 -0.00003 0.00003 1.75293
A21 1.95713 0.00001 0.00002 -0.00003 -0.00001 1.95712
A22 2.03943 -0.00001 -0.00007 0.00000 -0.00007 2.03936
A23 1.89552 0.00000 -0.00007 0.00006 -0.00001 1.89551
A24 1.94992 0.00000 0.00004 -0.00002 0.00003 1.94995
A25 1.93442 -0.00001 0.00003 -0.00003 0.00000 1.93442
A26 1.85684 0.00000 -0.00002 0.00000 -0.00002 1.85682
A27 1.90004 0.00000 -0.00004 0.00002 -0.00002 1.90002
A28 2.03639 0.00001 0.00011 0.00004 0.00016 2.03655
A29 1.87166 0.00000 0.00002 -0.00013 -0.00010 1.87156
A30 1.86011 0.00000 -0.00013 0.00010 -0.00003 1.86009
A31 1.87231 0.00000 -0.00009 0.00001 -0.00008 1.87223
A32 2.00734 0.00001 0.00000 0.00004 0.00004 2.00738
A33 1.94915 -0.00001 0.00007 -0.00005 0.00002 1.94917
A34 1.89447 -0.00001 -0.00006 -0.00004 -0.00010 1.89438
A35 1.85050 0.00000 0.00002 0.00001 0.00003 1.85053
A36 1.88313 0.00000 0.00005 0.00002 0.00008 1.88321
A37 2.09599 0.00000 0.00004 0.00001 0.00005 2.09604
A38 2.08494 0.00001 0.00005 0.00002 0.00007 2.08501
A39 2.10142 -0.00001 -0.00009 -0.00003 -0.00012 2.10130
A40 2.08232 0.00000 0.00003 0.00003 0.00006 2.08238
A41 2.12271 0.00000 -0.00006 -0.00006 -0.00012 2.12259
A42 2.07163 0.00001 0.00001 0.00003 0.00005 2.07167
A43 2.00516 0.00000 -0.00003 -0.00004 -0.00007 2.00509
A44 2.04425 -0.00001 0.00003 0.00004 0.00007 2.04432
A45 1.85827 0.00000 0.00010 -0.00005 0.00005 1.85832
A46 1.94542 0.00001 -0.00011 -0.00010 -0.00021 1.94521
A47 1.81154 -0.00001 0.00022 0.00000 0.00022 1.81176
A48 1.76261 0.00001 -0.00020 0.00020 0.00000 1.76261
A49 1.94837 0.00001 0.00013 0.00006 0.00020 1.94857
A50 1.86286 0.00000 0.00001 0.00002 0.00003 1.86289
A51 1.96340 -0.00001 -0.00007 -0.00008 -0.00014 1.96326
A52 1.96365 -0.00001 -0.00028 -0.00002 -0.00030 1.96335
A53 1.89108 0.00000 0.00018 0.00002 0.00020 1.89128
A54 1.83222 0.00000 0.00000 -0.00001 -0.00001 1.83220
A55 1.88291 -0.00002 -0.00002 -0.00005 -0.00007 1.88284
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A57 2.23524 -0.00001 0.00018 -0.00005 0.00013 2.23537
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43 C 4.188607 5.153212 5.201516 4.409769 3.243167
44 H 4.526437 4.948334 4.263504 2.920395 2.170983
45 C 5.981032 7.079761 7.084199 6.068023 4.745998
46 H 3.894879 4.608435 4.457840 3.652778 2.718677
47 H 5.115130 6.053047 6.112627 5.360617 4.280482
48 H 6.620496 7.675794 7.575822 6.453873 5.160507
49 H 5.926280 7.152923 7.363932 6.486535 5.104472
50 H 6.654721 7.709520 7.681607 6.677041 5.428849
6 7 8 9 10
6 C 0.000000
7 C 1.505882 0.000000
8 C 2.452523 1.548517 0.000000
9 C 2.484686 3.006947 2.607910 0.000000
10 C 2.984645 2.515950 1.507266 3.211129 0.000000
11 C 3.359192 2.877321 2.464250 4.313507 1.335126
12 C 3.361449 2.565630 2.831381 4.960582 2.457824
13 C 2.352935 1.555630 2.644554 4.393697 2.971080
14 O 2.287190 2.429140 3.688332 4.718634 3.812785
15 O 3.665695 4.754430 5.917488 5.726866 5.882300
16 O 4.427115 3.838852 4.270802 6.266150 3.736345
17 C 4.735029 5.850217 6.854225 6.604926 6.559404
18 C 4.824721 4.636264 5.163856 6.775301 4.445738
19 O 5.794956 6.825154 7.916777 7.761159 7.641755
20 O 5.881818 5.673734 6.293684 7.939736 5.628982
21 C 4.885826 6.074459 6.775043 6.345720 6.222562
22 C 4.484057 4.709865 5.114348 6.225502 4.182316
23 H 3.814658 5.304637 6.086536 4.732577 6.124604
24 H 3.365630 4.729077 4.995913 2.840377 5.203146
25 C 2.535131 1.549476 2.515901 3.596697 3.856691
26 H 3.142844 3.731318 3.064694 1.095726 3.182605
27 H 3.674561 3.449950 2.249911 3.236360 1.086174
28 H 4.237238 3.933736 3.466726 5.080321 2.114577
29 H 4.047811 2.906889 2.936760 5.393776 2.799250
30 H 3.189571 2.214165 3.349763 5.208838 3.879149
31 H 4.166692 5.295784 5.843911 5.525094 5.192858
32 H 5.823124 6.910196 7.556487 7.292424 6.857305
33 H 5.221145 6.553541 7.200005 6.365064 6.717784
34 H 5.172742 5.336636 5.450736 6.590537 4.278746
35 H 5.016697 5.443118 6.010056 6.870185 5.156999
36 H 3.494602 3.886727 4.287000 5.170573 3.423813
37 C 2.832047 2.492185 1.564088 1.554573 2.614516
38 H 3.407400 2.168835 1.098287 3.517520 2.111614
39 H 3.459064 2.157928 2.777874 4.398427 4.096641
40 H 2.780156 2.182407 3.475010 4.272528 4.679563
41 H 3.814647 3.443134 2.169262 2.149086 2.822191
42 N 3.498095 2.951193 2.504968 2.487395 3.879612
43 C 3.057688 2.552287 2.930833 3.023354 4.386543
44 H 3.266673 3.802241 3.496973 1.093597 4.260324
45 C 4.711801 3.808365 3.113228 3.792933 4.429269
46 H 2.818540 2.882059 3.442531 2.739274 4.745899
47 H 4.085227 3.494127 3.874595 4.014268 5.368143
48 H 5.301922 4.492685 3.474595 3.967786 4.544153
49 H 4.781873 3.597405 2.929877 4.343204 4.198112
50 H 5.418752 4.560855 4.103147 4.534003 5.480498
11 12 13 14 15
11 C 0.000000
12 C 1.510996 0.000000
13 C 2.576281 1.545574 0.000000
14 O 3.314431 2.508205 1.470746 0.000000
15 O 5.525833 5.195668 4.344771 2.919465 0.000000
16 O 2.521415 1.443834 2.470977 2.876498 5.276249
17 C 6.083168 5.909905 5.341439 3.928453 1.372423
18 C 3.183962 2.521603 3.286349 3.072967 4.755513
19 O 7.066106 6.746359 6.172198 4.718378 2.199645
20 O 4.350188 3.557140 4.219707 3.904462 5.303121
21 C 5.805404 5.999545 5.711514 4.481014 2.481839
22 C 3.071461 3.053267 3.697896 3.195542 4.163568
23 H 6.291735 6.495595 5.648466 4.600077 2.682707
24 H 5.875762 6.430241 5.677182 5.206944 4.591050
25 C 4.314792 3.775926 2.570059 3.392855 5.554745
26 H 4.308725 5.246682 4.955825 5.232864 6.072269
27 H 2.104714 3.458215 4.033744 4.750051 6.505296
28 H 1.083003 2.242230 3.497454 4.012657 5.923375
29 H 2.103498 1.096374 2.097520 3.359308 6.183292
30 H 3.458071 2.153113 1.089228 2.043904 4.877718
31 H 4.806983 5.155856 4.998266 3.939567 2.670616
32 H 6.294081 6.493485 6.390907 5.179230 3.319751
33 H 6.486082 6.796370 6.413501 5.213901 2.981910
34 H 3.157257 3.499160 4.443624 4.163574 5.123404
35 H 4.118017 4.007177 4.410490 3.587188 3.808042
36 H 2.542759 2.740113 3.140320 2.618934 3.634428
37 C 3.825347 4.358496 3.942148 4.736056 6.463513
38 H 2.872509 3.010511 3.004842 4.303118 6.795923
39 H 4.463629 3.772110 2.812874 3.928579 6.390887
40 H 4.948492 4.198461 2.759323 3.205692 5.111555
41 H 4.140224 4.910822 4.775755 5.646080 7.378538
42 N 4.963648 5.153306 4.453107 5.308099 7.083692
43 C 5.200679 5.015976 3.935646 4.617788 6.317108
44 H 5.389924 5.966162 5.266918 5.549644 6.327987
45 C 5.471824 5.598733 5.115335 6.221143 8.316312
46 H 5.554604 5.447451 4.255342 4.602081 5.794041
47 H 6.154305 5.846149 4.733535 5.446598 7.139499
48 H 5.696147 6.067618 5.799652 6.917271 8.963521
49 H 5.056656 5.011355 4.657957 5.921742 8.302678
50 H 6.484197 6.483448 5.851760 6.906474 8.917155
16 17 18 19 20
16 O 0.000000
17 C 5.782886 0.000000
18 C 1.360490 4.970024 0.000000
19 O 6.426822 1.204091 5.507171 0.000000
20 O 2.188829 5.386098 1.208575 5.677740 0.000000
21 C 5.955775 1.506886 5.087179 2.396883 5.648895
22 C 2.495923 4.132633 1.507194 4.831992 2.381668
23 H 7.027284 3.044184 6.681949 3.995880 7.490278
24 H 7.384633 5.187949 7.403914 6.284413 8.446428
25 C 4.952064 6.806946 5.855605 7.687293 6.765687
26 H 6.498058 6.759781 6.902735 7.953037 8.095368
27 H 4.623619 7.061053 5.199745 8.188525 6.386528
28 H 2.718544 6.253435 3.066744 7.199347 4.170057
29 H 1.972373 6.962336 3.284212 7.768642 4.146485
30 H 2.747733 5.939934 3.685488 6.631156 4.388179
31 H 5.240894 2.177261 4.487165 3.241110 5.230161
32 H 6.242798 2.112755 5.195683 2.556382 5.591127
33 H 6.899965 2.133407 6.110763 2.921772 6.724187
34 H 2.972788 4.962283 2.119747 5.666886 2.868262
35 H 3.330277 3.484122 2.112600 4.011892 2.538754
36 H 2.721997 3.804852 2.186636 4.715178 3.247377
37 C 5.782708 7.430035 6.571995 8.549048 7.724670
38 H 4.416878 7.763644 5.511272 8.776859 6.566663
39 H 4.906104 7.617057 5.988505 8.453392 6.830487
40 H 5.156690 6.435521 5.933668 7.202327 6.725828
41 H 6.331945 8.253830 7.143086 9.401293 8.315830
42 N 6.565005 8.205172 7.469100 9.257059 8.549934
43 C 6.305297 7.560811 7.162978 8.513157 8.148761
44 H 7.282436 7.245795 7.803676 8.375904 8.950303
45 C 6.998250 9.443556 8.071716 10.474020 9.109782
46 H 6.680183 7.031374 7.366102 7.985243 8.357531
47 H 7.090522 8.431766 8.012698 9.322765 8.936910
48 H 7.485720 10.010487 8.541159 11.090801 9.621638
49 H 6.349431 9.425738 7.521008 10.413000 8.498606
50 H 7.847498 10.110050 8.936291 11.102370 9.933069
21 22 23 24 25
21 C 0.000000
22 C 3.882546 0.000000
23 H 3.022948 5.730044 0.000000
24 H 4.838827 6.483298 2.463636 0.000000
25 C 7.243282 6.115887 6.038452 5.374106 0.000000
26 H 6.254754 6.177010 4.898274 2.891431 4.558138
27 H 6.512086 4.721582 6.396533 5.210995 4.719187
28 H 5.791213 2.762077 6.711977 6.411671 5.392741
29 H 7.093278 4.037014 7.452669 7.204019 3.802161
30 H 6.505996 4.420622 6.405252 6.535167 2.592989
31 H 1.088366 3.182486 3.075307 4.379034 6.580579
32 H 1.088611 3.961163 4.072601 5.857920 8.138353
33 H 1.092984 4.869968 2.555564 4.429821 7.651352
34 H 4.440421 1.093994 6.413794 6.964452 6.809520
35 H 3.290171 1.088514 5.567301 6.707615 6.783011
36 H 3.494084 1.085457 4.875507 5.432911 5.345074
37 C 7.276210 6.321335 5.995680 4.354114 2.912323
38 H 7.749798 5.708384 7.138193 6.047449 2.673277
39 H 8.065153 6.468573 7.077998 6.410538 1.095664
40 H 7.083975 6.249231 5.822062 5.535052 1.094686
41 H 7.949819 6.846739 6.780674 4.947456 3.895915
42 N 8.262562 7.405491 6.655206 5.037188 2.531658
43 C 7.873434 7.215610 6.159719 4.974245 1.539251
44 H 7.038016 7.258983 5.022059 2.869851 4.024698
45 C 9.508549 8.192286 8.078328 6.467571 3.231353
46 H 7.352260 7.248863 5.333143 4.141930 2.158353
47 H 8.844277 8.179117 7.021881 5.865678 2.171319
48 H 9.924223 8.566222 8.547869 6.736141 4.183277
49 H 9.545335 7.817454 8.406849 7.026578 3.052253
50 H 10.273344 9.111155 8.637681 7.029076 3.661763
26 27 28 29 30
26 H 0.000000
27 H 2.861488 0.000000
28 H 4.880614 2.452636 0.000000
29 H 5.735205 3.773344 2.806035 0.000000
30 H 5.877607 4.962408 4.345263 2.282224 0.000000
31 H 5.370198 5.442584 4.778654 6.246018 5.891840
32 H 7.128897 7.113373 6.113198 7.585646 7.157291
33 H 6.221519 6.900354 6.511059 7.879259 7.239267
34 H 6.380382 4.619150 2.482327 4.366548 5.204148
35 H 6.828769 5.669642 3.825115 5.004135 5.060777
36 H 5.134574 3.961529 2.486344 3.814539 4.037516
37 C 2.168075 2.813162 4.715790 4.491855 4.608093
38 H 3.981689 2.806162 3.839975 2.698249 3.424020
39 H 5.291099 4.996129 5.531627 3.486220 2.539281
40 H 5.264951 5.586831 5.993131 4.331736 2.559560
41 H 2.298423 2.655549 4.888642 4.943813 5.455887
42 N 3.353416 4.218521 5.945690 5.109097 4.828062
43 C 4.079936 4.984711 6.255744 5.047320 4.116786
44 H 1.748790 4.235609 6.170084 6.343928 5.983388
45 C 4.485082 4.740213 6.425651 5.266377 5.309788
46 H 3.832887 5.272890 6.566401 5.674969 4.553985
47 H 5.063427 5.969467 7.223269 5.747012 4.705548
48 H 4.428148 4.614113 6.543743 5.728204 6.107639
49 H 5.011024 4.661703 6.012010 4.508153 4.722052
50 H 5.307518 5.818221 7.465661 6.119257 5.910695
31 32 33 34 35
31 H 0.000000
32 H 1.789061 0.000000
33 H 1.763563 1.765957 0.000000
34 H 3.671661 4.375153 5.360492 0.000000
35 H 2.857145 3.172226 4.350727 1.765067 0.000000
36 H 2.621579 3.848589 4.363641 1.767565 1.784519
37 C 6.382431 8.160296 7.480890 6.643024 7.132437
38 H 6.820000 8.489934 8.232936 5.995424 6.664960
39 H 7.367445 8.898132 8.555307 7.105165 7.213682
40 H 6.563977 7.987745 7.497077 7.071963 6.773840
41 H 6.997379 8.782562 8.128412 7.009782 7.717744
42 N 7.462218 9.205110 8.444112 7.842079 8.181749
43 C 7.204412 8.849421 8.090538 7.836437 7.877970
44 H 6.307206 8.030718 6.928264 7.654786 7.852479
45 C 8.660971 10.402854 9.764935 8.549844 9.061187
46 H 6.768475 8.379148 7.451604 7.918333 7.798756
47 H 8.222146 9.828796 9.051831 8.826755 8.831334
48 H 9.019352 10.791330 10.143077 8.799478 9.478318
49 H 8.681426 10.381002 9.920344 8.166299 8.728732
50 H 9.482198 11.205215 10.492748 9.530406 9.942540
36 37 38 39 40
36 H 0.000000
37 C 5.371633 0.000000
38 H 5.015920 2.152369 0.000000
39 H 5.816938 3.390960 2.485617 0.000000
40 H 5.529561 3.871814 3.705868 1.761383 0.000000
41 H 5.933934 1.093457 2.481416 4.199404 4.906256
42 N 6.482063 1.475628 2.646778 2.897565 3.449548
43 C 6.321539 2.445076 3.151524 2.181687 2.165043
44 H 6.192987 2.158170 4.270110 4.847842 4.622492
45 C 7.366065 2.463470 2.703481 3.081404 4.203506
46 H 6.291161 2.770348 3.934956 3.064758 2.417790
47 H 7.324379 3.373265 3.874513 2.462979 2.544010
48 H 7.735377 2.663478 3.070943 4.058393 5.199613
49 H 7.095929 2.865028 2.184476 2.564328 4.045407
50 H 8.281049 3.388491 3.693746 3.466929 4.467442
41 42 43 44 45
41 H 0.000000
42 N 2.069862 0.000000
43 C 3.357928 1.470566 0.000000
44 H 2.607998 2.519926 3.055327 0.000000
45 C 2.557296 1.461670 2.454890 3.842252 0.000000
46 H 3.735671 2.090644 1.094169 2.581664 3.346875
47 H 4.144467 2.089438 1.092410 3.863898 2.563889
48 H 2.285650 2.094375 3.387573 3.992170 1.092952
49 H 3.012205 2.172717 2.813270 4.612446 1.102122
50 H 3.538093 2.090608 2.689420 4.371362 1.092790
46 47 48 49 50
46 H 0.000000
47 H 1.751394 0.000000
48 H 4.145583 3.578391 0.000000
49 H 3.849283 2.929191 1.773138 0.000000
50 H 3.534744 2.340772 1.766761 1.770545 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634892 -0.700390 -0.621232
2 6 0 -1.524698 -1.751119 -0.429915
3 6 0 -1.061412 -2.879675 0.258820
4 6 0 0.215433 -2.914328 0.819273
5 6 0 1.110716 -1.850304 0.617867
6 6 0 0.673871 -0.816759 -0.187652
7 6 0 1.461911 0.396800 -0.604721
8 6 0 2.318782 0.815569 0.615243
9 6 0 2.439869 -1.690694 1.326004
10 6 0 1.447115 1.336394 1.729149
11 6 0 0.390117 2.102666 1.449605
12 6 0 0.117386 2.492085 0.015353
13 6 0 0.307282 1.355382 -1.014523
14 8 0 -0.897966 0.526198 -1.165934
15 8 0 -2.790969 -1.690564 -1.005375
16 8 0 -1.086965 3.244708 -0.244945
17 6 0 -3.962490 -1.772322 -0.295163
18 6 0 -2.366840 2.919437 0.082240
19 8 0 -4.985532 -1.818691 -0.928465
20 8 0 -3.243211 3.563431 -0.444922
21 6 0 -3.903908 -1.796929 1.210382
22 6 0 -2.656845 1.879087 1.133526
23 1 0 -1.727750 -3.725081 0.382868
24 1 0 0.508840 -3.771793 1.414848
25 6 0 2.408526 0.097697 -1.794397
26 1 0 2.234982 -1.672786 2.402255
27 1 0 1.709772 1.117241 2.760050
28 1 0 -0.212304 2.546502 2.232545
29 1 0 0.885257 3.224895 -0.259237
30 1 0 0.465756 1.803316 -1.994655
31 1 0 -3.059399 -1.241147 1.613434
32 1 0 -4.841779 -1.393548 1.588215
33 1 0 -3.818003 -2.831981 1.550824
34 1 0 -2.685705 2.377987 2.106712
35 1 0 -3.646734 1.471682 0.936029
36 1 0 -1.922625 1.080951 1.179516
37 6 0 3.233723 -0.407334 0.952532
38 1 0 2.987300 1.633796 0.315539
39 1 0 2.884705 1.037478 -2.095305
40 1 0 1.831086 -0.259083 -2.653239
41 1 0 3.848377 -0.143765 1.817621
42 7 0 4.169408 -0.687402 -0.153603
43 6 0 3.469238 -0.952761 -1.419270
44 1 0 3.093375 -2.551176 1.157322
45 6 0 5.254326 0.284535 -0.275135
46 1 0 2.987923 -1.932716 -1.346950
47 1 0 4.214631 -1.032182 -2.213902
48 1 0 5.764943 0.377758 0.686698
49 1 0 4.945547 1.294250 -0.591054
50 1 0 5.979840 -0.081665 -1.005694
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000064 0.000001 -0.000074 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 29805312.
NFock= 9 Conv=0.52D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002222 0.000016067 -0.000009672
2 6 0.000012517 -0.000034190 -0.000009208
3 6 0.000004227 -0.000014709 0.000012779
4 6 -0.000010175 0.000028987 0.000000170
5 6 -0.000008551 0.000002283 0.000013068
6 6 0.000002651 -0.000017118 -0.000001036
7 6 0.000000989 0.000018118 0.000011540
8 6 0.000008888 0.000011202 0.000009101
9 6 -0.000003021 0.000001885 -0.000010944
10 6 -0.000003424 -0.000008525 -0.000010437
11 6 -0.000021364 0.000009566 -0.000000027
12 6 0.000006274 -0.000008130 -0.000016979
13 6 0.000004815 0.000012494 -0.000032434
14 8 -0.000001786 -0.000018202 0.000008115
15 8 -0.000008582 0.000020555 0.000020010
16 8 0.000023452 -0.000035532 0.000034695
17 6 -0.000003261 -0.000009262 -0.000011914
18 6 -0.000000739 0.000060169 0.000003926
19 8 0.000001989 0.000009870 0.000003994
20 8 -0.000000634 -0.000012274 -0.000019016
21 6 0.000002752 0.000015016 -0.000027073
22 6 -0.000002408 -0.000012705 0.000019552
23 1 0.000001014 -0.000003121 -0.000003604
24 1 0.000002648 -0.000005492 0.000001471
25 6 0.000002091 -0.000009589 -0.000003064
26 1 0.000004334 0.000000060 -0.000000739
27 1 0.000001324 -0.000002157 -0.000000363
28 1 0.000001762 0.000002975 0.000003042
29 1 -0.000005813 0.000000345 0.000003219
30 1 -0.000000821 0.000000967 0.000003699
31 1 0.000000613 -0.000005289 0.000004903
32 1 -0.000000977 -0.000001887 0.000006604
33 1 -0.000000173 -0.000005693 0.000004127
34 1 -0.000001535 -0.000002403 0.000000407
35 1 0.000002545 0.000000310 -0.000001485
36 1 -0.000001853 -0.000002395 -0.000008041
37 6 0.000004446 -0.000001177 -0.000003330
38 1 -0.000001080 -0.000003731 0.000000403
39 1 -0.000000128 0.000000876 0.000002589
40 1 -0.000001351 0.000000987 -0.000002291
41 1 -0.000000960 -0.000000286 0.000004778
42 7 0.000009547 -0.000006358 -0.000006086
43 6 -0.000007357 0.000010094 0.000006580
44 1 -0.000001090 -0.000000874 0.000000707
45 6 -0.000003745 0.000000902 0.000002139
46 1 0.000000078 0.000000013 -0.000002681
47 1 -0.000003007 0.000000417 -0.000000295
48 1 -0.000000090 -0.000001760 0.000000059
49 1 -0.000001769 0.000000977 -0.000000362
50 1 -0.000001044 -0.000002274 -0.000000598
-------------------------------------------------------------------
Berny optimization.
16 17 18
DE= -3.65D-07 DEPred=-2.95D-07 R= 1.24D+00
ITU= 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00103 0.00443 0.00530 0.00566 0.00742
Eigenvalues --- 0.00858 0.00990 0.01019 0.01293 0.01338
Eigenvalues --- 0.01417 0.01675 0.01796 0.01920 0.02223
Eigenvalues --- 0.02389 0.02502 0.02718 0.02770 0.02783
Eigenvalues --- 0.02829 0.02876 0.03086 0.03424 0.03610
Eigenvalues --- 0.03936 0.04176 0.04224 0.04355 0.04509
Eigenvalues --- 0.04845 0.04957 0.05016 0.05217 0.05281
Eigenvalues --- 0.05369 0.05537 0.05656 0.05705 0.05878
Eigenvalues --- 0.06581 0.06791 0.06872 0.06965 0.06986
Eigenvalues --- 0.06989 0.07316 0.07670 0.07702 0.07848
Eigenvalues --- 0.08081 0.08152 0.08585 0.08866 0.09688
Eigenvalues --- 0.09815 0.10293 0.10645 0.11213 0.12820
Eigenvalues --- 0.14204 0.15350 0.15637 0.15753 0.15918
Eigenvalues --- 0.15955 0.15990 0.16000 0.16005 0.16016
Eigenvalues --- 0.16040 0.16061 0.16111 0.16227 0.16380
Eigenvalues --- 0.16519 0.17847 0.19640 0.21523 0.22276
Eigenvalues --- 0.22605 0.23407 0.23757 0.24301 0.24436
Eigenvalues --- 0.24520 0.25064 0.25101 0.25312 0.26091
Eigenvalues --- 0.26256 0.26918 0.27273 0.27795 0.29029
Eigenvalues --- 0.29537 0.30456 0.30588 0.30662 0.30966
Eigenvalues --- 0.31505 0.31694 0.31873 0.31956 0.31984
Eigenvalues --- 0.32018 0.32044 0.32075 0.32110 0.32149
Eigenvalues --- 0.32190 0.32205 0.32223 0.32231 0.32271
Eigenvalues --- 0.32288 0.32347 0.32391 0.32895 0.33212
Eigenvalues --- 0.33354 0.33394 0.33953 0.34706 0.34866
Eigenvalues --- 0.35718 0.36343 0.37969 0.40325 0.42130
Eigenvalues --- 0.44213 0.46350 0.48643 0.50077 0.51300
Eigenvalues --- 0.53015 0.53549 0.54485 0.55339 0.56278
Eigenvalues --- 0.57495 0.58715 0.99514 1.00383
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49 H 5.010912 4.661598 6.011863 4.507980 4.722047
50 H 5.307543 5.818215 7.465570 6.119059 5.910566
31 32 33 34 35
31 H 0.000000
32 H 1.789072 0.000000
33 H 1.763568 1.765929 0.000000
34 H 3.669872 4.372850 5.358443 0.000000
35 H 2.855865 3.170372 4.349242 1.765047 0.000000
36 H 2.619776 3.846787 4.361987 1.767546 1.784529
37 C 6.381475 8.159411 7.480064 6.643214 7.132541
38 H 6.818540 8.488572 8.231760 5.995576 6.664928
39 H 7.366257 8.897164 8.554674 7.105357 7.213653
40 H 6.563124 7.987166 7.496834 7.072168 6.773867
41 H 6.996379 8.781568 8.127431 7.009970 7.717854
42 N 7.461371 9.204394 8.443581 7.842248 8.181814
43 C 7.203694 8.848909 8.090285 7.836658 7.878070
44 H 6.306901 8.030436 6.927984 7.654971 7.852691
45 C 8.659915 10.401920 9.764237 8.549965 9.061181
46 H 6.768046 8.378922 7.451616 7.918570 7.798915
47 H 8.221473 9.828359 9.051717 8.826971 8.831420
48 H 9.018291 10.790336 10.142253 8.799635 9.478357
49 H 8.680144 10.379850 9.919473 8.166354 8.728645
50 H 9.481239 11.204407 10.492237 9.530503 9.942503
36 37 38 39 40
36 H 0.000000
37 C 5.371752 0.000000
38 H 5.015932 2.152364 0.000000
39 H 5.817012 3.390973 2.485628 0.000000
40 H 5.529691 3.871812 3.705857 1.761375 0.000000
41 H 5.934040 1.093453 2.481443 4.199431 4.906256
42 N 6.482168 1.475613 2.646728 2.897544 3.449536
43 C 6.321702 2.445071 3.151505 2.181684 2.165060
44 H 6.193182 2.158173 4.270124 4.847953 4.622622
45 C 7.366106 2.463436 2.703420 3.081421 4.203532
46 H 6.291368 2.770328 3.934929 3.064748 2.417802
47 H 7.324535 3.373249 3.874486 2.462975 2.544046
48 H 7.735443 2.663458 3.070966 4.058449 5.199644
49 H 7.095896 2.864961 2.184357 2.564430 4.045510
50 H 8.281073 3.388460 3.693641 3.466847 4.467402
41 42 43 44 45
41 H 0.000000
42 N 2.069837 0.000000
43 C 3.357910 1.470552 0.000000
44 H 2.607913 2.520031 3.055468 0.000000
45 C 2.557243 1.461662 2.454903 3.842308 0.000000
46 H 3.735632 2.090630 1.094164 2.581815 3.346879
47 H 4.144433 2.089419 1.092405 3.864037 2.563908
48 H 2.285612 2.094360 3.387566 3.992141 1.092949
49 H 3.012102 2.172711 2.813352 4.612489 1.102121
50 H 3.538059 2.090596 2.689386 4.371475 1.092785
46 47 48 49 50
46 H 0.000000
47 H 1.751394 0.000000
48 H 4.145550 3.578375 0.000000
49 H 3.849344 2.929312 1.773127 0.000000
50 H 3.534730 2.340735 1.766764 1.770544 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634754 -0.700714 -0.621346
2 6 0 -1.524392 -1.751621 -0.430072
3 6 0 -1.060922 -2.880111 0.258639
4 6 0 0.215941 -2.914572 0.819141
5 6 0 1.111020 -1.850373 0.617791
6 6 0 0.674012 -0.816884 -0.187747
7 6 0 1.461862 0.396832 -0.604746
8 6 0 2.318558 0.815793 0.615280
9 6 0 2.440065 -1.690407 1.326081
10 6 0 1.446688 1.336494 1.729114
11 6 0 0.389584 2.102581 1.449481
12 6 0 0.116939 2.491936 0.015169
13 6 0 0.307094 1.355245 -1.014605
14 8 0 -0.898081 0.525846 -1.165969
15 8 0 -2.790676 -1.691333 -1.005451
16 8 0 -1.087503 3.244366 -0.245350
17 6 0 -3.962128 -1.772440 -0.294957
18 6 0 -2.367290 2.919214 0.082162
19 8 0 -4.985246 -1.819159 -0.928077
20 8 0 -3.243714 3.563437 -0.444661
21 6 0 -3.903222 -1.795992 1.210585
22 6 0 -2.657309 1.878668 1.133265
23 1 0 -1.727158 -3.725599 0.382666
24 1 0 0.509452 -3.772012 1.414688
25 6 0 2.408595 0.097929 -1.794368
26 1 0 2.235016 -1.672413 2.402292
27 1 0 1.709276 1.117410 2.760043
28 1 0 -0.212957 2.546329 2.232370
29 1 0 0.884722 3.224852 -0.259340
30 1 0 0.465522 1.803084 -1.994782
31 1 0 -3.058592 -1.240014 1.613071
32 1 0 -4.840996 -1.392338 1.588357
33 1 0 -3.817335 -2.830836 1.551673
34 1 0 -2.686444 2.377442 2.106506
35 1 0 -3.647109 1.471175 0.935526
36 1 0 -1.922986 1.080650 1.179315
37 6 0 3.233705 -0.406925 0.952627
38 1 0 2.986924 1.634145 0.315600
39 1 0 2.884607 1.037796 -2.095260
40 1 0 1.831275 -0.258969 -2.653233
41 1 0 3.848258 -0.143266 1.817756
42 7 0 4.169507 -0.686774 -0.153443
43 6 0 3.469507 -0.952308 -1.419150
44 1 0 3.093760 -2.550781 1.157588
45 6 0 5.254233 0.285382 -0.274848
46 1 0 2.988388 -1.932354 -1.346851
47 1 0 4.214983 -1.031579 -2.213713
48 1 0 5.764788 0.378616 0.687014
49 1 0 4.945268 1.295069 -0.590672
50 1 0 5.979837 -0.080605 -1.005417
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000020 0.000005 -0.000060 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 8 Conv=0.40D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008765 0.000004096 0.000001451
2 6 0.000010906 -0.000004957 -0.000017861
3 6 0.000001053 0.000003612 0.000006763
4 6 -0.000001277 0.000002616 -0.000001699
5 6 -0.000000731 0.000002085 -0.000000544
6 6 -0.000002504 -0.000007264 -0.000001114
7 6 -0.000003294 0.000008409 -0.000000904
8 6 0.000003886 0.000001281 0.000006209
9 6 0.000001010 -0.000003367 -0.000000381
10 6 0.000001535 -0.000003706 -0.000002155
11 6 -0.000004577 0.000003926 -0.000001035
12 6 -0.000003990 -0.000007419 -0.000022352
13 6 -0.000000171 -0.000003367 -0.000000589
14 8 0.000006905 0.000001110 0.000001738
15 8 -0.000020144 -0.000008970 0.000015570
16 8 0.000010196 -0.000016032 0.000037783
17 6 0.000018648 0.000017313 -0.000006565
18 6 0.000001439 0.000033621 -0.000007477
19 8 -0.000001932 -0.000006662 0.000002159
20 8 -0.000001806 -0.000010086 -0.000013249
21 6 0.000000899 0.000002707 -0.000013218
22 6 0.000002439 -0.000003754 0.000007256
23 1 -0.000001127 -0.000003510 -0.000000335
24 1 -0.000000847 -0.000001224 0.000001607
25 6 -0.000000169 -0.000003181 -0.000000628
26 1 -0.000000918 0.000000110 -0.000000295
27 1 -0.000000201 0.000000887 0.000001051
28 1 0.000000075 0.000000495 0.000000707
29 1 -0.000001544 0.000005019 0.000000112
30 1 0.000001284 -0.000001111 -0.000001325
31 1 -0.000001522 0.000000546 0.000003493
32 1 -0.000000108 -0.000002075 0.000002204
33 1 -0.000001018 -0.000000761 0.000004604
34 1 -0.000000922 -0.000003296 -0.000000873
35 1 0.000002146 -0.000001541 0.000001952
36 1 0.000000635 0.000001463 -0.000000627
37 6 0.000000162 -0.000003016 -0.000006540
38 1 -0.000000412 -0.000001568 -0.000001855
39 1 0.000000388 0.000001206 0.000000325
40 1 0.000000042 -0.000000757 0.000000364
41 1 -0.000002305 0.000001332 0.000001076
42 7 0.000003723 -0.000001306 0.000000159
43 6 -0.000003478 0.000004870 0.000001139
44 1 -0.000000814 0.000000812 0.000001277
45 6 -0.000001488 -0.000000345 0.000001742
46 1 -0.000000772 -0.000000434 0.000000391
47 1 0.000000016 0.000000652 0.000001049
48 1 -0.000000929 0.000000755 0.000000002
49 1 -0.000000144 0.000000563 -0.000000622
50 1 0.000000523 0.000000224 0.000000061
-------------------------------------------------------------------
Berny optimization.
