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Ac1_clust-42.log
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Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/C01/AVX2/g16/g16
Input=Ac1_clust-42.com
Output=Ac1_clust-42.log
Initial command:
/uufs/chpc.utah.edu/sys/installdir/gaussian16/C01/AVX2/g16/l1.exe "/scratch/general/lustre/u6032257/3867908/notchpeak.peaks/Gau-107761.inp" -scrdir="/scratch/general/lustre/u6032257/3867908/notchpeak.peaks/"
Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/C01/AVX2/g16/l1.exe PID= 107764.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under 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 16, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
5-Feb-2022
******************************************
%NProcShared=40
Will use up to 40 processors via shared memory.
%mem=16GB
%chk=Ac1_clust-42.chk
----------------------------------------------------------------------
# B3LYP/6-31G(d,p) empiricaldispersion=GD3BJ int=(grid=ultrafine) opt
freq=noraman
----------------------------------------------------------------------
1/18=20,19=15,26=4,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
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;
-------
Ac1.xyz
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O 6.0879 -0.1804 1.9144
C 5.3691 0.0202 0.7899
C 4.8465 -1.293 0.2101
C 4.0128 -1.1312 -1.0827
C 3.5088 -2.4786 -1.6287
C 2.6784 -2.3263 -2.9153
C 2.1741 -3.6736 -3.4618
C 1.3436 -3.5211 -4.7484
C 0.8413 -4.871 -5.2959
C -0.063 -4.7501 -6.5377
C 0.6536 -4.2113 -7.7862
O 5.1724 1.1282 0.3105
H 6.3573 0.6994 2.1802
H 4.2476 -1.7734 0.9834
H 5.7099 -1.9303 0.0209
H 3.1587 -0.4766 -0.8927
H 4.6115 -0.6326 -1.849
H 4.3601 -3.1339 -1.8224
H 2.9078 -2.9779 -0.8665
H 1.8266 -1.6712 -2.7227
H 3.2786 -1.827 -3.6783
H 3.0255 -4.3286 -3.6556
H 1.5737 -4.1728 -2.699
H 1.9469 -3.0182 -5.5055
H 0.4907 -2.868 -4.5552
H 1.692 -5.5149 -5.5264
H 0.2842 -5.3865 -4.5116
H -0.4745 -5.7341 -6.7692
H -0.9224 -4.1178 -6.3079
H 1.521 -4.8215 -8.0407
H -0.014 -4.2133 -8.6484
H 0.9955 -3.1859 -7.6444
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3496 estimate D2E/DX2 !
! R2 R(1,13) 0.9577 estimate D2E/DX2 !
! R3 R(2,3) 1.5277 estimate D2E/DX2 !
! R4 R(2,12) 1.2232 estimate D2E/DX2 !
! R5 R(3,4) 1.5468 estimate D2E/DX2 !
! R6 R(3,14) 1.0897 estimate D2E/DX2 !
! R7 R(3,15) 1.0897 estimate D2E/DX2 !
! R8 R(4,5) 1.5387 estimate D2E/DX2 !
! R9 R(4,16) 1.0927 estimate D2E/DX2 !
! R10 R(4,17) 1.0928 estimate D2E/DX2 !
! R11 R(5,6) 1.5389 estimate D2E/DX2 !
! R12 R(5,18) 1.0916 estimate D2E/DX2 !
! R13 R(5,19) 1.0915 estimate D2E/DX2 !
! R14 R(6,7) 1.5389 estimate D2E/DX2 !
! R15 R(6,20) 1.0917 estimate D2E/DX2 !
! R16 R(6,21) 1.0917 estimate D2E/DX2 !
! R17 R(7,8) 1.5389 estimate D2E/DX2 !
! R18 R(7,22) 1.0915 estimate D2E/DX2 !
! R19 R(7,23) 1.0916 estimate D2E/DX2 !
! R20 R(8,9) 1.5409 estimate D2E/DX2 !
! R21 R(8,24) 1.0909 estimate D2E/DX2 !
! R22 R(8,25) 1.0915 estimate D2E/DX2 !
! R23 R(9,10) 1.5409 estimate D2E/DX2 !
! R24 R(9,26) 1.0915 estimate D2E/DX2 !
! R25 R(9,27) 1.0914 estimate D2E/DX2 !
! R26 R(10,11) 1.5371 estimate D2E/DX2 !
! R27 R(10,28) 1.0914 estimate D2E/DX2 !
! R28 R(10,29) 1.0914 estimate D2E/DX2 !
! R29 R(11,30) 1.0906 estimate D2E/DX2 !
! R30 R(11,31) 1.0905 estimate D2E/DX2 !
! R31 R(11,32) 1.0902 estimate D2E/DX2 !
! A1 A(2,1,13) 104.153 estimate D2E/DX2 !
! A2 A(1,2,3) 111.7563 estimate D2E/DX2 !
! A3 A(1,2,12) 123.151 estimate D2E/DX2 !
! A4 A(3,2,12) 125.0928 estimate D2E/DX2 !
! A5 A(2,3,4) 114.3101 estimate D2E/DX2 !
! A6 A(2,3,14) 107.316 estimate D2E/DX2 !
! A7 A(2,3,15) 107.3128 estimate D2E/DX2 !
! A8 A(4,3,14) 110.0599 estimate D2E/DX2 !
! A9 A(4,3,15) 110.0671 estimate D2E/DX2 !
! A10 A(14,3,15) 107.5087 estimate D2E/DX2 !
! A11 A(3,4,5) 112.428 estimate D2E/DX2 !
! A12 A(3,4,16) 109.7926 estimate D2E/DX2 !
! A13 A(3,4,17) 109.7862 estimate D2E/DX2 !
! A14 A(5,4,16) 109.2838 estimate D2E/DX2 !
! A15 A(5,4,17) 109.2779 estimate D2E/DX2 !
! A16 A(16,4,17) 106.0701 estimate D2E/DX2 !
! A17 A(4,5,6) 112.7531 estimate D2E/DX2 !
! A18 A(4,5,18) 109.4625 estimate D2E/DX2 !
! A19 A(4,5,19) 109.4585 estimate D2E/DX2 !
! A20 A(6,5,18) 109.3827 estimate D2E/DX2 !
! A21 A(6,5,19) 109.3884 estimate D2E/DX2 !
! A22 A(18,5,19) 106.1823 estimate D2E/DX2 !
! A23 A(5,6,7) 112.774 estimate D2E/DX2 !
! A24 A(5,6,20) 109.4464 estimate D2E/DX2 !
