Entering Gaussian System, Link 0=g16
Input=charges.com
Output=charges.log
Initial command:
/home/ros/g16/l1.exe "/home/ros/tmp/Gau-3192168.inp" -scrdir="/home/ros/tmp/"
Entering Link 1 = /home/ros/g16/l1.exe PID= 3192170.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
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 A.03,
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, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
19-Jun-2024
******************************************
%chk=gau.chk
%mem=16GB
%nprocshared=12
Will use up to 12 processors via shared memory.
------------------------------------------------------------
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
------------------------------------------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,32=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2;
99/9=1/99;
---------------------
remark line goes here
---------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 7.094 -5.133 2.097
C 7.712 -5.046 3.502
C 6.66 -5.947 4.09
C 6.837 -7.178 3.16
O 6.932 -6.589 1.829
C 7.894 -4.388 1.021
H 8.714 -5.477 3.548
H 7.73 -4.028 3.912
C 8.169 -7.96 3.415
H 7.963 -3.326 1.292
H 7.386 -4.49 0.053
H 8.904 -4.815 0.954
H 6.087 -4.696 2.179
O 5.336 -5.294 3.827
H 9.036 -7.299 3.31
O 8.273 -9.003 2.45
H 8.157 -8.386 4.43
H 6.015 -7.903 3.274
H 7.507 -9.629 2.542
H 6.827 -6.175 5.143
H 5.292 -4.98 2.826
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5374 estimate D2E/DX2 !
! R2 R(1,5) 1.4893 estimate D2E/DX2 !
! R3 R(1,6) 1.5339 estimate D2E/DX2 !
! R4 R(1,13) 1.1008 estimate D2E/DX2 !
! R5 R(2,3) 1.5047 estimate D2E/DX2 !
! R6 R(2,7) 1.0917 estimate D2E/DX2 !
! R7 R(2,8) 1.0976 estimate D2E/DX2 !
! R8 R(3,4) 1.5529 estimate D2E/DX2 !
! R9 R(3,14) 1.4995 estimate D2E/DX2 !
! R10 R(3,20) 1.0903 estimate D2E/DX2 !
! R11 R(4,5) 1.4586 estimate D2E/DX2 !
! R12 R(4,9) 1.5655 estimate D2E/DX2 !
! R13 R(4,18) 1.102 estimate D2E/DX2 !
! R14 R(6,10) 1.0982 estimate D2E/DX2 !
! R15 R(6,11) 1.0979 estimate D2E/DX2 !
! R16 R(6,12) 1.0986 estimate D2E/DX2 !
! R17 R(9,15) 1.0953 estimate D2E/DX2 !
! R18 R(9,16) 1.4247 estimate D2E/DX2 !
! R19 R(9,17) 1.1008 estimate D2E/DX2 !
! R20 R(14,21) 1.05 estimate D2E/DX2 !
! R21 R(16,19) 0.9935 estimate D2E/DX2 !
! A1 A(2,1,5) 105.2783 estimate D2E/DX2 !
! A2 A(2,1,6) 113.8251 estimate D2E/DX2 !
! A3 A(2,1,13) 106.0926 estimate D2E/DX2 !
! A4 A(5,1,6) 113.9122 estimate D2E/DX2 !
! A5 A(5,1,13) 107.5783 estimate D2E/DX2 !
! A6 A(6,1,13) 109.6671 estimate D2E/DX2 !
! A7 A(1,2,3) 92.4184 estimate D2E/DX2 !
! A8 A(1,2,7) 112.6506 estimate D2E/DX2 !
! A9 A(1,2,8) 113.6065 estimate D2E/DX2 !
! A10 A(3,2,7) 112.8804 estimate D2E/DX2 !
! A11 A(3,2,8) 114.8879 estimate D2E/DX2 !
! A12 A(7,2,8) 109.5945 estimate D2E/DX2 !