16 17 18 19
DE= -8.38D-08 DEPred=-5.26D-08 R= 1.59D+00
ITU= 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00105 0.00391 0.00442 0.00543 0.00751
Eigenvalues --- 0.00843 0.00985 0.01038 0.01196 0.01335
Eigenvalues --- 0.01347 0.01423 0.01769 0.01909 0.02224
Eigenvalues --- 0.02391 0.02502 0.02732 0.02763 0.02790
Eigenvalues --- 0.02828 0.02899 0.03081 0.03389 0.03502
Eigenvalues --- 0.03958 0.04175 0.04223 0.04389 0.04516
Eigenvalues --- 0.04705 0.04956 0.05029 0.05214 0.05270
Eigenvalues --- 0.05508 0.05649 0.05698 0.05826 0.05984
Eigenvalues --- 0.06604 0.06782 0.06850 0.06966 0.06982
Eigenvalues --- 0.07132 0.07238 0.07671 0.07704 0.07883
Eigenvalues --- 0.08081 0.08156 0.08686 0.08978 0.09701
Eigenvalues --- 0.09816 0.10282 0.10569 0.11178 0.12779
Eigenvalues --- 0.14169 0.15469 0.15620 0.15740 0.15915
Eigenvalues --- 0.15983 0.15991 0.16000 0.16007 0.16024
Eigenvalues --- 0.16039 0.16066 0.16184 0.16270 0.16394
Eigenvalues --- 0.16535 0.17862 0.19588 0.21579 0.22358
Eigenvalues --- 0.22657 0.23398 0.24081 0.24354 0.24410
Eigenvalues --- 0.24563 0.25020 0.25116 0.25201 0.26159
Eigenvalues --- 0.26745 0.27139 0.27359 0.27832 0.29013
Eigenvalues --- 0.29522 0.30413 0.30502 0.30702 0.30992
Eigenvalues --- 0.31596 0.31863 0.31921 0.31958 0.31984
Eigenvalues --- 0.32012 0.32038 0.32077 0.32112 0.32143
Eigenvalues --- 0.32189 0.32195 0.32220 0.32230 0.32257
Eigenvalues --- 0.32286 0.32343 0.32593 0.32851 0.33200
Eigenvalues --- 0.33356 0.33395 0.33823 0.34817 0.35199
Eigenvalues --- 0.36006 0.36591 0.38002 0.40368 0.41941
Eigenvalues --- 0.44423 0.46395 0.48643 0.50008 0.52436
Eigenvalues --- 0.53187 0.53502 0.54228 0.55351 0.55999
Eigenvalues --- 0.57359 0.58731 0.99590 1.00403
-0.00802
R1 2.62696 0.00000 0.00002 0.00001 0.00003 2.62698
R2 2.61464 0.00000 -0.00001 0.00000 -0.00002 2.61462
R3 2.58444 0.00000 -0.00001 0.00000 0.00000 2.58444
R4 2.64738 0.00000 0.00000 0.00000 0.00000 2.64738
R5 2.63084 0.00000 -0.00006 0.00001 -0.00005 2.63079
R6 2.63597 0.00000 0.00005 0.00000 0.00004 2.63601
R7 2.04763 0.00000 0.00000 0.00000 0.00001 2.04764
R8 2.65520 0.00000 -0.00001 -0.00001 -0.00001 2.65519
R9 2.04931 0.00000 -0.00001 0.00000 -0.00001 2.04930
R10 2.61026 0.00000 0.00003 0.00000 0.00003 2.61029
R11 2.86194 0.00000 0.00002 0.00000 0.00002 2.86196
R12 2.84572 0.00000 0.00002 0.00000 0.00002 2.84573
R13 2.92628 0.00000 0.00000 -0.00001 -0.00001 2.92627
R14 2.93974 0.00000 0.00003 0.00000 0.00003 2.93977
R15 2.92807 0.00000 -0.00001 0.00000 -0.00002 2.92805
R16 2.84836 0.00000 0.00004 0.00000 0.00004 2.84839
R17 2.95568 0.00000 -0.00002 0.00000 -0.00002 2.95565
R18 2.07545 0.00000 -0.00001 0.00000 -0.00001 2.07544
R19 2.07061 0.00000 -0.00001 0.00001 0.00000 2.07060
R20 2.93769 0.00000 -0.00001 0.00000 -0.00001 2.93768
R21 2.06660 0.00000 0.00000 0.00000 0.00000 2.06659
R22 2.52302 0.00000 -0.00001 0.00000 -0.00001 2.52301
R23 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256
R24 2.85541 0.00000 0.00005 -0.00001 0.00004 2.85546
R25 2.04657 0.00000 -0.00001 0.00000 -0.00001 2.04656
R26 2.92063 0.00000 -0.00006 0.00000 -0.00006 2.92056
R27 2.72848 -0.00001 0.00000 -0.00001 -0.00001 2.72847
R28 2.07183 0.00000 -0.00002 0.00001 0.00000 2.07182
R29 2.77941 0.00000 0.00007 0.00001 0.00008 2.77949
R30 2.05833 0.00000 0.00000 -0.00001 -0.00001 2.05833
R31 2.59360 -0.00002 0.00004 0.00000 0.00004 2.59364
R32 2.57089 -0.00002 -0.00006 -0.00003 -0.00009 2.57080
R33 2.27537 0.00001 -0.00002 0.00000 -0.00002 2.27535
R34 2.84759 0.00000 0.00000 0.00000 -0.00001 2.84758
R35 2.28390 0.00001 0.00002 0.00002 0.00004 2.28394
R36 2.84820 0.00000 0.00002 -0.00001 0.00002 2.84822
R37 2.05668 0.00000 -0.00003 0.00001 -0.00002 2.05666
R38 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717
R39 2.06544 0.00000 0.00001 0.00000 0.00002 2.06546
R40 2.06735 0.00000 0.00001 -0.00001 0.00000 2.06735
R41 2.05699 0.00000 0.00000 0.00001 0.00000 2.05699
R42 2.05119 0.00000 -0.00002 0.00000 -0.00002 2.05117
R43 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050
R44 2.06865 0.00000 0.00000 0.00000 -0.00001 2.06864
R45 2.90878 0.00000 0.00002 0.00000 0.00002 2.90880
R46 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633
R47 2.78850 0.00000 -0.00002 0.00001 -0.00001 2.78849
R48 2.77894 0.00000 -0.00003 -0.00001 -0.00003 2.77891
R49 2.76214 0.00000 -0.00001 0.00000 -0.00001 2.76213
R50 2.06767 0.00000 -0.00001 0.00000 0.00000 2.06767
R51 2.06435 0.00000 0.00000 0.00000 0.00000 2.06434
R52 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537
R53 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271
R54 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506
A1 2.09296 0.00000 -0.00001 0.00000 -0.00002 2.09295
A2 2.22632 0.00000 -0.00002 0.00001 -0.00001 2.22631
A3 1.96300 0.00000 0.00003 0.00000 0.00003 1.96303
A4 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430
A5 2.08575 0.00001 0.00008 0.00004 0.00012 2.08587
A6 2.14001 -0.00001 -0.00008 -0.00003 -0.00011 2.13990
A7 2.11797 0.00000 0.00001 0.00001 0.00002 2.11799
A8 2.07305 0.00000 -0.00004 -0.00001 -0.00005 2.07299
A9 2.09158 0.00000 0.00003 0.00000 0.00003 2.09161
A10 2.10231 0.00000 -0.00002 0.00000 -0.00003 2.10228
A11 2.08054 0.00000 -0.00002 0.00000 -0.00002 2.08052
A12 2.10033 0.00000 0.00004 0.00000 0.00004 2.10038
A13 2.03612 0.00000 0.00001 0.00000 0.00001 2.03613
A14 2.17976 0.00000 0.00002 0.00000 0.00001 2.17978
A15 2.06162 0.00000 -0.00003 0.00000 -0.00003 2.06159
A16 2.14700 0.00000 0.00001 0.00001 0.00002 2.14702
A17 1.91817 0.00000 0.00000 0.00001 0.00001 1.91818
A18 2.21305 0.00000 -0.00002 -0.00001 -0.00003 2.21303
A19 1.86433 0.00000 0.00002 -0.00001 0.00000 1.86433
A20 1.75295 0.00000 0.00001 0.00000 0.00000 1.75296
A21 1.95712 0.00000 0.00000 0.00001 0.00000 1.95713
A22 2.03931 0.00000 -0.00004 0.00000 -0.00004 2.03927
A23 1.89553 0.00000 0.00003 0.00001 0.00004 1.89557
A24 1.94994 0.00000 -0.00001 0.00000 -0.00001 1.94993
A25 1.93442 0.00000 0.00000 -0.00002 -0.00002 1.93439
A26 1.85680 0.00000 -0.00002 0.00001 -0.00001 1.85679
A27 1.90000 0.00000 -0.00001 0.00001 0.00000 1.90000
A28 2.03658 0.00000 0.00001 0.00000 0.00002 2.03660
A29 1.87155 0.00000 -0.00001 -0.00001 -0.00002 1.87153
A30 1.86010 0.00000 0.00003 0.00002 0.00004 1.86014
A31 1.87221 0.00000 -0.00002 0.00000 -0.00002 1.87219
A32 2.00741 0.00000 0.00002 0.00000 0.00003 2.00744
A33 1.94917 0.00000 -0.00001 0.00000 0.00000 1.94916
A34 1.89434 0.00000 -0.00003 0.00000 -0.00003 1.89432
A35 1.85054 0.00000 0.00000 -0.00001 0.00000 1.85054
A36 1.88323 0.00000 0.00002 0.00000 0.00002 1.88325
A37 2.09605 0.00000 0.00002 0.00000 0.00001 2.09607
A38 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502
A39 2.10127 0.00000 -0.00002 0.00001 -0.00001 2.10126
A40 2.08235 0.00000 -0.00002 -0.00002 -0.00005 2.08230
A41 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259
A42 2.07171 0.00000 0.00003 0.00002 0.00004 2.07175
A43 2.00507 0.00000 -0.00001 -0.00002 -0.00003 2.00504
A44 2.04438 0.00001 0.00004 0.00001 0.00006 2.04443
A45 1.85831 0.00000 -0.00003 -0.00002 -0.00004 1.85826
A46 1.94517 -0.00001 -0.00003 0.00000 -0.00003 1.94514
A47 1.81179 0.00000 0.00001 0.00001 0.00002 1.81181
A48 1.76260 0.00000 0.00001 0.00003 0.00003 1.76264
A49 1.94862 0.00000 0.00004 -0.00002 0.00003 1.94865
A50 1.86287 0.00000 -0.00001 0.00000 -0.00001 1.86286
A51 1.96322 0.00000 -0.00003 0.00001 -0.00002 1.96320
A52 1.96329 0.00000 -0.00005 0.00003 -0.00002 1.96327
A53 1.89135 0.00000 0.00005 -0.00001 0.00004 1.89139
A54 1.83219 0.00000 -0.00002 0.00000 -0.00002 1.83217
A55 1.88283 0.00000 -0.00001 0.00000 -0.00002 1.88281
A56 2.16498 -0.00001 -0.00009 0.00001 -0.00008 2.16490
A57 2.23539 0.00001 0.00001 0.00006 0.00007 2.23545
A58 2.04356 0.00000 -0.00001 0.00003 0.00002 2.04358
A59 2.07690 0.00000 -0.00005 -0.00001 -0.00005 2.07685
A60 2.16272 0.00000 0.00006 -0.00002 0.00004 2.16276
A61 2.03737 0.00000 -0.00004 0.00004 0.00000 2.03737
A62 2.11052 0.00001 0.00012 0.00000 0.00012 2.11065
A63 2.13229 -0.00001 -0.00008 -0.00003 -0.00010 2.13219
A64 1.97342 0.00000 0.00005 0.00000 0.00005 1.97348
A65 1.88309 0.00000 0.00001 0.00002 0.00003 1.88312
A66 1.90674 0.00000 -0.00009 -0.00002 -0.00010 1.90664
A67 1.92920 0.00000 0.00004 0.00002 0.00006 1.92926
A68 1.88313 0.00000 0.00003 -0.00003 0.00000 1.88313
A69 1.88648 0.00000 -0.00006 0.00001 -0.00004 1.88644
A70 1.88680 0.00000 0.00000 0.00001 0.00001 1.88681
A71 1.88256 0.00000 -0.00002 -0.00003 -0.00005 1.88251
A72 1.98994 0.00000 0.00003 0.00000 0.00003 1.98997
A73 1.88396 0.00000 -0.00002 -0.00001 -0.00003 1.88393
A74 1.89175 0.00000 -0.00001 0.00003 0.00002 1.89176
A75 1.92586 0.00000 0.00003 -0.00001 0.00002 1.92588
A76 1.88685 0.00000 0.00002 0.00000 0.00002 1.88687
A77 1.92094 0.00000 0.00000 -0.00001 -0.00001 1.92093
A78 1.94507 0.00000 -0.00002 0.00000 -0.00002 1.94505
A79 1.86851 0.00000 0.00000 0.00000 0.00000 1.86850
A80 1.93134 0.00000 -0.00001 0.00000 -0.00002 1.93133
A81 1.90954 0.00000 0.00002 0.00001 0.00002 1.90956
A82 1.98072 0.00000 -0.00001 -0.00002 -0.00003 1.98069
A83 1.88703 0.00000 0.00003 0.00001 0.00004 1.88708
A84 1.93655 0.00000 -0.00002 0.00002 0.00000 1.93655
A85 1.87124 0.00000 -0.00004 0.00000 -0.00004 1.87120
A86 1.92544 0.00000 0.00004 -0.00002 0.00002 1.92546
A87 1.85704 0.00000 -0.00001 0.00001 0.00000 1.85704
A88 1.95791 0.00000 0.00002 0.00000 0.00002 1.95793
A89 1.98970 0.00000 -0.00001 0.00002 0.00001 1.98971
A90 1.98435 0.00000 0.00004 0.00001 0.00005 1.98439
A91 1.99840 0.00000 -0.00002 0.00000 -0.00002 1.99838
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42 N 3.498090 2.951092 2.504913 2.487426 3.879629
43 C 3.057704 2.552252 2.930846 3.023375 4.386586
44 H 3.266769 3.802293 3.496969 1.093594 4.260284
45 C 4.711828 3.808327 3.113207 3.792917 4.429309
46 H 2.818520 2.881999 3.442502 2.739271 4.745890
47 H 4.085237 3.494104 3.874615 4.014281 5.368196
48 H 5.301995 4.492740 3.474705 3.967743 4.544356
49 H 4.781949 3.597434 2.929801 4.343143 4.198036
50 H 5.418699 4.560700 4.103061 4.534032 5.480492
11 12 13 14 15
11 C 0.000000
12 C 1.511043 0.000000
13 C 2.576211 1.545495 0.000000
14 O 3.314243 2.508153 1.470845 0.000000
15 O 5.525671 5.195793 4.345017 2.919634 0.000000
16 O 2.521547 1.443845 2.470859 2.876412 5.276462
17 C 6.081536 5.908618 5.340595 3.927585 1.372494
18 C 3.183635 2.521589 3.286837 3.073767 4.756704
19 O 7.064677 6.745356 6.171699 4.717851 2.199675
20 O 4.349745 3.557280 4.220842 3.906224 5.305556
21 C 5.802086 5.996658 5.709322 4.479018 2.481816
22 C 3.071372 3.053263 3.697868 3.195368 4.163570
23 H 6.291638 6.495636 5.648511 4.600025 2.682378
24 H 5.875942 6.430454 5.677306 5.207008 4.590896
25 C 4.314836 3.775873 2.570049 3.392977 5.555000
26 H 4.308473 5.246459 4.955587 5.232617 6.071993
27 H 2.104679 3.458196 4.033631 4.749818 6.504951
28 H 1.082993 2.242314 3.497390 4.012425 5.923103
29 H 2.103488 1.096362 2.097487 3.359357 6.183486
30 H 3.458106 2.153117 1.089219 2.043958 4.877930
31 H 4.803329 5.152512 4.995454 3.937037 2.670583
32 H 6.290159 6.490006 6.388305 5.176962 3.319813
33 H 6.482796 6.793715 6.411670 5.212272 2.981755
34 H 3.157709 3.499808 4.444021 4.163582 5.122981
35 H 4.117874 4.006878 4.410045 3.586512 3.807681
36 H 2.542522 2.739872 3.140053 2.618503 3.634315
37 C 3.825397 4.358468 3.942095 4.736057 6.463534
38 H 2.872479 3.010349 3.004711 4.303063 6.795952
39 H 4.463707 3.772043 2.812851 3.928696 6.391153
40 H 4.948493 4.198395 2.759325 3.205836 5.111872
41 H 4.140341 4.910849 4.775733 5.646083 7.378509
42 N 4.963648 5.153190 4.453009 5.308118 7.083807
43 C 5.200728 5.015936 3.935648 4.617924 6.317363
44 H 5.389927 5.966207 5.267000 5.549767 6.328066
45 C 5.471845 5.598622 5.115270 6.221205 8.316469
46 H 5.554617 5.447420 4.255353 4.602218 5.794291
47 H 6.154361 5.846103 4.733548 5.446766 7.139810
48 H 5.696341 6.067684 5.799705 6.917397 8.963654
49 H 5.056581 5.011195 4.657933 5.921864 8.302922
50 H 6.484139 6.483207 5.851565 6.906439 8.917280
16 17 18 19 20
16 O 0.000000
17 C 5.781572 0.000000
18 C 1.360407 4.969446 0.000000
19 O 6.425740 1.204065 5.506774 0.000000
20 O 2.188755 5.386692 1.208607 5.678610 0.000000
21 C 5.952902 1.506875 5.084827 2.396924 5.647466
22 C 2.496049 4.130868 1.507213 4.830259 2.381590
23 H 7.027435 3.044795 6.682896 3.996083 7.492134
24 H 7.384978 5.188154 7.404844 6.284438 8.447994
25 C 4.951914 6.806668 5.856082 7.687354 6.766900
26 H 6.497953 6.759009 6.902797 7.952294 8.095678
27 H 4.623708 7.059482 5.199433 8.187074 6.386038
28 H 2.718795 6.251528 3.066144 7.197574 4.169054
29 H 1.972393 6.961142 3.284086 7.767780 4.146431
30 H 2.747577 5.939159 3.686005 6.630775 4.389501
31 H 5.237763 2.177274 4.484699 3.241169 5.228572
32 H 6.239222 2.112777 5.192431 2.556512 5.588625
33 H 6.897318 2.133283 6.108557 2.921640 6.722862
34 H 2.973703 4.959858 2.119766 5.664407 2.867608
35 H 3.330006 3.482152 2.112548 4.009753 2.538811
36 H 2.721863 3.803177 2.186676 4.713607 3.247567
37 C 5.782715 7.429408 6.572203 8.548606 7.725175
38 H 4.416693 7.762634 5.511107 8.776127 6.566651
39 H 4.905890 7.616640 5.988815 8.453351 6.831432
40 H 5.156501 6.435481 5.934298 7.202657 6.727418
41 H 6.332026 8.253062 7.143183 9.400684 8.316052
42 N 6.564868 8.204822 7.469321 9.256947 8.550605
43 C 6.305200 7.560763 7.163468 8.513398 8.149946
44 H 7.282551 7.245693 7.804179 8.375886 8.951303
45 C 6.998086 9.443093 8.071776 10.473840 9.110168
46 H 6.680128 7.031558 7.366734 7.985668 8.358961
47 H 7.090388 8.431862 8.013189 9.323193 8.938154
48 H 7.485764 10.009941 8.541271 11.090502 9.621933
49 H 6.349200 9.425175 7.520943 10.412771 8.498823
50 H 7.847168 10.109700 8.936289 11.102319 9.933477
21 22 23 24 25
21 C 0.000000
22 C 3.879202 0.000000
23 H 3.024633 5.730263 0.000000
24 H 4.839364 6.483816 2.463697 0.000000
25 C 7.241959 6.115921 6.038517 5.374128 0.000000
26 H 6.253250 6.177015 4.898297 2.891694 4.558048
27 H 6.509029 4.721529 6.396328 5.211080 4.719236
28 H 5.787510 2.761949 6.711821 6.411847 5.392774
29 H 7.090409 4.037003 7.452666 7.204103 3.802059
30 H 6.503920 4.420553 6.405173 6.535153 2.592886
31 H 1.088338 3.179390 3.077134 4.379706 6.578507
32 H 1.088608 3.956981 4.074279 5.858509 8.136712
33 H 1.092994 4.866694 2.557414 4.430323 7.650512
34 H 4.436135 1.093993 6.413528 6.964688 6.809921
35 H 3.287211 1.088512 5.567481 6.708158 6.782654
36 H 3.490912 1.085430 4.875760 5.433480 5.344957
37 C 7.274536 6.321473 5.995749 4.354234 2.912331
38 H 7.747351 5.708288 7.138186 6.047559 2.673341
39 H 8.063540 6.468557 7.078054 6.410578 1.095661
40 H 7.083017 6.249229 5.822110 5.535018 1.094677
41 H 7.947940 6.846913 6.780704 4.947549 3.895945
42 N 8.261255 7.405555 6.655324 5.037271 2.531620
43 C 7.872521 7.215721 6.159856 4.974257 1.539269
44 H 7.037362 7.259218 5.022224 2.869887 4.024880
45 C 9.506941 8.192305 8.078434 6.467636 3.231403
46 H 7.351808 7.249014 5.333298 4.141884 2.158351
47 H 8.843526 8.179209 7.022026 5.865648 2.171348
48 H 9.922511 8.566391 8.547943 6.736172 4.183376
49 H 9.543432 7.817376 8.406978 7.026664 3.052473
50 H 10.271957 9.111080 8.637790 7.029141 3.661649
26 27 28 29 30
26 H 0.000000
27 H 2.861182 0.000000
28 H 4.880345 2.452580 0.000000
29 H 5.734816 3.773215 2.806092 0.000000
30 H 5.877349 4.962385 4.345309 2.282379 0.000000
31 H 5.368570 5.439348 4.774833 6.242643 5.889110
32 H 7.127189 7.109815 6.108757 7.582138 7.154786
33 H 6.219908 6.897112 6.507244 7.876628 7.237626
34 H 6.380367 4.619397 2.482767 4.367262 5.204607
35 H 6.828867 5.669678 3.825084 5.003841 5.060172
36 H 5.134621 3.961447 2.486110 3.814279 4.037186
37 C 2.168004 2.813246 4.715833 4.491650 4.608024
38 H 3.981491 2.806216 3.839941 2.697932 3.423977
39 H 5.291004 4.996240 5.531700 3.486117 2.539211
40 H 5.264853 5.586825 5.993118 4.331673 2.559424
41 H 2.298325 2.655738 4.888757 4.943653 5.455877
42 N 3.353445 4.218590 5.945685 5.108816 4.827918
43 C 4.079929 4.984769 6.255781 5.047170 4.116701
44 H 1.748784 4.235496 6.170042 6.343814 5.983426
45 C 4.485042 4.740310 6.425664 5.266102 5.309731
46 H 3.832885 5.272873 6.566398 5.674832 4.553886
47 H 5.063432 5.969541 7.223314 5.746871 4.705480
48 H 4.428115 4.614376 6.543938 5.728109 6.107719
49 H 5.010842 4.661645 6.011908 4.507836 4.722109
50 H 5.307573 5.818311 7.465607 6.118849 5.910458
31 32 33 34 35
31 H 0.000000
32 H 1.789099 0.000000
33 H 1.763565 1.765908 0.000000
34 H 3.667868 4.369749 5.356032 0.000000
35 H 2.855005 3.168435 4.347832 1.765029 0.000000
36 H 2.618313 3.844908 4.360586 1.767547 1.784534
37 C 6.380291 8.158297 7.479379 6.643424 7.132474
38 H 6.816988 8.486979 8.230734 5.995844 6.664676
39 H 7.365067 8.896116 8.554191 7.105643 7.213250
40 H 6.562218 7.986519 7.496682 7.072276 6.773368
41 H 6.995135 8.780312 8.126593 7.010243 7.717887
42 N 7.460300 9.203481 8.443160 7.842447 8.181624
43 C 7.202773 8.848237 8.090105 7.836830 7.877780
44 H 6.306202 8.029899 6.927762 7.655011 7.852678
45 C 8.658720 10.400831 9.763695 8.550280 9.061007
46 H 6.767327 8.378508 7.451642 7.918640 7.798631
47 H 8.220596 9.827770 9.051646 8.827164 8.831086
48 H 9.017100 10.789192 10.141619 8.800068 9.478349
49 H 8.678837 10.378608 9.918821 8.166696 8.728435
50 H 9.480105 11.203433 10.491836 9.530758 9.942228
36 37 38 39 40
36 H 0.000000
37 C 5.371721 0.000000
38 H 5.015708 2.152382 0.000000
39 H 5.816755 3.390978 2.485721 0.000000
40 H 5.529393 3.871811 3.705908 1.761371 0.000000
41 H 5.934073 1.093452 2.481493 4.199464 4.906268
42 N 6.482058 1.475608 2.646775 2.897512 3.449527
43 C 6.321545 2.445065 3.151585 2.181681 2.165084
44 H 6.193221 2.158182 4.270161 4.848009 4.622694
45 C 7.366000 2.463434 2.703528 3.081455 4.203576
46 H 6.291224 2.770300 3.934974 3.064740 2.417825
47 H 7.324356 3.373248 3.874596 2.462984 2.544081
48 H 7.735468 2.663494 3.071172 4.058539 5.199705
49 H 7.095747 2.864928 2.184428 2.564585 4.045670
50 H 8.280899 3.388462 3.693704 3.466764 4.467356
41 42 43 44 45
41 H 0.000000
42 N 2.069834 0.000000
43 C 3.357902 1.470534 0.000000
44 H 2.607848 2.520100 3.055535 0.000000
45 C 2.557243 1.461656 2.454921 3.842336 0.000000
46 H 3.735590 2.090616 1.094161 2.581872 3.346884
47 H 4.144431 2.089411 1.092404 3.864098 2.563942
48 H 2.285658 2.094351 3.387563 3.992102 1.092948
49 H 3.012038 2.172714 2.813467 4.612518 1.102121
50 H 3.538086 2.090591 2.689342 4.371547 1.092783
46 47 48 49 50
46 H 0.000000
47 H 1.751391 0.000000
48 H 4.145513 3.578363 0.000000
49 H 3.849436 2.929477 1.773119 0.000000
50 H 3.534705 2.340693 1.766764 1.770538 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634584 -0.701055 -0.621552
2 6 0 -1.524037 -1.752146 -0.430317
3 6 0 -1.060366 -2.880558 0.258386
4 6 0 0.216495 -2.914800 0.818959
5 6 0 1.111345 -1.850402 0.617696
6 6 0 0.674163 -0.816978 -0.187860
7 6 0 1.461818 0.396907 -0.604765
8 6 0 2.318272 0.816054 0.615360
9 6 0 2.440273 -1.690083 1.326146
10 6 0 1.446108 1.336510 1.729104
11 6 0 0.388873 2.102375 1.449372
12 6 0 0.116406 2.491748 0.015007
13 6 0 0.306892 1.355114 -1.014719
14 8 0 -0.898140 0.525451 -1.166181
15 8 0 -2.790364 -1.692194 -1.005570
16 8 0 -1.088087 3.243999 -0.245764
17 6 0 -3.961694 -1.772630 -0.294756
18 6 0 -2.367789 2.919148 0.082173
19 8 0 -4.984965 -1.819556 -0.927598
20 8 0 -3.244242 3.563987 -0.443894
21 6 0 -3.902373 -1.795379 1.210778
22 6 0 -2.657868 1.877945 1.132622
23 1 0 -1.726504 -3.726129 0.382401
24 1 0 0.510118 -3.772212 1.414484
25 6 0 2.408705 0.098223 -1.794309
26 1 0 2.235066 -1.672064 2.402324
27 1 0 1.708582 1.117417 2.760058
28 1 0 -0.213879 2.545932 2.232201
29 1 0 0.884166 3.224758 -0.259313
30 1 0 0.465317 1.802941 -1.994898
31 1 0 -3.057477 -1.239472 1.612770
32 1 0 -4.839954 -1.391345 1.588621
33 1 0 -3.816682 -2.830105 1.552299
34 1 0 -2.687626 2.376199 2.106109
35 1 0 -3.647453 1.470244 0.934228
36 1 0 -1.923304 1.080159 1.178578
37 6 0 3.233673 -0.406440 0.952765
38 1 0 2.986431 1.634608 0.315786
39 1 0 2.884549 1.038184 -2.095170
40 1 0 1.831525 -0.258793 -2.653216
41 1 0 3.848093 -0.142698 1.817962
42 7 0 4.169630 -0.686057 -0.153227
43 6 0 3.469824 -0.951779 -1.418982
44 1 0 3.094178 -2.550326 1.157805
45 6 0 5.254184 0.286299 -0.274492
46 1 0 2.988906 -1.931924 -1.346702
47 1 0 4.215388 -1.030913 -2.213474
48 1 0 5.764692 0.379511 0.687396
49 1 0 4.945063 1.295973 -0.590202
50 1 0 5.979870 -0.079473 -1.005084
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000005 0.000008 -0.000068 Ang= 0.01 deg.
Inv3: Mode=1 IEnd= 29767500.