! A25 A(5,6,21) 109.4475 estimate D2E/DX2 !
! A26 A(7,6,20) 109.4099 estimate D2E/DX2 !
! A27 A(7,6,21) 109.4144 estimate D2E/DX2 !
! A28 A(20,6,21) 106.131 estimate D2E/DX2 !
! A29 A(6,7,8) 112.7671 estimate D2E/DX2 !
! A30 A(6,7,22) 109.439 estimate D2E/DX2 !
! A31 A(6,7,23) 109.4185 estimate D2E/DX2 !
! A32 A(8,7,22) 109.3878 estimate D2E/DX2 !
! A33 A(8,7,23) 109.4335 estimate D2E/DX2 !
! A34 A(22,7,23) 106.1808 estimate D2E/DX2 !
! A35 A(7,8,9) 112.716 estimate D2E/DX2 !
! A36 A(7,8,24) 109.1141 estimate D2E/DX2 !
! A37 A(7,8,25) 109.4517 estimate D2E/DX2 !
! A38 A(9,8,24) 109.7271 estimate D2E/DX2 !
! A39 A(9,8,25) 109.4127 estimate D2E/DX2 !
! A40 A(24,8,25) 106.2095 estimate D2E/DX2 !
! A41 A(8,9,10) 114.1366 estimate D2E/DX2 !
! A42 A(8,9,26) 109.7409 estimate D2E/DX2 !
! A43 A(8,9,27) 108.9558 estimate D2E/DX2 !
! A44 A(10,9,26) 109.4802 estimate D2E/DX2 !
! A45 A(10,9,27) 108.4581 estimate D2E/DX2 !
! A46 A(26,9,27) 105.7201 estimate D2E/DX2 !
! A47 A(9,10,11) 114.11 estimate D2E/DX2 !
! A48 A(9,10,28) 108.7514 estimate D2E/DX2 !
! A49 A(9,10,29) 109.7476 estimate D2E/DX2 !
! A50 A(11,10,28) 108.6344 estimate D2E/DX2 !
! A51 A(11,10,29) 109.5755 estimate D2E/DX2 !
! A52 A(28,10,29) 105.6703 estimate D2E/DX2 !
! A53 A(10,11,30) 111.3586 estimate D2E/DX2 !
! A54 A(10,11,31) 110.8652 estimate D2E/DX2 !
! A55 A(10,11,32) 111.7327 estimate D2E/DX2 !
! A56 A(30,11,31) 107.5404 estimate D2E/DX2 !
! A57 A(30,11,32) 107.8891 estimate D2E/DX2 !
! A58 A(31,11,32) 107.2523 estimate D2E/DX2 !
! D1 D(13,1,2,3) 179.9989 estimate D2E/DX2 !
! D2 D(13,1,2,12) 0.001 estimate D2E/DX2 !
! D3 D(1,2,3,4) -179.9978 estimate D2E/DX2 !
! D4 D(1,2,3,14) 57.6528 estimate D2E/DX2 !
! D5 D(1,2,3,15) -57.6417 estimate D2E/DX2 !
! D6 D(12,2,3,4) 0.0 estimate D2E/DX2 !
! D7 D(12,2,3,14) -122.3493 estimate D2E/DX2 !
! D8 D(12,2,3,15) 122.3562 estimate D2E/DX2 !
! D9 D(2,3,4,5) 179.9994 estimate D2E/DX2 !
! D10 D(2,3,4,16) -58.1141 estimate D2E/DX2 !
! D11 D(2,3,4,17) 58.1249 estimate D2E/DX2 !
! D12 D(14,3,4,5) -59.1604 estimate D2E/DX2 !
! D13 D(14,3,4,16) 62.7261 estimate D2E/DX2 !
! D14 D(14,3,4,17) 178.9651 estimate D2E/DX2 !
! D15 D(15,3,4,5) 59.158 estimate D2E/DX2 !
! D16 D(15,3,4,16) -178.9555 estimate D2E/DX2 !
! D17 D(15,3,4,17) -62.7165 estimate D2E/DX2 !
! D18 D(3,4,5,6) -179.992 estimate D2E/DX2 !
! D19 D(3,4,5,18) -57.9933 estimate D2E/DX2 !
! D20 D(3,4,5,19) 58.0048 estimate D2E/DX2 !
! D21 D(16,4,5,6) 57.8329 estimate D2E/DX2 !
! D22 D(16,4,5,18) 179.8316 estimate D2E/DX2 !
! D23 D(16,4,5,19) -64.1704 estimate D2E/DX2 !
! D24 D(17,4,5,6) -57.8292 estimate D2E/DX2 !
! D25 D(17,4,5,18) 64.1696 estimate D2E/DX2 !
! D26 D(17,4,5,19) -179.8324 estimate D2E/DX2 !
! D27 D(4,5,6,7) 179.9994 estimate D2E/DX2 !
! D28 D(4,5,6,20) -57.9644 estimate D2E/DX2 !
! D29 D(4,5,6,21) 57.9567 estimate D2E/DX2 !
! D30 D(18,5,6,7) 57.9557 estimate D2E/DX2 !
! D31 D(18,5,6,20) 179.9919 estimate D2E/DX2 !
! D32 D(18,5,6,21) -64.087 estimate D2E/DX2 !
! D33 D(19,5,6,7) -57.9579 estimate D2E/DX2 !
! D34 D(19,5,6,20) 64.0783 estimate D2E/DX2 !
! D35 D(19,5,6,21) 179.9994 estimate D2E/DX2 !
! D36 D(5,6,7,8) 179.9959 estimate D2E/DX2 !
! D37 D(5,6,7,22) -58.0061 estimate D2E/DX2 !
! D38 D(5,6,7,23) 57.9542 estimate D2E/DX2 !
! D39 D(20,6,7,8) 57.9392 estimate D2E/DX2 !
! D40 D(20,6,7,22) 179.9371 estimate D2E/DX2 !
! D41 D(20,6,7,23) -64.1025 estimate D2E/DX2 !
! D42 D(21,6,7,8) -57.9427 estimate D2E/DX2 !
! D43 D(21,6,7,22) 64.0552 estimate D2E/DX2 !
! D44 D(21,6,7,23) -179.9844 estimate D2E/DX2 !
! D45 D(6,7,8,9) 179.9015 estimate D2E/DX2 !
! D46 D(6,7,8,24) 57.7365 estimate D2E/DX2 !
! D47 D(6,7,8,25) -58.0943 estimate D2E/DX2 !
! D48 D(22,7,8,9) 57.8747 estimate D2E/DX2 !