! A13 A(2,3,4) 99.2617 estimate D2E/DX2 !
! A14 A(2,3,14) 106.7386 estimate D2E/DX2 !
! A15 A(2,3,20) 113.2995 estimate D2E/DX2 !
! A16 A(4,3,14) 109.9256 estimate D2E/DX2 !
! A17 A(4,3,20) 113.2765 estimate D2E/DX2 !
! A18 A(14,3,20) 113.3101 estimate D2E/DX2 !
! A19 A(3,4,5) 103.521 estimate D2E/DX2 !
! A20 A(3,4,9) 113.2909 estimate D2E/DX2 !
! A21 A(3,4,18) 111.9968 estimate D2E/DX2 !
! A22 A(5,4,9) 107.1537 estimate D2E/DX2 !
! A23 A(5,4,18) 114.1209 estimate D2E/DX2 !
! A24 A(9,4,18) 106.8095 estimate D2E/DX2 !
! A25 A(1,5,4) 103.7485 estimate D2E/DX2 !
! A26 A(1,6,10) 109.2293 estimate D2E/DX2 !
! A27 A(1,6,11) 109.3919 estimate D2E/DX2 !
! A28 A(1,6,12) 109.4809 estimate D2E/DX2 !
! A29 A(10,6,11) 109.6619 estimate D2E/DX2 !
! A30 A(10,6,12) 109.4602 estimate D2E/DX2 !
! A31 A(11,6,12) 109.6024 estimate D2E/DX2 !
! A32 A(4,9,15) 110.8816 estimate D2E/DX2 !
! A33 A(4,9,16) 108.5096 estimate D2E/DX2 !
! A34 A(4,9,17) 109.5249 estimate D2E/DX2 !
! A35 A(15,9,16) 108.6076 estimate D2E/DX2 !
! A36 A(15,9,17) 109.3028 estimate D2E/DX2 !
! A37 A(16,9,17) 109.9991 estimate D2E/DX2 !
! A38 A(3,14,21) 109.5377 estimate D2E/DX2 !
! A39 A(9,16,19) 110.0145 estimate D2E/DX2 !
! D1 D(5,1,2,3) -51.3283 estimate D2E/DX2 !
! D2 D(5,1,2,7) 64.7311 estimate D2E/DX2 !
! D3 D(5,1,2,8) -169.8926 estimate D2E/DX2 !
! D4 D(6,1,2,3) -176.7754 estimate D2E/DX2 !
! D5 D(6,1,2,7) -60.7159 estimate D2E/DX2 !
! D6 D(6,1,2,8) 64.6604 estimate D2E/DX2 !
! D7 D(13,1,2,3) 62.5407 estimate D2E/DX2 !
! D8 D(13,1,2,7) 178.6001 estimate D2E/DX2 !
! D9 D(13,1,2,8) -56.0236 estimate D2E/DX2 !
! D10 D(2,1,5,4) 25.2429 estimate D2E/DX2 !
! D11 D(6,1,5,4) 150.6357 estimate D2E/DX2 !
! D12 D(13,1,5,4) -87.5847 estimate D2E/DX2 !
! D13 D(2,1,6,10) -59.488 estimate D2E/DX2 !
! D14 D(2,1,6,11) -179.5252 estimate D2E/DX2 !
! D15 D(2,1,6,12) 60.3568 estimate D2E/DX2 !
! D16 D(5,1,6,10) 179.7888 estimate D2E/DX2 !
! D17 D(5,1,6,11) 59.7515 estimate D2E/DX2 !
! D18 D(5,1,6,12) -60.3664 estimate D2E/DX2 !
! D19 D(13,1,6,10) 59.1716 estimate D2E/DX2 !
! D20 D(13,1,6,11) -60.8657 estimate D2E/DX2 !
! D21 D(13,1,6,12) 179.0163 estimate D2E/DX2 !
! D22 D(1,2,3,4) 55.8791 estimate D2E/DX2 !