NFock= 8 Conv=0.49D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000009991 -0.000012178 0.000009184
2 6 0.000003209 0.000022379 -0.000017301
3 6 -0.000002408 0.000015993 0.000001806
4 6 0.000003778 -0.000019441 -0.000000761
5 6 0.000006437 0.000002765 -0.000012308
6 6 -0.000004721 0.000007081 0.000003106
7 6 -0.000004144 -0.000004486 -0.000008813
8 6 -0.000000257 -0.000005475 -0.000001413
9 6 0.000000807 -0.000007473 0.000007438
10 6 0.000002223 0.000002545 0.000004110
11 6 0.000008078 -0.000000502 -0.000002947
12 6 -0.000014424 0.000000164 -0.000017683
13 6 -0.000000445 -0.000013074 0.000023430
14 8 0.000009576 0.000016199 -0.000004240
15 8 -0.000013985 -0.000032626 0.000007617
16 8 0.000005784 -0.000001920 0.000024788
17 6 0.000021434 0.000032097 -0.000002441
18 6 -0.000001860 0.000001394 -0.000014234
19 8 0.000000570 -0.000012016 0.000000653
20 8 -0.000001797 0.000003271 -0.000004850
21 6 -0.000003949 -0.000007517 0.000002503
22 6 0.000005265 0.000005203 0.000001608
23 1 -0.000001225 -0.000000921 0.000001412
24 1 -0.000002807 0.000002241 0.000000595
25 6 -0.000000963 0.000004246 0.000002109
26 1 -0.000003099 -0.000000147 0.000000464
27 1 -0.000000981 0.000001763 0.000001242
28 1 -0.000000641 -0.000001092 -0.000001103
29 1 0.000002305 0.000001696 -0.000000984
30 1 0.000002742 -0.000002116 -0.000003917
31 1 -0.000002325 0.000002633 0.000000307
32 1 0.000000846 -0.000001041 -0.000001755
33 1 -0.000001390 0.000001956 0.000001466
34 1 0.000000226 -0.000004766 -0.000002588
35 1 0.000000821 -0.000002080 0.000003054
36 1 0.000000816 0.000000804 0.000002713
37 6 -0.000002698 -0.000002253 -0.000004169
38 1 0.000001881 0.000002663 -0.000001194
39 1 -0.000000252 0.000000729 -0.000001232
40 1 0.000000732 -0.000000996 0.000002486
41 1 -0.000000367 0.000001400 -0.000002524
42 7 -0.000003124 0.000003271 0.000002795
43 6 0.000001476 -0.000003039 -0.000002172
44 1 -0.000000200 0.000001795 0.000001183
45 6 -0.000000778 -0.000001184 -0.000000130
46 1 -0.000001113 -0.000000479 0.000002213
47 1 0.000001191 0.000000916 0.000000467
48 1 -0.000001517 0.000001707 -0.000000112
49 1 0.000000520 -0.000001347 -0.000000987
50 1 0.000000739 0.000001258 0.000001110
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
DE= -6.46D-08 DEPred=-4.38D-08 R= 1.47D+00
ITU= 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1 0
Eigenvalues --- 0.00105 0.00240 0.00444 0.00542 0.00752
Eigenvalues --- 0.00849 0.00979 0.01025 0.01095 0.01317
Eigenvalues --- 0.01343 0.01421 0.01765 0.01908 0.02224
Eigenvalues --- 0.02384 0.02508 0.02733 0.02770 0.02788
Eigenvalues --- 0.02830 0.02905 0.03080 0.03382 0.03504
Eigenvalues --- 0.03969 0.04176 0.04224 0.04385 0.04555
Eigenvalues --- 0.04751 0.04954 0.05032 0.05199 0.05266
Eigenvalues --- 0.05485 0.05656 0.05681 0.05795 0.06032
Eigenvalues --- 0.06599 0.06790 0.06873 0.06966 0.06981
Eigenvalues --- 0.07119 0.07270 0.07670 0.07706 0.07904
Eigenvalues --- 0.08081 0.08193 0.08694 0.08850 0.09703
Eigenvalues --- 0.09817 0.10271 0.10675 0.11212 0.12790
Eigenvalues --- 0.14159 0.15487 0.15627 0.15776 0.15902
Eigenvalues --- 0.15980 0.16000 0.16005 0.16018 0.16030
Eigenvalues --- 0.16049 0.16071 0.16212 0.16248 0.16458
Eigenvalues --- 0.16517 0.17886 0.19661 0.21553 0.22351
Eigenvalues --- 0.22566 0.23421 0.23782 0.24367 0.24410
Eigenvalues --- 0.24658 0.25108 0.25187 0.25292 0.26177
Eigenvalues --- 0.26487 0.26893 0.27315 0.27809 0.29041
Eigenvalues --- 0.29554 0.30495 0.30547 0.30844 0.30986
Eigenvalues --- 0.31693 0.31874 0.31956 0.31980 0.32006
Eigenvalues --- 0.32036 0.32076 0.32111 0.32129 0.32184
Eigenvalues --- 0.32193 0.32218 0.32229 0.32243 0.32272
Eigenvalues --- 0.32341 0.32350 0.32734 0.33080 0.33211
Eigenvalues --- 0.33357 0.33396 0.33974 0.34826 0.35483
Eigenvalues --- 0.36087 0.37674 0.38157 0.40588 0.41717
Eigenvalues --- 0.44340 0.46357 0.48554 0.50132 0.52997
Eigenvalues --- 0.53303 0.54089 0.54637 0.55342 0.57174
Eigenvalues --- 0.57875 0.59079 1.00002 1.00212
DidBck=F Rises=F RFO-DIIS coefs: 2.19258 -1.81379 0.53271 0.13470
-0.04620
R1 2.62698 -0.00001 0.00001 -0.00001 0.00000 2.62698
R2 2.61462 0.00000 -0.00001 0.00000 0.00000 2.61462
R3 2.58444 0.00000 0.00000 0.00000 0.00001 2.58445
R4 2.64738 0.00000 0.00001 0.00000 0.00001 2.64739
R5 2.63079 0.00002 -0.00001 0.00001 0.00000 2.63079
R6 2.63601 -0.00002 0.00000 -0.00001 -0.00001 2.63600
R7 2.04764 0.00000 0.00001 0.00000 0.00000 2.04764
R8 2.65519 0.00000 -0.00001 0.00000 0.00000 2.65519
R9 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930
R10 2.61029 -0.00001 0.00001 -0.00001 0.00000 2.61030
R11 2.86196 -0.00001 0.00000 -0.00001 -0.00001 2.86195
R12 2.84573 0.00000 0.00001 0.00000 0.00001 2.84574
R13 2.92627 0.00000 -0.00001 0.00001 -0.00001 2.92627
R14 2.93977 0.00000 0.00001 0.00000 0.00000 2.93977
R15 2.92805 0.00000 -0.00001 0.00001 0.00000 2.92805
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---------------------------------------------------------------------
1 6 0 -0.634493 -0.701355 -0.621667
2 6 0 -1.523816 -1.752552 -0.430414
3 6 0 -1.060012 -2.880893 0.258323
4 6 0 0.216830 -2.914959 0.818944
5 6 0 1.111534 -1.850436 0.617703
6 6 0 0.674242 -0.817092 -0.187898
7 6 0 1.461769 0.396883 -0.604802
8 6 0 2.318066 0.816196 0.615371
9 6 0 2.440396 -1.689910 1.326219
10 6 0 1.445732 1.336534 1.729041
11 6 0 0.388426 2.102264 1.449211
12 6 0 0.116096 2.491578 0.014799
13 6 0 0.306745 1.354921 -1.014877
14 8 0 -0.898161 0.525081 -1.166410
15 8 0 -2.790168 -1.692863 -1.005641
16 8 0 -1.088345 3.243821 -0.246157
17 6 0 -3.961439 -1.772887 -0.294707
18 6 0 -2.368010 2.919578 0.082336
19 8 0 -4.984779 -1.819738 -0.927444
20 8 0 -3.244357 3.565391 -0.442738
21 6 0 -3.901982 -1.795503 1.210831
22 6 0 -2.658268 1.877514 1.131890
23 1 0 -1.726071 -3.726528 0.382343
24 1 0 0.510542 -3.772329 1.414488
25 6 0 2.408773 0.098285 -1.794274
26 1 0 2.235124 -1.671917 2.402386
27 1 0 1.708131 1.117446 2.760016
28 1 0 -0.214477 2.545723 2.231981
29 1 0 0.883899 3.224570 -0.259458
30 1 0 0.465167 1.802748 -1.995058
31 1 0 -3.056956 -1.239734 1.612732
32 1 0 -4.839474 -1.391322 1.588732
33 1 0 -3.816416 -2.830236 1.552384
34 1 0 -2.688693 2.375056 2.105720
35 1 0 -3.647656 1.469704 0.932702
36 1 0 -1.923540 1.079875 1.177614
37 6 0 3.233625 -0.406143 0.952879
38 1 0 2.986118 1.634856 0.315835
39 1 0 2.884484 1.038309 -2.095153
40 1 0 1.831700 -0.258869 -2.653196
41 1 0 3.847940 -0.142292 1.818118
42 7 0 4.169714 -0.685612 -0.153034
43 6 0 3.470056 -0.951512 -1.418827
44 1 0 3.094442 -2.550057 1.157926
45 6 0 5.254074 0.286961 -0.274231
46 1 0 2.989314 -1.931744 -1.346556
47 1 0 4.215694 -1.030533 -2.213261
48 1 0 5.764555 0.380219 0.687669
49 1 0 4.944755 1.296594 -0.589885
50 1 0 5.979840 -0.078624 -1.004838
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000002 0.000008 -0.000037 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 8 Conv=0.55D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000003738 -0.000017318 0.000008757
2 6 -0.000001992 0.000027094 -0.000008785
3 6 -0.000002647 0.000014241 -0.000001527
4 6 0.000003087 -0.000021385 0.000001290
5 6 0.000008493 0.000001215 -0.000013957
6 6 -0.000003618 0.000013761 0.000004004
7 6 -0.000001693 -0.000008683 -0.000007379
8 6 -0.000003472 -0.000006402 -0.000005836
9 6 0.000000841 -0.000004197 0.000005683
10 6 0.000001647 0.000003824 0.000005101
11 6 0.000010796 -0.000003714 -0.000002092
12 6 -0.000013118 0.000004612 -0.000006633
13 6 -0.000002295 -0.000014474 0.000024419
14 8 0.000004998 0.000017739 -0.000005443
15 8 -0.000005473 -0.000029089 -0.000001889
16 8 0.000004852 0.000006686 0.000007086
17 6 0.000013723 0.000028587 0.000005619
18 6 -0.000002301 -0.000013457 -0.000009401
19 8 0.000000582 -0.000013030 -0.000002226
20 8 -0.000003960 0.000004725 0.000000120
21 6 -0.000002837 -0.000008427 0.000008662
22 6 0.000005410 0.000008398 -0.000000948
23 1 -0.000001053 0.000000513 0.000001499
24 1 -0.000002788 0.000003096 -0.000000579
25 6 -0.000001806 0.000006808 0.000001578
26 1 -0.000002586 0.000000278 0.000000320
27 1 -0.000000744 0.000001123 0.000000444
28 1 -0.000000360 -0.000002409 -0.000001588
29 1 0.000003141 0.000000822 -0.000000448
30 1 0.000002190 -0.000000897 -0.000002572
31 1 -0.000000725 0.000002080 -0.000002518
32 1 0.000000463 -0.000000709 -0.000003516
33 1 -0.000000346 0.000001309 -0.000001110
34 1 0.000000589 -0.000004546 -0.000002705
35 1 0.000000225 -0.000001877 0.000001922
36 1 0.000000205 -0.000000319 0.000001416
37 6 -0.000003316 -0.000001522 -0.000001934
38 1 0.000000931 0.000001400 0.000000272
39 1 0.000000025 0.000000050 -0.000001202
40 1 0.000000539 -0.000000549 0.000002445
41 1 -0.000001230 0.000000703 -0.000003107
42 7 -0.000005647 0.000003935 0.000005663
43 6 0.000004078 -0.000006234 -0.000002242
44 1 0.000000313 0.000001633 0.000000843
45 6 0.000001636 0.000000656 -0.000001005
46 1 -0.000001912 0.000000092 0.000001708
47 1 0.000001254 0.000000972 0.000000804
48 1 -0.000001208 0.000001394 -0.000000202
49 1 0.000000518 -0.000000045 0.000000356
50 1 0.000000326 0.000001534 0.000000832
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21
DE= -4.95D-08 DEPred=-2.13D-08 R= 2.32D+00
ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0 1
ITU= 0
Eigenvalues --- 0.00107 0.00142 0.00445 0.00539 0.00747
Eigenvalues --- 0.00847 0.00993 0.01024 0.01104 0.01318
Eigenvalues --- 0.01346 0.01420 0.01762 0.01907 0.02224
Eigenvalues --- 0.02387 0.02506 0.02724 0.02772 0.02797
Eigenvalues --- 0.02834 0.02907 0.03081 0.03364 0.03514
Eigenvalues --- 0.03951 0.04179 0.04225 0.04386 0.04529
Eigenvalues --- 0.04941 0.04959 0.05022 0.05108 0.05269
Eigenvalues --- 0.05394 0.05553 0.05663 0.05732 0.05893
Eigenvalues --- 0.06581 0.06802 0.06907 0.06967 0.06973
Eigenvalues --- 0.07000 0.07266 0.07669 0.07712 0.07935
Eigenvalues --- 0.08081 0.08201 0.08571 0.08789 0.09694
Eigenvalues --- 0.09817 0.10289 0.10657 0.11219 0.12824
Eigenvalues --- 0.14184 0.15457 0.15638 0.15803 0.15897
Eigenvalues --- 0.15979 0.16000 0.16006 0.16022 0.16030
Eigenvalues --- 0.16057 0.16085 0.16137 0.16236 0.16432
Eigenvalues --- 0.16555 0.17889 0.19693 0.21562 0.22277
Eigenvalues --- 0.22586 0.23464 0.23682 0.24386 0.24438
Eigenvalues --- 0.24597 0.25117 0.25216 0.25640 0.26069
Eigenvalues --- 0.26223 0.26906 0.27301 0.27806 0.29003
Eigenvalues --- 0.29577 0.30487 0.30596 0.30872 0.30992
Eigenvalues --- 0.31741 0.31872 0.31956 0.31970 0.31996
Eigenvalues --- 0.32028 0.32076 0.32104 0.32129 0.32162
Eigenvalues --- 0.32194 0.32216 0.32228 0.32240 0.32280
Eigenvalues --- 0.32346 0.32366 0.32599 0.33078 0.33276
Eigenvalues --- 0.33357 0.33397 0.34382 0.34855 0.35517
Eigenvalues --- 0.36011 0.37196 0.38207 0.40963 0.41732
Eigenvalues --- 0.44450 0.46343 0.48645 0.50033 0.52334
Eigenvalues --- 0.53297 0.53771 0.54488 0.55467 0.56910
Eigenvalues --- 0.58855 0.59198 1.00018 1.00388
-0.04187
R1 2.62698 -0.00001 -0.00001 -0.00001 -0.00002 2.62696
R2 2.61462 0.00000 0.00000 0.00001 0.00001 2.61463
R3 2.58445 0.00000 0.00001 -0.00001 0.00000 2.58445
R4 2.64739 0.00000 0.00001 0.00000 0.00001 2.64740
R5 2.63079 0.00002 0.00002 0.00002 0.00004 2.63083
R6 2.63600 -0.00002 -0.00002 -0.00001 -0.00003 2.63597
R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764
R8 2.65519 0.00000 0.00000 0.00001 0.00001 2.65519
R9 2.04930 0.00000 0.00000 0.00000 0.00001 2.04931
R10 2.61030 -0.00001 -0.00001 -0.00001 -0.00002 2.61028
R11 2.86195 0.00000 -0.00001 0.00000 -0.00002 2.86193
R12 2.84574 -0.00001 0.00000 -0.00001 -0.00001 2.84574
R13 2.92627 0.00000 -0.00001 0.00001 0.00000 2.92627
R14 2.93977 0.00000 -0.00001 0.00000 -0.00001 2.93976
R15 2.92805 0.00000 0.00001 0.00000 0.00001 2.92806
R16 2.84840 -0.00001 -0.00001 0.00000 -0.00001 2.84839
R17 2.95564 0.00000 0.00000 0.00002 0.00001 2.95565
R18 2.07545 0.00000 0.00001 -0.00001 0.00000 2.07545
R19 2.07060 0.00000 0.00001 0.00000 0.00000 2.07061
R20 2.93769 0.00000 0.00001 -0.00001 0.00000 2.93769
R21 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660
R22 2.52301 0.00000 0.00000 0.00000 0.00000 2.52301
R23 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256
R24 2.85547 -0.00001 -0.00001 -0.00001 -0.00002 2.85545
R25 2.04656 0.00000 0.00000 0.00000 0.00001 2.04657
R26 2.92057 0.00001 0.00003 0.00001 0.00004 2.92061
R27 2.72844 0.00000 -0.00002 0.00001 -0.00001 2.72843
R28 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184
R29 2.77950 -0.00001 -0.00003 -0.00002 -0.00004 2.77946
R30 2.05833 0.00000 0.00000 0.00000 0.00001 2.05833
R31 2.59362 -0.00002 -0.00004 -0.00001 -0.00004 2.59357
R32 2.57071 0.00001 -0.00005 0.00001 -0.00005 2.57067
R33 2.27536 0.00001 0.00001 0.00001 0.00001 2.27537
R34 2.84759 0.00000 0.00001 0.00000 0.00001 2.84760
R35 2.28396 -0.00001 0.00001 0.00000 0.00001 2.28397
R36 2.84823 0.00000 0.00000 0.00000 0.00000 2.84823
R37 2.05665 0.00000 0.00001 0.00000 0.00001 2.05666
R38 2.05717 0.00000 0.00000 0.00001 0.00000 2.05717
R39 2.06547 0.00000 0.00001 -0.00001 0.00000 2.06547
R40 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734
R41 2.05700 0.00000 0.00001 0.00000 0.00002 2.05702
R42 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05114
R43 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050
R44 2.06864 0.00000 0.00000 0.00000 0.00000 2.06864
R45 2.90880 0.00000 0.00000 -0.00001 -0.00001 2.90880
R46 2.06632 0.00000 0.00000 0.00000 0.00000 2.06633
R47 2.78849 0.00000 0.00000 0.00001 0.00002 2.78851
R48 2.77890 0.00000 0.00000 0.00001 0.00001 2.77891
R49 2.76212 0.00000 0.00000 0.00001 0.00001 2.76213
R50 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767
R51 2.06434 0.00000 0.00000 0.00000 0.00000 2.06435
R52 2.06537 0.00000 0.00000 0.00000 0.00000 2.06538
R53 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271
R54 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506
A1 2.09294 0.00000 0.00000 0.00000 0.00000 2.09293
A2 2.22632 0.00001 0.00002 0.00000 0.00002 2.22634
A3 1.96302 -0.00001 -0.00001 0.00000 -0.00001 1.96301
A4 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431
A5 2.08594 0.00000 0.00003 -0.00002 0.00001 2.08594
A6 2.13983 0.00000 -0.00003 0.00001 -0.00002 2.13981
A7 2.11800 0.00000 0.00000 -0.00001 -0.00001 2.11799
A8 2.07297 0.00000 0.00000 0.00001 0.00000 2.07297
A9 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163
A10 2.10227 0.00000 0.00000 0.00000 0.00000 2.10228
A11 2.08052 0.00000 0.00000 0.00001 0.00001 2.08053
A12 2.10039 0.00000 -0.00001 -0.00001 -0.00002 2.10037
A13 2.03613 0.00000 0.00000 0.00000 0.00000 2.03613
A14 2.17977 0.00000 -0.00001 -0.00001 -0.00002 2.17976
A15 2.06159 0.00000 0.00001 0.00001 0.00002 2.06161
A16 2.14703 0.00000 0.00001 -0.00001 0.00000 2.14703
A17 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818
A18 2.21301 0.00000 0.00000 0.00001 0.00000 2.21302
A19 1.86433 0.00000 -0.00001 -0.00001 -0.00002 1.86431
A20 1.75296 0.00000 -0.00001 0.00000 0.00000 1.75295
A21 1.95713 0.00000 0.00000 0.00000 0.00000 1.95714
A22 2.03926 0.00000 0.00001 0.00000 0.00002 2.03928
A23 1.89558 0.00000 0.00000 -0.00001 -0.00001 1.89557
A24 1.94992 0.00000 0.00000 0.00001 0.00001 1.94992
A25 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439
A26 1.85679 0.00000 0.00001 0.00000 0.00001 1.85680
A27 1.90001 0.00000 0.00001 -0.00001 0.00000 1.90001
A28 2.03659 0.00000 -0.00002 0.00000 -0.00001 2.03658
A29 1.87152 0.00000 0.00000 0.00001 0.00000 1.87153
A30 1.86015 0.00000 0.00000 0.00000 0.00000 1.86015
A31 1.87218 0.00000 0.00000 0.00001 0.00002 1.87220
A32 2.00744 0.00000 -0.00001 -0.00001 -0.00001 2.00743
A33 1.94917 0.00000 0.00001 0.00000 0.00000 1.94917
A34 1.89432 0.00000 0.00001 0.00001 0.00001 1.89433
A35 1.85053 0.00000 -0.00001 0.00000 0.00000 1.85053
A36 1.88325 0.00000 0.00000 -0.00001 -0.00001 1.88324
A37 2.09606 0.00000 -0.00001 -0.00001 -0.00002 2.09605
A38 2.08502 0.00000 -0.00001 0.00001 0.00000 2.08502
A39 2.10127 0.00000 0.00002 0.00000 0.00002 2.10128
A40 2.08226 0.00000 -0.00002 0.00000 -0.00003 2.08223
A41 2.12259 0.00000 0.00000 0.00001 0.00001 2.12260
A42 2.07179 0.00000 0.00002 -0.00001 0.00002 2.07180
A43 2.00505 0.00000 0.00001 0.00000 0.00002 2.00506
A44 2.04446 -0.00001 0.00001 -0.00001 0.00000 2.04446
A45 1.85824 0.00000 -0.00001 0.00001 -0.00001 1.85823
A46 1.94515 0.00001 0.00002 0.00003 0.00004 1.94519
A47 1.81178 0.00000 -0.00004 -0.00002 -0.00006 1.81172
A48 1.76264 0.00000 0.00000 -0.00001 -0.00001 1.76263
A49 1.94862 0.00000 -0.00004 -0.00002 -0.00006 1.94855
A50 1.86286 0.00000 0.00000 0.00001 0.00001 1.86286
A51 1.96321 0.00000 0.00003 -0.00001 0.00002 1.96324
A52 1.96333 0.00001 0.00006 0.00002 0.00008 1.96341
A53 1.89136 0.00000 -0.00004 0.00000 -0.00004 1.89132
A54 1.83216 0.00000 0.00000 0.00000 0.00000 1.83216
A55 1.88281 0.00000 0.00000 0.00001 0.00001 1.88282
A56 2.16488 0.00001 0.00000 0.00001 0.00001 2.16489
A57 2.23558 0.00001 0.00011 0.00000 0.00011 2.23569
A58 2.04358 0.00000 0.00001 0.00000 0.00001 2.04359
A59 2.07685 0.00001 0.00001 0.00002 0.00003 2.07688
A60 2.16275 -0.00001 -0.00002 -0.00002 -0.00004 2.16271
A61 2.03734 0.00000 -0.00001 0.00001 -0.00001 2.03733
A62 2.11075 0.00000 0.00005 0.00002 0.00007 2.11082
A63 2.13214 0.00000 -0.00002 -0.00003 -0.00004 2.13209
A64 1.97352 0.00000 0.00001 -0.00001 0.00001 1.97352
A65 1.88313 0.00000 0.00000 -0.00001 0.00000 1.88313
A66 1.90658 0.00000 -0.00001 0.00001 0.00000 1.90658
A67 1.92929 0.00000 0.00000 -0.00001 -0.00001 1.92928
A68 1.88310 0.00000 -0.00003 0.00002 -0.00001 1.88309
A69 1.88644 0.00000 0.00002 -0.00001 0.00002 1.88646
A70 1.88681 0.00000 0.00000 -0.00002 -0.00001 1.88680
A71 1.88246 0.00000 -0.00003 -0.00001 -0.00005 1.88241
A72 1.99002 0.00000 0.00003 0.00003 0.00007 1.99008
A73 1.88389 0.00000 -0.00003 -0.00003 -0.00006 1.88382
A74 1.89182 0.00000 0.00006 0.00002 0.00008 1.89190
A75 1.92586 0.00000 -0.00003 0.00000 -0.00003 1.92584
A76 1.88687 0.00000 -0.00001 0.00001 0.00000 1.88686
A77 1.92093 0.00000 0.00000 -0.00001 0.00000 1.92092
A78 1.94505 0.00000 0.00001 -0.00001 0.00001 1.94506
A79 1.86851 0.00000 0.00000 0.00000 0.00000 1.86851
A80 1.93131 0.00000 -0.00001 0.00002 0.00001 1.93132
A81 1.90957 0.00000 0.00000 -0.00001 -0.00001 1.90956
A82 1.98069 0.00000 0.00001 -0.00001 0.00000 1.98070
A83 1.88709 0.00000 0.00000 0.00000 0.00000 1.88708
A84 1.93653 0.00000 -0.00001 0.00003 0.00003 1.93656
A85 1.87120 0.00000 0.00001 0.00000 0.00001 1.87121
A86 1.92547 0.00000 0.00000 -0.00004 -0.00004 1.92543
A87 1.85703 0.00000 0.00000 0.00002 0.00001 1.85704
A88 1.95793 0.00000 -0.00001 0.00000 -0.00001 1.95792
A89 1.98969 0.00000 -0.00001 0.00003 0.00002 1.98971
A90 1.98441 0.00000 -0.00001 0.00001 0.00000 1.98441
A91 1.99838 0.00000 0.00000 0.00000 0.00000 1.99838
A92 1.90093 0.00000 0.00000 0.00000 0.00000 1.90093
A93 1.92044 0.00000 -0.00001 0.00001 0.00000 1.92044
A94 1.89039 0.00000 0.00001 -0.00002 -0.00001 1.89038
A95 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053
A96 1.85785 0.00000 -0.00001 0.00001 0.00000 1.85785
A97 1.90742 0.00000 0.00000 0.00000 0.00000 1.90742
A98 2.00986 0.00000 0.00000 0.00001 0.00001 2.00986
A99 1.90238 0.00000 0.00000 0.00000 0.00000 1.90238
A100 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072
A101 1.88258 0.00000 0.00000 0.00000 -0.00001 1.88257
A102 1.87694 0.00000 0.00000 0.00000 -0.00001 1.87693
D1 0.04814 0.00000 -0.00004 0.00003 -0.00001 0.04813
D2 -3.01090 0.00000 -0.00003 0.00007 0.00003 -3.01087
D3 -3.04420 0.00000 -0.00008 0.00005 -0.00003 -3.04423
D4 0.17995 0.00000 -0.00007 0.00008 0.00001 0.17995
D5 -0.17923 0.00000 0.00004 -0.00004 0.00000 -0.17923
D6 3.06273 0.00000 0.00001 -0.00002 0.00000 3.06273
D7 2.92012 0.00000 0.00007 -0.00005 0.00002 2.92014
D8 -0.12111 0.00000 0.00004 -0.00002 0.00002 -0.12109
D9 3.02578 0.00000 -0.00004 0.00003 -0.00001 3.02577
D10 -0.06962 0.00000 -0.00007 0.00004 -0.00003 -0.06965
D11 0.07950 0.00000 0.00002 -0.00001 0.00001 0.07951
D12 -3.09910 0.00000 0.00001 0.00000 0.00001 -3.09909
D13 3.13580 0.00000 0.00001 -0.00004 -0.00003 3.13578
D14 -0.04279 0.00000 0.00001 -0.00004 -0.00002 -0.04282
D15 -2.13487 -0.00001 0.00012 0.00001 0.00014 -2.13474
D16 1.09349 -0.00001 0.00013 0.00005 0.00018 1.09367
D17 -0.08538 0.00000 0.00001 -0.00002 -0.00001 -0.08539
D18 3.05371 0.00000 0.00000 -0.00001 0.00000 3.05371
D19 3.09361 0.00000 0.00001 -0.00003 -0.00002 3.09359
D20 -0.05049 0.00000 0.00001 -0.00001 -0.00001 -0.05049
D21 -0.03728 0.00000 -0.00001 0.00002 0.00001 -0.03727
D22 2.98735 0.00000 0.00002 0.00003 0.00005 2.98740
D23 3.10685 0.00000 0.00000 0.00000 0.00000 3.10684
D24 -0.15171 0.00000 0.00002 0.00001 0.00004 -0.15167
D25 0.17020 0.00000 -0.00002 0.00001 0.00000 0.17020
D26 -3.08932 0.00000 0.00002 -0.00002 0.00000 -3.08932
D27 -2.86265 0.00000 -0.00004 0.00000 -0.00004 -2.86269
D28 0.16102 0.00000 0.00000 -0.00003 -0.00003 0.16099
D29 -1.00889 0.00000 0.00003 0.00001 0.00004 -1.00885
D30 -3.11772 0.00000 0.00002 -0.00001 0.00001 -3.11771
D31 1.01163 0.00000 0.00003 0.00002 0.00004 1.01167
D32 2.01418 0.00000 0.00005 0.00002 0.00007 2.01426
D33 -0.09465 0.00000 0.00005 0.00000 0.00005 -0.09460
D34 -2.24848 0.00000 0.00005 0.00003 0.00008 -2.24841
D35 2.37605 0.00000 0.00001 0.00000 0.00001 2.37606
D36 0.24039 0.00000 0.00000 0.00000 0.00000 0.24038
D37 -1.83244 0.00000 0.00001 -0.00002 -0.00001 -1.83245
D38 -0.66042 0.00000 -0.00003 0.00003 0.00000 -0.66042
D39 -2.79609 0.00000 -0.00003 0.00002 -0.00001 -2.79610
D40 1.41427 0.00000 -0.00003 0.00001 -0.00002 1.41426
D41 -1.19084 0.00000 0.00003 -0.00001 0.00001 -1.19082
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24 H 7.385314 5.188308 7.406235 6.284737 8.450523
25 C 4.951844 6.806547 5.857026 7.687237 6.769029
26 H 6.498198 6.758904 6.903517 7.952223 8.096787
27 H 4.623716 7.058913 5.199137 8.186399 6.385373
28 H 2.718835 6.250875 3.065209 7.196682 4.167374
29 H 1.972374 6.960811 3.283970 7.767273 4.146306
30 H 2.747466 5.938861 3.686879 6.630332 4.391637
31 H 5.238178 2.177318 4.486127 3.241198 5.231090
32 H 6.239087 2.112790 5.193157 2.556483 5.590587
33 H 6.897638 2.133257 6.109906 2.921602 6.725528
34 H 2.975095 4.958044 2.119760 5.662194 2.866597
35 H 3.329521 3.481115 2.112494 4.008110 2.539130
36 H 2.721434 3.802466 2.186749 4.712563 3.247931
37 C 5.782656 7.429214 6.572636 8.548419 7.726048
38 H 4.416406 7.762290 5.511026 8.775696 6.566718
39 H 4.905682 7.616460 5.989447 8.453138 6.833059
40 H 5.156509 6.435431 5.935569 7.202635 6.730269
41 H 6.331920 8.252823 7.143322 9.400436 8.316329
42 N 6.564761 8.204728 7.469899 9.256896 8.551876
43 C 6.305146 7.560739 7.164399 8.513439 8.151995
44 H 7.282642 7.245679 7.805070 8.375966 8.952984
45 C 6.997852 9.442947 8.072027 10.473707 9.110871
46 H 6.680186 7.031630 7.367931 7.985851 8.361470
47 H 7.090282 8.431876 8.014110 9.323291 8.940281
48 H 7.485637 10.009825 8.541440 11.090388 9.622303
49 H 6.348860 9.424966 7.520984 10.412539 8.499212
50 H 7.846850 10.109567 8.936582 11.102220 9.934378
21 22 23 24 25
21 C 0.000000
22 C 3.878972 0.000000
23 H 3.024870 5.730456 0.000000
24 H 4.839425 6.484138 2.463710 0.000000
25 C 7.241794 6.115741 6.038522 5.374103 0.000000
26 H 6.253054 6.177435 4.898259 2.891622 4.558056
27 H 6.508391 4.721713 6.396098 5.210891 4.719217
28 H 5.786871 2.762036 6.711717 6.411817 5.392781
29 H 7.090115 4.036991 7.452593 7.203914 3.801730
30 H 6.503679 4.420145 6.405197 6.535185 2.592932
31 H 1.088340 3.179686 3.077067 4.379416 6.578249
32 H 1.088606 3.956428 4.074563 5.858546 8.136393
33 H 1.093002 4.866696 2.557762 4.430648 7.650586
34 H 4.434257 1.093992 6.412636 6.964247 6.810400
35 H 3.287271 1.088527 5.567512 6.708470 6.781722
36 H 3.490779 1.085417 4.875914 5.433858 5.344304
37 C 7.274259 6.321560 5.995735 4.354216 2.912326
38 H 7.746963 5.708172 7.138161 6.047544 2.673378
39 H 8.063329 6.468308 7.078056 6.410555 1.095662
40 H 7.082927 6.248998 5.822116 5.534984 1.094679
41 H 7.947608 6.847044 6.780675 4.947523 3.895947
42 N 8.261068 7.405566 6.655343 5.037261 2.531620
43 C 7.872410 7.215649 6.159882 4.974236 1.539269
44 H 7.037262 7.259439 5.022221 2.869889 4.024777
45 C 9.506706 8.192264 8.078449 6.467624 3.231416
46 H 7.351777 7.249004 5.333337 4.141862 2.158355
47 H 8.843447 8.179090 7.022061 5.865631 2.171344
48 H 9.922302 8.566517 8.547977 6.736169 4.183433
49 H 9.543134 7.817223 8.406986 7.026636 3.052547
50 H 10.271740 9.110957 8.637802 7.029146 3.661569
26 27 28 29 30
26 H 0.000000
27 H 2.861165 0.000000
28 H 4.880474 2.452623 0.000000
29 H 5.734632 3.773070 2.806219 0.000000
30 H 5.877454 4.962411 4.345310 2.282333 0.000000
31 H 5.368134 5.438658 4.774362 6.242477 5.888978
32 H 7.126845 7.108908 6.107772 7.581609 7.154345
33 H 6.220032 6.896803 6.506903 7.876541 7.237574
34 H 6.380610 4.620028 2.483807 4.368669 5.205192
35 H 6.829368 5.670026 3.825365 5.003322 5.058798
36 H 5.135141 3.961718 2.486227 3.813728 4.036148
37 C 2.168021 2.813196 4.715832 4.491242 4.608054
38 H 3.981555 2.806254 3.839918 2.697436 3.423998
39 H 5.291027 4.996265 5.531715 3.485752 2.539239
40 H 5.264848 5.586789 5.993121 4.331438 2.559480
41 H 2.298336 2.655712 4.888757 4.943235 5.455907
42 N 3.353422 4.218570 5.945695 5.108373 4.827958
43 C 4.079895 4.984731 6.255786 5.046783 4.116748
44 H 1.748782 4.235446 6.170078 6.343453 5.983408
45 C 4.485032 4.740345 6.425682 5.265622 5.309768
46 H 3.832824 5.272798 6.566401 5.674497 4.553947
47 H 5.063393 5.969521 7.223321 5.746471 4.705517
48 H 4.428143 4.614535 6.544084 5.727752 6.107841
49 H 5.010800 4.661614 6.011853 4.507316 4.722162
50 H 5.307580 5.818342 7.465590 6.118294 5.910393
31 32 33 34 35
31 H 0.000000
32 H 1.789110 0.000000
33 H 1.763551 1.765924 0.000000
34 H 3.666537 4.367322 5.354378 0.000000
35 H 2.855869 3.168440 4.348103 1.764972 0.000000
36 H 2.618664 3.844555 4.360799 1.767623 1.784507
37 C 6.379833 8.157828 7.479433 6.643904 7.132335
38 H 6.816551 8.486339 8.230663 5.996671 6.664200