! D49 D(22,7,8,24) -64.2903 estimate D2E/DX2 !
! D50 D(22,7,8,25) 179.8789 estimate D2E/DX2 !
! D51 D(23,7,8,9) -58.0653 estimate D2E/DX2 !
! D52 D(23,7,8,24) 179.7698 estimate D2E/DX2 !
! D53 D(23,7,8,25) 63.9389 estimate D2E/DX2 !
! D54 D(7,8,9,10) 176.609 estimate D2E/DX2 !
! D55 D(7,8,9,26) -60.0893 estimate D2E/DX2 !
! D56 D(7,8,9,27) 55.227 estimate D2E/DX2 !
! D57 D(24,8,9,10) -61.572 estimate D2E/DX2 !
! D58 D(24,8,9,26) 61.7296 estimate D2E/DX2 !
! D59 D(24,8,9,27) 177.046 estimate D2E/DX2 !
! D60 D(25,8,9,10) 54.5828 estimate D2E/DX2 !
! D61 D(25,8,9,26) 177.8845 estimate D2E/DX2 !
! D62 D(25,8,9,27) -66.7992 estimate D2E/DX2 !
! D63 D(8,9,10,11) 66.0978 estimate D2E/DX2 !
! D64 D(8,9,10,28) -172.4613 estimate D2E/DX2 !
! D65 D(8,9,10,29) -57.3148 estimate D2E/DX2 !
! D66 D(26,9,10,11) -57.3449 estimate D2E/DX2 !
! D67 D(26,9,10,28) 64.096 estimate D2E/DX2 !
! D68 D(26,9,10,29) 179.2425 estimate D2E/DX2 !
! D69 D(27,9,10,11) -172.2454 estimate D2E/DX2 !
! D70 D(27,9,10,28) -50.8046 estimate D2E/DX2 !
! D71 D(27,9,10,29) 64.3419 estimate D2E/DX2 !
! D72 D(9,10,11,30) 56.3248 estimate D2E/DX2 !
! D73 D(9,10,11,31) 176.0193 estimate D2E/DX2 !
! D74 D(9,10,11,32) -64.4021 estimate D2E/DX2 !
! D75 D(28,10,11,30) -65.1807 estimate D2E/DX2 !
! D76 D(28,10,11,31) 54.5137 estimate D2E/DX2 !
! D77 D(28,10,11,32) 174.0923 estimate D2E/DX2 !
! D78 D(29,10,11,30) 179.8305 estimate D2E/DX2 !
! D79 D(29,10,11,31) -60.4751 estimate D2E/DX2 !
! D80 D(29,10,11,32) 59.1036 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 179 maximum allowed number of steps= 192.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 6.087900 -0.180400 1.914400
2 6 0 5.369100 0.020200 0.789900
3 6 0 4.846500 -1.293000 0.210100
4 6 0 4.012800 -1.131200 -1.082700
5 6 0 3.508800 -2.478600 -1.628700
6 6 0 2.678400 -2.326300 -2.915300
7 6 0 2.174100 -3.673600 -3.461800
8 6 0 1.343600 -3.521100 -4.748400
9 6 0 0.841300 -4.871000 -5.295900
10 6 0 -0.063000 -4.750100 -6.537700
11 6 0 0.653600 -4.211300 -7.786200
12 8 0 5.172400 1.128200 0.310500
13 1 0 6.357300 0.699400 2.180200
14 1 0 4.247600 -1.773400 0.983400
15 1 0 5.709900 -1.930300 0.020900
16 1 0 3.158700 -0.476600 -0.892700
17 1 0 4.611500 -0.632600 -1.849000
18 1 0 4.360100 -3.133900 -1.822400
19 1 0 2.907800 -2.977900 -0.866500
20 1 0 1.826600 -1.671200 -2.722700
21 1 0 3.278600 -1.827000 -3.678300
22 1 0 3.025500 -4.328600 -3.655600
23 1 0 1.573700 -4.172800 -2.699000
24 1 0 1.946900 -3.018200 -5.505500
25 1 0 0.490700 -2.868000 -4.555200
26 1 0 1.692000 -5.514900 -5.526400
27 1 0 0.284200 -5.386500 -4.511600
28 1 0 -0.474500 -5.734100 -6.769200
29 1 0 -0.922400 -4.117800 -6.307900
30 1 0 1.521000 -4.821500 -8.040700
31 1 0 -0.014000 -4.213300 -8.648400
32 1 0 0.995500 -3.185900 -7.644400
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 O 0.000000
2 C 1.349598 0.000000
3 C 2.384028 1.527669 0.000000
4 C 3.767316 2.583003 1.546792 0.000000
5 C 4.948438 3.943900 2.564425 1.538707 0.000000
6 C 6.289323 5.145331 3.941636 2.562676 1.538863
7 C 7.511578 6.475271 5.127556 3.937605 2.563144
8 C 8.835245 7.708322 6.466951 5.125779 3.937947
9 C 10.075563 9.025618 7.691537 6.464949 5.127133
10 C 11.408493 10.293551 9.032582 7.711395 6.481956
11 C 11.827147 10.662599 9.488820 8.106057 7.004943
12 O 2.263420 1.223184 2.445097 2.896648 4.420076
13 H 0.957744 1.835970 3.183311 4.415234 5.720258
14 H 2.605977 2.124195 1.089706 2.176309 2.804674
15 H 2.605835 2.124137 1.089682 2.176383 2.804756
16 H 4.067893 2.822024 2.175166 1.092743 2.161543
17 H 4.067852 2.822038 2.175143 1.092822 2.161526
18 H 5.066767 4.217883 2.785059 2.163003 1.091627
19 H 5.066799 4.217850 2.785052 2.162884 1.091536
20 H 6.471774 5.267684 4.226600 2.785798 2.162990
21 H 6.471611 5.267556 4.226479 2.785736 2.162969
22 H 7.590175 6.645825 5.241617 4.221130 2.786468
23 H 7.589514 6.645204 5.240928 4.220541 2.785762
24 H 8.958566 7.783019 6.637174 5.233533 4.214294
25 H 8.967027 7.791699 6.645427 5.242129 4.221962
26 H 10.156098 9.168099 7.789913 6.659535 5.264214
27 H 10.103459 9.121103 7.737298 6.615693 5.212009
28 H 12.219394 11.153458 9.836007 8.582472 7.272530
29 H 11.500158 10.348178 9.151176 7.783232 6.649618
30 H 11.895394 10.780975 9.570003 8.260820 7.110153
31 H 12.847965 11.661123 10.517872 9.107924 8.043351
32 H 11.239939 10.027207 8.950220 7.508781 6.557865
6 7 8 9 10
6 C 0.000000
7 C 1.538895 0.000000
8 C 2.563102 1.538937 0.000000
9 C 3.939250 2.563990 1.540874 0.000000
10 C 5.148967 3.952800 2.586611 1.540923 0.000000
11 C 5.601670 4.615352 3.190722 2.583027 1.537066
12 O 5.344099 6.802745 7.865632 9.283348 10.433679
13 H 6.975191 8.273721 9.537049 10.832714 12.121018
14 H 4.238862 5.260225 6.658919 7.786374 9.165640
15 H 4.238877 5.260245 6.658937 7.785843 9.181115
16 H 2.782623 4.217881 5.237365 6.638469 7.778700
17 H 2.782533 4.217787 5.237282 6.637738 7.796709