! D23 D(1,2,3,14) -58.302 estimate D2E/DX2 !
! D24 D(1,2,3,20) 176.2879 estimate D2E/DX2 !
! D25 D(7,2,3,4) -59.9823 estimate D2E/DX2 !
! D26 D(7,2,3,14) -174.1634 estimate D2E/DX2 !
! D27 D(7,2,3,20) 60.4265 estimate D2E/DX2 !
! D28 D(8,2,3,4) 173.3589 estimate D2E/DX2 !
! D29 D(8,2,3,14) 59.1778 estimate D2E/DX2 !
! D30 D(8,2,3,20) -66.2323 estimate D2E/DX2 !
! D31 D(2,3,4,5) -44.7469 estimate D2E/DX2 !
! D32 D(2,3,4,9) 70.9602 estimate D2E/DX2 !
! D33 D(2,3,4,18) -168.1449 estimate D2E/DX2 !
! D34 D(14,3,4,5) 66.9381 estimate D2E/DX2 !
! D35 D(14,3,4,9) -177.3548 estimate D2E/DX2 !
! D36 D(14,3,4,18) -56.4599 estimate D2E/DX2 !
! D37 D(20,3,4,5) -165.1726 estimate D2E/DX2 !
! D38 D(20,3,4,9) -49.4655 estimate D2E/DX2 !
! D39 D(20,3,4,18) 71.4294 estimate D2E/DX2 !
! D40 D(2,3,14,21) 46.7298 estimate D2E/DX2 !
! D41 D(4,3,14,21) -59.9958 estimate D2E/DX2 !
! D42 D(20,3,14,21) 172.1335 estimate D2E/DX2 !
! D43 D(3,4,5,1) 11.3652 estimate D2E/DX2 !
! D44 D(9,4,5,1) -108.6233 estimate D2E/DX2 !
! D45 D(18,4,5,1) 133.3544 estimate D2E/DX2 !
! D46 D(3,4,9,15) -56.6575 estimate D2E/DX2 !
! D47 D(3,4,9,16) -175.8578 estimate D2E/DX2 !
! D48 D(3,4,9,17) 64.0506 estimate D2E/DX2 !
! D49 D(5,4,9,15) 56.875 estimate D2E/DX2 !
! D50 D(5,4,9,16) -62.3253 estimate D2E/DX2 !
! D51 D(5,4,9,17) 177.5832 estimate D2E/DX2 !
! D52 D(18,4,9,15) 179.5604 estimate D2E/DX2 !
! D53 D(18,4,9,16) 60.3601 estimate D2E/DX2 !
! D54 D(18,4,9,17) -59.7314 estimate D2E/DX2 !
! D55 D(4,9,16,19) -60.7892 estimate D2E/DX2 !
! D56 D(15,9,16,19) 178.5915 estimate D2E/DX2 !