39 H 7.364803 8.895723 8.554225 7.106313 7.212220
40 H 6.562045 7.986311 7.496781 7.072616 6.772229
41 H 6.994621 8.779763 8.126611 7.010805 7.717937
42 N 7.459913 9.203124 8.443287 7.842963 8.181233
43 C 7.202475 8.847990 8.090261 7.837239 7.877095
44 H 6.305814 8.029691 6.927984 7.655157 7.852742
45 C 8.658317 10.400394 9.763784 8.551001 9.060554
46 H 6.767063 8.378378 7.451863 7.918860 7.798033
47 H 8.220324 9.827563 9.051825 8.827613 8.830278
48 H 9.016721 10.788773 10.141743 8.800942 9.478198
49 H 8.678417 10.378080 9.918838 8.167488 8.727820
50 H 9.479703 11.203031 10.491944 9.531406 9.941612
36 37 38 39 40
36 H 0.000000
37 C 5.371673 0.000000
38 H 5.015322 2.152389 0.000000
39 H 5.816018 3.390975 2.485763 0.000000
40 H 5.528622 3.871804 3.705945 1.761378 0.000000
41 H 5.934160 1.093454 2.481498 4.199472 4.906268
42 N 6.481834 1.475615 2.646806 2.897509 3.449527
43 C 6.321115 2.445063 3.151624 2.181678 2.165084
44 H 6.193392 2.158182 4.270158 4.847916 4.622570
45 C 7.365712 2.463441 2.703568 3.081466 4.203591
46 H 6.290887 2.770297 3.935010 3.064743 2.417826
47 H 7.323852 3.373252 3.874641 2.462976 2.544076
48 H 7.735424 2.663561 3.071323 4.058609 5.199751
49 H 7.095300 2.864880 2.184401 2.564672 4.045763
50 H 8.280504 3.388479 3.693697 3.466659 4.467273
41 42 43 44 45
41 H 0.000000
42 N 2.069844 0.000000
43 C 3.357906 1.470534 0.000000
44 H 2.607888 2.520035 3.055412 0.000000
45 C 2.557257 1.461655 2.454930 3.842288 0.000000
46 H 3.735588 2.090618 1.094164 2.581723 3.346891
47 H 4.144444 2.089415 1.092406 3.863974 2.563957
48 H 2.285744 2.094354 3.387568 3.992078 1.092951
49 H 3.011962 2.172717 2.813540 4.612452 1.102123
50 H 3.538143 2.090592 2.689294 4.371522 1.092784
46 47 48 49 50
46 H 0.000000
47 H 1.751394 0.000000
48 H 4.145502 3.578348 0.000000
49 H 3.849499 2.929590 1.773124 0.000000
50 H 3.534680 2.340632 1.766765 1.770538 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634447 -0.701604 -0.621682
2 6 0 -1.523660 -1.752865 -0.430353
3 6 0 -1.059769 -2.881099 0.258508
4 6 0 0.217041 -2.914977 0.819175
5 6 0 1.111653 -1.850385 0.617857
6 6 0 0.674290 -0.817169 -0.187855
7 6 0 1.461709 0.396838 -0.604859
8 6 0 2.317924 0.816335 0.615311
9 6 0 2.440487 -1.689708 1.326375
10 6 0 1.445504 1.336669 1.728908
11 6 0 0.388162 2.102311 1.448965
12 6 0 0.115914 2.491477 0.014508
13 6 0 0.306603 1.354710 -1.015071
14 8 0 -0.898193 0.524748 -1.166580
15 8 0 -2.790005 -1.693389 -1.005664
16 8 0 -1.088446 3.243795 -0.246568
17 6 0 -3.961297 -1.773300 -0.294795
18 6 0 -2.368096 2.920211 0.082535
19 8 0 -4.984624 -1.820057 -0.927574
20 8 0 -3.244342 3.566936 -0.441594
21 6 0 -3.901952 -1.795967 1.210751
22 6 0 -2.658491 1.877441 1.131351
23 1 0 -1.725746 -3.726793 0.382576
24 1 0 0.510832 -3.772256 1.414815
25 6 0 2.408799 0.098213 -1.794261
26 1 0 2.235219 -1.671694 2.402544
27 1 0 1.707869 1.117653 2.759907
28 1 0 -0.214831 2.545779 2.231664
29 1 0 0.883788 3.224381 -0.259801
30 1 0 0.465006 1.802490 -1.995280
31 1 0 -3.056937 -1.240235 1.612740
32 1 0 -4.839456 -1.391756 1.588591
33 1 0 -3.816435 -2.830713 1.552278
34 1 0 -2.689503 2.374418 2.105451
35 1 0 -3.647718 1.469541 0.931506
36 1 0 -1.923642 1.079913 1.176901
37 6 0 3.233598 -0.405887 0.952962
38 1 0 2.985907 1.635036 0.315732
39 1 0 2.884446 1.038252 -2.095196
40 1 0 1.831793 -0.259063 -2.653179
41 1 0 3.847855 -0.141892 1.818200
42 7 0 4.169751 -0.685414 -0.152896
43 6 0 3.470139 -0.951477 -1.418686
44 1 0 3.094620 -2.549797 1.158114
45 6 0 5.254082 0.287189 -0.274162
46 1 0 2.989458 -1.931735 -1.346328
47 1 0 4.215801 -1.030527 -2.213098
48 1 0 5.764555 0.380540 0.687734
49 1 0 4.944738 1.296787 -0.589904
50 1 0 5.979867 -0.078432 -1.004733
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000010 0.000006 -0.000020 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 8 Conv=0.50D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001104 -0.000011049 0.000004067
2 6 -0.000002435 0.000014383 -0.000000371
3 6 -0.000001873 0.000004525 -0.000001616
4 6 0.000000143 -0.000009982 0.000002183
5 6 0.000003843 -0.000000355 -0.000007787
6 6 -0.000001111 0.000009280 0.000002994
7 6 -0.000000094 -0.000003852 -0.000001883
8 6 -0.000001100 -0.000000501 -0.000003076
9 6 -0.000001320 -0.000001223 0.000002804
10 6 -0.000000436 0.000002809 0.000001457
11 6 0.000005228 -0.000001898 -0.000001167
12 6 -0.000003997 0.000002998 0.000003535
13 6 -0.000001985 -0.000009760 0.000010308
14 8 0.000000300 0.000010538 -0.000003521
15 8 -0.000001321 -0.000014502 -0.000004835
16 8 0.000004862 0.000005734 -0.000005681
17 6 0.000005222 0.000014860 0.000004411
18 6 -0.000003316 -0.000012184 -0.000001085
19 8 0.000001522 -0.000007131 -0.000000983
20 8 -0.000000909 0.000004616 0.000001574
21 6 -0.000000965 -0.000003384 0.000004482
22 6 0.000002330 0.000004834 0.000000275
23 1 -0.000000776 0.000000398 0.000000433
24 1 -0.000001422 0.000001431 -0.000001171
25 6 -0.000001578 0.000003657 0.000001960
26 1 -0.000001397 -0.000000637 0.000000209
27 1 -0.000000370 -0.000000295 -0.000000179
28 1 -0.000000058 -0.000001951 -0.000000562
29 1 0.000002259 -0.000000273 0.000000334
30 1 0.000001090 0.000000712 -0.000000243
31 1 0.000000360 0.000000462 -0.000002153
32 1 0.000000107 -0.000000179 -0.000001814
33 1 0.000000085 0.000000460 -0.000001246
34 1 0.000000821 -0.000002298 -0.000001490
35 1 0.000000296 -0.000000942 0.000000607
36 1 -0.000000786 -0.000000707 -0.000000188
37 6 -0.000000452 0.000000246 0.000001797
38 1 0.000001447 0.000001691 0.000000180
39 1 -0.000000257 0.000000133 -0.000000176
40 1 0.000000421 -0.000000153 0.000001291
41 1 0.000000584 0.000000080 -0.000001994
42 7 -0.000004089 0.000002122 -0.000000010
43 6 0.000002241 -0.000003306 -0.000001920
44 1 -0.000000154 0.000000174 -0.000000197
45 6 0.000000089 -0.000000386 -0.000001111
46 1 -0.000000545 0.000000181 0.000000734
47 1 -0.000000192 0.000000653 0.000000223
48 1 -0.000000922 0.000000236 -0.000000180
49 1 0.000000016 -0.000001073 -0.000000113
50 1 -0.000000508 0.000000810 0.000000895
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21 22
DE= -2.89D-08 DEPred=-1.61D-08 R= 1.79D+00
ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1 0
ITU= 1 0
Eigenvalues --- 0.00105 0.00127 0.00448 0.00538 0.00736
Eigenvalues --- 0.00852 0.00992 0.01026 0.01145 0.01313
Eigenvalues --- 0.01345 0.01421 0.01759 0.01908 0.02229
Eigenvalues --- 0.02402 0.02517 0.02721 0.02768 0.02797
Eigenvalues --- 0.02827 0.02915 0.03081 0.03350 0.03526
Eigenvalues --- 0.03934 0.04183 0.04228 0.04334 0.04466
Eigenvalues --- 0.04753 0.04958 0.05048 0.05144 0.05238
Eigenvalues --- 0.05335 0.05548 0.05679 0.05722 0.05878
Eigenvalues --- 0.06577 0.06797 0.06869 0.06967 0.06979
Eigenvalues --- 0.06986 0.07250 0.07670 0.07703 0.07899
Eigenvalues --- 0.08081 0.08151 0.08578 0.08818 0.09694
Eigenvalues --- 0.09816 0.10297 0.10602 0.11197 0.12823
Eigenvalues --- 0.14187 0.15402 0.15636 0.15756 0.15907
Eigenvalues --- 0.15955 0.15995 0.16000 0.16007 0.16027
Eigenvalues --- 0.16039 0.16083 0.16168 0.16250 0.16373
Eigenvalues --- 0.16580 0.17919 0.19620 0.21591 0.22292
Eigenvalues --- 0.22683 0.23403 0.23613 0.24417 0.24461
Eigenvalues --- 0.24518 0.25120 0.25200 0.25463 0.26168
Eigenvalues --- 0.26487 0.27115 0.27281 0.27829 0.28972
Eigenvalues --- 0.29530 0.30447 0.30589 0.30716 0.31098
Eigenvalues --- 0.31355 0.31745 0.31878 0.31956 0.31986
Eigenvalues --- 0.32016 0.32050 0.32079 0.32115 0.32152
Eigenvalues --- 0.32195 0.32207 0.32223 0.32232 0.32275
Eigenvalues --- 0.32284 0.32350 0.32531 0.32931 0.33231
Eigenvalues --- 0.33358 0.33397 0.34157 0.34816 0.34961
Eigenvalues --- 0.35596 0.36300 0.38012 0.40589 0.42079
Eigenvalues --- 0.44479 0.46398 0.48803 0.49970 0.50520
Eigenvalues --- 0.53273 0.53538 0.54184 0.55494 0.56265
Eigenvalues --- 0.57626 0.58850 0.99552 1.00331
-0.11985
R1 2.62696 0.00000 -0.00001 -0.00001 -0.00002 2.62694
R2 2.61463 0.00000 0.00001 0.00000 0.00001 2.61464
R3 2.58445 0.00000 0.00000 0.00000 0.00000 2.58445
R4 2.64740 0.00000 0.00000 0.00000 0.00000 2.64740
R5 2.63083 0.00001 0.00002 0.00001 0.00003 2.63086
R6 2.63597 -0.00001 -0.00002 0.00000 -0.00002 2.63596
R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764
R8 2.65519 0.00000 0.00001 0.00001 0.00001 2.65521
R9 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931
R10 2.61028 -0.00001 -0.00001 0.00000 -0.00001 2.61027
R11 2.86193 0.00000 -0.00001 0.00000 -0.00001 2.86192
R12 2.84574 0.00000 0.00000 0.00000 0.00000 2.84573
R13 2.92627 0.00000 0.00000 0.00000 0.00001 2.92627
R14 2.93976 0.00000 -0.00001 0.00001 0.00000 2.93976
R15 2.92806 0.00000 0.00001 0.00000 0.00001 2.92807
R16 2.84839 0.00000 -0.00001 0.00000 -0.00001 2.84838
R17 2.95565 0.00000 0.00001 0.00000 0.00000 2.95565
R18 2.07545 0.00000 0.00000 0.00000 0.00001 2.07546
R19 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061
R20 2.93769 0.00000 0.00000 0.00001 0.00001 2.93770
R21 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660
R22 2.52301 0.00000 0.00000 0.00000 0.00000 2.52301
R23 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256
R24 2.85545 0.00000 -0.00001 0.00000 -0.00001 2.85543
R25 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657
R26 2.92061 0.00000 0.00002 0.00000 0.00002 2.92063
R27 2.72843 0.00000 0.00000 0.00000 0.00000 2.72843
R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184
R29 2.77946 -0.00001 -0.00002 -0.00002 -0.00004 2.77941
R30 2.05833 0.00000 0.00000 0.00000 0.00000 2.05834
R31 2.59357 -0.00001 -0.00002 -0.00002 -0.00003 2.59354
R32 2.57067 0.00001 0.00000 0.00001 0.00001 2.57067
R33 2.27537 0.00001 0.00001 0.00001 0.00001 2.27538
R34 2.84760 0.00000 0.00000 0.00000 0.00000 2.84760
R35 2.28397 -0.00001 0.00000 0.00000 0.00000 2.28396
R36 2.84823 0.00000 0.00000 0.00000 0.00000 2.84823
R37 2.05666 0.00000 0.00001 0.00000 0.00001 2.05667
R38 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717
R39 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547
R40 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735
R41 2.05702 0.00000 0.00000 0.00000 0.00001 2.05702
R42 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114
R43 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050
R44 2.06864 0.00000 0.00000 0.00000 0.00000 2.06865
R45 2.90880 0.00000 -0.00001 0.00000 -0.00001 2.90879
R46 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633
R47 2.78851 0.00000 0.00000 0.00000 0.00000 2.78851
R48 2.77891 0.00000 0.00001 0.00000 0.00001 2.77892
R49 2.76213 0.00000 0.00000 0.00000 0.00000 2.76213
R50 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767
R51 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435
R52 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538
R53 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271
R54 2.06506 0.00000 0.00000 0.00000 0.00000 2.06507
A1 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294
A2 2.22634 0.00000 0.00001 0.00000 0.00001 2.22635
A3 1.96301 0.00000 -0.00001 0.00000 -0.00001 1.96300
A4 2.05431 0.00000 0.00000 0.00000 0.00001 2.05431
A5 2.08594 0.00000 -0.00002 0.00000 -0.00002 2.08592
A6 2.13981 0.00000 0.00001 0.00000 0.00002 2.13983
A7 2.11799 0.00000 -0.00001 0.00000 -0.00001 2.11798
A8 2.07297 0.00000 0.00001 0.00000 0.00001 2.07298
A9 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163
A10 2.10228 0.00000 0.00001 0.00000 0.00001 2.10228
A11 2.08053 0.00000 0.00001 0.00000 0.00001 2.08054
A12 2.10037 0.00000 -0.00001 0.00000 -0.00002 2.10036
A13 2.03613 0.00000 0.00000 0.00000 0.00000 2.03613
A14 2.17976 0.00000 -0.00001 0.00000 -0.00001 2.17975
A15 2.06161 0.00000 0.00001 0.00000 0.00001 2.06162
A16 2.14703 0.00000 0.00000 0.00000 -0.00001 2.14702
A17 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818
A18 2.21302 0.00000 0.00001 0.00000 0.00001 2.21303
A19 1.86431 0.00000 0.00000 0.00000 0.00000 1.86431
A20 1.75295 0.00000 0.00000 0.00000 -0.00001 1.75295
A21 1.95714 0.00000 0.00000 0.00000 0.00000 1.95714
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27 H 4.497934 5.372194 5.468711 4.717096 3.708509
28 H 4.343191 5.222821 5.835953 5.656980 4.867254
29 H 4.224842 5.531525 6.428277 6.268975 5.155096
30 H 3.060400 4.363972 5.416688 5.498827 4.537630
31 H 3.339482 2.605430 2.918062 3.762155 4.329012
32 H 4.800506 3.898886 4.274690 5.336703 6.047271
33 H 4.402773 3.217016 3.045487 4.100363 5.110801
34 H 4.595989 4.982393 5.804112 6.170926 5.874636
35 H 4.025558 4.092609 5.106633 5.845678 5.811264
36 H 2.840943 3.281529 4.156910 4.546409 4.255837
37 C 4.186733 5.134135 5.004191 3.925947 2.588726
38 H 4.409728 5.689529 6.063523 5.350020 3.968909
39 H 4.192964 5.476622 6.038065 5.588990 4.341396
40 H 3.225720 4.293200 4.869740 4.660336 3.708183
41 H 5.133935 6.041876 5.832719 4.676629 3.441882
42 N 4.827063 5.799274 5.686700 4.641138 3.362048
43 C 4.188736 5.153384 5.201637 4.409819 3.243185
44 H 4.526502 4.948394 4.263558 2.920403 2.170991
45 C 5.981059 7.079819 7.084258 6.068061 4.746022
46 H 3.895052 4.608663 4.457999 3.652822 2.718668
47 H 5.115274 6.053253 6.112768 5.360663 4.280491
48 H 6.620610 7.675892 7.575888 6.453911 5.160570
49 H 5.926308 7.152980 7.363976 6.486552 5.104470
50 H 6.654652 7.709532 7.681663 6.677093 5.428857
6 7 8 9 10
6 C 0.000000
7 C 1.505898 0.000000
8 C 2.452538 1.548517 0.000000
9 C 2.484684 3.006891 2.607869 0.000000
10 C 2.984601 2.515957 1.507299 3.211099 0.000000
11 C 3.359244 2.877379 2.464271 4.313550 1.335122
12 C 3.361529 2.565580 2.831217 4.960544 2.457749
13 C 2.352978 1.555654 2.644517 4.393676 2.971021
14 O 2.287210 2.429193 3.688298 4.718623 3.812620
15 O 3.665777 4.754643 5.917534 5.726827 5.882087
16 O 4.427469 3.838865 4.270668 6.266364 3.736367
17 C 4.734401 5.849351 6.853015 6.604430 6.557592
18 C 4.826858 4.637684 5.164209 6.776583 4.445384
19 O 5.794518 6.824507 7.915721 7.760805 7.639987
20 O 5.885853 5.676707 6.294615 7.942137 5.628438
21 C 4.884378 6.072495 6.772570 6.344487 6.219315
22 C 4.484280 4.709829 5.114358 6.225940 4.182355
23 H 3.814647 5.304647 6.086500 4.732640 6.124394
24 H 3.365675 4.729118 4.995980 2.840468 5.203188
25 C 2.535153 1.549465 2.515942 3.596664 3.856735
26 H 3.142777 3.731212 3.064586 1.095720 3.182485
27 H 3.674393 3.449906 2.249946 3.236230 1.086170
28 H 4.237229 3.933770 3.466753 5.080348 2.114579
29 H 4.047583 2.906499 2.936145 5.393261 2.798906
30 H 3.189545 2.214171 3.349783 5.208787 3.879180
31 H 4.164681 5.293190 5.840885 5.523364 5.189262
32 H 5.821421 6.907780 7.553436 7.290894 6.853369
33 H 5.220093 6.552084 7.197959 6.364157 6.714798
34 H 5.173155 5.337640 5.451959 6.591073 4.279973
35 H 5.016045 5.442051 6.009521 6.870385 5.156923
36 H 3.494386 3.886057 4.286616 5.170949 3.423630
37 C 2.832074 2.492146 1.564064 1.554566 2.614541
38 H 3.407417 2.168830 1.098284 3.517511 2.111623
39 H 3.459090 2.157934 2.777948 4.398415 4.096738
40 H 2.780135 2.182387 3.475030 4.272468 4.679567
41 H 3.814669 3.443127 2.169281 2.149043 2.822273
42 N 3.498131 2.951119 2.504915 2.487417 3.879611
43 C 3.057758 2.552275 2.930844 3.023334 4.386576
44 H 3.266719 3.802232 3.496963 1.093598 4.260307
45 C 4.711834 3.808311 3.113169 3.792919 4.429255
46 H 2.818613 2.882048 3.442521 2.739223 4.745899
47 H 4.085294 3.494118 3.874608 4.014248 5.368182
48 H 5.302045 4.492788 3.474750 3.967790 4.544386
49 H 4.781904 3.597374 2.929689 4.343097 4.197896
50 H 5.418694 4.560641 4.103002 4.534051 5.480426
11 12 13 14 15
11 C 0.000000
12 C 1.511030 0.000000
13 C 2.576256 1.545530 0.000000
14 O 3.314302 2.508283 1.470802 0.000000
15 O 5.525725 5.195992 4.345071 2.919736 0.000000
16 O 2.521523 1.443824 2.470941 2.876851 5.277134
17 C 6.081139 5.908355 5.340257 3.927317 1.372442
18 C 3.183188 2.521665 3.287892 3.075784 4.759180
19 O 7.064055 6.744843 6.171184 4.717417 2.199652
20 O 4.348984 3.557545 4.222994 3.909947 5.310390
21 C 5.801838 5.996584 5.709154 4.478953 2.481819
22 C 3.071385 3.053130 3.697565 3.195158 4.163597
23 H 6.291623 6.495707 5.648487 4.600038 2.682312
24 H 5.875934 6.430468 5.677290 5.207020 4.590876
25 C 4.314836 3.775783 2.570054 3.392951 5.555104
26 H 4.308690 5.246600 4.955735 5.232751 6.072042
27 H 2.104703 3.458167 4.033651 4.749785 6.504816
28 H 1.082999 2.242340 3.497404 4.012437 5.923061
29 H 2.103466 1.096371 2.097428 3.359418 6.183640
30 H 3.458123 2.153090 1.089225 2.043927 4.878036
31 H 4.803194 5.152611 4.995422 3.937149 2.670715
32 H 6.289693 6.489752 6.387998 5.176800 3.319851
33 H 6.482802 6.793819 6.411651 5.212291 2.981609
34 H 3.158810 3.501046 4.444682 4.163777 5.122144
35 H 4.117780 4.006174 4.408812 3.585168 3.806815
36 H 2.542304 2.739161 3.139082 2.617573 3.634040
37 C 3.825376 4.358348 3.942109 4.736050 6.463564
38 H 2.872423 3.010153 3.004738 4.303053 6.796004
39 H 4.463682 3.771892 2.812839 3.928646 6.391245
40 H 4.948517 4.198366 2.759336 3.205815 5.111998
41 H 4.140289 4.910699 4.775742 5.646071 7.378516
42 N 4.963626 5.153054 4.453029 5.308122 7.083902
43 C 5.200723 5.015833 3.935660 4.617924 6.317490
44 H 5.389976 5.966137 5.266946 5.549707 6.328034
45 C 5.471749 5.598384 5.115243 6.221159 8.316537
46 H 5.554657 5.447387 4.255393 4.602256 5.794447
47 H 6.154340 5.845972 4.733546 5.446754 7.139958
48 H 5.696329 6.067528 5.799753 6.917419 8.963751
49 H 5.056384 5.010865 4.657861 5.921771 8.302950
50 H 6.484017 6.482916 5.851473 6.906341 8.917340
16 17 18 19 20
16 O 0.000000
17 C 5.781754 0.000000
18 C 1.360342 4.971196 0.000000
19 O 6.425574 1.204080 5.508145 0.000000
20 O 2.188684 5.390628 1.208622 5.682410 0.000000
21 C 5.953329 1.506887 5.086427 2.396909 5.650551
22 C 2.496135 4.130444 1.507221 4.829382 2.381543
23 H 7.027949 3.045086 6.684897 3.996592 7.495931
24 H 7.385336 5.188313 7.406342 6.284778 8.450734
25 C 4.951852 6.806558 5.857135 7.687218 6.769252
26 H 6.498278 6.758981 6.903627 7.952303 8.096929
27 H 4.623701 7.059007 5.199084 8.186474 6.385281
28 H 2.718795 6.250995 3.065070 7.196768 4.167161
29 H 1.972373 6.960884 3.283970 7.767302 4.146302
30 H 2.747480 5.938866 3.686986 6.630287 4.391863
31 H 5.238439 2.177313 4.486432 3.241175 5.231439
32 H 6.239464 2.112793 5.193615 2.556455 5.591122
33 H 6.897872 2.133274 6.110248 2.921654 6.725976
34 H 2.975264 4.958122 2.119752 5.662230 2.866456
35 H 3.329473 3.481187 2.112489 4.008158 2.539180
36 H 2.721398 3.802696 2.186770 4.712757 3.247987
37 C 5.782646 7.429250 6.572665 8.548441 7.726118
38 H 4.416385 7.762346 5.511024 8.775720 6.566731
39 H 4.905651 7.616461 5.989504 8.453101 6.833212
40 H 5.156550 6.435431 5.935737 7.202605 6.730591
41 H 6.331881 8.252863 7.143298 9.400462 8.316318
42 N 6.564747 8.204768 7.469952 9.256920 8.551997
43 C 6.305150 7.560769 7.164505 8.513451 8.152208
44 H 7.282652 7.245690 7.805151 8.375979 8.953135
45 C 6.997753 9.442955 8.071981 10.473691 9.110870
46 H 6.680232 7.031680 7.368094 7.985890 8.361758
47 H 7.090271 8.431908 8.014210 9.323302 8.940499
48 H 7.485499 10.009831 8.541337 11.090373 9.622218
49 H 6.348711 9.424923 7.520879 10.412463 8.499139
50 H 7.846771 10.109596 8.936572 11.102227 9.934430
21 22 23 24 25
21 C 0.000000
22 C 3.879271 0.000000
23 H 3.024755 5.730498 0.000000
24 H 4.839402 6.484132 2.463711 0.000000
25 C 7.241895 6.115733 6.038544 5.374119 0.000000
26 H 6.253200 6.177497 4.898241 2.891550 4.558074
27 H 6.508604 4.721687 6.396094 5.210852 4.719213
28 H 5.787135 2.761989 6.711727 6.411794 5.392771
29 H 7.090328 4.036992 7.452583 7.203868 3.801656
30 H 6.503796 4.420119 6.405200 6.535180 2.592942
31 H 1.088344 3.179912 3.076995 4.379435 6.578421
32 H 1.088607 3.956836 4.074437 5.858519 8.136541
33 H 1.093001 4.866967 2.557579 4.430573 7.650603
34 H 4.434440 1.093992 6.412618 6.964234 6.810523
35 H 3.287504 1.088530 5.567460 6.708393 6.781587
36 H 3.491138 1.085416 4.876002 5.433872 5.344264
37 C 7.274384 6.321537 5.995733 4.354201 2.912325
38 H 7.747140 5.708150 7.138167 6.047530 2.673359
39 H 8.063433 6.468270 7.078071 6.410569 1.095663
40 H 7.083006 6.249015 5.822143 5.535003 1.094681
41 H 7.947739 6.846997 6.780669 4.947505 3.895944
42 N 8.261188 7.405550 6.655378 5.037293 2.531627
43 C 7.872515 7.215651 6.159935 4.974290 1.539265
44 H 7.037338 7.259449 5.022212 2.869899 4.024727
45 C 9.506808 8.192179 8.078469 6.467651 3.231391
46 H 7.351885 7.249050 5.333417 4.141946 2.158354
47 H 8.843550 8.179088 7.022136 5.865709 2.171338
48 H 9.922404 8.566400 8.547993 6.736198 4.183403
49 H 9.543202 7.817090 8.406957 7.026623 3.052481
50 H 10.271855 9.110897 8.637857 7.029207 3.661565
26 27 28 29 30
26 H 0.000000
27 H 2.861245 0.000000
28 H 4.880568 2.452636 0.000000
29 H 5.734671 3.773069 2.806242 0.000000
30 H 5.877506 4.962423 4.345300 2.282301 0.000000
31 H 5.368333 5.438889 4.774613 6.242711 5.889140
32 H 7.127030 7.109193 6.108134 7.581922 7.154528
33 H 6.220118 6.896977 6.507138 7.876691 7.237622
34 H 6.380755 4.620144 2.483955 4.368883 5.205314
35 H 6.829380 5.669993 3.825342 5.003252 5.058630
36 H 5.135185 3.961641 2.486119 3.813652 4.036086
37 C 2.168037 2.813186 4.715827 4.491189 4.608064
38 H 3.981608 2.806265 3.839923 2.697388 3.424015
39 H 5.291057 4.996257 5.531685 3.485652 2.539233
40 H 5.264857 5.586794 5.993127 4.331385 2.559500
41 H 2.298356 2.655678 4.888731 4.943172 5.455908
42 N 3.353423 4.218551 5.945679 5.108294 4.827971
43 C 4.079901 4.984723 6.255779 5.046699 4.116756
44 H 1.748783 4.235484 6.170111 6.343400 5.983381
45 C 4.485038 4.740280 6.425600 5.265469 5.309730
46 H 3.832833 5.272818 6.566430 5.674444 4.553967
47 H 5.063397 5.969504 7.223300 5.746365 4.705516
48 H 4.428149 4.614437 6.543965 5.727573 6.107785
49 H 5.010809 4.661544 6.011741 4.507128 4.722078
50 H 5.307582 5.818283 7.465519 6.118149 5.910376
31 32 33 34 35
31 H 0.000000
32 H 1.789104 0.000000
33 H 1.763553 1.765932 0.000000
34 H 3.666657 4.367596 5.354556 0.000000
35 H 2.855990 3.168833 4.348331 1.764960 0.000000
36 H 2.618992 3.844993 4.361114 1.767638 1.784501
37 C 6.380017 8.158001 7.479490 6.644010 7.132242
38 H 6.816777 8.486587 8.230771 5.996828 6.664108
39 H 7.364974 8.895883 8.554249 7.106431 7.212061
40 H 6.562201 7.986433 7.496773 7.072745 6.772099
41 H 6.994802 8.779947 8.126684 7.010893 7.717844
42 N 7.460103 9.203288 8.443330 7.843078 8.181132
43 C 7.202658 8.848134 8.090283 7.837362 7.876985
44 H 6.305963 8.029796 6.927994 7.655257 7.852674
45 C 8.658482 10.400546 9.763816 8.551069 9.060393
46 H 6.767255 8.378515 7.451886 7.919001 7.797963
47 H 8.220507 9.827703 9.051844 8.827732 8.830160
48 H 9.016878 10.788923 10.141785 8.800975 9.478024
49 H 8.678547 10.378206 9.918839 8.167529 8.727607
50 H 9.479886 11.203190 10.491984 9.531492 9.941468
36 37 38 39 40
36 H 0.000000
37 C 5.371614 0.000000
38 H 5.015243 2.152385 0.000000
39 H 5.815943 3.390984 2.485743 0.000000
40 H 5.528616 3.871801 3.705935 1.761379 0.000000
41 H 5.934074 1.093455 2.481484 4.199477 4.906264
42 N 6.481787 1.475614 2.646769 2.897523 3.449532
43 C 6.321093 2.445063 3.151585 2.181675 2.165079
44 H 6.193390 2.158184 4.270148 4.847883 4.622503
45 C 7.365592 2.463432 2.703469 3.081441 4.203571
46 H 6.290920 2.770305 3.934993 3.064741 2.417816
47 H 7.323827 3.373251 3.874585 2.462963 2.544073
48 H 7.735272 2.663545 3.071202 4.058575 5.199728
49 H 7.095126 2.864868 2.184286 2.564607 4.045702
50 H 8.280412 3.388473 3.693607 3.466651 4.467276
41 42 43 44 45
41 H 0.000000
42 N 2.069840 0.000000
43 C 3.357905 1.470540 0.000000
44 H 2.607929 2.520022 3.055371 0.000000
45 C 2.557249 1.461656 2.454921 3.842303 0.000000
46 H 3.735597 2.090624 1.094165 2.581671 3.346891
47 H 4.144441 2.089417 1.092406 3.863941 2.563949
48 H 2.285725 2.094355 3.387566 3.992129 1.092951
49 H 3.011967 2.172714 2.813500 4.612447 1.102124
50 H 3.538130 2.090594 2.689301 4.371534 1.092786
46 47 48 49 50
46 H 0.000000
47 H 1.751394 0.000000
48 H 4.145514 3.578351 0.000000
49 H 3.849467 2.929549 1.773128 0.000000
50 H 3.534692 2.340642 1.766767 1.770543 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634465 -0.701649 -0.621670
2 6 0 -1.523684 -1.752886 -0.430303
3 6 0 -1.059819 -2.881096 0.258615
4 6 0 0.216980 -2.914961 0.819284
5 6 0 1.111617 -1.850391 0.617915
6 6 0 0.674278 -0.817208 -0.187838
7 6 0 1.461701 0.396780 -0.604882
8 6 0 2.317927 0.816307 0.615274
9 6 0 2.440467 -1.689738 1.326401
10 6 0 1.445530 1.336693 1.728859
11 6 0 0.388207 2.102351 1.448883
12 6 0 0.115964 2.491456 0.014416
13 6 0 0.306595 1.354636 -1.015129
14 8 0 -0.898190 0.524691 -1.166604
15 8 0 -2.790023 -1.693399 -1.005659
16 8 0 -1.088354 3.243845 -0.246653
17 6 0 -3.961332 -1.773361 -0.294857
18 6 0 -2.368010 2.920426 0.082607
19 8 0 -4.984640 -1.820062 -0.927682
20 8 0 -3.244226 3.567349 -0.441322
21 6 0 -3.902073 -1.796121 1.210693
22 6 0 -2.658433 1.877542 1.131303
23 1 0 -1.725802 -3.726780 0.382718
24 1 0 0.510768 -3.772207 1.414977
25 6 0 2.408800 0.098112 -1.794269
26 1 0 2.235228 -1.671743 2.402577
27 1 0 1.707887 1.117697 2.759865
28 1 0 -0.214792 2.545851 2.231561
29 1 0 0.883878 3.224302 -0.259949
30 1 0 0.465003 1.802392 -1.995350
31 1 0 -3.057131 -1.240323 1.612755
32 1 0 -4.839628 -1.391999 1.588505
33 1 0 -3.816476 -2.830872 1.552180
34 1 0 -2.689615 2.374448 2.105434
35 1 0 -3.647614 1.469592 0.931314
36 1 0 -1.923550 1.080048 1.176877
37 6 0 3.233582 -0.405918 0.952971
38 1 0 2.985933 1.634981 0.315660
39 1 0 2.884437 1.038148 -2.095233
40 1 0 1.831802 -0.259199 -2.653181
41 1 0 3.847830 -0.141886 1.818205
42 7 0 4.169752 -0.685459 -0.152868
43 6 0 3.470150 -0.951551 -1.418664
44 1 0 3.094589 -2.549830 1.158107
45 6 0 5.254041 0.287189 -0.274159
46 1 0 2.989487 -1.931818 -1.346297
47 1 0 4.215822 -1.030600 -2.213067
48 1 0 5.764491 0.380609 0.687744
49 1 0 4.944649 1.296755 -0.589957
50 1 0 5.979860 -0.078435 -1.004698
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000003 0.000001 0.000007 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 7 Conv=0.55D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001620 -0.000003705 0.000000471
2 6 -0.000001135 0.000003675 0.000001174