18 H 2.162120 2.785230 4.220269 5.240675 6.664081
19 H 2.162126 2.785300 4.220300 5.241549 6.642955
20 H 1.091702 2.162552 2.785477 4.222664 5.253993
21 H 1.091654 2.162573 2.785554 4.221729 5.280812
22 H 2.162806 1.091543 2.162188 2.784872 4.245350
23 H 2.162570 1.091579 2.162799 2.787074 4.212800
24 H 2.779020 2.158212 1.090908 2.167753 2.846860
25 H 2.787246 2.162949 1.091469 2.164155 2.789120
26 H 4.237688 2.808092 2.168388 1.091526 2.165103
27 H 4.200618 2.758229 2.158268 1.091434 2.151891
28 H 6.033774 4.711649 3.505209 2.155663 1.091412
29 H 5.261651 4.229174 2.814755 2.168431 1.091412
30 H 5.816814 4.765558 3.544256 2.828139 2.184757
31 H 6.608950 5.655075 4.187149 3.521841 2.178442
32 H 5.092686 4.372767 2.936043 2.894614 2.189047
11 12 13 14 15
11 C 0.000000
12 O 10.699830 0.000000
13 H 12.489047 2.254692 0.000000
14 H 9.786014 3.118867 3.463799 0.000000
15 H 9.577053 3.118845 3.463672 1.757653 0.000000
16 H 8.230665 2.842193 4.588762 2.527280 3.075147
17 H 7.982632 2.842264 4.588736 3.075116 2.527258
18 H 7.103932 4.834728 5.890993 3.120277 2.582318
19 H 7.381392 4.834646 5.891007 2.582250 3.120370
20 H 5.785073 5.313315 7.084167 4.427964 4.761774
21 H 5.426818 5.313211 7.084004 4.761647 4.427863
22 H 4.764612 7.079251 8.392749 5.435338 5.145338
23 H 5.169881 7.078724 8.392125 5.144602 5.434594
24 H 2.880574 7.837241 9.609483 6.996326 6.773831
25 H 3.502906 7.846207 9.618157 6.781485 7.004286
26 H 2.807907 9.503334 10.944141 7.931419 7.730809
27 H 3.498651 9.465118 10.894995 7.678415 7.869377
28 H 2.150772 11.362253 12.967466 9.903948 9.940883
29 H 2.162843 10.414909 12.175684 9.240572 9.424769
30 H 1.090641 10.884585 12.583200 9.907555 9.533903
31 H 1.090451 11.648702 13.490243 10.811379 10.636347
32 H 1.090160 9.966864 11.847667 9.327928 9.086194
16 17 18 19 20
16 H 0.000000
17 H 1.746274 0.000000
18 H 3.060874 2.514043 0.000000
19 H 2.513989 3.060773 1.745639 0.000000
20 H 2.559387 3.098017 3.060826 2.514346 0.000000
21 H 3.097987 2.559209 2.514358 3.060765 1.745207
22 H 4.742285 4.409038 2.563023 3.101181 3.060954
23 H 4.408723 4.741703 3.100285 2.562355 2.514463
24 H 5.404268 5.114799 4.404787 4.737644 3.094003
25 H 5.123566 5.413088 4.744592 4.411458 2.564179
26 H 7.000489 6.773744 5.148547 5.443272 4.759504
27 H 6.742871 6.958055 5.377636 5.096213 4.402569
28 H 8.681860 8.723593 7.389535 7.340195 6.178704
29 H 7.696630 7.915331 6.999470 6.751195 5.137754
30 H 8.523739 8.089204 7.041004 7.535995 6.188611
31 H 9.174957 8.969309 8.178761 8.403636 6.705520
32 H 7.589809 7.292562 6.724502 7.045572 5.216146
21 22 23 24 25
21 H 0.000000
22 H 2.514474 0.000000
23 H 3.060799 1.745589 0.000000
24 H 2.555590 2.510509 3.057584 0.000000
25 H 3.102422 3.060693 2.514134 1.745322 0.000000
26 H 4.419658 2.585618 3.131999 2.509765 3.064707
27 H 4.725554 3.060492 2.534047 3.059617 2.527328
28 H 6.237375 4.890801 4.816566 3.851783 3.748058
29 H 5.459942 4.760782 4.388360 3.175822 2.575036
30 H 5.575547 4.662142 5.381203 3.140147 4.126305
31 H 6.421646 5.846358 6.157742 3.892456 4.338069
32 H 4.773793 4.619219 5.075950 2.346951 3.146274
26 27 28 29 30
26 H 0.000000
27 H 1.740174 0.000000
28 H 2.507254 2.406909 0.000000
29 H 3.065570 2.508421 1.739494 0.000000
30 H 2.613761 3.781990 2.536054 3.077010 0.000000
31 H 3.788335 4.310271 2.460952 2.512419 1.759384
32 H 3.224171 3.893973 3.069234 2.516547 1.763063
31 32
31 H 0.000000
32 H 1.755750 0.000000
Stoichiometry C10H20O2
Framework group C1[X(C10H20O2)]
Deg. of freedom 90
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -5.842406 -0.490631 0.242307
2 6 0 -4.740634 0.253443 0.010221
3 6 0 -3.460598 -0.564749 0.170980
4 6 0 -2.159370 0.232303 -0.082162
5 6 0 -0.898302 -0.632153 0.091164
6 6 0 0.400952 0.153683 -0.158831
7 6 0 1.662496 -0.710432 0.014406
8 6 0 2.961709 0.075570 -0.235734
9 6 0 4.224178 -0.790134 -0.059602
10 6 0 5.540720 -0.057448 -0.382606
11 6 0 5.873565 1.090840 0.583428
12 8 0 -4.784811 1.438113 -0.291085
13 1 0 -6.568834 0.120123 0.113639
14 1 0 -3.524214 -1.405498 -0.519348
15 1 0 -3.459856 -0.970336 1.182368
16 1 0 -2.173079 0.652411 -1.090829
17 1 0 -2.109047 1.084673 0.599887
18 1 0 -0.880142 -1.050977 1.099086
19 1 0 -0.944123 -1.483008 -0.591036
20 1 0 0.383947 0.572908 -1.166688
21 1 0 0.447764 1.004936 0.522995
22 1 0 1.680546 -1.128946 1.022367
23 1 0 1.615886 -1.561501 -0.667543
24 1 0 3.000981 0.926823 0.445372
25 1 0 2.945700 0.492745 -1.244205
26 1 0 4.264896 -1.179688 0.959229
27 1 0 4.147504 -1.664877 -0.707809
28 1 0 6.358671 -0.779708 -0.360787
29 1 0 5.510036 0.322367 -1.405337
30 1 0 5.908743 0.743178 1.616574
31 1 0 6.845926 1.525529 0.349670
32 1 0 5.138141 1.893455 0.525049
---------------------------------------------------------------------
Rotational constants (GHZ): 3.9915162 0.1762042 0.1717339
Standard basis: 6-31G(d,p) (6D, 7F)
There are 280 symmetry adapted cartesian basis functions of A symmetry.