! D57 D(17,9,16,19) 59.0066 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 126 maximum allowed number of steps= 126.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.094000 -5.133000 2.097000
2 6 0 7.712000 -5.046000 3.502000
3 6 0 6.660000 -5.947000 4.090000
4 6 0 6.837000 -7.178000 3.160000
5 8 0 6.932000 -6.589000 1.829000
6 6 0 7.894000 -4.388000 1.021000
7 1 0 8.714000 -5.477000 3.548000
8 1 0 7.730000 -4.028000 3.912000
9 6 0 8.169000 -7.960000 3.415000
10 1 0 7.963000 -3.326000 1.292000
11 1 0 7.386000 -4.490000 0.053000
12 1 0 8.904000 -4.815000 0.954000
13 1 0 6.087000 -4.696000 2.179000
14 8 0 5.336000 -5.294000 3.827000
15 1 0 9.036000 -7.299000 3.310000
16 8 0 8.273000 -9.003000 2.450000
17 1 0 8.157000 -8.386000 4.430000
18 1 0 6.015000 -7.903000 3.274000
19 1 0 7.507000 -9.629000 2.542000
20 1 0 6.827000 -6.175000 5.143000
21 1 0 5.292000 -4.980000 2.826000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.537374 0.000000
3 C 2.196133 1.504742 0.000000
4 C 2.319061 2.329810 1.552929 0.000000
5 O 1.489296 2.405863 2.366066 1.458598 0.000000
6 C 1.533884 2.573218 3.656774 3.671058 2.534306
7 H 2.201849 1.091733 2.175679 2.562630 2.714227
8 H 2.218050 1.097610 2.204347 3.359383 3.396235
9 C 3.299194 2.950901 2.604779 1.565494 2.434175
10 H 2.160656 2.811672 4.049229 4.426647 3.463885
11 H 2.162556 3.508705 4.352849 4.144900 2.786771
12 H 2.164180 2.822504 4.018887 3.837016 2.793114
13 H 1.100792 2.124489 2.354836 2.772217 2.102373
14 O 2.471717 2.410914 1.499518 2.499469 2.866399
15 H 3.151871 2.620277 2.842830 2.207429 2.669134
16 O 4.060979 4.132708 3.824984 2.428337 2.830427
17 H 4.141843 3.494969 2.881897 2.194211 3.390433
18 H 3.197260 3.330802 2.215359 1.101955 2.157663
19 H 4.536806 4.686951 4.082994 2.615000 3.174995
20 H 3.230351 2.179621 1.090267 2.222251 3.341409
21 H 1.949886 2.513510 2.098621 2.707358 2.504494
6 7 8 9 10
6 C 0.000000
7 H 2.871245 0.000000
8 H 2.917941 1.788953 0.000000
9 C 4.308833 2.545585 3.987525 0.000000
10 H 1.098201 3.206297 2.722406 5.101325 0.000000
11 H 1.097949 3.866882 3.901751 4.894592 1.795257
12 H 1.098598 2.683874 3.278324 4.060514 1.793557
13 H 2.168197 3.063536 2.479710 4.064002 2.486573
14 O 3.903567 3.394439 2.709468 3.911929 4.147334
15 H 3.875256 1.865479 3.573161 1.095279 4.583490
16 O 4.846020 3.719242 5.213724 1.424742 5.802189
17 H 5.260651 3.090381 4.409401 1.100838 5.957204
18 H 4.578414 3.639389 4.285311 2.159362 5.354620
19 H 5.470950 4.439368 5.770427 1.996480 6.441913
20 H 4.617655 2.567489 2.634460 2.823681 4.923159
21 H 3.221629 3.532475 2.833645 4.183832 3.496157
11 12 13 14 15
11 H 0.000000
12 H 1.794923 0.000000
13 H 2.499943 3.074130 0.000000
14 O 4.369438 4.605887 1.907225 0.000000
15 H 4.606629 3.426137 4.092844 4.239966 0.000000
16 O 5.186477 4.491717 4.837591 4.927350 2.055574
17 H 5.910278 5.039110 4.792494 4.228725 1.791259
18 H 4.889075 4.823325 3.389551 2.752041 3.080999
19 H 5.711312 5.258132 5.146130 5.015645 2.890772
20 H 5.390715 4.869420 3.394162 2.175109 3.082685
21 H 3.509197 4.071628 1.063621 1.050016 4.430525
16 17 18 19 20
16 O 0.000000
17 H 2.077148 0.000000