3 6 -0.000000932 -0.000000045 -0.000000552
4 6 -0.000001178 -0.000001561 0.000000911
5 6 0.000001188 -0.000000363 -0.000002009
6 6 0.000000498 0.000003979 0.000001237
7 6 0.000000133 -0.000000726 0.000001261
8 6 -0.000001130 -0.000000260 -0.000001303
9 6 -0.000000883 0.000000440 -0.000000405
10 6 0.000000002 0.000000389 -0.000000074
11 6 0.000000611 -0.000000551 -0.000000540
12 6 0.000000565 0.000001552 0.000003818
13 6 -0.000000270 -0.000003728 0.000001262
14 8 -0.000000949 0.000003105 -0.000001086
15 8 0.000000505 -0.000003611 -0.000002435
16 8 0.000003160 0.000002151 -0.000005008
17 6 0.000000568 0.000003792 0.000001154
18 6 -0.000001695 -0.000004434 0.000001483
19 8 0.000000954 -0.000001630 -0.000000006
20 8 0.000000331 0.000001491 0.000000640
21 6 -0.000000302 -0.000000970 0.000000734
22 6 0.000000957 0.000001032 0.000001273
23 1 -0.000000191 0.000000436 -0.000000240
24 1 -0.000000536 0.000000094 -0.000000805
25 6 -0.000000351 0.000001099 -0.000000160
26 1 -0.000000166 0.000000188 -0.000000261
27 1 0.000000165 -0.000000482 -0.000000376
28 1 0.000000499 -0.000000812 -0.000000272
29 1 0.000000927 -0.000000753 0.000000586
30 1 0.000000307 0.000000809 0.000000834
31 1 0.000000507 -0.000000191 -0.000000772
32 1 0.000000469 -0.000000062 -0.000000299
33 1 0.000000035 0.000000005 -0.000000980
34 1 0.000001067 -0.000000972 -0.000000730
35 1 0.000000765 -0.000000278 -0.000000009
36 1 -0.000000504 -0.000000687 -0.000000933
37 6 -0.000000444 0.000000255 -0.000000188
38 1 -0.000000181 -0.000000371 0.000000613
39 1 -0.000000044 0.000000004 0.000000361
40 1 -0.000000344 0.000000491 0.000000407
41 1 -0.000000540 -0.000000335 -0.000000307
42 7 -0.000001391 0.000000553 0.000001106
43 6 0.000000356 -0.000001255 0.000000333
44 1 -0.000000273 0.000000042 -0.000000422
45 6 0.000000236 0.000000942 -0.000000453
46 1 -0.000000840 0.000000312 0.000000079
47 1 -0.000000719 0.000000370 0.000000273
48 1 -0.000000376 -0.000000126 -0.000000225
49 1 -0.000000206 0.000000453 0.000000666
50 1 -0.000000846 0.000000252 0.000000173
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21 22 23
DE= -5.30D-09 DEPred=-2.80D-09 R= 1.89D+00
ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0 -1
ITU= 0 1 0
Eigenvalues --- 0.00104 0.00122 0.00446 0.00542 0.00710
Eigenvalues --- 0.00841 0.00957 0.01031 0.01093 0.01310
Eigenvalues --- 0.01340 0.01428 0.01757 0.01909 0.02213
Eigenvalues --- 0.02375 0.02548 0.02729 0.02765 0.02783
Eigenvalues --- 0.02822 0.02932 0.03081 0.03347 0.03516
Eigenvalues --- 0.03966 0.04186 0.04239 0.04308 0.04534
Eigenvalues --- 0.04666 0.04948 0.05063 0.05146 0.05229
Eigenvalues --- 0.05436 0.05606 0.05714 0.05752 0.05902
Eigenvalues --- 0.06585 0.06762 0.06858 0.06968 0.06987
Eigenvalues --- 0.07038 0.07235 0.07610 0.07671 0.07904
Eigenvalues --- 0.08082 0.08148 0.08626 0.08824 0.09718
Eigenvalues --- 0.09817 0.10293 0.10632 0.11203 0.12805
Eigenvalues --- 0.14158 0.15264 0.15615 0.15665 0.15909
Eigenvalues --- 0.15941 0.15988 0.16000 0.16006 0.16025
Eigenvalues --- 0.16043 0.16098 0.16216 0.16271 0.16341
Eigenvalues --- 0.16538 0.18059 0.19529 0.21509 0.22362
Eigenvalues --- 0.22499 0.23050 0.23676 0.24323 0.24482
Eigenvalues --- 0.24574 0.25012 0.25141 0.25347 0.26183
Eigenvalues --- 0.26642 0.26899 0.27305 0.27849 0.28747
Eigenvalues --- 0.29330 0.29955 0.30478 0.30652 0.30890
Eigenvalues --- 0.31250 0.31820 0.31878 0.31956 0.31982
Eigenvalues --- 0.32012 0.32040 0.32078 0.32117 0.32173
Eigenvalues --- 0.32196 0.32206 0.32220 0.32230 0.32263
Eigenvalues --- 0.32288 0.32381 0.32506 0.32727 0.33180
Eigenvalues --- 0.33358 0.33394 0.33525 0.34868 0.35205
Eigenvalues --- 0.35558 0.36080 0.38042 0.40593 0.41794
Eigenvalues --- 0.44435 0.46370 0.48493 0.49378 0.50219
Eigenvalues --- 0.53202 0.53512 0.54180 0.55197 0.56026
Eigenvalues --- 0.57268 0.58922 0.99054 1.00271
-0.08388
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R3 2.58445 0.00000 0.00000 0.00000 0.00000 2.58444
R4 2.64740 0.00000 0.00000 0.00000 0.00000 2.64740
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R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764
R8 2.65521 0.00000 0.00000 0.00000 0.00001 2.65521
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Input orientation:
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38 H 6.816807 8.486644 8.230741 5.996945 6.664060
39 H 7.365015 8.895939 8.554234 7.106520 7.211989
40 H 6.562258 7.986491 7.496772 7.072835 6.772024
41 H 6.994846 8.779996 8.126648 7.011027 7.717807
42 N 7.460157 9.203335 8.443299 7.843207 8.181079
43 C 7.202710 8.848175 8.090255 7.837471 7.876914
44 H 6.306035 8.029839 6.927967 7.655397 7.852634
45 C 8.658539 10.400606 9.763791 8.551208 9.060353
46 H 6.767307 8.378543 7.451852 7.919104 7.797884
47 H 8.220559 9.827742 9.051816 8.827839 8.830085
48 H 9.016918 10.788968 10.141746 8.801094 9.477971
49 H 8.678614 10.378286 9.918831 8.167682 8.727583
50 H 9.479948 11.203251 10.491960 9.531637 9.941434
36 37 38 39 40
36 H 0.000000
37 C 5.371602 0.000000
38 H 5.015209 2.152383 0.000000
39 H 5.815957 3.390979 2.485724 0.000000
40 H 5.528673 3.871803 3.705921 1.761379 0.000000
41 H 5.934041 1.093455 2.481483 4.199469 4.906264
42 N 6.481792 1.475615 2.646772 2.897525 3.449533
43 C 6.321117 2.445063 3.151579 2.181678 2.165075
44 H 6.193410 2.158180 4.270138 4.847863 4.622487
45 C 7.365592 2.463438 2.703485 3.081444 4.203569
46 H 6.290952 2.770304 3.934983 3.064744 2.417815
47 H 7.323854 3.373250 3.874580 2.462970 2.544066
48 H 7.735238 2.663539 3.071193 4.058562 5.199720
49 H 7.095139 2.864889 2.184325 2.564590 4.045682
50 H 8.280430 3.388475 3.693635 3.466687 4.467296
41 42 43 44 45
41 H 0.000000
42 N 2.069843 0.000000
43 C 3.357908 1.470542 0.000000
44 H 2.607936 2.519997 3.055345 0.000000
45 C 2.557257 1.461658 2.454922 3.842282 0.000000
46 H 3.735600 2.090625 1.094165 2.581644 3.346891
47 H 4.144444 2.089418 1.092406 3.863910 2.563946
48 H 2.285719 2.094357 3.387569 3.992119 1.092951
49 H 3.011995 2.172715 2.813485 4.612436 1.102123
50 H 3.538128 2.090594 2.689316 4.371494 1.092786
46 47 48 49 50
46 H 0.000000
47 H 1.751395 0.000000
48 H 4.145520 3.578357 0.000000
49 H 3.849454 2.929519 1.773128 0.000000
50 H 3.534698 2.340657 1.766766 1.770542 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634466 -0.701655 -0.621671
2 6 0 -1.523685 -1.752886 -0.430295
3 6 0 -1.059827 -2.881095 0.258630
4 6 0 0.216972 -2.914960 0.819293
5 6 0 1.111617 -1.850396 0.617909
6 6 0 0.674283 -0.817218 -0.187850
7 6 0 1.461696 0.396777 -0.604884
8 6 0 2.317920 0.816300 0.615278
9 6 0 2.440472 -1.689753 1.326388
10 6 0 1.445523 1.336683 1.728862
11 6 0 0.388208 2.102351 1.448881
12 6 0 0.115972 2.491454 0.014415
13 6 0 0.306582 1.354628 -1.015130
14 8 0 -0.898197 0.524690 -1.166586
15 8 0 -2.790027 -1.693381 -1.005657
16 8 0 -1.088333 3.243874 -0.246641
17 6 0 -3.961333 -1.773379 -0.294867
18 6 0 -2.367997 2.920453 0.082612
19 8 0 -4.984638 -1.820082 -0.927703
20 8 0 -3.244203 3.567392 -0.441311
21 6 0 -3.902093 -1.796149 1.210684
22 6 0 -2.658439 1.877561 1.131294
23 1 0 -1.725811 -3.726777 0.382741
24 1 0 0.510760 -3.772197 1.414999
25 6 0 2.408806 0.098126 -1.794268
26 1 0 2.235249 -1.671783 2.402567
27 1 0 1.707871 1.117680 2.759869
28 1 0 -0.214800 2.545851 2.231554
29 1 0 0.883895 3.224284 -0.259963
30 1 0 0.464990 1.802380 -1.995353
31 1 0 -3.057187 -1.240300 1.612755
32 1 0 -4.839673 -1.392078 1.588486
33 1 0 -3.816439 -2.830894 1.552174
34 1 0 -2.689747 2.374490 2.105410
35 1 0 -3.647580 1.469550 0.931227
36 1 0 -1.923516 1.080111 1.176958
37 6 0 3.233580 -0.405925 0.952970
38 1 0 2.985927 1.634972 0.315664
39 1 0 2.884443 1.038167 -2.095217
40 1 0 1.831816 -0.259176 -2.653188
41 1 0 3.847823 -0.141894 1.818209
42 7 0 4.169753 -0.685466 -0.152868
43 6 0 3.470149 -0.951544 -1.418668
44 1 0 3.094596 -2.549837 1.158064
45 6 0 5.254051 0.287175 -0.274155
46 1 0 2.989481 -1.931810 -1.346307
47 1 0 4.215823 -1.030592 -2.213070
48 1 0 5.764480 0.380614 0.687756
49 1 0 4.944671 1.296735 -0.589983
50 1 0 5.979883 -0.078469 -1.004670
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 6 Conv=0.39D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000000611 0.000000308 -0.000000160
2 6 -0.000000291 -0.000000662 0.000001009
3 6 -0.000000371 -0.000000803 -0.000000424
4 6 -0.000000745 0.000000888 -0.000000414
5 6 -0.000000748 -0.000000298 0.000000259
6 6 0.000000643 0.000000015 -0.000000036
7 6 0.000000043 0.000000859 0.000001194
8 6 -0.000000303 0.000000470 0.000000181
9 6 -0.000000878 0.000000059 -0.000000442
10 6 0.000000130 -0.000000191 -0.000000534
11 6 -0.000000146 -0.000000110 -0.000000154
12 6 0.000001910 0.000000266 0.000001971
13 6 -0.000000346 -0.000000620 -0.000001145
14 8 -0.000000263 0.000000141 0.000000271
15 8 0.000000093 0.000001074 -0.000000692
16 8 0.000000473 0.000000464 -0.000001447
17 6 0.000000039 -0.000000857 0.000000039
18 6 0.000000617 -0.000000227 0.000000938
19 8 -0.000000052 0.000000122 0.000000143
20 8 0.000000533 -0.000000668 0.000000138
21 6 0.000000257 -0.000000373 -0.000000201
22 6 0.000000875 -0.000000080 0.000000626
23 1 -0.000000224 0.000000083 -0.000000131
24 1 -0.000000435 -0.000000200 -0.000000376
25 6 -0.000000262 -0.000000061 0.000000011
26 1 -0.000000283 -0.000000218 -0.000000294
27 1 0.000000144 -0.000000384 -0.000000355
28 1 0.000000570 -0.000000331 -0.000000192
29 1 0.000000465 0.000000102 0.000000347
30 1 0.000000146 0.000000496 0.000000765
31 1 0.000000390 -0.000000074 -0.000000271
32 1 0.000000464 -0.000000240 -0.000000104
33 1 0.000000003 0.000000004 -0.000000543
34 1 0.000000952 -0.000000478 -0.000000531
35 1 0.000000794 -0.000000172 0.000000067
36 1 0.000000141 -0.000000376 -0.000000506
37 6 -0.000000104 0.000000034 -0.000000174
38 1 0.000000000 -0.000000096 0.000000010
39 1 -0.000000125 0.000000270 0.000000553
40 1 -0.000000253 0.000000394 0.000000379
41 1 -0.000000279 -0.000000205 -0.000000173
42 7 -0.000000305 0.000000009 -0.000000193
43 6 -0.000000483 0.000000580 0.000000201
44 1 -0.000000586 -0.000000054 -0.000000385
45 6 -0.000000331 0.000000169 0.000000070
46 1 -0.000000525 0.000000266 -0.000000012
47 1 -0.000000643 0.000000335 0.000000392
48 1 -0.000000411 -0.000000121 -0.000000112
49 1 -0.000000225 0.000000190 0.000000266
50 1 -0.000000675 0.000000299 0.000000168
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21 22 23 24
DE= -9.30D-10 DEPred=-5.70D-10 R= 1.63D+00
ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0 0
ITU= -1 0 1 0
Eigenvalues --- 0.00103 0.00116 0.00438 0.00519 0.00620
Eigenvalues --- 0.00786 0.00879 0.01022 0.01042 0.01336
Eigenvalues --- 0.01346 0.01430 0.01760 0.01910 0.02196
Eigenvalues --- 0.02381 0.02557 0.02727 0.02769 0.02806
Eigenvalues --- 0.02832 0.02946 0.03083 0.03348 0.03514
Eigenvalues --- 0.03930 0.04197 0.04250 0.04381 0.04532
Eigenvalues --- 0.04853 0.04946 0.05033 0.05089 0.05252
Eigenvalues --- 0.05420 0.05577 0.05718 0.05800 0.05901
Eigenvalues --- 0.06594 0.06784 0.06870 0.06969 0.06973
Eigenvalues --- 0.07007 0.07239 0.07556 0.07672 0.07975
Eigenvalues --- 0.08083 0.08199 0.08575 0.08791 0.09728
Eigenvalues --- 0.09819 0.10308 0.10672 0.11213 0.12912
Eigenvalues --- 0.14143 0.15377 0.15576 0.15649 0.15896
Eigenvalues --- 0.15928 0.15983 0.16003 0.16007 0.16015
Eigenvalues --- 0.16047 0.16099 0.16130 0.16268 0.16318
Eigenvalues --- 0.16509 0.18086 0.19640 0.21453 0.22223
Eigenvalues --- 0.22541 0.23056 0.23644 0.24191 0.24492
Eigenvalues --- 0.24570 0.25147 0.25242 0.25405 0.26137
Eigenvalues --- 0.26195 0.26890 0.27285 0.27851 0.28978
Eigenvalues --- 0.29604 0.30460 0.30634 0.30825 0.31001
Eigenvalues --- 0.31442 0.31834 0.31883 0.31956 0.31989
Eigenvalues --- 0.32023 0.32047 0.32083 0.32121 0.32187
Eigenvalues --- 0.32196 0.32211 0.32227 0.32234 0.32276
Eigenvalues --- 0.32337 0.32392 0.32422 0.32746 0.33186
Eigenvalues --- 0.33359 0.33397 0.33660 0.34916 0.35254
Eigenvalues --- 0.35570 0.36077 0.38099 0.40777 0.41233
Eigenvalues --- 0.44459 0.46298 0.48472 0.49898 0.50484
Eigenvalues --- 0.53229 0.53545 0.54298 0.55042 0.56212
Eigenvalues --- 0.57109 0.58787 0.99326 1.00311
-0.05164
R1 2.62694 0.00000 0.00000 0.00000 0.00000 2.62694
R2 2.61465 0.00000 0.00000 0.00000 0.00000 2.61465
R3 2.58444 0.00000 0.00000 0.00000 0.00000 2.58444
R4 2.64740 0.00000 0.00000 0.00000 0.00000 2.64740
R5 2.63087 0.00000 0.00000 0.00000 0.00000 2.63087
R6 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595
R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764
R8 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521
R9 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931
R10 2.61026 0.00000 0.00000 0.00000 0.00000 2.61026
R11 2.86192 0.00000 0.00000 0.00000 0.00000 2.86193
R12 2.84573 0.00000 0.00000 0.00000 0.00000 2.84573
R13 2.92628 0.00000 0.00000 0.00000 0.00000 2.92628
R14 2.93976 0.00000 0.00000 0.00000 0.00000 2.93977
R15 2.92807 0.00000 0.00000 0.00000 0.00000 2.92806
R16 2.84838 0.00000 0.00000 0.00000 0.00000 2.84838
R17 2.95566 0.00000 0.00000 0.00000 0.00000 2.95566
R18 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545
R19 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061
R20 2.93770 0.00000 0.00000 0.00000 0.00000 2.93770
R21 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660
R22 2.52302 0.00000 0.00000 0.00000 0.00000 2.52302
R23 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256
R24 2.85543 0.00000 0.00000 0.00000 0.00000 2.85543
R25 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657
R26 2.92063 0.00000 0.00000 0.00000 0.00000 2.92063
R27 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844
R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184
R29 2.77940 0.00000 -0.00001 0.00000 0.00000 2.77939
R30 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834
R31 2.59353 0.00000 0.00000 0.00000 0.00000 2.59353
R32 2.57069 0.00000 0.00001 0.00000 0.00001 2.57069
R33 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539
R34 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761
R35 2.28396 0.00000 0.00000 0.00000 0.00000 2.28396
R36 2.84824 0.00000 0.00000 0.00000 0.00000 2.84823
R37 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667
R38 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717
R39 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547
R40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735
R41 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703
R42 2.05114 0.00000 0.00000 0.00000 0.00000 2.05113
R43 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050
R44 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865
R45 2.90879 0.00000 0.00000 0.00000 0.00000 2.90879
R46 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633
R47 2.78851 0.00000 0.00000 0.00000 0.00000 2.78851
R48 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892
R49 2.76213 0.00000 0.00000 0.00000 0.00000 2.76213
R50 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767
R51 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435
R52 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538
R53 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271
R54 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507
A1 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294
A2 2.22635 0.00000 0.00000 0.00000 0.00000 2.22635
A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300
A4 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432
A5 2.08591 0.00000 0.00000 0.00000 0.00000 2.08590
A6 2.13984 0.00000 0.00000 0.00000 0.00000 2.13984
A7 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798
A8 2.07298 0.00000 0.00000 0.00000 0.00000 2.07299
A9 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163
A10 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228
A11 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055
A12 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035
A13 2.03613 0.00000 0.00000 0.00000 0.00000 2.03614
A14 2.17974 0.00000 0.00000 0.00000 0.00000 2.17974
A15 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163
A16 2.14701 0.00000 0.00000 0.00000 0.00000 2.14701
A17 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817
A18 2.21303 0.00000 0.00000 0.00000 0.00000 2.21303
A19 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430
A20 1.75295 0.00000 0.00000 0.00000 0.00000 1.75295
A21 1.95714 0.00000 0.00000 0.00000 0.00000 1.95715
A22 2.03929 0.00000 0.00000 0.00000 0.00000 2.03929
A23 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555
A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993
A25 1.93440 0.00000 0.00000 0.00000 0.00000 1.93440
A26 1.85680 0.00000 0.00000 0.00000 0.00000 1.85680
A27 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001
A28 2.03657 0.00000 0.00000 0.00000 0.00000 2.03658
A29 1.87154 0.00000 0.00000 0.00000 0.00000 1.87154
A30 1.86013 0.00000 0.00000 0.00000 0.00000 1.86013
A31 1.87220 0.00000 0.00000 0.00000 0.00000 1.87220
A32 2.00742 0.00000 0.00000 0.00000 0.00000 2.00742
A33 1.94917 0.00000 0.00000 0.00000 0.00000 1.94917
A34 1.89435 0.00000 0.00000 0.00000 0.00000 1.89435
A35 1.85053 0.00000 0.00000 0.00000 0.00000 1.85053
A36 1.88323 0.00000 0.00000 0.00000 0.00000 1.88323
A37 2.09603 0.00000 0.00000 0.00000 0.00000 2.09602
A38 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503
A39 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129
A40 2.08224 0.00000 0.00000 0.00000 0.00000 2.08223
A41 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261
A42 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180
A43 2.00508 0.00000 0.00000 0.00000 0.00000 2.00507
A44 2.04443 0.00000 0.00000 0.00000 -0.00001 2.04442
A45 1.85825 0.00000 0.00000 0.00000 0.00000 1.85825
A46 1.94523 0.00000 0.00000 0.00000 0.00001 1.94524
A47 1.81168 0.00000 0.00000 0.00000 0.00000 1.81169
A48 1.76262 0.00000 0.00000 0.00000 0.00000 1.76262
A49 1.94852 0.00000 0.00000 0.00000 0.00000 1.94852
A50 1.86288 0.00000 0.00000 0.00000 0.00000 1.86288
A51 1.96323 0.00000 0.00000 0.00000 -0.00001 1.96323
A52 1.96344 0.00000 0.00000 0.00000 0.00000 1.96344
A53 1.89130 0.00000 0.00000 0.00000 0.00000 1.89131
A54 1.83218 0.00000 0.00000 0.00000 0.00000 1.83218
A55 1.88283 0.00000 0.00000 0.00000 0.00000 1.88283
A56 2.16491 0.00000 0.00000 0.00000 0.00000 2.16490
A57 2.23569 0.00000 -0.00001 0.00000 -0.00001 2.23568
A58 2.04359 0.00000 0.00000 0.00000 0.00000 2.04360
A59 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690
A60 2.16269 0.00000 0.00000 0.00000 0.00000 2.16269
A61 2.03732 0.00000 0.00000 0.00001 0.00000 2.03732
A62 2.11085 0.00000 0.00000 0.00000 0.00000 2.11085
A63 2.13209 0.00000 0.00000 -0.00001 -0.00001 2.13208
A64 1.97350 0.00000 0.00000 0.00000 0.00000 1.97350
A65 1.88312 0.00000 0.00000 0.00000 0.00000 1.88312
A66 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662
A67 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926
A68 1.88310 0.00000 0.00000 0.00000 0.00000 1.88309
A69 1.88648 0.00000 0.00000 0.00000 0.00000 1.88648
A70 1.88678 0.00000 -0.00001 0.00000 -0.00001 1.88677
A71 1.88239 0.00000 0.00000 0.00000 0.00000 1.88239
A72 1.99013 0.00000 0.00001 0.00000 0.00001 1.99014
A73 1.88379 0.00000 0.00000 0.00000 0.00000 1.88379
A74 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193
A75 1.92582 0.00000 0.00000 0.00000 0.00000 1.92582
A76 1.88685 0.00000 0.00000 0.00000 0.00000 1.88685
A77 1.92093 0.00000 0.00000 0.00000 0.00000 1.92093
A78 1.94507 0.00000 0.00000 0.00000 0.00000 1.94507
A79 1.86851 0.00000 0.00000 0.00000 0.00000 1.86851
A80 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133
A81 1.90955 0.00000 0.00000 0.00000 0.00000 1.90955
A82 1.98071 0.00000 0.00000 0.00000 0.00000 1.98071
A83 1.88706 0.00000 0.00000 0.00000 0.00000 1.88706
A84 1.93655 0.00000 0.00000 0.00000 0.00000 1.93655
A85 1.87123 0.00000 0.00000 0.00000 0.00000 1.87122
A86 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542
A87 1.85704 0.00000 0.00000 0.00000 0.00000 1.85704
A88 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791
A89 1.98970 0.00000 0.00000 0.00000 0.00000 1.98970
A90 1.98439 0.00000 0.00000 0.00000 0.00000 1.98438
A91 1.99839 0.00000 0.00000 0.00000 0.00000 1.99839
A92 1.90094 0.00000 0.00000 0.00000 0.00000 1.90094
A93 1.92043 0.00000 0.00000 0.00000 0.00000 1.92044
A94 1.89038 0.00000 0.00000 0.00000 0.00000 1.89038
A95 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052
A96 1.85785 0.00000 0.00000 0.00000 0.00000 1.85785
A97 1.90743 0.00000 0.00000 0.00000 0.00000 1.90742
A98 2.00986 0.00000 0.00000 0.00000 0.00000 2.00985
A99 1.90238 0.00000 0.00000 0.00000 0.00000 1.90238
A100 1.88073 0.00000 0.00000 0.00000 0.00000 1.88073
A101 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257
A102 1.87694 0.00000 0.00000 0.00000 0.00000 1.87694
D1 0.04816 0.00000 0.00000 0.00000 0.00000 0.04816
D2 -3.01084 0.00000 0.00000 -0.00001 -0.00001 -3.01085
D3 -3.04418 0.00000 0.00001 0.00000 0.00001 -3.04417
D4 0.18001 0.00000 0.00001 0.00000 0.00000 0.18001
D5 -0.17924 0.00000 0.00000 0.00000 0.00000 -0.17925
D6 3.06275 0.00000 0.00001 0.00001 0.00002 3.06276
D7 2.92010 0.00000 -0.00001 0.00000 -0.00001 2.92009
D8 -0.12109 0.00000 0.00000 0.00000 0.00001 -0.12109
D9 3.02576 0.00000 0.00000 0.00000 -0.00001 3.02576
D10 -0.06963 0.00000 0.00001 0.00000 0.00000 -0.06963
D11 0.07949 0.00000 0.00000 0.00000 0.00000 0.07950
D12 -3.09909 0.00000 0.00000 0.00000 0.00000 -3.09909
D13 3.13575 0.00000 0.00000 0.00001 0.00001 3.13576
D14 -0.04283 0.00000 0.00000 0.00001 0.00001 -0.04282
D15 -2.13489 0.00000 -0.00001 0.00000 -0.00001 -2.13490
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44 H 5.389997 5.966133 5.266934 5.549690 6.328035
45 C 5.471750 5.598370 5.115263 6.221176 8.316555
46 H 5.554656 5.447372 4.255389 4.602271 5.794486
47 H 6.154334 5.845951 4.733553 5.446781 7.140002
48 H 5.696285 6.067472 5.799738 6.917400 8.963740
49 H 5.056411 5.010866 4.657887 5.921790 8.302963
50 H 6.484033 6.482929 5.851525 6.906393 8.917388
16 17 18 19 20
16 O 0.000000
17 C 5.781823 0.000000
18 C 1.360352 4.971238 0.000000
19 O 6.425657 1.204083 5.508196 0.000000
20 O 2.188688 5.390691 1.208620 5.682486 0.000000
21 C 5.953391 1.506888 5.086477 2.396909 5.650622
22 C 2.496151 4.130439 1.507220 4.829374 2.381536
23 H 7.027998 3.045065 6.684924 3.996569 7.495968
24 H 7.385369 5.188297 7.406367 6.284761 8.450764
25 C 4.951853 6.806590 5.857124 7.687259 6.769234
26 H 6.498353 6.758987 6.903710 7.952311 8.097010
27 H 4.623694 7.058950 5.199085 8.186426 6.385280
28 H 2.718769 6.250960 3.065059 7.196741 4.167150
29 H 1.972372 6.960895 3.283978 7.767329 4.146307
30 H 2.747495 5.938858 3.686959 6.630290 4.391829
31 H 5.238442 2.177306 4.486415 3.241158 5.231429
32 H 6.239594 2.112791 5.193739 2.556439 5.591269
33 H 6.897888 2.133285 6.110267 2.921691 6.726029
34 H 2.975339 4.958071 2.119735 5.662137 2.866353
35 H 3.329460 3.481038 2.112485 4.008016 2.539203
36 H 2.721402 3.802843 2.186788 4.712910 3.248024
37 C 5.782651 7.429242 6.572673 8.548439 7.726121
38 H 4.416357 7.762331 5.511002 8.775716 6.566703
39 H 4.905627 7.616490 5.989471 8.453141 6.833171
40 H 5.156564 6.435488 5.935733 7.202670 6.730579
41 H 6.331873 8.252842 7.143300 9.400449 8.316314
42 N 6.564748 8.204780 7.469955 9.256938 8.551993
43 C 6.305152 7.560797 7.164501 8.513484 8.152196
44 H 7.282674 7.245686 7.805177 8.375974 8.953156
45 C 6.997741 9.442969 8.071975 10.473714 9.110855
46 H 6.680245 7.031708 7.368099 7.985921 8.361757
47 H 7.090268 8.431944 8.014201 9.323346 8.940481
48 H 7.485440 10.009814 8.541289 11.090365 9.622162
49 H 6.348705 9.424943 7.520880 10.412490 8.499127
50 H 7.846791 10.109636 8.936593 11.102279 9.934444
21 22 23 24 25
21 C 0.000000
22 C 3.879288 0.000000
23 H 3.024736 5.730509 0.000000
24 H 4.839388 6.484163 2.463711 0.000000
25 C 7.241924 6.115741 6.038591 5.374152 0.000000
26 H 6.253214 6.177607 4.898222 2.891502 4.558087
27 H 6.508538 4.721705 6.396033 5.210797 4.719214
28 H 5.787097 2.761996 6.711694 6.411775 5.392762
29 H 7.090337 4.037012 7.452572 7.203843 3.801596
30 H 6.503788 4.420092 6.405191 6.535169 2.592935
31 H 1.088345 3.179871 3.077059 4.379505 6.578464
32 H 1.088607 3.956923 4.074401 5.858505 8.136607
33 H 1.092999 4.866958 2.557500 4.430476 7.650565
34 H 4.434415 1.093993 6.412687 6.964398 6.810692
35 H 3.287442 1.088531 5.567328 6.708302 6.781451
36 H 3.491250 1.085413 4.876113 5.433935 5.344316
37 C 7.274375 6.321570 5.995730 4.354193 2.912325
38 H 7.747118 5.708151 7.138155 6.047512 2.673343
39 H 8.063452 6.468259 7.078112 6.410595 1.095663
40 H 7.083060 6.249027 5.822215 5.535055 1.094681
41 H 7.947714 6.847026 6.780652 4.947484 3.895942
42 N 8.261198 7.405579 6.655403 5.037310 2.531629
43 C 7.872542 7.215671 6.159984 4.974331 1.539263
44 H 7.037352 7.259508 5.022222 2.869921 4.024698
45 C 9.506816 8.192202 8.078495 6.467668 3.231391
46 H 7.351918 7.249077 5.333474 4.141998 2.158353
47 H 8.843584 8.179103 7.022196 5.865757 2.171338
48 H 9.922377 8.566385 8.547998 6.736201 4.183386
49 H 9.543221 7.817124 8.406984 7.026646 3.052459
50 H 10.271882 9.110940 8.637899 7.029224 3.661603
26 27 28 29 30
26 H 0.000000
27 H 2.861292 0.000000
28 H 4.880649 2.452646 0.000000
29 H 5.734700 3.773075 2.806259 0.000000
30 H 5.877536 4.962432 4.345294 2.282301 0.000000
31 H 5.368409 5.438831 4.774542 6.242687 5.889114
32 H 7.127080 7.109181 6.108163 7.582001 7.154573
33 H 6.220029 6.896825 6.507040 7.876635 7.237560
34 H 6.381073 4.620391 2.484181 4.369060 5.205406
35 H 6.829397 5.669971 3.825359 5.003214 5.058467
36 H 5.135235 3.961514 2.485943 3.813612 4.036118
37 C 2.168041 2.813196 4.715839 4.491156 4.608070
38 H 3.981629 2.806275 3.839915 2.697342 3.424030
39 H 5.291068 4.996251 5.531661 3.485575 2.539238
40 H 5.264875 5.586797 5.993122 4.331331 2.559480
41 H 2.298352 2.655686 4.888739 4.943140 5.455917
42 N 3.353412 4.218562 5.945687 5.108248 4.827979
43 C 4.079898 4.984729 6.255778 5.046641 4.116747