There are 280 symmetry adapted basis functions of A symmetry.
280 basis functions, 476 primitive gaussians, 280 cartesian basis functions
48 alpha electrons 48 beta electrons
nuclear repulsion energy 668.3486470894 Hartrees.
NAtoms= 32 NActive= 32 NUniq= 32 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.
Nuclear repulsion after empirical dispersion term = 668.3034028568 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 280 RedAO= T EigKep= 2.28D-03 NBF= 280
NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -543.666742866 A.U. after 13 cycles
NFock= 13 Conv=0.55D-08 -V/T= 2.0096
**********************************************************************
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.19807 -19.13760 -10.32079 -10.20049 -10.18349
Alpha occ. eigenvalues -- -10.17987 -10.17660 -10.17591 -10.17530 -10.17395
Alpha occ. eigenvalues -- -10.17372 -10.16874 -1.10747 -1.01040 -0.81122
Alpha occ. eigenvalues -- -0.79477 -0.76741 -0.73000 -0.68677 -0.64527
Alpha occ. eigenvalues -- -0.60724 -0.57846 -0.57568 -0.56291 -0.48829
Alpha occ. eigenvalues -- -0.48632 -0.47838 -0.47124 -0.44900 -0.44213
Alpha occ. eigenvalues -- -0.42683 -0.41327 -0.40568 -0.39982 -0.38418
Alpha occ. eigenvalues -- -0.37979 -0.37281 -0.35558 -0.34717 -0.34148
Alpha occ. eigenvalues -- -0.33312 -0.32899 -0.32382 -0.31964 -0.31660
Alpha occ. eigenvalues -- -0.31460 -0.29613 -0.27216
Alpha virt. eigenvalues -- 0.01094 0.08298 0.08718 0.09369 0.11003
Alpha virt. eigenvalues -- 0.11512 0.12263 0.13631 0.13850 0.15052
Alpha virt. eigenvalues -- 0.16361 0.16684 0.17108 0.18328 0.18975
Alpha virt. eigenvalues -- 0.19568 0.19785 0.20022 0.20204 0.20803
Alpha virt. eigenvalues -- 0.21401 0.21522 0.22544 0.23461 0.23916
Alpha virt. eigenvalues -- 0.25391 0.25905 0.27280 0.28823 0.30418
Alpha virt. eigenvalues -- 0.34522 0.38514 0.47191 0.50703 0.51052
Alpha virt. eigenvalues -- 0.51841 0.52641 0.53126 0.54430 0.55363
Alpha virt. eigenvalues -- 0.56418 0.57092 0.57585 0.60009 0.61941
Alpha virt. eigenvalues -- 0.62877 0.64336 0.66011 0.66577 0.67719
Alpha virt. eigenvalues -- 0.68397 0.70705 0.71046 0.72718 0.73274
Alpha virt. eigenvalues -- 0.75846 0.77727 0.78793 0.79303 0.80848
Alpha virt. eigenvalues -- 0.82152 0.82965 0.84567 0.85866 0.86715
Alpha virt. eigenvalues -- 0.87294 0.88120 0.88691 0.90026 0.90420
Alpha virt. eigenvalues -- 0.91514 0.92404 0.92724 0.93709 0.94063
Alpha virt. eigenvalues -- 0.94150 0.94240 0.95172 0.95291 0.96252
Alpha virt. eigenvalues -- 0.96829 0.98475 0.99718 1.00038 1.00853
Alpha virt. eigenvalues -- 1.04911 1.08223 1.11413 1.17118 1.18866
Alpha virt. eigenvalues -- 1.22276 1.27311 1.29459 1.30982 1.34778
Alpha virt. eigenvalues -- 1.38376 1.40902 1.43110 1.47155 1.48030
Alpha virt. eigenvalues -- 1.51684 1.53594 1.54376 1.55274 1.55991
Alpha virt. eigenvalues -- 1.57664 1.61308 1.64060 1.66019 1.67897
Alpha virt. eigenvalues -- 1.68181 1.69238 1.70612 1.71500 1.72997
Alpha virt. eigenvalues -- 1.73135 1.77139 1.80463 1.82482 1.84473
Alpha virt. eigenvalues -- 1.84881 1.86410 1.87445 1.87470 1.88453
Alpha virt. eigenvalues -- 1.89083 1.91460 1.92755 1.94020 1.95530
Alpha virt. eigenvalues -- 1.99857 2.03318 2.05888 2.06195 2.07614
Alpha virt. eigenvalues -- 2.08555 2.09035 2.10062 2.11733 2.13704
Alpha virt. eigenvalues -- 2.14460 2.14845 2.17528 2.18101 2.21228
Alpha virt. eigenvalues -- 2.22199 2.23104 2.24391 2.25931 2.27080
Alpha virt. eigenvalues -- 2.28599 2.29541 2.31287 2.32918 2.33469
Alpha virt. eigenvalues -- 2.34679 2.36590 2.38418 2.39728 2.42056
Alpha virt. eigenvalues -- 2.42851 2.43106 2.45349 2.48442 2.49850
Alpha virt. eigenvalues -- 2.51086 2.53370 2.55912 2.56841 2.58930
Alpha virt. eigenvalues -- 2.61569 2.62904 2.64792 2.66508 2.67235
Alpha virt. eigenvalues -- 2.69492 2.70840 2.71330 2.72837 2.76027
Alpha virt. eigenvalues -- 2.77210 2.77578 2.82314 2.83637 2.84349
Alpha virt. eigenvalues -- 2.86754 2.87923 2.89525 2.90243 2.90577
Alpha virt. eigenvalues -- 2.91023 2.91878 2.92328 2.93417 2.94078
Alpha virt. eigenvalues -- 2.94942 2.95221 2.97326 3.01816 3.17821
Alpha virt. eigenvalues -- 3.20728 3.24584 3.26499 3.28513 3.30201
Alpha virt. eigenvalues -- 3.31465 3.33195 3.34050 3.36952 3.38596
Alpha virt. eigenvalues -- 3.42007 3.45336 3.46112 3.47019 3.48163
Alpha virt. eigenvalues -- 3.52648 3.56208 3.58672 3.59876 3.60615
Alpha virt. eigenvalues -- 3.94836 4.14123 4.23305 4.26891 4.33200
Alpha virt. eigenvalues -- 4.40311 4.47585 4.54246 4.60136 4.64470
Alpha virt. eigenvalues -- 4.71436 4.79618
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 O 8.115608 0.257916 -0.095072 0.002503 -0.000022 0.000000
2 C 0.257916 4.386397 0.312912 -0.029585 0.003955 -0.000096
3 C -0.095072 0.312912 5.154566 0.338759 -0.032015 0.003049
4 C 0.002503 -0.029585 0.338759 4.907256 0.350826 -0.035018
5 C -0.000022 0.003955 -0.032015 0.350826 4.930534 0.369301
6 C 0.000000 -0.000096 0.003049 -0.035018 0.369301 4.907728
7 C -0.000000 0.000001 -0.000104 0.003172 -0.033979 0.367278
8 C 0.000000 -0.000000 0.000001 -0.000114 0.003401 -0.034979
9 C -0.000000 0.000000 -0.000000 0.000001 -0.000116 0.003366
10 C 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000122
11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000002
12 O -0.079974 0.572632 -0.088257 0.006239 0.000397 0.000001
13 H 0.267649 -0.009441 0.011341 -0.000319 0.000002 -0.000000
14 H 0.002369 -0.024911 0.368110 -0.034895 -0.002829 0.000013
15 H 0.002371 -0.024915 0.368115 -0.034881 -0.002829 0.000013
16 H 0.000056 -0.002506 -0.037438 0.389066 -0.039524 -0.003479
17 H 0.000056 -0.002507 -0.037443 0.389052 -0.039529 -0.003479
18 H -0.000000 0.000009 -0.004085 -0.038080 0.380271 -0.038119
19 H -0.000000 0.000009 -0.004084 -0.038102 0.380312 -0.038137
20 H -0.000000 0.000000 0.000060 -0.003539 -0.039012 0.383254
21 H -0.000000 0.000000 0.000060 -0.003553 -0.038918 0.383055
22 H 0.000000 0.000000 0.000001 0.000057 -0.003962 -0.038873
23 H 0.000000 0.000000 0.000001 0.000057 -0.003937 -0.038813
24 H 0.000000 0.000000 0.000000 0.000002 0.000054 -0.003659
25 H 0.000000 0.000000 0.000000 0.000001 0.000051 -0.003863
26 H 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000032
27 H -0.000000 0.000000 0.000000 0.000000 0.000002 0.000075
28 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001
29 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001
30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
31 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
32 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000005
7 8 9 10 11 12
1 O -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.079974
2 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.572632
3 C -0.000104 0.000001 -0.000000 0.000000 -0.000000 -0.088257
4 C 0.003172 -0.000114 0.000001 -0.000000 0.000000 0.006239
5 C -0.033979 0.003401 -0.000116 0.000001 0.000000 0.000397
6 C 0.367278 -0.034979 0.003366 -0.000122 0.000002 0.000001
7 C 4.905430 0.371546 -0.033703 0.003464 0.000138 0.000000
8 C 0.371546 4.901604 0.375120 -0.038863 -0.004836 -0.000000
9 C -0.033703 0.375120 4.901552 0.373271 -0.045613 -0.000000
10 C 0.003464 -0.038863 0.373271 4.876943 0.376080 0.000000
11 C 0.000138 -0.004836 -0.045613 0.376080 4.914774 -0.000000
12 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8.040492
13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.011465
14 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.001175
15 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.001175
16 H 0.000048 0.000001 0.000000 0.000000 -0.000000 0.002911
17 H 0.000048 0.000001 0.000000 0.000000 0.000000 0.002910
18 H -0.003843 0.000048 0.000001 0.000000 0.000000 -0.000001
19 H -0.003849 0.000045 0.000001 0.000000 -0.000000 -0.000001
20 H -0.038626 -0.003740 0.000049 0.000002 0.000000 -0.000001
21 H -0.038524 -0.003816 0.000046 0.000002 -0.000003 -0.000001
22 H 0.382303 -0.038811 -0.003521 0.000074 -0.000014 -0.000000
23 H 0.382150 -0.038908 -0.003940 0.000003 0.000001 -0.000000
24 H -0.038510 0.384084 -0.038727 -0.004029 0.002668 0.000000
25 H -0.038894 0.382737 -0.040416 -0.003284 -0.000697 0.000000
26 H -0.003784 -0.039919 0.381063 -0.038191 -0.007096 0.000000
27 H -0.004603 -0.040447 0.378967 -0.033736 0.005098 0.000000
28 H -0.000136 0.004531 -0.031765 0.380153 -0.039780 -0.000000
29 H 0.000049 -0.007571 -0.038100 0.385282 -0.040054 -0.000000
30 H -0.000024 -0.000666 -0.004637 -0.035808 0.386883 0.000000
31 H -0.000001 0.000134 0.004319 -0.028200 0.380981 0.000000
32 H -0.000100 0.002465 -0.004658 -0.035061 0.388655 0.000000
13 14 15 16 17 18
1 O 0.267649 0.002369 0.002371 0.000056 0.000056 -0.000000
2 C -0.009441 -0.024911 -0.024915 -0.002506 -0.002507 0.000009
3 C 0.011341 0.368110 0.368115 -0.037438 -0.037443 -0.004085
4 C -0.000319 -0.034895 -0.034881 0.389066 0.389052 -0.038080
5 C 0.000002 -0.002829 -0.002829 -0.039524 -0.039529 0.380271
6 C -0.000000 0.000013 0.000013 -0.003479 -0.003479 -0.038119
7 C 0.000000 0.000002 0.000002 0.000048 0.000048 -0.003843
8 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000048
9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001
10 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
12 O 0.011465 0.001175 0.001175 0.002911 0.002910 -0.000001
13 H 0.401478 -0.000364 -0.000364 -0.000004 -0.000004 0.000000
14 H -0.000364 0.581988 -0.028629 -0.004601 0.005147 -0.000416
15 H -0.000364 -0.028629 0.581966 0.005146 -0.004602 0.004546
16 H -0.000004 -0.004601 0.005146 0.612462 -0.036146 0.005866
17 H -0.000004 0.005147 -0.004602 -0.036146 0.612501 -0.005710
18 H 0.000000 -0.000416 0.004546 0.005866 -0.005710 0.647815