44 H 1.748783 4.235511 6.170147 6.343365 5.983353
45 C 4.485034 4.740302 6.425607 5.265422 5.309749
46 H 3.832822 5.272820 6.566433 5.674392 4.553947
47 H 5.063388 5.969511 7.223297 5.746302 4.705511
48 H 4.428130 4.614419 6.543928 5.727486 6.107773
49 H 5.010843 4.661609 6.011778 4.507096 4.722098
50 H 5.307555 5.818303 7.465539 6.118131 5.910434
31 32 33 34 35
31 H 0.000000
32 H 1.789101 0.000000
33 H 1.763553 1.765933 0.000000
34 H 3.666614 4.367592 5.354524 0.000000
35 H 2.855865 3.168893 4.348265 1.764954 0.000000
36 H 2.619037 3.845152 4.361171 1.767640 1.784501
37 C 6.380042 8.158032 7.479393 6.644255 7.132171
38 H 6.816759 8.486617 8.230670 5.997034 6.664024
39 H 7.364995 8.895943 8.554202 7.106579 7.211921
40 H 6.562266 7.986518 7.496769 7.072893 6.771952
41 H 6.994810 8.779963 8.126567 7.011144 7.717790
42 N 7.460148 9.203332 8.443256 7.843310 8.181041
43 C 7.202717 8.848191 8.090236 7.837561 7.876863
44 H 6.306044 8.029835 6.927921 7.655518 7.852613
45 C 8.658516 10.400593 9.763741 8.551300 9.060310
46 H 6.767332 8.378570 7.451847 7.919199 7.797837
47 H 8.220571 9.827764 9.051808 8.827923 8.830029
48 H 9.016876 10.788934 10.141675 8.801176 9.477922
49 H 8.678583 10.378272 9.918777 8.167770 8.727539
50 H 9.479940 11.203254 10.491926 9.531734 9.941395
36 37 38 39 40
36 H 0.000000
37 C 5.371602 0.000000
38 H 5.015184 2.152382 0.000000
39 H 5.815961 3.390981 2.485722 0.000000
40 H 5.528709 3.871802 3.705919 1.761378 0.000000
41 H 5.934026 1.093455 2.481483 4.199472 4.906264
42 N 6.481800 1.475616 2.646767 2.897526 3.449533
43 C 6.321143 2.445063 3.151574 2.181678 2.165074
44 H 6.193437 2.158179 4.270134 4.847854 4.622473
45 C 7.365582 2.463439 2.703477 3.081443 4.203567
46 H 6.290993 2.770303 3.934979 3.064743 2.417814
47 H 7.323879 3.373251 3.874575 2.462970 2.544067
48 H 7.735203 2.663531 3.071167 4.058552 5.199713
49 H 7.095124 2.864899 2.184328 2.564578 4.045668
50 H 8.280435 3.388475 3.693635 3.466703 4.467309
41 42 43 44 45
41 H 0.000000
42 N 2.069843 0.000000
43 C 3.357908 1.470543 0.000000
44 H 2.607941 2.519994 3.055335 0.000000
45 C 2.557260 1.461658 2.454921 3.842284 0.000000
46 H 3.735599 2.090624 1.094165 2.581629 3.346890
47 H 4.144444 2.089418 1.092406 3.863900 2.563944
48 H 2.285712 2.094356 3.387569 3.992127 1.092951
49 H 3.012013 2.172715 2.813473 4.612439 1.102123
50 H 3.538124 2.090595 2.689324 4.371488 1.092786
46 47 48 49 50
46 H 0.000000
47 H 1.751395 0.000000
48 H 4.145522 3.578360 0.000000
49 H 3.849444 2.929503 1.773128 0.000000
50 H 3.534703 2.340668 1.766766 1.770542 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634466 -0.701655 -0.621683
2 6 0 -1.523688 -1.752884 -0.430312
3 6 0 -1.059833 -2.881103 0.258597
4 6 0 0.216970 -2.914979 0.819253
5 6 0 1.111618 -1.850416 0.617876
6 6 0 0.674287 -0.817228 -0.187872
7 6 0 1.461698 0.396777 -0.604880
8 6 0 2.317911 0.816282 0.615297
9 6 0 2.440474 -1.689785 1.326356
10 6 0 1.445503 1.336644 1.728884
11 6 0 0.388193 2.102321 1.448904
12 6 0 0.115978 2.491448 0.014441
13 6 0 0.306580 1.354633 -1.015114
14 8 0 -0.898200 0.524700 -1.166571
15 8 0 -2.790037 -1.693358 -1.005658
16 8 0 -1.088317 3.243892 -0.246608
17 6 0 -3.961333 -1.773371 -0.294855
18 6 0 -2.367992 2.920455 0.082601
19 8 0 -4.984648 -1.820081 -0.927675
20 8 0 -3.244188 3.567397 -0.441334
21 6 0 -3.902071 -1.796139 1.210696
22 6 0 -2.658462 1.877552 1.131264
23 1 0 -1.725820 -3.726783 0.382704
24 1 0 0.510757 -3.772222 1.414949
25 6 0 2.408818 0.098157 -1.794263
26 1 0 2.235254 -1.671848 2.402536
27 1 0 1.707838 1.117618 2.759889
28 1 0 -0.214824 2.545809 2.231576
29 1 0 0.883913 3.224271 -0.259921
30 1 0 0.464990 1.802391 -1.995334
31 1 0 -3.057174 -1.240265 1.612751
32 1 0 -4.839657 -1.392090 1.588509
33 1 0 -3.816384 -2.830879 1.552190
34 1 0 -2.689876 2.374493 2.105370
35 1 0 -3.647568 1.469491 0.931121
36 1 0 -1.923505 1.080138 1.176999
37 6 0 3.233576 -0.405943 0.952971
38 1 0 2.985915 1.634963 0.315701
39 1 0 2.884449 1.038208 -2.095191
40 1 0 1.831837 -0.259133 -2.653194
41 1 0 3.847809 -0.141926 1.818220
42 7 0 4.169761 -0.685452 -0.152865
43 6 0 3.470168 -0.951511 -1.418677
44 1 0 3.094603 -2.549861 1.158006
45 6 0 5.254049 0.287203 -0.274127
46 1 0 2.989509 -1.931782 -1.346339
47 1 0 4.215849 -1.030536 -2.213075
48 1 0 5.764457 0.380644 0.687795
49 1 0 4.944662 1.296760 -0.589957
50 1 0 5.979901 -0.078430 -1.004629
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000004 0.000001 0.000000 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 6 Conv=0.32D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000085 0.000001253 -0.000000111
2 6 -0.000000042 -0.000001284 0.000000418
3 6 -0.000000212 -0.000000446 -0.000000251
4 6 -0.000000409 0.000000832 -0.000000728
5 6 -0.000000824 0.000000025 0.000000618
6 6 0.000000332 -0.000000897 -0.000000222
7 6 0.000000022 0.000000606 0.000000594
8 6 -0.000000099 0.000000142 0.000000419
9 6 -0.000000440 -0.000000093 -0.000000340
10 6 0.000000212 -0.000000214 -0.000000425
11 6 -0.000000058 0.000000014 -0.000000310
12 6 0.000001362 -0.000000398 0.000000735
13 6 0.000000147 0.000000541 -0.000000819
14 8 0.000000313 -0.000000625 0.000000476
15 8 0.000000320 0.000001388 0.000000199
16 8 -0.000000193 -0.000000492 0.000000157
17 6 -0.000000389 -0.000001646 -0.000000200
18 6 0.000001200 0.000000838 0.000000212
19 8 0.000000246 0.000000926 0.000000192
20 8 0.000001141 -0.000000133 0.000000114
21 6 0.000000134 -0.000000174 -0.000000455
22 6 0.000000646 -0.000000216 0.000000300
23 1 -0.000000296 -0.000000036 -0.000000133
24 1 -0.000000501 -0.000000187 -0.000000257
25 6 -0.000000177 -0.000000088 0.000000005
26 1 -0.000000335 -0.000000125 -0.000000435
27 1 0.000000121 -0.000000277 -0.000000285
28 1 0.000000511 -0.000000257 -0.000000145
29 1 0.000000493 -0.000000008 0.000000259
30 1 0.000000263 0.000000140 0.000000523
31 1 0.000000194 -0.000000143 -0.000000168
32 1 0.000000381 -0.000000229 -0.000000158
33 1 -0.000000023 -0.000000065 -0.000000356
34 1 0.000000829 -0.000000342 -0.000000358
35 1 0.000000657 -0.000000132 0.000000080
36 1 0.000000383 -0.000000211 -0.000000101
37 6 -0.000000308 -0.000000011 -0.000000497
38 1 -0.000000010 -0.000000064 -0.000000078
39 1 -0.000000124 0.000000296 0.000000424
40 1 -0.000000284 0.000000321 0.000000409
41 1 -0.000000338 -0.000000045 -0.000000148
42 7 -0.000000074 -0.000000032 -0.000000052
43 6 -0.000000930 0.000000561 0.000000256
44 1 -0.000000644 0.000000005 -0.000000279
45 6 -0.000000635 0.000000067 0.000000151
46 1 -0.000000571 0.000000154 0.000000216
47 1 -0.000000622 0.000000276 0.000000322
48 1 -0.000000433 0.000000070 -0.000000129
49 1 -0.000000224 0.000000173 0.000000186
50 1 -0.000000626 0.000000243 0.000000173
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21 22 23 24 25
DE= 2.71D-10 DEPred=-1.47D-10 R=-1.84D+00
Trust test=-1.84D+00 RLast= 2.48D-04 DXMaxT set to 3.75D-01
ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1 0
ITU= 0 -1 0 1 0
Eigenvalues --- 0.00102 0.00115 0.00368 0.00511 0.00569
Eigenvalues --- 0.00767 0.00865 0.01027 0.01037 0.01335
Eigenvalues --- 0.01345 0.01432 0.01758 0.01913 0.02207
Eigenvalues --- 0.02398 0.02565 0.02724 0.02767 0.02793
Eigenvalues --- 0.02827 0.02934 0.03086 0.03353 0.03527
Eigenvalues --- 0.03907 0.04200 0.04257 0.04325 0.04480
Eigenvalues --- 0.04738 0.04961 0.05060 0.05121 0.05246
Eigenvalues --- 0.05351 0.05572 0.05723 0.05817 0.05904
Eigenvalues --- 0.06592 0.06780 0.06856 0.06969 0.06978
Eigenvalues --- 0.06993 0.07237 0.07566 0.07672 0.07970
Eigenvalues --- 0.08084 0.08168 0.08586 0.08808 0.09737
Eigenvalues --- 0.09824 0.10287 0.10620 0.11219 0.12872
Eigenvalues --- 0.14189 0.15415 0.15608 0.15655 0.15818
Eigenvalues --- 0.15919 0.15953 0.15998 0.16006 0.16010
Eigenvalues --- 0.16042 0.16087 0.16117 0.16272 0.16280
Eigenvalues --- 0.16507 0.18093 0.19594 0.21475 0.22239
Eigenvalues --- 0.22609 0.23217 0.23582 0.24279 0.24459
Eigenvalues --- 0.24516 0.25146 0.25181 0.25822 0.26200
Eigenvalues --- 0.26426 0.26963 0.27306 0.27896 0.28948
Eigenvalues --- 0.29542 0.30250 0.30545 0.30666 0.31074
Eigenvalues --- 0.31203 0.31795 0.31882 0.31959 0.31987
Eigenvalues --- 0.32015 0.32054 0.32081 0.32122 0.32180
Eigenvalues --- 0.32197 0.32215 0.32229 0.32242 0.32265
Eigenvalues --- 0.32281 0.32410 0.32476 0.32822 0.33209
Eigenvalues --- 0.33360 0.33397 0.33778 0.34847 0.35050
Eigenvalues --- 0.35678 0.36249 0.38139 0.40698 0.41809
Eigenvalues --- 0.44667 0.46384 0.48866 0.50082 0.50547
Eigenvalues --- 0.53290 0.53515 0.54234 0.55637 0.56122
Eigenvalues --- 0.57527 0.59037 0.99568 1.00361
-0.00713
R1 2.62694 0.00000 0.00000 0.00000 0.00000 2.62694
R2 2.61465 0.00000 0.00000 0.00000 0.00000 2.61465
R3 2.58444 0.00000 0.00000 0.00000 0.00000 2.58444
R4 2.64740 0.00000 0.00000 0.00000 0.00000 2.64740
R5 2.63087 0.00000 0.00000 0.00000 0.00000 2.63087
R6 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595
R7 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764
R8 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521
R9 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931
R10 2.61026 0.00000 0.00000 0.00000 0.00000 2.61026
R11 2.86193 0.00000 0.00000 0.00000 0.00000 2.86193
R12 2.84573 0.00000 0.00000 0.00000 0.00000 2.84573
R13 2.92628 0.00000 0.00000 0.00000 0.00000 2.92628
R14 2.93977 0.00000 0.00000 0.00000 0.00000 2.93977
R15 2.92806 0.00000 0.00000 0.00000 0.00000 2.92806
R16 2.84838 0.00000 0.00000 0.00000 0.00000 2.84838
R17 2.95566 0.00000 0.00000 0.00000 0.00000 2.95566
R18 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545
R19 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061
R20 2.93770 0.00000 0.00000 0.00000 0.00000 2.93770
R21 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660
R22 2.52302 0.00000 0.00000 0.00000 0.00000 2.52302
R23 2.05256 0.00000 0.00000 0.00000 0.00000 2.05256
R24 2.85543 0.00000 0.00000 0.00000 0.00000 2.85543
R25 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657
R26 2.92063 0.00000 0.00000 0.00000 0.00000 2.92062
R27 2.72844 0.00000 0.00000 0.00000 0.00000 2.72844
R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184
R29 2.77939 0.00000 0.00000 0.00000 0.00000 2.77939
R30 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834
R31 2.59353 0.00000 0.00000 0.00000 0.00000 2.59353
R32 2.57069 0.00000 0.00000 0.00000 0.00000 2.57069
R33 2.27539 0.00000 0.00000 0.00000 0.00000 2.27539
R34 2.84761 0.00000 0.00000 0.00000 0.00000 2.84761
R35 2.28396 0.00000 0.00000 0.00000 0.00000 2.28396
R36 2.84823 0.00000 0.00000 0.00000 0.00000 2.84823
R37 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667
R38 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717
R39 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547
R40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735
R41 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703
R42 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113
R43 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050
R44 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865
R45 2.90879 0.00000 0.00000 0.00000 0.00000 2.90879
R46 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633
R47 2.78851 0.00000 0.00000 0.00000 0.00000 2.78851
R48 2.77892 0.00000 0.00000 0.00000 0.00000 2.77892
R49 2.76213 0.00000 0.00000 0.00000 0.00000 2.76213
R50 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767
R51 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435
R52 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538
R53 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271
R54 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507
A1 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294
A2 2.22635 0.00000 0.00000 0.00000 0.00000 2.22634
A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300
A4 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432
A5 2.08590 0.00000 0.00000 0.00000 0.00000 2.08590
A6 2.13984 0.00000 0.00000 0.00000 0.00000 2.13984
A7 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798
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31 H 3.339502 2.605473 2.918138 3.762231 4.329071
32 H 4.800553 3.898907 4.274678 5.336698 6.047295
33 H 4.402697 3.216946 3.045382 4.100240 5.110686
34 H 4.596122 4.982460 5.804231 6.171132 5.874900
35 H 4.025361 4.092395 5.106473 5.845564 5.811165
36 H 2.841081 3.281677 4.157041 4.546515 4.255928
37 C 4.186732 5.134129 5.004191 3.925946 2.588725
38 H 4.409717 5.689509 6.063509 5.350006 3.968899
39 H 4.192988 5.476657 6.038109 5.589021 4.341407
40 H 3.225767 4.293271 4.869818 4.660393 3.708208
41 H 5.133926 6.041856 5.832703 4.676615 3.441875
42 N 4.827077 5.799294 5.686730 4.641164 3.362058
43 C 4.188759 5.153424 5.201691 4.409863 3.243200
44 H 4.526490 4.948389 4.263569 2.920420 2.170990
45 C 5.981075 7.079839 7.084288 6.068085 4.746033
46 H 3.895071 4.608706 4.458061 3.652874 2.718683
47 H 5.115302 6.053302 6.112833 5.360712 4.280507
48 H 6.620594 7.675880 7.575892 6.453917 5.160564
49 H 5.926326 7.152999 7.364006 6.486581 5.104491
50 H 6.654697 7.709581 7.681713 6.677125 5.428873
6 7 8 9 10
6 C 0.000000
7 C 1.505895 0.000000
8 C 2.452536 1.548522 0.000000
9 C 2.484686 3.006895 2.607873 0.000000
10 C 2.984608 2.515963 1.507299 3.211120 0.000000
11 C 3.359265 2.877381 2.464265 4.313582 1.335122
12 C 3.361547 2.565572 2.831200 4.960559 2.457747
13 C 2.352982 1.555660 2.644524 4.393686 2.971024
14 O 2.287212 2.429194 3.688281 4.718620 3.812582
15 O 3.665778 4.754636 5.917504 5.726826 5.882024
16 O 4.427529 3.838881 4.270659 6.266407 3.736362
17 C 4.734407 5.849351 6.852985 6.604418 6.557531
18 C 4.826898 4.637679 5.164202 6.776633 4.445389
19 O 5.794529 6.824520 7.915706 7.760796 7.639940
20 O 5.885887 5.676694 6.294600 7.942182 5.628441
21 C 4.884385 6.072484 6.772521 6.344474 6.219233
22 C 4.484334 4.709844 5.114380 6.226026 4.182387
23 H 3.814653 5.304653 6.086480 4.732635 6.124346
24 H 3.365675 4.729118 4.995958 2.840457 5.203149
25 C 2.535158 1.549464 2.515939 3.596664 3.856733
26 H 3.142805 3.731243 3.064615 1.095719 3.182544
27 H 3.674386 3.449908 2.249950 3.236246 1.086170
28 H 4.237247 3.933770 3.466752 5.080389 2.114585
29 H 4.047571 2.906461 2.936104 5.393241 2.798901
30 H 3.189532 2.214168 3.349796 5.208786 3.879193
31 H 4.164727 5.293187 5.840846 5.523416 5.189178
32 H 5.821474 6.907823 7.553444 7.290916 6.853353
33 H 5.220004 6.551983 7.197809 6.364029 6.714618
34 H 5.173398 5.337863 5.452230 6.591401 4.280271
35 H 5.015919 5.441904 6.009427 6.870336 5.156883
36 H 3.494499 3.886093 4.286574 5.171005 3.423522
37 C 2.832074 2.492150 1.564065 1.554566 2.614549
38 H 3.407411 2.168828 1.098283 3.517510 2.111622
39 H 3.459094 2.157934 2.777943 4.398412 4.096728
40 H 2.780146 2.182386 3.475028 4.272471 4.679569
41 H 3.814667 3.443131 2.169281 2.149044 2.822276
42 N 3.498133 2.951124 2.504920 2.487409 3.879618
43 C 3.057756 2.552272 2.930842 3.023327 4.386578
44 H 3.266699 3.802210 3.496955 1.093598 4.260326
45 C 4.711839 3.808322 3.113182 3.792918 4.429267
46 H 2.818604 2.882038 3.442514 2.739210 4.745898
47 H 4.085292 3.494116 3.874609 4.014237 5.368184
48 H 5.302027 4.492766 3.474717 3.967781 4.544348
49 H 4.781916 3.597390 2.929733 4.343120 4.197949
50 H 5.418716 4.560679 4.103029 4.534035 5.480448
11 12 13 14 15
11 C 0.000000
12 C 1.511029 0.000000
13 C 2.576251 1.545527 0.000000
14 O 3.314263 2.508273 1.470790 0.000000
15 O 5.525667 5.195968 4.345041 2.919713 0.000000
16 O 2.521513 1.443830 2.470960 2.876894 5.277170
17 C 6.081098 5.908362 5.340250 3.927317 1.372435
18 C 3.183193 2.521664 3.287862 3.075757 4.759160
19 O 7.064026 6.744867 6.171192 4.717434 2.199648
20 O 4.348987 3.557540 4.222959 3.909928 5.310386
21 C 5.801780 5.996578 5.709135 4.478937 2.481815
22 C 3.071415 3.053145 3.697538 3.195095 4.163516
23 H 6.291594 6.495709 5.648481 4.600034 2.682334
24 H 5.875918 6.430465 5.677284 5.207010 4.590887
25 C 4.314825 3.775754 2.570060 3.392985 5.555150
26 H 4.308770 5.246662 4.955780 5.232772 6.072045
27 H 2.104705 3.458166 4.033649 4.749732 6.504724
28 H 1.082999 2.242338 3.497389 4.012377 5.922971
29 H 2.103473 1.096371 2.097421 3.359410 6.183615
30 H 3.458126 2.153091 1.089226 2.043925 4.878006
31 H 4.803109 5.152563 4.995381 3.937105 2.670716
32 H 6.289710 6.489825 6.388044 5.176841 3.319852
33 H 6.482663 6.793741 6.411559 5.212215 2.981594
34 H 3.159092 3.501242 4.444822 4.163820 5.122067
35 H 4.117761 4.006105 4.408626 3.584907 3.806511
36 H 2.542174 2.739121 3.139104 2.617648 3.634164
37 C 3.825382 4.358338 3.942117 4.736045 6.463557
38 H 2.872403 3.010117 3.004742 4.303038 6.795975
39 H 4.463654 3.771845 2.812844 3.928676 6.391283
40 H 4.948512 4.198346 2.759340 3.205870 5.112077
41 H 4.140289 4.910685 4.775749 5.646057 7.378493
42 N 4.963626 5.153035 4.453041 5.308136 7.083928
43 C 5.200718 5.015808 3.935663 4.617948 6.317539
44 H 5.390002 5.966133 5.266932 5.549689 6.328037
45 C 5.471746 5.598358 5.115259 6.221176 8.316561
46 H 5.554655 5.447368 4.255389 4.602276 5.794504
47 H 6.154332 5.845944 4.733552 5.446787 7.140022
48 H 5.696274 6.067453 5.799729 6.917393 8.963740
49 H 5.056410 5.010853 4.657882 5.921788 8.302966
50 H 6.484032 6.482922 5.851527 6.906399 8.917403
16 17 18 19 20
16 O 0.000000
17 C 5.781832 0.000000
18 C 1.360352 4.971236 0.000000
19 O 6.425670 1.204083 5.508193 0.000000
20 O 2.188686 5.390700 1.208620 5.682494 0.000000
21 C 5.953392 1.506888 5.086480 2.396910 5.650640
22 C 2.496152 4.130406 1.507221 4.829335 2.381536
23 H 7.028010 3.045061 6.684933 3.996559 7.495980
24 H 7.385382 5.188290 7.406383 6.284750 8.450781
25 C 4.951848 6.806602 5.857112 7.687276 6.769216
26 H 6.498368 6.758973 6.903733 7.952297 8.097032
27 H 4.623694 7.058909 5.199092 8.186387 6.385288
28 H 2.718768 6.250921 3.065067 7.196704 4.167159
29 H 1.972372 6.960892 3.283978 7.767333 4.146305
30 H 2.747493 5.938862 3.686939 6.630300 4.391804
31 H 5.238432 2.177306 4.486409 3.241156 5.231437
32 H 6.239609 2.112791 5.193758 2.556438 5.591308
33 H 6.897881 2.133286 6.110265 2.921699 6.726045
34 H 2.975349 4.958019 2.119732 5.662070 2.866336
35 H 3.329456 3.480974 2.112486 4.007944 2.539211
36 H 2.721399 3.802838 2.186790 4.712904 3.248031
37 C 5.782650 7.429234 6.572676 8.548434 7.726121
38 H 4.416345 7.762318 5.510992 8.775709 6.566689
39 H 4.905615 7.616500 5.989454 8.453158 6.833146
40 H 5.156561 6.435509 5.935719 7.202696 6.730559
41 H 6.331872 8.252827 7.143305 9.400437 8.316317
42 N 6.564742 8.204782 7.469950 9.256944 8.551983
43 C 6.305149 7.560808 7.164493 8.513500 8.152183
44 H 7.282679 7.245683 7.805187 8.375970 8.953163
45 C 6.997727 9.442968 8.071964 10.473718 9.110837
46 H 6.680246 7.031722 7.368096 7.985938 8.361748
47 H 7.090262 8.431960 8.014190 9.323367 8.940463
48 H 7.485418 10.009804 8.541273 11.090359 9.622141
49 H 6.348688 9.424940 7.520865 10.412493 8.499105
50 H 7.846782 10.109644 8.936584 11.102293 9.934428
21 22 23 24 25
21 C 0.000000
22 C 3.879268 0.000000
23 H 3.024739 5.730510 0.000000
24 H 4.839380 6.484184 2.463711 0.000000
25 C 7.241922 6.115737 6.038600 5.374157 0.000000
26 H 6.253190 6.177642 4.898216 2.891496 4.558088
27 H 6.508479 4.721720 6.396008 5.210782 4.719214
28 H 5.787046 2.762007 6.711678 6.411772 5.392760
29 H 7.090321 4.037017 7.452569 7.203840 3.801583
30 H 6.503782 4.420075 6.405190 6.535168 2.592932
31 H 1.088345 3.179851 3.077082 4.379516 6.578458
32 H 1.088607 3.956914 4.074399 5.858496 8.136613
33 H 1.092999 4.866937 2.557488 4.430445 7.650548
34 H 4.434371 1.093993 6.412697 6.964445 6.810722
35 H 3.287417 1.088531 5.567302 6.708300 6.781417
36 H 3.491243 1.085413 4.876132 5.433961 5.344322
37 C 7.274352 6.321585 5.995730 4.354193 2.912325
38 H 7.747089 5.708152 7.138151 6.047510 2.673344
39 H 8.063447 6.468250 7.078120 6.410599 1.095663
40 H 7.083069 6.249019 5.822229 5.535061 1.094681
41 H 7.947683 6.847045 6.780648 4.947481 3.895943
42 N 8.261185 7.405588 6.655411 5.037315 2.531629
43 C 7.872540 7.215674 6.159995 4.974336 1.539263
44 H 7.037340 7.259531 5.022226 2.869925 4.024692
45 C 9.506798 8.192205 8.078501 6.467672 3.231389
46 H 7.351921 7.249082 5.333487 4.142003 2.158353
47 H 8.843586 8.179103 7.022210 5.865763 2.171338
48 H 9.922350 8.566386 8.548001 6.736205 4.183382
49 H 9.543202 7.817124 8.406988 7.026649 3.052453
50 H 10.271872 9.110945 8.637910 7.029229 3.661607
26 27 28 29 30
26 H 0.000000
27 H 2.861295 0.000000
28 H 4.880663 2.452648 0.000000
29 H 5.734701 3.773074 2.806265 0.000000
30 H 5.877540 4.962434 4.345294 2.282305 0.000000
31 H 5.368396 5.438772 4.774485 6.242661 5.889099
32 H 7.127060 7.109130 6.108121 7.581998 7.154578
33 H 6.219980 6.896747 6.506977 7.876605 7.237541
34 H 6.381150 4.620454 2.484235 4.369095 5.205414
35 H 6.829415 5.669978 3.825371 5.003206 5.058420
36 H 5.135259 3.961499 2.485913 3.813604 4.036114
37 C 2.168040 2.813198 4.715841 4.491144 4.608071
38 H 3.981631 2.806279 3.839912 2.697324 3.424032
39 H 5.291069 4.996253 5.531658 3.485559 2.539237
40 H 5.264876 5.586795 5.993119 4.331320 2.559474
41 H 2.298351 2.655692 4.888744 4.943129 5.455919
42 N 3.353409 4.218564 5.945687 5.108231 4.827977
43 C 4.079895 4.984729 6.255778 5.046627 4.116745
44 H 1.748783 4.235513 6.170153 6.343355 5.983349
45 C 4.485033 4.740306 6.425605 5.265399 5.309747
46 H 3.832817 5.272817 6.566432 5.674379 4.553944
47 H 5.063384 5.969512 7.223296 5.746286 4.705508
48 H 4.428127 4.614418 6.543920 5.727456 6.107766
49 H 5.010847 4.661621 6.011780 4.507073 4.722094
50 H 5.307550 5.818307 7.465539 6.118113 5.910437
31 32 33 34 35
31 H 0.000000
32 H 1.789102 0.000000
33 H 1.763552 1.765933 0.000000
34 H 3.666580 4.367545 5.354486 0.000000
35 H 2.855847 3.168893 4.348244 1.764954 0.000000
36 H 2.619024 3.845152 4.361157 1.767641 1.784501
37 C 6.380021 8.158014 7.479349 6.644314 7.132165
38 H 6.816725 8.486596 8.230623 5.997077 6.664007
39 H 7.364983 8.895946 8.554182 7.106605 7.211884
40 H 6.562270 7.986534 7.496764 7.072914 6.771909
41 H 6.994782 8.779937 8.126515 7.011210 7.717792
42 N 7.460135 9.203324 8.443224 7.843361 8.181024
43 C 7.202714 8.848194 8.090217 7.837601 7.876835
44 H 6.306042 8.029826 6.927888 7.655582 7.852612
45 C 8.658496 10.400581 9.763704 8.551348 9.060290
46 H 6.767336 8.378577 7.451833 7.919240 7.797810
47 H 8.220570 9.827771 9.051793 8.827960 8.829998
48 H 9.016848 10.788910 10.141629 8.801222 9.477904
49 H 8.678560 10.378260 9.918740 8.167814 8.727517
50 H 9.479928 11.203249 10.491897 9.531782 9.941376
36 37 38 39 40
36 H 0.000000
37 C 5.371609 0.000000
38 H 5.015173 2.152382 0.000000
39 H 5.815960 3.390981 2.485723 0.000000
40 H 5.528719 3.871802 3.705920 1.761378 0.000000
41 H 5.934030 1.093455 2.481484 4.199472 4.906264
42 N 6.481807 1.475615 2.646766 2.897525 3.449533
43 C 6.321152 2.445063 3.151574 2.181678 2.165075
44 H 6.193457 2.158179 4.270133 4.847849 4.622467
45 C 7.365580 2.463439 2.703476 3.081439 4.203565
46 H 6.291009 2.770301 3.934979 3.064744 2.417815
47 H 7.323888 3.373250 3.874576 2.462971 2.544067
48 H 7.735194 2.663527 3.071157 4.058546 5.199710
49 H 7.095119 2.864902 2.184332 2.564569 4.045661
50 H 8.280438 3.388474 3.693637 3.466707 4.467314
41 42 43 44 45
41 H 0.000000
42 N 2.069843 0.000000
43 C 3.357907 1.470542 0.000000
44 H 2.607942 2.519991 3.055327 0.000000
45 C 2.557261 1.461658 2.454921 3.842283 0.000000
46 H 3.735597 2.090625 1.094165 2.581620 3.346891
47 H 4.144444 2.089418 1.092406 3.863892 2.563945
48 H 2.285708 2.094356 3.387569 3.992130 1.092951
49 H 3.012021 2.172714 2.813469 4.612439 1.102123
50 H 3.538122 2.090594 2.689328 4.371483 1.092786
46 47 48 49 50
46 H 0.000000
47 H 1.751395 0.000000
48 H 4.145524 3.578362 0.000000
49 H 3.849442 2.929498 1.773128 0.000000
50 H 3.534706 2.340674 1.766766 1.770542 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634465 -0.701653 -0.621691
2 6 0 -1.523689 -1.752882 -0.430326
3 6 0 -1.059832 -2.881109 0.258569
4 6 0 0.216973 -2.914994 0.819219
5 6 0 1.111621 -1.850429 0.617851
6 6 0 0.674289 -0.817233 -0.187886
7 6 0 1.461698 0.396780 -0.604876
8 6 0 2.317903 0.816272 0.615312
9 6 0 2.440477 -1.689805 1.326334
10 6 0 1.445487 1.336616 1.728901
11 6 0 0.388180 2.102297 1.448924
12 6 0 0.115978 2.491444 0.014463
13 6 0 0.306580 1.354640 -1.015101
14 8 0 -0.898201 0.524708 -1.166564
15 8 0 -2.790043 -1.693347 -1.005659
16 8 0 -1.088309 3.243902 -0.246583
17 6 0 -3.961331 -1.773368 -0.294842
18 6 0 -2.367990 2.920457 0.082593
19 8 0 -4.984652 -1.820078 -0.927652
20 8 0 -3.244175 3.567406 -0.441351
21 6 0 -3.902052 -1.796141 1.210707
22 6 0 -2.658482 1.877541 1.131237
23 1 0 -1.725819 -3.726790 0.382668
24 1 0 0.510761 -3.772244 1.414904
25 6 0 2.408824 0.098181 -1.794258
26 1 0 2.235256 -1.671888 2.402514
27 1 0 1.707812 1.117571 2.759905
28 1 0 -0.214846 2.545772 2.231597
29 1 0 0.883920 3.224265 -0.259885
30 1 0 0.464989 1.802405 -1.995318
31 1 0 -3.057158 -1.240255 1.612754
32 1 0 -4.839639 -1.392108 1.588533
33 1 0 -3.816343 -2.830880 1.552198
34 1 0 -2.689951 2.374482 2.105342
35 1 0 -3.647570 1.469459 0.931049
36 1 0 -1.923510 1.080144 1.177005
37 6 0 3.233573 -0.405953 0.952972
38 1 0 2.985904 1.634961 0.315731
39 1 0 2.884452 1.038238 -2.095171
40 1 0 1.831848 -0.259099 -2.653197
41 1 0 3.847802 -0.141947 1.818228
42 7 0 4.169763 -0.685442 -0.152864
43 6 0 3.470177 -0.951488 -1.418682
44 1 0 3.094609 -2.549875 1.157969
45 6 0 5.254047 0.287221 -0.274110
46 1 0 2.989520 -1.931761 -1.346358
47 1 0 4.215860 -1.030500 -2.213077
48 1 0 5.764445 0.380660 0.687818
49 1 0 4.944656 1.296779 -0.589936
50 1 0 5.979907 -0.078402 -1.004607
---------------------------------------------------------------------
------------------------------------------------------------------------------
=================================
Model : C-PCM.
------------------------------------------------------------------------------
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg.
Inv3: Mode=1 IEnd= 29786403.