19 H 0.000000 0.004547 -0.000416 -0.005709 0.005868 -0.042325
20 H 0.000000 0.000002 0.000006 0.004826 -0.000554 0.006079
21 H 0.000000 0.000006 0.000002 -0.000554 0.004829 -0.005943
22 H 0.000000 0.000000 -0.000002 0.000005 0.000003 0.004954
23 H 0.000000 -0.000002 0.000000 0.000003 0.000005 -0.000531
24 H -0.000000 -0.000000 0.000000 0.000001 -0.000002 0.000003
25 H -0.000000 0.000000 -0.000000 -0.000002 0.000001 0.000006
26 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000002
27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001
28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
30 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
32 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
19 20 21 22 23 24
1 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
2 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000
3 C -0.004084 0.000060 0.000060 0.000001 0.000001 0.000000
4 C -0.038102 -0.003539 -0.003553 0.000057 0.000057 0.000002
5 C 0.380312 -0.039012 -0.038918 -0.003962 -0.003937 0.000054
6 C -0.038137 0.383254 0.383055 -0.038873 -0.038813 -0.003659
7 C -0.003849 -0.038626 -0.038524 0.382303 0.382150 -0.038510
8 C 0.000045 -0.003740 -0.003816 -0.038811 -0.038908 0.384084
9 C 0.000001 0.000049 0.000046 -0.003521 -0.003940 -0.038727
10 C 0.000000 0.000002 0.000002 0.000074 0.000003 -0.004029
11 C -0.000000 0.000000 -0.000003 -0.000014 0.000001 0.002668
12 O -0.000001 -0.000001 -0.000001 -0.000000 -0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
14 H 0.004547 0.000002 0.000006 0.000000 -0.000002 -0.000000
15 H -0.000416 0.000006 0.000002 -0.000002 0.000000 0.000000
16 H -0.005709 0.004826 -0.000554 0.000005 0.000003 0.000001
17 H 0.005868 -0.000554 0.004829 0.000003 0.000005 -0.000002
18 H -0.042325 0.006079 -0.005943 0.004954 -0.000531 0.000003
19 H 0.647771 -0.005949 0.006079 -0.000532 0.004955 0.000006
20 H -0.005949 0.641729 -0.041373 0.006059 -0.005926 -0.000573
21 H 0.006079 -0.041373 0.641649 -0.005941 0.006067 0.005068
22 H -0.000532 0.006059 -0.005941 0.646684 -0.042053 -0.006043
23 H 0.004955 -0.005926 0.006067 -0.042053 0.646999 0.006059
24 H 0.000006 -0.000573 0.005068 -0.006043 0.006059 0.640580
25 H 0.000004 0.004918 -0.000545 0.006103 -0.006011 -0.042203
26 H 0.000001 0.000005 0.000003 0.004797 -0.000522 -0.006170
27 H -0.000002 0.000003 0.000007 -0.000566 0.005417 0.006129
28 H 0.000000 0.000000 -0.000000 0.000004 -0.000004 -0.000025
29 H 0.000000 -0.000002 0.000000 0.000008 0.000003 -0.000244
30 H 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000388
31 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000118
32 H -0.000000 0.000001 -0.000003 0.000010 -0.000001 0.001877
25 26 27 28 29 30
1 O 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
3 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
4 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000
5 C 0.000051 0.000002 0.000002 -0.000000 0.000000 -0.000000
6 C -0.003863 0.000032 0.000075 0.000001 -0.000001 0.000000
7 C -0.038894 -0.003784 -0.004603 -0.000136 0.000049 -0.000024
8 C 0.382737 -0.039919 -0.040447 0.004531 -0.007571 -0.000666
9 C -0.040416 0.381063 0.378967 -0.031765 -0.038100 -0.004637
10 C -0.003284 -0.038191 -0.033736 0.380153 0.385282 -0.035808
11 C -0.000697 -0.007096 0.005098 -0.039780 -0.040054 0.386883
12 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
15 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
16 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000
17 H 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000
18 H 0.000006 -0.000002 0.000001 0.000000 -0.000000 -0.000000
19 H 0.000004 0.000001 -0.000002 0.000000 0.000000 0.000000
20 H 0.004918 0.000005 0.000003 0.000000 -0.000002 -0.000000
21 H -0.000545 0.000003 0.000007 -0.000000 0.000000 0.000000
22 H 0.006103 0.004797 -0.000566 0.000004 0.000008 0.000001
23 H -0.006011 -0.000522 0.005417 -0.000004 0.000003 0.000000
24 H -0.042203 -0.006170 0.006129 -0.000025 -0.000244 0.000388
25 H 0.646462 0.006137 -0.005464 0.000034 0.005593 0.000081
26 H 0.006137 0.648343 -0.040732 -0.003154 0.006097 0.005403
27 H -0.005464 -0.040732 0.651068 -0.004438 -0.003207 0.000032
28 H 0.000034 -0.003154 -0.004438 0.647987 -0.040017 -0.004412
29 H 0.005593 0.006097 -0.003207 -0.040017 0.642772 0.005528
30 H 0.000081 0.005403 0.000032 -0.004412 0.005528 0.612451
31 H -0.000024 0.000006 -0.000185 -0.004151 -0.002596 -0.032534
32 H 0.000427 -0.000151 -0.000023 0.005531 -0.005250 -0.034019
31 32
1 O 0.000000 -0.000000
2 C -0.000000 0.000000
3 C 0.000000 -0.000000
4 C -0.000000 0.000000
5 C 0.000000 -0.000000
6 C -0.000000 0.000005
7 C -0.000001 -0.000100
8 C 0.000134 0.002465
9 C 0.004319 -0.004658
10 C -0.028200 -0.035061
11 C 0.380981 0.388655
12 O 0.000000 0.000000
13 H 0.000000 0.000000
14 H -0.000000 -0.000000
15 H 0.000000 -0.000000