NFock= 5 Conv=0.58D-08 -V/T= 2.0042
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000000164 0.000000829 0.000000062
2 6 -0.000000085 -0.000000653 0.000000137
3 6 -0.000000195 -0.000000028 -0.000000190
4 6 -0.000000294 0.000000272 -0.000000554
5 6 -0.000000639 0.000000053 0.000000179
6 6 -0.000000006 -0.000000629 -0.000000163
7 6 0.000000005 0.000000174 0.000000159
8 6 -0.000000054 0.000000060 0.000000069
9 6 -0.000000430 -0.000000185 -0.000000272
10 6 0.000000166 -0.000000188 -0.000000203
11 6 0.000000313 -0.000000079 -0.000000272
12 6 0.000000691 -0.000000379 0.000000074
13 6 0.000000114 0.000000587 -0.000000017
14 8 0.000000355 -0.000000362 0.000000468
15 8 0.000000320 0.000001010 0.000000222
16 8 -0.000000051 -0.000000110 0.000000579
17 6 -0.000000219 -0.000001077 -0.000000027
18 6 0.000001313 0.000000515 0.000000025
19 8 0.000000148 0.000000405 0.000000095
20 8 0.000000879 -0.000000337 0.000000230
21 6 0.000000243 -0.000000161 -0.000000238
22 6 0.000000699 -0.000000177 -0.000000081
23 1 -0.000000356 -0.000000050 -0.000000141
24 1 -0.000000583 -0.000000091 -0.000000283
25 6 -0.000000275 0.000000130 0.000000261
26 1 -0.000000420 -0.000000186 -0.000000430
27 1 0.000000095 -0.000000216 -0.000000320
28 1 0.000000529 -0.000000250 -0.000000176
29 1 0.000000503 0.000000123 0.000000276
30 1 0.000000280 0.000000098 0.000000428
31 1 0.000000212 -0.000000164 -0.000000260
32 1 0.000000366 -0.000000270 -0.000000281
33 1 -0.000000009 -0.000000159 -0.000000300
34 1 0.000000747 -0.000000318 -0.000000259
35 1 0.000000648 -0.000000204 0.000000024
36 1 0.000000518 -0.000000166 -0.000000037
37 6 -0.000000333 -0.000000145 -0.000000274
38 1 0.000000044 0.000000004 -0.000000014
39 1 -0.000000120 0.000000309 0.000000427
40 1 -0.000000225 0.000000298 0.000000474
41 1 -0.000000358 -0.000000070 -0.000000275
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48 1 -0.000000469 0.000000078 -0.000000082
49 1 -0.000000237 0.000000168 0.000000148
50 1 -0.000000546 0.000000289 0.000000173
-------------------------------------------------------------------
Berny optimization.
16 17 18 19 20
21 22 23 24 25
26
DE= 4.34D-10 DEPred=-3.57D-11 R=-1.22D+01
Trust test=-1.22D+01 RLast= 1.25D-04 DXMaxT set to 1.87D-01
ITU= -1 -1 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 1 1 1
ITU= 0 0 -1 0 1 0
Eigenvalues --- 0.00102 0.00113 0.00333 0.00506 0.00572
Eigenvalues --- 0.00767 0.00860 0.01028 0.01036 0.01333
Eigenvalues --- 0.01338 0.01434 0.01758 0.01909 0.02212
Eigenvalues --- 0.02359 0.02566 0.02723 0.02749 0.02769
Eigenvalues --- 0.02820 0.02950 0.03096 0.03373 0.03511
Eigenvalues --- 0.03947 0.04203 0.04261 0.04330 0.04495
Eigenvalues --- 0.04684 0.04953 0.05049 0.05161 0.05245
Eigenvalues --- 0.05382 0.05592 0.05722 0.05838 0.05916
Eigenvalues --- 0.06597 0.06771 0.06854 0.06970 0.06989
Eigenvalues --- 0.07007 0.07227 0.07556 0.07672 0.07945
Eigenvalues --- 0.08087 0.08176 0.08609 0.08812 0.09750
Eigenvalues --- 0.09819 0.10259 0.10559 0.11221 0.12879
Eigenvalues --- 0.14179 0.15237 0.15571 0.15652 0.15887
Eigenvalues --- 0.15915 0.15949 0.15996 0.16007 0.16024
Eigenvalues --- 0.16037 0.16095 0.16131 0.16258 0.16278
Eigenvalues --- 0.16502 0.18086 0.19475 0.21471 0.22291
Eigenvalues --- 0.22472 0.22952 0.23343 0.24304 0.24434
Eigenvalues --- 0.24523 0.24940 0.25160 0.25982 0.26217
Eigenvalues --- 0.26638 0.26939 0.27409 0.27857 0.28372
Eigenvalues --- 0.29424 0.29753 0.30503 0.30728 0.30910
Eigenvalues --- 0.31246 0.31816 0.31882 0.31957 0.31985
Eigenvalues --- 0.32010 0.32049 0.32080 0.32121 0.32176
Eigenvalues --- 0.32207 0.32221 0.32229 0.32246 0.32269
Eigenvalues --- 0.32283 0.32431 0.32450 0.32727 0.33180
Eigenvalues --- 0.33359 0.33399 0.33559 0.34882 0.35159
Eigenvalues --- 0.35642 0.36524 0.38140 0.40563 0.41829
Eigenvalues --- 0.44631 0.46349 0.48339 0.49190 0.50181
Eigenvalues --- 0.53286 0.53529 0.54298 0.55164 0.56165
Eigenvalues --- 0.57253 0.59151 0.98923 1.00378
-0.00472
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D131 0.51583 0.00000 0.00001 0.00000 0.00001 0.51584
D132 2.66115 0.00000 0.00001 0.00000 0.00001 2.66116
D133 -0.85403 0.00000 0.00000 0.00000 0.00000 -0.85403
D134 1.26495 0.00000 0.00000 0.00000 0.00000 1.26495
D135 -2.98793 0.00000 0.00000 0.00000 0.00000 -2.98793
D136 1.24611 0.00000 0.00000 0.00000 0.00000 1.24612
D137 -2.91810 0.00000 0.00000 0.00000 0.00000 -2.91810
D138 -0.88778 0.00000 0.00000 0.00000 0.00000 -0.88778
D139 -2.98240 0.00000 0.00000 0.00000 0.00000 -2.98240
D140 -0.86343 0.00000 0.00000 0.00000 0.00000 -0.86343
D141 1.16689 0.00000 0.00000 0.00000 0.00000 1.16689
D142 -1.01265 0.00000 0.00000 0.00000 0.00000 -1.01265
D143 1.27448 0.00000 0.00000 0.00000 0.00000 1.27448
D144 1.19777 0.00000 0.00000 0.00000 0.00000 1.19777
D145 -2.79829 0.00000 0.00000 0.00000 0.00000 -2.79829
D146 -3.06132 0.00000 0.00000 0.00000 0.00000 -3.06132
D147 -0.77420 0.00000 0.00000 0.00000 0.00000 -0.77420
D148 0.87470 0.00000 0.00000 0.00000 0.00000 0.87470
D149 -1.25006 0.00000 0.00000 0.00000 0.00000 -1.25006
D150 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479
D151 -1.41512 0.00000 0.00000 0.00000 0.00000 -1.41512
D152 2.74331 0.00000 0.00000 0.00000 0.00000 2.74331
D153 0.73497 0.00000 0.00000 0.00000 0.00000 0.73497
D154 0.93238 0.00000 0.00000 0.00000 0.00000 0.93238
D155 -1.18682 0.00000 0.00000 0.00000 0.00000 -1.18683
D156 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591
D157 -3.07672 0.00000 0.00000 0.00000 0.00000 -3.07672
D158 1.08726 0.00000 0.00000 0.00000 0.00000 1.08726
D159 -1.02319 0.00000 0.00000 0.00000 0.00000 -1.02319
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000050 0.000060 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3901 -DE/DX = 0.0 !
! R2 R(1,6) 1.3836 -DE/DX = 0.0 !
! R3 R(1,14) 1.3676 -DE/DX = 0.0 !
! R4 R(2,3) 1.4009 -DE/DX = 0.0 !
! R5 R(2,15) 1.3922 -DE/DX = 0.0 !
! R6 R(3,4) 1.3949 -DE/DX = 0.0 !
! R7 R(3,23) 1.0836 -DE/DX = 0.0 !
! R8 R(4,5) 1.4051 -DE/DX = 0.0 !
! R9 R(4,24) 1.0844 -DE/DX = 0.0 !
! R10 R(5,6) 1.3813 -DE/DX = 0.0 !
! R11 R(5,9) 1.5145 -DE/DX = 0.0 !
! R12 R(6,7) 1.5059 -DE/DX = 0.0 !
! R13 R(7,8) 1.5485 -DE/DX = 0.0 !
! R14 R(7,13) 1.5557 -DE/DX = 0.0 !
! R15 R(7,25) 1.5495 -DE/DX = 0.0 !
! R16 R(8,10) 1.5073 -DE/DX = 0.0 !
! R17 R(8,37) 1.5641 -DE/DX = 0.0 !
! R18 R(8,38) 1.0983 -DE/DX = 0.0 !
! R19 R(9,26) 1.0957 -DE/DX = 0.0 !
! R20 R(9,37) 1.5546 -DE/DX = 0.0 !
! R21 R(9,44) 1.0936 -DE/DX = 0.0 !
! R22 R(10,11) 1.3351 -DE/DX = 0.0 !
! R23 R(10,27) 1.0862 -DE/DX = 0.0 !
! R24 R(11,12) 1.511 -DE/DX = 0.0 !
! R25 R(11,28) 1.083 -DE/DX = 0.0 !
! R26 R(12,13) 1.5455 -DE/DX = 0.0 !
! R27 R(12,16) 1.4438 -DE/DX = 0.0 !
! R28 R(12,29) 1.0964 -DE/DX = 0.0 !
! R29 R(13,14) 1.4708 -DE/DX = 0.0 !
! R30 R(13,30) 1.0892 -DE/DX = 0.0 !
! R31 R(15,17) 1.3724 -DE/DX = 0.0 !
! R32 R(16,18) 1.3604 -DE/DX = 0.0 !
! R33 R(17,19) 1.2041 -DE/DX = 0.0 !
! R34 R(17,21) 1.5069 -DE/DX = 0.0 !
! R35 R(18,20) 1.2086 -DE/DX = 0.0 !
! R36 R(18,22) 1.5072 -DE/DX = 0.0 !
! R37 R(21,31) 1.0883 -DE/DX = 0.0 !
! R38 R(21,32) 1.0886 -DE/DX = 0.0 !
! R39 R(21,33) 1.093 -DE/DX = 0.0 !
! R40 R(22,34) 1.094 -DE/DX = 0.0 !
! R41 R(22,35) 1.0885 -DE/DX = 0.0 !
! R42 R(22,36) 1.0854 -DE/DX = 0.0 !
! R43 R(25,39) 1.0957 -DE/DX = 0.0 !
! R44 R(25,40) 1.0947 -DE/DX = 0.0 !
! R45 R(25,43) 1.5393 -DE/DX = 0.0 !
! R46 R(37,41) 1.0935 -DE/DX = 0.0 !
! R47 R(37,42) 1.4756 -DE/DX = 0.0 !
! R48 R(42,43) 1.4705 -DE/DX = 0.0 !
! R49 R(42,45) 1.4617 -DE/DX = 0.0 !
! R50 R(43,46) 1.0942 -DE/DX = 0.0 !
! R51 R(43,47) 1.0924 -DE/DX = 0.0 !
! R52 R(45,48) 1.093 -DE/DX = 0.0 !
! R53 R(45,49) 1.1021 -DE/DX = 0.0 !
! R54 R(45,50) 1.0928 -DE/DX = 0.0 !
! A1 A(2,1,6) 119.9164 -DE/DX = 0.0 !
! A2 A(2,1,14) 127.5601 -DE/DX = 0.0 !
! A3 A(6,1,14) 112.4717 -DE/DX = 0.0 !
! A4 A(1,2,3) 117.7039 -DE/DX = 0.0 !
! A5 A(1,2,15) 119.5135 -DE/DX = 0.0 !
! A6 A(3,2,15) 122.6039 -DE/DX = 0.0 !
! A7 A(2,3,4) 121.3512 -DE/DX = 0.0 !
! A8 A(2,3,23) 118.7733 -DE/DX = 0.0 !
! A9 A(4,3,23) 119.8416 -DE/DX = 0.0 !
! A10 A(3,4,5) 120.452 -DE/DX = 0.0 !
! A11 A(3,4,24) 119.2066 -DE/DX = 0.0 !
! A12 A(5,4,24) 120.3413 -DE/DX = 0.0 !
! A13 A(4,5,6) 116.662 -DE/DX = 0.0 !
! A14 A(4,5,9) 124.8899 -DE/DX = 0.0 !
! A15 A(6,5,9) 118.1226 -DE/DX = 0.0 !
! A16 A(1,6,5) 123.0146 -DE/DX = 0.0 !
! A17 A(1,6,7) 109.9033 -DE/DX = 0.0 !
! A18 A(5,6,7) 126.7973 -DE/DX = 0.0 !
! A19 A(6,7,8) 106.8167 -DE/DX = 0.0 !
! A20 A(6,7,13) 100.4365 -DE/DX = 0.0 !
! A21 A(6,7,25) 112.1365 -DE/DX = 0.0 !
! A22 A(8,7,13) 116.8427 -DE/DX = 0.0 !
! A23 A(8,7,25) 108.6073 -DE/DX = 0.0 !
! A24 A(13,7,25) 111.7228 -DE/DX = 0.0 !
! A25 A(7,8,10) 110.8328 -DE/DX = 0.0 !
! A26 A(7,8,37) 106.3869 -DE/DX = 0.0 !
! A27 A(7,8,38) 108.8624 -DE/DX = 0.0 !
! A28 A(10,8,37) 116.6873 -DE/DX = 0.0 !
! A29 A(10,8,38) 107.2311 -DE/DX = 0.0 !
! A30 A(37,8,38) 106.5777 -DE/DX = 0.0 !
! A31 A(5,9,26) 107.2693 -DE/DX = 0.0 !
! A32 A(5,9,37) 115.0167 -DE/DX = 0.0 !
! A33 A(5,9,44) 111.679 -DE/DX = 0.0 !
! A34 A(26,9,37) 108.5381 -DE/DX = 0.0 !
! A35 A(26,9,44) 106.0275 -DE/DX = 0.0 !
! A36 A(37,9,44) 107.9008 -DE/DX = 0.0 !
! A37 A(8,10,11) 120.0933 -DE/DX = 0.0 !
! A38 A(8,10,27) 119.4635 -DE/DX = 0.0 !
! A39 A(11,10,27) 120.3954 -DE/DX = 0.0 !
! A40 A(10,11,12) 119.3031 -DE/DX = 0.0 !
! A41 A(10,11,28) 121.6169 -DE/DX = 0.0 !
! A42 A(12,11,28) 118.7053 -DE/DX = 0.0 !
! A43 A(11,12,13) 114.8822 -DE/DX = 0.0 !
! A44 A(11,12,16) 117.1365 -DE/DX = 0.0 !
! A45 A(11,12,29) 106.47 -DE/DX = 0.0 !
! A46 A(13,12,16) 111.454 -DE/DX = 0.0 !
! A47 A(13,12,29) 103.802 -DE/DX = 0.0 !
! A48 A(16,12,29) 100.9905 -DE/DX = 0.0 !
! A49 A(7,13,12) 111.6417 -DE/DX = 0.0 !
! A50 A(7,13,14) 106.7352 -DE/DX = 0.0 !
! A51 A(7,13,30) 112.4846 -DE/DX = 0.0 !
! A52 A(12,13,14) 112.4968 -DE/DX = 0.0 !
! A53 A(12,13,30) 108.3639 -DE/DX = 0.0 !
! A54 A(14,13,30) 104.9764 -DE/DX = 0.0 !
! A55 A(1,14,13) 107.8784 -DE/DX = 0.0 !
! A56 A(2,15,17) 124.0397 -DE/DX = 0.0 !
! A57 A(12,16,18) 128.095 -DE/DX = 0.0 !
! A58 A(15,17,19) 117.0895 -DE/DX = 0.0 !
! A59 A(15,17,21) 118.9975 -DE/DX = 0.0 !
! A60 A(19,17,21) 123.913 -DE/DX = 0.0 !
! A61 A(16,18,20) 116.73 -DE/DX = 0.0 !
! A62 A(16,18,22) 120.9428 -DE/DX = 0.0 !
! A63 A(20,18,22) 122.1592 -DE/DX = 0.0 !
! A64 A(17,21,31) 113.073 -DE/DX = 0.0 !
! A65 A(17,21,32) 107.895 -DE/DX = 0.0 !
! A66 A(17,21,33) 109.2414 -DE/DX = 0.0 !
! A67 A(31,21,32) 110.5384 -DE/DX = 0.0 !
! A68 A(31,21,33) 107.8933 -DE/DX = 0.0 !
! A69 A(32,21,33) 108.0871 -DE/DX = 0.0 !
! A70 A(18,22,34) 108.1034 -DE/DX = 0.0 !
! A71 A(18,22,35) 107.8532 -DE/DX = 0.0 !
! A72 A(18,22,36) 114.027 -DE/DX = 0.0 !
! A73 A(34,22,35) 107.9332 -DE/DX = 0.0 !
! A74 A(34,22,36) 108.3996 -DE/DX = 0.0 !
! A75 A(35,22,36) 110.3416 -DE/DX = 0.0 !
! A76 A(7,25,39) 108.1088 -DE/DX = 0.0 !
! A77 A(7,25,40) 110.061 -DE/DX = 0.0 !
! A78 A(7,25,43) 111.4443 -DE/DX = 0.0 !
! A79 A(39,25,40) 107.0576 -DE/DX = 0.0 !
! A80 A(39,25,43) 110.657 -DE/DX = 0.0 !
! A81 A(40,25,43) 109.4091 -DE/DX = 0.0 !
! A82 A(8,37,9) 113.4865 -DE/DX = 0.0 !
! A83 A(8,37,41) 108.1207 -DE/DX = 0.0 !
! A84 A(8,37,42) 110.9559 -DE/DX = 0.0 !
! A85 A(9,37,41) 107.2133 -DE/DX = 0.0 !
! A86 A(9,37,42) 110.3185 -DE/DX = 0.0 !
! A87 A(41,37,42) 106.4007 -DE/DX = 0.0 !
! A88 A(37,42,43) 112.1801 -DE/DX = 0.0 !
! A89 A(37,42,45) 114.0017 -DE/DX = 0.0 !
! A90 A(43,42,45) 113.6968 -DE/DX = 0.0 !
! A91 A(25,43,42) 114.4994 -DE/DX = 0.0 !
! A92 A(25,43,46) 108.9157 -DE/DX = 0.0 !
! A93 A(25,43,47) 110.0329 -DE/DX = 0.0 !
! A94 A(42,43,46) 108.3109 -DE/DX = 0.0 !
! A95 A(42,43,47) 108.3189 -DE/DX = 0.0 !
! A96 A(46,43,47) 106.4471 -DE/DX = 0.0 !
! A97 A(42,45,48) 109.2874 -DE/DX = 0.0 !
! A98 A(42,45,49) 115.1562 -DE/DX = 0.0 !
! A99 A(42,45,50) 108.9984 -DE/DX = 0.0 !
! A100 A(48,45,49) 107.7577 -DE/DX = 0.0 !
! A101 A(48,45,50) 107.8635 -DE/DX = 0.0 !
! A102 A(49,45,50) 107.5407 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 2.7591 -DE/DX = 0.0 !
! D2 D(6,1,2,15) -172.5091 -DE/DX = 0.0 !
! D3 D(14,1,2,3) -174.418 -DE/DX = 0.0 !
! D4 D(14,1,2,15) 10.3138 -DE/DX = 0.0 !
! D5 D(2,1,6,5) -10.2701 -DE/DX = 0.0 !
! D6 D(2,1,6,7) 175.484 -DE/DX = 0.0 !
! D7 D(14,1,6,5) 167.3085 -DE/DX = 0.0 !
! D8 D(14,1,6,7) -6.9374 -DE/DX = 0.0 !
! D9 D(2,1,14,13) 173.3629 -DE/DX = 0.0 !
! D10 D(6,1,14,13) -3.9894 -DE/DX = 0.0 !
! D11 D(1,2,3,4) 4.5549 -DE/DX = 0.0 !
! D12 D(1,2,3,23) -177.5645 -DE/DX = 0.0 !
! D13 D(15,2,3,4) 179.6664 -DE/DX = 0.0 !
! D14 D(15,2,3,23) -2.453 -DE/DX = 0.0 !
! D15 D(1,2,15,17) -122.3209 -DE/DX = 0.0 !
! D16 D(3,2,15,17) 62.6528 -DE/DX = 0.0 !
! D17 D(2,3,4,5) -4.8928 -DE/DX = 0.0 !
! D18 D(2,3,4,24) 174.9637 -DE/DX = 0.0 !
! D19 D(23,3,4,5) 177.2489 -DE/DX = 0.0 !
! D20 D(23,3,4,24) -2.8946 -DE/DX = 0.0 !
! D21 D(3,4,5,6) -2.1351 -DE/DX = 0.0 !
! D22 D(3,4,5,9) 171.1672 -DE/DX = 0.0 !
! D23 D(24,4,5,6) 178.0101 -DE/DX = 0.0 !
! D24 D(24,4,5,9) -8.6877 -DE/DX = 0.0 !
! D25 D(4,5,6,1) 9.7518 -DE/DX = 0.0 !
! D26 D(4,5,6,7) -177.0091 -DE/DX = 0.0 !
! D27 D(9,5,6,1) -164.0208 -DE/DX = 0.0 !
! D28 D(9,5,6,7) 9.2183 -DE/DX = 0.0 !
! D29 D(4,5,9,26) -57.7964 -DE/DX = 0.0 !
! D30 D(4,5,9,37) -178.6261 -DE/DX = 0.0 !
! D31 D(4,5,9,44) 57.9713 -DE/DX = 0.0 !
! D32 D(6,5,9,26) 115.4164 -DE/DX = 0.0 !
! D33 D(6,5,9,37) -5.4133 -DE/DX = 0.0 !
! D34 D(6,5,9,44) -128.816 -DE/DX = 0.0 !
! D35 D(1,6,7,8) 136.1365 -DE/DX = 0.0 !
! D36 D(1,6,7,13) 13.7708 -DE/DX = 0.0 !
! D37 D(1,6,7,25) -104.9944 -DE/DX = 0.0 !
! D38 D(5,6,7,8) -37.837 -DE/DX = 0.0 !
! D39 D(5,6,7,13) -160.2027 -DE/DX = 0.0 !
! D40 D(5,6,7,25) 81.0321 -DE/DX = 0.0 !
! D41 D(6,7,8,10) -68.2303 -DE/DX = 0.0 !
! D42 D(6,7,8,37) 59.5607 -DE/DX = 0.0 !
! D43 D(6,7,8,38) 174.0636 -DE/DX = 0.0 !
! D44 D(13,7,8,10) 43.1801 -DE/DX = 0.0 !
! D45 D(13,7,8,37) 170.971 -DE/DX = 0.0 !
! D46 D(13,7,8,38) -74.5261 -DE/DX = 0.0 !
! D47 D(25,7,8,10) 170.6307 -DE/DX = 0.0 !
! D48 D(25,7,8,37) -61.5784 -DE/DX = 0.0 !
! D49 D(25,7,8,38) 52.9245 -DE/DX = 0.0 !
! D50 D(6,7,13,12) 107.6538 -DE/DX = 0.0 !
! D51 D(6,7,13,14) -15.6555 -DE/DX = 0.0 !
! D52 D(6,7,13,30) -130.2696 -DE/DX = 0.0 !
! D53 D(8,7,13,12) -7.3652 -DE/DX = 0.0 !
! D54 D(8,7,13,14) -130.6744 -DE/DX = 0.0 !
! D55 D(8,7,13,30) 114.7115 -DE/DX = 0.0 !
! D56 D(25,7,13,12) -133.2795 -DE/DX = 0.0 !
! D57 D(25,7,13,14) 103.4112 -DE/DX = 0.0 !
! D58 D(25,7,13,30) -11.2029 -DE/DX = 0.0 !
! D59 D(6,7,25,39) 175.4162 -DE/DX = 0.0 !
! D60 D(6,7,25,40) 58.8024 -DE/DX = 0.0 !
! D61 D(6,7,25,43) -62.7666 -DE/DX = 0.0 !
! D62 D(8,7,25,39) -66.7751 -DE/DX = 0.0 !
! D63 D(8,7,25,40) 176.6111 -DE/DX = 0.0 !
! D64 D(8,7,25,43) 55.0421 -DE/DX = 0.0 !
! D65 D(13,7,25,39) 63.5412 -DE/DX = 0.0 !
! D66 D(13,7,25,40) -53.0726 -DE/DX = 0.0 !
! D67 D(13,7,25,43) -174.6416 -DE/DX = 0.0 !
! D68 D(7,8,10,11) -39.2657 -DE/DX = 0.0 !
! D69 D(7,8,10,27) 143.2392 -DE/DX = 0.0 !
! D70 D(37,8,10,11) -161.212 -DE/DX = 0.0 !
! D71 D(37,8,10,27) 21.293 -DE/DX = 0.0 !
! D72 D(38,8,10,11) 79.4316 -DE/DX = 0.0 !
! D73 D(38,8,10,27) -98.0634 -DE/DX = 0.0 !
! D74 D(7,8,37,9) -60.8203 -DE/DX = 0.0 !
! D75 D(7,8,37,41) -179.6167 -DE/DX = 0.0 !
! D76 D(7,8,37,42) 64.0583 -DE/DX = 0.0 !
! D77 D(10,8,37,9) 63.4237 -DE/DX = 0.0 !
! D78 D(10,8,37,41) -55.3727 -DE/DX = 0.0 !
! D79 D(10,8,37,42) -171.6977 -DE/DX = 0.0 !
! D80 D(38,8,37,9) -176.8693 -DE/DX = 0.0 !
! D81 D(38,8,37,41) 64.3342 -DE/DX = 0.0 !
! D82 D(38,8,37,42) -51.9908 -DE/DX = 0.0 !
! D83 D(5,9,37,8) 32.5785 -DE/DX = 0.0 !
! D84 D(5,9,37,41) 151.8952 -DE/DX = 0.0 !
! D85 D(5,9,37,42) -92.6422 -DE/DX = 0.0 !
! D86 D(26,9,37,8) -87.5548 -DE/DX = 0.0 !
! D87 D(26,9,37,41) 31.7619 -DE/DX = 0.0 !
! D88 D(26,9,37,42) 147.2244 -DE/DX = 0.0 !
! D89 D(44,9,37,8) 157.9675 -DE/DX = 0.0 !
! D90 D(44,9,37,41) -82.7159 -DE/DX = 0.0 !
! D91 D(44,9,37,42) 32.7467 -DE/DX = 0.0 !
! D92 D(8,10,11,12) -2.8096 -DE/DX = 0.0 !
! D93 D(8,10,11,28) -175.6904 -DE/DX = 0.0 !
! D94 D(27,10,11,12) 174.6618 -DE/DX = 0.0 !
! D95 D(27,10,11,28) 1.7811 -DE/DX = 0.0 !
! D96 D(10,11,12,13) 42.2345 -DE/DX = 0.0 !
! D97 D(10,11,12,16) 175.9252 -DE/DX = 0.0 !
! D98 D(10,11,12,29) -72.0553 -DE/DX = 0.0 !
! D99 D(28,11,12,13) -144.6765 -DE/DX = 0.0 !
! D100 D(28,11,12,16) -10.9858 -DE/DX = 0.0 !
! D101 D(28,11,12,29) 101.0337 -DE/DX = 0.0 !
! D102 D(11,12,13,7) -34.1482 -DE/DX = 0.0 !
! D103 D(11,12,13,14) 85.8269 -DE/DX = 0.0 !
! D104 D(11,12,13,30) -158.5662 -DE/DX = 0.0 !
! D105 D(16,12,13,7) -170.408 -DE/DX = 0.0 !
! D106 D(16,12,13,14) -50.433 -DE/DX = 0.0 !
! D107 D(16,12,13,30) 65.174 -DE/DX = 0.0 !
! D108 D(29,12,13,7) 81.6851 -DE/DX = 0.0 !
! D109 D(29,12,13,14) -158.3398 -DE/DX = 0.0 !
! D110 D(29,12,13,30) -42.7329 -DE/DX = 0.0 !
! D111 D(11,12,16,18) -54.8814 -DE/DX = 0.0 !
! D112 D(13,12,16,18) 80.3058 -DE/DX = 0.0 !
! D113 D(29,12,16,18) -169.9734 -DE/DX = 0.0 !
! D114 D(7,13,14,1) 12.7937 -DE/DX = 0.0 !
! D115 D(12,13,14,1) -109.9825 -DE/DX = 0.0 !
! D116 D(30,13,14,1) 132.3862 -DE/DX = 0.0 !
! D117 D(2,15,17,19) -173.9811 -DE/DX = 0.0 !
! D118 D(2,15,17,21) 6.0927 -DE/DX = 0.0 !
! D119 D(12,16,18,20) -166.8692 -DE/DX = 0.0 !
! D120 D(12,16,18,22) 17.7435 -DE/DX = 0.0 !
! D121 D(15,17,21,31) 30.8298 -DE/DX = 0.0 !
! D122 D(15,17,21,32) 153.396 -DE/DX = 0.0 !
! D123 D(15,17,21,33) -89.3295 -DE/DX = 0.0 !
! D124 D(19,17,21,31) -149.091 -DE/DX = 0.0 !
! D125 D(19,17,21,32) -26.5248 -DE/DX = 0.0 !
! D126 D(19,17,21,33) 90.7498 -DE/DX = 0.0 !
! D127 D(16,18,22,34) 88.2246 -DE/DX = 0.0 !
! D128 D(16,18,22,35) -155.3118 -DE/DX = 0.0 !
! D129 D(16,18,22,36) -32.3941 -DE/DX = 0.0 !
! D130 D(20,18,22,34) -86.9085 -DE/DX = 0.0 !
! D131 D(20,18,22,35) 29.5551 -DE/DX = 0.0 !
! D132 D(20,18,22,36) 152.4728 -DE/DX = 0.0 !
! D133 D(7,25,43,42) -48.9323 -DE/DX = 0.0 !
! D134 D(7,25,43,46) 72.476 -DE/DX = 0.0 !
! D135 D(7,25,43,47) -171.1956 -DE/DX = 0.0 !
! D136 D(39,25,43,42) 71.3971 -DE/DX = 0.0 !
! D137 D(39,25,43,46) -167.1946 -DE/DX = 0.0 !
! D138 D(39,25,43,47) -50.8662 -DE/DX = 0.0 !
! D139 D(40,25,43,42) -170.879 -DE/DX = 0.0 !
! D140 D(40,25,43,46) -49.4708 -DE/DX = 0.0 !
! D141 D(40,25,43,47) 66.8577 -DE/DX = 0.0 !
! D142 D(8,37,42,43) -58.0203 -DE/DX = 0.0 !
! D143 D(8,37,42,45) 73.0223 -DE/DX = 0.0 !
! D144 D(9,37,42,43) 68.627 -DE/DX = 0.0 !
! D145 D(9,37,42,45) -160.3304 -DE/DX = 0.0 !
! D146 D(41,37,42,43) -175.4009 -DE/DX = 0.0 !
! D147 D(41,37,42,45) -44.3583 -DE/DX = 0.0 !
! D148 D(37,42,43,25) 50.1166 -DE/DX = 0.0 !
! D149 D(37,42,43,46) -71.6231 -DE/DX = 0.0 !
! D150 D(37,42,43,47) 173.3074 -DE/DX = 0.0 !
! D151 D(45,42,43,25) -81.0804 -DE/DX = 0.0 !
! D152 D(45,42,43,46) 157.18 -DE/DX = 0.0 !
! D153 D(45,42,43,47) 42.1105 -DE/DX = 0.0 !
! D154 D(37,42,45,48) 53.4217 -DE/DX = 0.0 !
! D155 D(37,42,45,49) -68.0 -DE/DX = 0.0 !
! D156 D(37,42,45,50) 171.0801 -DE/DX = 0.0 !
! D157 D(43,42,45,48) -176.2828 -DE/DX = 0.0 !
! D158 D(43,42,45,49) 62.2954 -DE/DX = 0.0 !
! D159 D(43,42,45,50) -58.6244 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
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1 6 0 2.749036 2.910778 -3.996197
2 6 0 2.088780 2.088145 -3.090792
3 6 0 1.225025 2.694719 -2.169579
4 6 0 0.958450 4.063079 -2.216859
5 6 0 1.632949 4.888782 -3.132013
6 6 0 2.585127 4.282976 -3.928456
7 6 0 3.480931 4.956552 -4.934215
8 6 0 2.635108 6.056491 -5.621702
9 6 0 1.293265 6.339475 -3.403510
10 6 0 1.554387 5.445745 -6.476676
11 6 0 1.808975 4.350247 -7.196135
12 6 0 3.204516 3.770883 -7.192520
13 6 0 3.890789 3.736573 -5.808141
14 8 0 3.547368 2.530551 -5.039508
15 8 0 2.378484 0.726700 -3.063513
16 8 0 3.406804 2.536100 -7.912961
17 6 0 1.444254 -0.261410 -3.249066
18 6 0 2.739183 1.359919 -7.766547
19 8 0 1.809095 -1.397811 -3.090004
20 8 0 3.227111 0.388471 -8.294730
21 6 0 0.039966 0.124376 -3.636179
22 6 0 1.403902 1.308301 -7.069358
23 1 0 0.732196 2.074617 -1.430181
24 1 0 0.222152 4.482448 -1.540082
25 6 0 4.710413 5.622955 -4.267042
26 1 0 0.247048 6.373472 -3.727353
27 1 0 0.582337 5.927032 -6.533647
28 1 0 1.073299 3.930625 -7.871105
29 1 0 3.827911 4.458158 -7.776525
30 1 0 4.967636 3.676203 -5.960350
31 1 0 -0.003638 1.034650 -4.231154
32 1 0 -0.397754 -0.709802 -4.181717
33 1 0 -0.551585 0.285910 -2.731402
34 1 0 0.623882 1.488022 -7.815074
35 1 0 1.269505 0.300749 -6.679900
36 1 0 1.292151 2.038308 -6.273920
37 6 0 2.168943 7.027865 -4.487938
38 1 0 3.285191 6.640436 -6.287003
39 1 0 5.355323 6.018443 -5.059607
40 1 0 5.293876 4.873999 -3.722100
41 1 0 1.561276 7.814873 -4.942913
42 7 0 3.323216 7.701723 -3.862628
43 6 0 4.287624 6.744186 -3.300904
44 1 0 1.347589 6.944166 -2.493919
45 6 0 3.936753 8.730269 -4.700546
46 1 0 3.844538 6.294149 -2.407406
47 1 0 5.166261 7.299248 -2.964370
48 1 0 3.168976 9.437570 -5.024252
49 1 0 4.450244 8.356098 -5.601101
50 1 0 4.671139 9.280874 -4.107509
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1 2 3 4 5
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4 C 2.774895 2.437575 1.394886 0.000000
5 C 2.430013 2.837789 2.430348 1.405077 0.000000
6 C 1.383612 2.401109 2.732414 2.371497 1.381291
7 C 2.366588 3.682941 4.224714 3.813821 2.582162
8 C 3.542704 4.738327 5.020657 4.286937 2.926845
9 C 3.771805 4.336409 3.848570 2.588865 1.514466
10 C 3.742462 4.798256 5.121299 4.518069 3.391630
11 C 3.632546 4.695661 5.324287 5.059550 4.103424
12 C 3.341216 4.571723 5.505129 5.466937 4.495247
13 C 2.295360 3.653565 4.629350 4.647852 3.686066
14 O 1.367628 2.474004 3.695500 4.125348 3.586753
15 O 2.403623 1.392194 2.450037 3.723539 4.228881
16 O 3.989246 5.019080 6.145873 6.385271 5.615972
17 C 3.510476 2.441490 3.154687 4.472434 5.154977
18 C 4.076862 4.776612 5.949825 6.424728 5.929211
19 O 4.502067 3.497158 4.235223 5.595293 6.289200
20 O 5.006793 5.591570 6.844311 7.455876 7.031913
21 C 3.902910 2.889891 3.187779 4.286194 5.048895
22 C 3.717747 4.111716 5.095290 5.597677 5.326819
23 H 3.369161 2.144325 1.083566 2.150356 3.409855
24 H 3.858470 3.409059 2.144294 1.084450 2.165571
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26 H 4.280475 4.707569 4.112945 2.850544 2.116472
27 H 4.497892 5.372120 5.468637 4.717038 3.708486
28 H 4.343167 5.222770 5.835913 5.656964 4.867266
29 H 4.224835 5.531512 6.428263 6.268954 5.155074
30 H 3.060385 4.363955 5.416677 5.498816 4.537618
31 H 3.339502 2.605473 2.918138 3.762231 4.329071
32 H 4.800553 3.898907 4.274678 5.336698 6.047295
33 H 4.402697 3.216946 3.045382 4.100240 5.110686
34 H 4.596122 4.982460 5.804231 6.171132 5.874900
35 H 4.025361 4.092395 5.106473 5.845564 5.811165
36 H 2.841081 3.281677 4.157041 4.546515 4.255928
37 C 4.186732 5.134129 5.004191 3.925946 2.588725
38 H 4.409717 5.689509 6.063509 5.350006 3.968899
39 H 4.192988 5.476657 6.038109 5.589021 4.341407
40 H 3.225767 4.293271 4.869818 4.660393 3.708208
41 H 5.133926 6.041856 5.832703 4.676615 3.441875
42 N 4.827077 5.799294 5.686730 4.641164 3.362058
43 C 4.188759 5.153424 5.201691 4.409863 3.243200
44 H 4.526490 4.948389 4.263569 2.920420 2.170990
45 C 5.981075 7.079839 7.084288 6.068085 4.746033
46 H 3.895071 4.608706 4.458061 3.652874 2.718683
47 H 5.115302 6.053302 6.112833 5.360712 4.280507
48 H 6.620594 7.675880 7.575892 6.453917 5.160564
49 H 5.926326 7.152999 7.364006 6.486581 5.104491
50 H 6.654697 7.709581 7.681713 6.677125 5.428873
6 7 8 9 10
6 C 0.000000
7 C 1.505895 0.000000
8 C 2.452536 1.548522 0.000000
9 C 2.484686 3.006895 2.607873 0.000000
10 C 2.984608 2.515963 1.507299 3.211120 0.000000
11 C 3.359265 2.877381 2.464265 4.313582 1.335122
12 C 3.361547 2.565572 2.831200 4.960559 2.457747
13 C 2.352982 1.555660 2.644524 4.393686 2.971024
14 O 2.287212 2.429194 3.688281 4.718620 3.812582
15 O 3.665778 4.754636 5.917504 5.726826 5.882024
16 O 4.427529 3.838881 4.270659 6.266407 3.736362
17 C 4.734407 5.849351 6.852985 6.604418 6.557531
18 C 4.826898 4.637679 5.164202 6.776633 4.445389
19 O 5.794529 6.824520 7.915706 7.760796 7.639940
20 O 5.885887 5.676694 6.294600 7.942182 5.628441
21 C 4.884385 6.072484 6.772521 6.344474 6.219233
22 C 4.484334 4.709844 5.114380 6.226026 4.182387
23 H 3.814653 5.304653 6.086480 4.732635 6.124346
24 H 3.365675 4.729118 4.995958 2.840457 5.203149
25 C 2.535158 1.549464 2.515939 3.596664 3.856733
26 H 3.142805 3.731243 3.064615 1.095719 3.182544
27 H 3.674386 3.449908 2.249950 3.236246 1.086170
28 H 4.237247 3.933770 3.466752 5.080389 2.114585
29 H 4.047571 2.906461 2.936104 5.393241 2.798901
30 H 3.189532 2.214168 3.349796 5.208786 3.879193
31 H 4.164727 5.293187 5.840846 5.523416 5.189178
32 H 5.821474 6.907823 7.553444 7.290916 6.853353
33 H 5.220004 6.551983 7.197809 6.364029 6.714618
34 H 5.173398 5.337863 5.452230 6.591401 4.280271
35 H 5.015919 5.441904 6.009427 6.870336 5.156883
36 H 3.494499 3.886093 4.286574 5.171005 3.423522
37 C 2.832074 2.492150 1.564065 1.554566 2.614549
38 H 3.407411 2.168828 1.098283 3.517510 2.111622
39 H 3.459094 2.157934 2.777943 4.398412 4.096728
40 H 2.780146 2.182386 3.475028 4.272471 4.679569
41 H 3.814667 3.443131 2.169281 2.149044 2.822276
42 N 3.498133 2.951124 2.504920 2.487409 3.879618
43 C 3.057756 2.552272 2.930842 3.023327 4.386578
44 H 3.266699 3.802210 3.496955 1.093598 4.260326
45 C 4.711839 3.808322 3.113182 3.792918 4.429267
46 H 2.818604 2.882038 3.442514 2.739210 4.745898
47 H 4.085292 3.494116 3.874609 4.014237 5.368184
48 H 5.302027 4.492766 3.474717 3.967781 4.544348
49 H 4.781916 3.597390 2.929733 4.343120 4.197949
50 H 5.418716 4.560679 4.103029 4.534035 5.480448
11 12 13 14 15
11 C 0.000000
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17 C 6.081098 5.908362 5.340250 3.927317 1.372435
18 C 3.183193 2.521664 3.287862 3.075757 4.759160
19 O 7.064026 6.744867 6.171192 4.717434 2.199648
20 O 4.348987 3.557540 4.222959 3.909928 5.310386
21 C 5.801780 5.996578 5.709135 4.478937 2.481815
22 C 3.071415 3.053145 3.697538 3.195095 4.163516
23 H 6.291594 6.495709 5.648481 4.600034 2.682334
24 H 5.875918 6.430465 5.677284 5.207010 4.590887
25 C 4.314825 3.775754 2.570060 3.392985 5.555150
26 H 4.308770 5.246662 4.955780 5.232772 6.072045
27 H 2.104705 3.458166 4.033649 4.749732 6.504724
28 H 1.082999 2.242338 3.497389 4.012377 5.922971
29 H 2.103473 1.096371 2.097421 3.359410 6.183615
30 H 3.458126 2.153091 1.089226 2.043925 4.878006
31 H 4.803109 5.152563 4.995381 3.937105 2.670716
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35 H 4.117761 4.006105 4.408626 3.584907 3.806511
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37 C 3.825382 4.358338 3.942117 4.736045 6.463557
38 H 2.872403 3.010117 3.004742 4.303038 6.795975
39 H 4.463654 3.771845 2.812844 3.928676 6.391283
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41 H 4.140289 4.910685 4.775749 5.646057 7.378493
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43 C 5.200718 5.015808 3.935663 4.617948 6.317539
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47 H 6.154332 5.845944 4.733552 5.446787 7.140022
48 H 5.696274 6.067453 5.799729 6.917393 8.963740
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16 17 18 19 20
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21 22 23 24 25
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26 27 28 29 30
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37 C 2.168040 2.813198 4.715841 4.491144 4.608071
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31 32 33 34 35
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39 H 7.364983 8.895946 8.554182 7.106605 7.211884
40 H 6.562270 7.986534 7.496764 7.072914 6.771909
41 H 6.994782 8.779937 8.126515 7.011210 7.717792
42 N 7.460135 9.203324 8.443224 7.843361 8.181024
43 C 7.202714 8.848194 8.090217 7.837601 7.876835
44 H 6.306042 8.029826 6.927888 7.655582 7.852612
45 C 8.658496 10.400581 9.763704 8.551348 9.060290
46 H 6.767336 8.378577 7.451833 7.919240 7.797810
47 H 8.220570 9.827771 9.051793 8.827960 8.829998
48 H 9.016848 10.788910 10.141629 8.801222 9.477904
49 H 8.678560 10.378260 9.918740 8.167814 8.727517
50 H 9.479928 11.203249 10.491897 9.531782 9.941376
36 37 38 39 40
36 H 0.000000
37 C 5.371609 0.000000
38 H 5.015173 2.152382 0.000000
39 H 5.815960 3.390981 2.485723 0.000000
40 H 5.528719 3.871802 3.705920 1.761378 0.000000
41 H 5.934030 1.093455 2.481484 4.199472 4.906264
42 N 6.481807 1.475615 2.646766 2.897525 3.449533
43 C 6.321152 2.445063 3.151574 2.181678 2.165075
44 H 6.193457 2.158179 4.270133 4.847849 4.622467
45 C 7.365580 2.463439 2.703476 3.081439 4.203565
46 H 6.291009 2.770301 3.934979 3.064744 2.417815
47 H 7.323888 3.373250 3.874576 2.462971 2.544067
48 H 7.735194 2.663527 3.071157 4.058546 5.199710
49 H 7.095119 2.864902 2.184332 2.564569 4.045661
50 H 8.280438 3.388474 3.693637 3.466707 4.467314
41 42 43 44 45
41 H 0.000000
42 N 2.069843 0.000000
43 C 3.357907 1.470542 0.000000
44 H 2.607942 2.519991 3.055327 0.000000
45 C 2.557261 1.461658 2.454921 3.842283 0.000000
46 H 3.735597 2.090625 1.094165 2.581620 3.346891
47 H 4.144444 2.089418 1.092406 3.863892 2.563945
48 H 2.285708 2.094356 3.387569 3.992130 1.092951
49 H 3.012021 2.172714 2.813469 4.612439 1.102123
50 H 3.538122 2.090594 2.689328 4.371483 1.092786
46 47 48 49 50
46 H 0.000000
47 H 1.751395 0.000000
48 H 4.145524 3.578362 0.000000
49 H 3.849442 2.929498 1.773128 0.000000
50 H 3.534706 2.340674 1.766766 1.770542 0.000000
Deg. of freedom 144
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.634465 -0.701653 -0.621691
2 6 0 -1.523689 -1.752882 -0.430326
3 6 0 -1.059832 -2.881109 0.258569
4 6 0 0.216973 -2.914994 0.819219
5 6 0 1.111621 -1.850429 0.617851
6 6 0 0.674289 -0.817233 -0.187886
7 6 0 1.461698 0.396780 -0.604876
8 6 0 2.317903 0.816272 0.615312
9 6 0 2.440477 -1.689805 1.326334
10 6 0 1.445487 1.336616 1.728901
11 6 0 0.388180 2.102297 1.448924
12 6 0 0.115978 2.491444 0.014463
13 6 0 0.306580 1.354640 -1.015101
14 8 0 -0.898201 0.524708 -1.166564
15 8 0 -2.790043 -1.693347 -1.005659
16 8 0 -1.088309 3.243902 -0.246583
17 6 0 -3.961331 -1.773368 -0.294842
18 6 0 -2.367990 2.920457 0.082593
19 8 0 -4.984652 -1.820078 -0.927652
20 8 0 -3.244175 3.567406 -0.441351
21 6 0 -3.902052 -1.796141 1.210707
22 6 0 -2.658482 1.877541 1.131237
23 1 0 -1.725819 -3.726790 0.382668
24 1 0 0.510761 -3.772244 1.414904
25 6 0 2.408824 0.098181 -1.794258
26 1 0 2.235256 -1.671888 2.402514
27 1 0 1.707812 1.117571 2.759905
28 1 0 -0.214846 2.545772 2.231597
29 1 0 0.883920 3.224265 -0.259885
30 1 0 0.464989 1.802405 -1.995318
31 1 0 -3.057158 -1.240255 1.612754
32 1 0 -4.839639 -1.392108 1.588533
33 1 0 -3.816343 -2.830880 1.552198
34 1 0 -2.689951 2.374482 2.105342
35 1 0 -3.647570 1.469459 0.931049
36 1 0 -1.923510 1.080144 1.177005
37 6 0 3.233573 -0.405953 0.952972
38 1 0 2.985904 1.634961 0.315731
39 1 0 2.884452 1.038238 -2.095171
40 1 0 1.831848 -0.259099 -2.653197
41 1 0 3.847802 -0.141947 1.818228
42 7 0 4.169763 -0.685442 -0.152864
43 6 0 3.470177 -0.951488 -1.418682
44 1 0 3.094609 -2.549875 1.157969
45 6 0 5.254047 0.287221 -0.274110
46 1 0 2.989520 -1.931761 -1.346358
47 1 0 4.215860 -1.030500 -2.213077
48 1 0 5.764445 0.380660 0.687818
49 1 0 4.944656 1.296779 -0.589936
50 1 0 5.979907 -0.078402 -1.004607
---------------------------------------------------------------------
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -0.25427 -0.23588 -0.22112
Alpha virt. eigenvalues -- -0.03286 -0.02912 -0.01868 -0.01242 -0.00929
Alpha virt. eigenvalues -- -0.00656 0.00048 0.00736 0.01140 0.01704
Alpha virt. eigenvalues -- 49.99357 50.00360 50.02067
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 11.810424 1.834893 -5.546777 1.275206 0.762663 -2.050185
2 C 1.834893 15.521819 -7.323573 -1.637578 0.447028 -1.797264
3 C -5.546777 -7.323573 19.914140 -0.406053 -2.448824 2.033574
4 C 1.275206 -1.637578 -0.406053 14.725299 -1.358418 -3.299157
5 C 0.762663 0.447028 -2.448824 -1.358418 9.817427 1.089270
6 C -2.050185 -1.797264 2.033574 -3.299157 1.089270 10.992710
7 C -1.957998 -0.520239 0.064395 -2.775757 -0.469660 -0.343632
8 C -0.503674 -0.162241 0.509723 -0.768165 1.335301 0.614045
9 C -0.630137 -0.399420 0.079765 -1.207283 -1.943387 -0.388953
10 C 0.010486 0.123696 0.024117 0.140673 -0.793285 -0.491426
11 C -0.218370 0.042857 -0.292164 0.141851 0.632989 0.278858
12 C -0.155938 0.165068 0.544823 -0.039632 -0.552215 0.010599
13 C 0.946758 0.118868 -0.766029 0.388594 -1.017721 -1.005231
14 O 0.415431 -0.246719 -0.059287 -0.026944 0.051257 -0.192663
15 O -0.461896 0.263189 0.303526 -0.106991 0.002775 0.138945
16 O 0.061172 -0.030559 -0.009474 0.000642 0.029559 0.033613
17 C 0.274417 -0.074873 -0.328993 -0.016870 0.016742 -0.160688
18 C -0.161833 0.088699 -0.004828 0.011686 -0.061282 -0.010179
19 O 0.036828 -0.050061 -0.044723 -0.002407 -0.001962 -0.005208
20 O 0.000167 0.000919 -0.001114 -0.000294 0.000718 -0.000862
21 C 0.245965 0.132988 -0.447773 0.104824 0.001541 -0.115416
22 C 0.108447 -0.041458 0.025681 -0.019320 0.005438 -0.001535
23 H 0.008494 -0.074312 0.462419 -0.067478 0.021939 0.005763
24 H -0.003592 -0.025971 0.049359 0.357726 -0.068249 0.038625
25 C -0.023740 -0.001976 -0.025959 0.199712 -0.282284 0.513230
26 H 0.010877 0.013511 -0.015972 0.035089 -0.031034 -0.014928
27 H -0.008064 0.000432 -0.001355 0.000527 -0.011031 -0.007973
28 H -0.006695 -0.001911 0.001185 -0.002611 -0.004875 0.008021
29 H -0.018189 -0.004381 -0.000988 -0.002192 -0.006566 -0.024481
30 H 0.014099 -0.005280 -0.002043 0.001270 -0.007137 0.008350
31 H -0.038188 -0.011520 0.071673 -0.015847 -0.000125 0.028255
32 H 0.004404 0.003634 -0.007101 -0.001984 0.000250 -0.000621
33 H -0.008960 -0.044236 0.030019 0.003132 -0.001051 -0.000104
34 H 0.008075 0.002884 -0.000466 0.001567 0.000309 -0.008742
35 H -0.007332 -0.003621 -0.003129 -0.002887 0.000281 0.009249
36 H -0.090402 0.002566 -0.016693 -0.019073 0.005317 0.066445
37 C 0.175013 0.325052 -0.642411 0.883544 0.667638 -0.390069
38 H -0.007906 -0.000449 -0.002193 0.005906 0.000444 0.009060
39 H 0.012793 0.000842 0.000458 0.006241 0.006596 0.028158
40 H 0.013977 -0.007931 0.003224 -0.007045 -0.011782 0.007315
41 H -0.004529 -0.002199 0.003627 -0.010339 -0.053970 -0.019619
42 N -0.045282 -0.063706 0.049586 -0.224381 -0.014696 0.022654
43 C -0.000289 -0.035096 -0.017160 0.077895 0.014778 -0.076611
44 H -0.000769 0.008594 -0.010192 0.005125 -0.030209 -0.000236
45 C 0.009750 -0.012051 0.003587 -0.051472 -0.030164 -0.021594
46 H 0.002383 -0.011251 0.006804 -0.032707 -0.015327 -0.025341
47 H 0.004226 0.000410 -0.000918 0.004254 0.007967 0.012540
48 H -0.000441 -0.000091 0.000084 -0.000547 -0.006216 -0.006925
49 H 0.002541 0.000552 -0.000418 0.003540 0.015501 0.028781
50 H -0.000570 -0.000009 -0.000020 -0.000015 -0.003294 -0.003993
7 8 9 10 11 12
1 C -1.957998 -0.503674 -0.630137 0.010486 -0.218370 -0.155938
2 C -0.520239 -0.162241 -0.399420 0.123696 0.042857 0.165068
3 C 0.064395 0.509723 0.079765 0.024117 -0.292164 0.544823
4 C -2.775757 -0.768165 -1.207283 0.140673 0.141851 -0.039632
5 C -0.469660 1.335301 -1.943387 -0.793285 0.632989 -0.552215
6 C -0.343632 0.614045 -0.388953 -0.491426 0.278858 0.010599
7 C 20.032173 0.352411 2.080297 -1.537581 0.981140 -1.867837
8 C 0.352411 12.814992 -2.411831 -1.663984 0.202460 -0.479190
9 C 2.080297 -2.411831 10.507133 0.329316 0.236722 0.141765
10 C -1.537581 -1.663984 0.329316 11.943060 -3.799227 0.381358
11 C 0.981140 0.202460 0.236722 -3.799227 10.497373 -2.206534
12 C -1.867837 -0.479190 0.141765 0.381358 -2.206534 10.790808
13 C -3.800067 -3.080924 0.352865 2.388899 -1.738595 1.103392
14 O 0.176882 -0.043522 0.009314 -0.063871 0.079114 -0.148665
15 O 0.047786 0.009361 0.007965 -0.001122 -0.009408 0.009420
16 O 0.205834 0.116195 -0.004381 -0.095392 0.093636 0.055839
17 C -0.011319 0.025388 -0.028559 -0.031803 0.023308 -0.000579
18 C -0.157225 -0.281726 0.016341 0.269364 -0.177494 -0.067334
19 O -0.001030 0.000050 -0.000080 0.000101 -0.000289 -0.000983
20 O -0.002015 0.002182 -0.000265 -0.001434 0.007919 -0.017844
21 C -0.013512 -0.009226 -0.011955 0.011329 -0.002869 -0.023359
22 C -0.051285 0.093830 -0.013866 -0.017595 -0.160737 0.094204
23 H 0.002379 0.000078 0.004276 0.000005 0.000049 0.000324
24 H -0.003214 0.002808 0.005549 -0.001311 -0.000560 0.000238
25 C -4.102859 -0.609216 -0.398376 0.016007 -0.073235 -0.559277
26 H -0.014505 -0.026045 0.372042 -0.030105 0.016708 -0.004541
27 H 0.030052 -0.126883 0.022361 0.381762 0.048934 0.000332
28 H 0.000180 0.038558 0.005120 -0.103106 0.453506 -0.011732
29 H -0.048341 0.015603 0.005401 0.062707 -0.127712 0.457163
30 H -0.199750 -0.086790 0.004000 -0.003154 -0.003631 0.008279
31 H 0.003398 0.001819 0.001922 0.000849 -0.002735 0.002224
32 H 0.000300 -0.000096 0.000075 -0.000197 0.000182 -0.000019
33 H -0.000471 0.000108 0.000045 -0.000013 -0.000224 0.000342
34 H -0.003034 -0.002926 -0.000361 0.007908 -0.021950 0.002524
35 H 0.001241 0.000421 0.000207 0.001091 0.013533 -0.014536
36 H 0.037627 0.005885 0.008830 -0.072937 0.057200 0.012793
37 C -1.508846 -0.410368 -0.243455 -0.829492 1.002778 -0.752050
38 H -0.123271 0.295244 0.029583 0.056385 0.027661 0.021537
39 H -0.040058 -0.099540 0.009800 -0.002545 -0.001494 0.008232
40 H -0.152535 0.025060 -0.009879 -0.002844 -0.002676 -0.003670
41 H 0.073627 -0.094376 0.079108 0.034833 -0.001133 0.006164
42 N 0.104550 0.419066 -0.214230 0.011054 -0.147788 0.006700
43 C 0.406333 -0.225217 0.148281 0.013132 0.052016 -0.058175
44 H -0.007098 0.005531 0.397730 0.004863 -0.001278 -0.000688
45 C 0.283026 0.065007 -0.030592 -0.059256 -0.055223 0.012621
46 H 0.102118 -0.030131 0.046623 0.000935 -0.002272 0.002438
47 H -0.035173 0.010072 -0.014821 0.000100 -0.000282 -0.000349
48 H 0.001903 -0.029257 0.021146 0.006418 -0.000027 0.000434
49 H 0.010457 -0.024826 -0.020786 -0.019503 0.009519 -0.001843
50 H -0.017148 0.013483 0.008526 0.004893 -0.000502 -0.000097
13 14 15 16 17 18
1 C 0.946758 0.415431 -0.461896 0.061172 0.274417 -0.161833
2 C 0.118868 -0.246719 0.263189 -0.030559 -0.074873 0.088699
3 C -0.766029 -0.059287 0.303526 -0.009474 -0.328993 -0.004828
4 C 0.388594 -0.026944 -0.106991 0.000642 -0.016870 0.011686
5 C -1.017721 0.051257 0.002775 0.029559 0.016742 -0.061282
6 C -1.005231 -0.192663 0.138945 0.033613 -0.160688 -0.010179
7 C -3.800067 0.176882 0.047786 0.205834 -0.011319 -0.157225
8 C -3.080924 -0.043522 0.009361 0.116195 0.025388 -0.281726
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25 26 27 28 29 30
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43 44 45 46 47 48
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19 O -0.000066 0.000000 0.000000 0.000000 0.000000 0.000000
20 O 0.000009 0.000000 0.000003 0.000000 0.000000 0.000000
21 C 0.000456 0.000011 -0.000022 -0.000025 0.000000 0.000000
22 C -0.002713 0.000005 0.000049 -0.000015 0.000003 0.000002
23 H -0.000125 0.000014 0.000001 0.000002 0.000000 0.000000
24 H 0.000483 0.001259 0.000091 0.000024 -0.000001 0.000000
25 C -1.375145 -0.011829 -0.010672 -0.086551 -0.069896 -0.006799
26 H -0.010329 -0.030644 0.003163 0.000024 0.000017 -0.000112
27 H -0.000736 -0.000247 0.000017 0.000019 -0.000002 -0.000002
28 H -0.000373 0.000000 0.000102 0.000001 0.000000 0.000000
29 H 0.000065 0.000000 0.000014 0.000008 0.000001 0.000001
30 H 0.002645 -0.000002 -0.000220 0.000077 -0.000077 0.000002
31 H -0.000043 -0.000001 0.000002 0.000001 0.000000 0.000000
32 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
33 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000
34 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
35 H -0.000025 0.000000 0.000001 0.000000 0.000000 0.000000
36 H 0.000632 0.000004 0.000020 0.000004 0.000000 0.000000
37 C 0.119474 0.003322 -0.488499 -0.039128 0.016939 0.029170
38 H 0.012250 -0.000097 -0.016116 -0.000509 -0.000211 -0.000092
39 H -0.019630 -0.000034 0.001653 0.004415 -0.006376 -0.000282
40 H -0.030280 -0.000049 -0.000423 -0.003983 -0.001373 0.000028
41 H 0.017604 -0.000883 -0.024576 0.000398 -0.000388 0.008241
42 N -0.177898 -0.019578 0.448195 -0.017401 -0.064729 -0.056127
43 C 7.488033 0.007143 -0.278904 0.407329 0.477717 0.020455
44 H 0.007143 0.486059 -0.001895 -0.003363 -0.000337 0.000011
45 C -0.278904 -0.001895 5.209040 0.018363 -0.007164 0.400904
46 H 0.407329 -0.003363 0.018363 0.507010 -0.025921 -0.000376
47 H 0.477717 -0.000337 -0.007164 -0.025921 0.514799 0.000271
48 H 0.020455 0.000011 0.400904 -0.000376 0.000271 0.529054
49 H -0.000575 0.000138 0.391164 -0.001745 -0.000261 -0.043172
50 H 0.003666 -0.000149 0.412109 0.000901 0.005572 -0.018747
49 50
1 C 0.002541 -0.000570
2 C 0.000552 -0.000009
3 C -0.000418 -0.000020
4 C 0.003540 -0.000015
5 C 0.015501 -0.003294
6 C 0.028781 -0.003993
7 C 0.010457 -0.017148
8 C -0.024826 0.013483
9 C -0.020786 0.008526
10 C -0.019503 0.004893
11 C 0.009519 -0.000502
12 C -0.001843 -0.000097
13 C -0.002335 0.001562
14 O 0.000013 -0.000002
15 O 0.000000 0.000000
16 O 0.000029 -0.000001
17 C 0.000002 0.000000
18 C 0.000040 0.000000
19 O 0.000000 0.000000
20 O 0.000000 0.000000
21 C 0.000000 0.000000
22 C -0.000042 0.000001
23 H 0.000000 0.000000
24 H 0.000000 0.000000
25 C 0.019274 -0.011191
26 H 0.000093 -0.000013
27 H -0.000049 0.000003
28 H -0.000007 0.000000
29 H -0.000099 0.000002
30 H -0.000007 -0.000001
31 H 0.000000 0.000000
32 H 0.000000 0.000000
33 H 0.000000 0.000000
34 H 0.000000 0.000000
35 H 0.000000 0.000000
36 H 0.000000 0.000000
37 C 0.023424 0.027784
38 H 0.008379 -0.000370
39 H 0.000011 0.000613
40 H -0.000284 -0.000015
41 H -0.001653 0.000125
42 N -0.111460 -0.062676
43 C -0.000575 0.003666
44 H 0.000138 -0.000149
45 C 0.391164 0.412109
46 H -0.001745 0.000901
47 H -0.000261 0.005572
48 H -0.043172 -0.018747
49 H 0.633220 -0.045400
50 H -0.045400 0.533248
Mulliken charges:
1
1 C -0.097734
2 C -0.508522
3 C 0.244862
4 C -0.270858
5 C 0.291040
6 C 0.485577
7 C 0.767352
8 C 0.195478
9 C -0.959487
10 C -0.604158
11 C 0.148097
12 C -0.872533
13 C -0.155119
14 O -0.067134
15 O -0.058435
16 O -0.003904
17 C 0.180502
18 C 0.151393
19 O -0.309891
20 O -0.313566
21 C -0.472458
22 C -0.441373
23 H 0.147471
24 H 0.139862
25 C -0.189256
26 H 0.187749
27 H 0.144334
28 H 0.157885
29 H 0.214764
30 H 0.213253
31 H 0.185234
32 H 0.195051
33 H 0.205832
34 H 0.204884
35 H 0.194442
36 H 0.173037
37 C -0.351504
38 H 0.171480
39 H 0.176237
40 H 0.164725
41 H 0.157810
42 N 0.100356
43 C -0.721669
44 H 0.199004
45 C -0.186895
46 H 0.184700
47 H 0.171729
48 H 0.150848
49 H 0.127789
50 H 0.151725
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.097734
2 C -0.508522
3 C 0.392333
4 C -0.130997
5 C 0.291040
6 C 0.485577
7 C 0.767352
8 C 0.366958
9 C -0.572735
10 C -0.459824
11 C 0.305982
12 C -0.657769
13 C 0.058133
14 O -0.067134
15 O -0.058435
16 O -0.003904
17 C 0.180502
18 C 0.151393
19 O -0.309891
20 O -0.313566
21 C 0.113659
22 C 0.130990
25 C 0.151706
37 C -0.193695
42 N 0.100356
43 C -0.365240
45 C 0.243467
Electronic spatial extent (au): <R**2>= 8836.9215
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 10.2170 Y= -2.5705 Z= 6.8824
Tot= 12.5842
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -186.7945 YY= -173.1951 ZZ= -153.8851
XY= 17.0205 XZ= -25.3911 YZ= -1.2400
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.5029 YY= -1.9035 ZZ= 17.4065
XY= 17.0205 XZ= -25.3911 YZ= -1.2400
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 180.5727 YYY= -97.9144 ZZZ= 5.0303
XYY= 59.7945
XXY= 9.0247 XXZ= 87.2497 XZZ= 17.7287
YZZ= 13.0239
YYZ= 44.9276 XYZ= 2.5715
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8013.5963 YYYY= -3758.0369 ZZZZ= -1121.3002
XXXY= 41.9770
XXXZ= -423.5765 YYYX= 334.8735 YYYZ= 13.4099
ZZZX= -15.4535
ZZZY= 5.5211 XXYY= -2086.0942 XXZZ= -1357.1409
YYZZ= -766.9629
XXYZ= -65.4427 YYXZ= -133.1019 ZZXY= -37.5909
N-N= 2.695738283596D+03 E-N=-8.294515835518D+03 KE= 1.240093410420D+03
1\1\GINC-ALTIX\FOpt\RB3LYP\6-311+G(d,p)\C21H23N1O5\KRALIKF\16-Jul-2019
\0\\# opt = tight B3LYP/6-311+G(d,p) Int=UltraFine SCRF = (CPCM, solve
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611844\C,1.4442543481,-0.2614103741,-3.2490663493\C,2.7391832149,1.359
9188443,-7.7665472092\O,1.809095362,-1.3978107141,-3.0900044355\O,3.22
71106319,0.3884709172,-8.2947299244\C,0.0399663274,0.1243764936,-3.636
1788451\C,1.403901588,1.3083006499,-7.0693582506\H,0.7321962219,2.0746
173035,-1.4301813734\H,0.2221523782,4.4824476273,-1.5400817142\C,4.710
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534096\H,0.5823368899,5.9270324817,-6.533647118\H,1.0732986096,3.93062
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359257,3.6762032471,-5.9603504063\H,-0.0036376598,1.0346503704,-4.2311
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28471\N,3.3232155159,7.7017226184,-3.8626276486\C,4.2876242708,6.74418
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7483\H,5.1662606823,7.2992483049,-2.9643704504\H,3.1689762706,9.437570
0454,-5.0242523076\H,4.4502438264,8.3560981407,-5.601100551\H,4.671138
8826,9.2808740688,-4.1075094967\\Version=ES64L-G09RevD.01\State=1-A\HF
=-1245.2669881\RMSD=5.787e-09\RMSF=3.631e-07\Dipole=-1.9755384,4.51628
62,0.4614071\Quadrupole=20.1354875,-18.4726528,-1.6628347,14.7846752,2
.5640023,-8.2845001\PG=C01 [X(C21H23N1O5)]\\@
THE LARGE PRINT GIVETH,

AND THE SMALL PRINT TAKETH AWAY.
-- TOM WAITS
Job cpu time: 1 days 18 hours 41 minutes 12.6 seconds.
File lengths (MBytes): RWF= 480 Int= 0 D2E= 0 Chk= 40 Scr=
1
Normal termination of Gaussian 09 at Tue Jul 16 21:02:19 2019.

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Entering Gaussian System, Link 0=g09

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

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

This software contains proprietary and confidential information,

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Cite this work as:

Population analysis using the SCF density.

Population analysis using the SCF density.

THE LARGE PRINT GIVETH,

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