16 H 0.000000 -0.000000
17 H -0.000000 0.000000
18 H 0.000000 0.000000
19 H 0.000000 -0.000000
20 H -0.000000 0.000001
21 H 0.000000 -0.000003
22 H -0.000000 0.000010
23 H 0.000000 -0.000001
24 H -0.000118 0.001877
25 H -0.000024 0.000427
26 H 0.000006 -0.000151
27 H -0.000185 -0.000023
28 H -0.004151 0.005531
29 H -0.002596 -0.005250
30 H -0.032534 -0.034019
31 H 0.614915 -0.032105
32 H -0.032105 0.606733
Mulliken charges:
1
1 O -0.473461
2 C 0.560129
3 C -0.258476
4 C -0.168908
5 C -0.182436
6 C -0.178537
7 C -0.176951
8 C -0.173047
9 C -0.172561
10 C -0.177980
11 C -0.317188
12 O -0.471165
13 H 0.318561
14 H 0.133286
15 H 0.133295
16 H 0.109569
17 H 0.109552
18 H 0.089457
19 H 0.089508
20 H 0.092302
21 H 0.092296
22 H 0.089254
23 H 0.088926
24 H 0.093384
25 H 0.088848
26 H 0.087832
27 H 0.086603
28 H 0.089641
29 H 0.091709
30 H 0.101332
31 H 0.099560
32 H 0.105665
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O -0.154900
2 C 0.560129
3 C 0.008105
4 C 0.050213
5 C -0.003471
6 C 0.006061
7 C 0.001229
8 C 0.009186
9 C 0.001874
10 C 0.003369
11 C -0.010631
12 O -0.471165
Electronic spatial extent (au): <R**2>= 6112.9837
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1592 Y= -1.4312 Z= 0.3333 Tot= 1.4781
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -71.6539 YY= -81.1476 ZZ= -75.1641
XY= 4.9203 XZ= -1.5858 YZ= 1.3916
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.3346 YY= -5.1590 ZZ= 0.8244
XY= 4.9203 XZ= -1.5858 YZ= 1.3916
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -125.2911 YYY= -3.0061 ZZZ= 0.1826 XYY= 6.3903
XXY= -13.1806 XXZ= 4.5728 XZZ= -17.3220 YZZ= 0.3395
YYZ= 0.6654 XYZ= -7.7536
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6564.9421 YYYY= -378.1117 ZZZZ= -168.0312 XXXY= -26.9245
XXXZ= -28.1551 YYYX= 14.1690 YYYZ= 3.2043 ZZZX= -1.2793
ZZZY= -4.6702 XXYY= -1415.7844 XXZZ= -1256.0032 YYZZ= -88.5132
XXYZ= 28.6637 YYXZ= -8.3598 ZZXY= -5.8414
N-N= 6.683034028568D+02 E-N=-2.599911304365D+03 KE= 5.384917053841D+02
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 8 -0.003630728 -0.008814784 -0.004077130
2 6 -0.012493484 0.005189390 -0.019823178
3 6 -0.004069569 0.011871956 -0.008070017
4 6 0.003034472 -0.003931481 0.005133899
5 6 -0.000762307 0.008698599 -0.002643191
6 6 0.002221225 -0.009045630 0.004784048
7 6 -0.002190191 0.009604465 -0.004825967
8 6 0.002807999 -0.010109086 0.002973316
9 6 -0.004514962 0.008193069 -0.002384701
10 6 0.007786637 -0.000627341 -0.001600141
11 6 -0.003949535 -0.000295771 0.003992663
12 8 0.005037746 -0.015449891 0.010172670
13 1 0.006255958 0.013097065 0.007368731
14 1 -0.000326529 -0.003758298 0.003719874
15 1 0.002962517 -0.004122075 0.001547232
16 1 -0.000554741 0.001875749 0.001572803
17 1 0.001893915 0.001595825 -0.000026739
18 1 0.003410585 -0.002826830 -0.001109230
19 1 -0.002777478 -0.002200358 0.002972560
20 1 -0.003326879 0.002334956 0.001063342
21 1 0.002619665 0.001720490 -0.002841723
22 1 0.003574176 -0.002450316 -0.000953713
23 1 -0.002625931 -0.001818979 0.003049775
24 1 0.002492808 0.001914743 -0.002549199
25 1 -0.003834833 0.002287550 0.001008797
26 1 0.004123887 -0.001692903 -0.001678626
27 1 -0.002151371 -0.001253857 0.003752509
28 1 -0.000946623 -0.003755851 -0.000520477
29 1 -0.002453187 0.003279900 0.001628545
30 1 0.002767982 -0.001990984 0.000047839
31 1 -0.001811392 0.000008649 -0.002271670
32 1 0.001430164 0.002472029 0.000587100
-------------------------------------------------------------------
Cartesian Forces: Max 0.019823178 RMS 0.005143194
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.018791603 RMS 0.002874066
Search for a local minimum.
Step number 1 out of a maximum of 179
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00251
Eigenvalues --- 0.00252 0.00254 0.00276 0.00400 0.00873
Eigenvalues --- 0.02359 0.03257 0.03275 0.03411 0.03412
Eigenvalues --- 0.03414 0.03417 0.03432 0.03826 0.04689
Eigenvalues --- 0.04705 0.04732 0.04734 0.04737 0.04738
Eigenvalues --- 0.04740 0.05194 0.05350 0.05457 0.08261
Eigenvalues --- 0.08300 0.08313 0.08315 0.08318 0.08546
Eigenvalues --- 0.08555 0.09616 0.12164 0.12193 0.12202
Eigenvalues --- 0.12203 0.12205 0.12374 0.12378 0.12963
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21881
Eigenvalues --- 0.21892 0.21894 0.21894 0.21894 0.21906
Eigenvalues --- 0.21908 0.22005 0.25000 0.25000 0.27926
Eigenvalues --- 0.28437 0.28442 0.28613 0.28617 0.28620
Eigenvalues --- 0.28634 0.28780 0.29640 0.34489 0.34498
Eigenvalues --- 0.34617 0.34622 0.34625 0.34631 0.34635
Eigenvalues --- 0.34636 0.34637 0.34643 0.34647 0.34650
Eigenvalues --- 0.34650 0.34708 0.34739 0.34761 0.34794
Eigenvalues --- 0.34847 0.34849 0.55107 0.55961 0.93986
RFO step: Lambda=-3.82104651D-03 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02770445 RMS(Int)= 0.00015161