18 H 2.643396 2.481489 0.000000
19 H 0.993527 2.352040 2.396031 0.000000
20 H 4.164222 2.676899 2.671795 4.376953 0.000000
21 H 5.021182 4.730949 3.044234 5.157527 3.025349
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.223901 0.554600 -0.175814
2 6 0 -0.964097 -0.220035 1.126476
3 6 0 -0.299330 -1.354121 0.394231
4 6 0 0.803886 -0.556575 -0.353047
5 8 0 0.092323 0.606714 -0.870682
6 6 0 -1.868270 1.929849 0.039315
7 1 0 -0.285117 0.306096 1.800310
8 1 0 -1.880263 -0.492548 1.666037
9 6 0 1.931664 -0.024510 0.593419
10 1 0 -2.831306 1.801928 0.551413
11 1 0 -2.028407 2.413556 -0.933246
12 1 0 -1.205698 2.552469 0.655968
13 1 0 -1.893315 -0.077947 -0.778733
14 8 0 -1.302635 -1.881299 -0.587612
15 1 0 1.511087 0.598374 1.390141
16 8 0 2.831468 0.767975 -0.176133
17 1 0 2.467850 -0.875238 1.041313
18 1 0 1.298572 -1.163621 -1.128344
19 1 0 3.243140 0.216236 -0.892518
20 1 0 0.098894 -2.121653 1.058306
21 1 0 -1.744406 -1.080022 -1.102710
---------------------------------------------------------------------
Rotational constants (GHZ): 2.2268500 1.3200429 1.0194808
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 509.7361684760 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.11D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 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(RHF) = -458.652345496 A.U. after 14 cycles
NFock= 14 Conv=0.28D-08 -V/T= 2.0027
SCF density gives NOpUse= 1 NOpAll= 1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.57253 -20.56299 -20.55775 -11.30229 -11.29839
Alpha occ. eigenvalues -- -11.29141 -11.28584 -11.23725 -11.22940 -1.37884
Alpha occ. eigenvalues -- -1.34479 -1.31362 -1.07606 -1.04503 -0.95664
Alpha occ. eigenvalues -- -0.88631 -0.82458 -0.79290 -0.69899 -0.69113
Alpha occ. eigenvalues -- -0.67271 -0.64802 -0.63264 -0.60583 -0.58140
Alpha occ. eigenvalues -- -0.56513 -0.54234 -0.53473 -0.53006 -0.52481
Alpha occ. eigenvalues -- -0.48458 -0.48211 -0.47724 -0.45429 -0.42974
Alpha occ. eigenvalues -- -0.40290
Alpha virt. eigenvalues -- 0.20044 0.21461 0.22937 0.25478 0.26129
Alpha virt. eigenvalues -- 0.27025 0.29325 0.31335 0.31573 0.32887
Alpha virt. eigenvalues -- 0.33056 0.36093 0.36629 0.37358 0.39812
Alpha virt. eigenvalues -- 0.42054 0.43001 0.43586 0.45473 0.47625
Alpha virt. eigenvalues -- 0.50866 0.70813 0.74072 0.75840 0.77551
Alpha virt. eigenvalues -- 0.79510 0.79752 0.81213 0.81790 0.85439
Alpha virt. eigenvalues -- 0.87619 0.88587 0.90875 0.92767 0.93419
Alpha virt. eigenvalues -- 0.95351 0.98810 1.04383 1.05984 1.07718
Alpha virt. eigenvalues -- 1.09104 1.13502 1.14549 1.15663 1.16367
Alpha virt. eigenvalues -- 1.17740 1.18576 1.19254 1.20722 1.22455
Alpha virt. eigenvalues -- 1.23046 1.25960 1.26642 1.29765 1.32498
Alpha virt. eigenvalues -- 1.35632 1.37641 1.41716 1.44922 1.53443
Alpha virt. eigenvalues -- 1.54880 1.59862 1.62443 1.64001 1.65983
Alpha virt. eigenvalues -- 1.70646 1.76580 1.78764 1.83331 1.85226
Alpha virt. eigenvalues -- 1.90066 1.90944 1.98151 2.02260 2.03449
Alpha virt. eigenvalues -- 2.05962 2.08382 2.11764 2.15944 2.16379
Alpha virt. eigenvalues -- 2.17676 2.23944 2.26118 2.28580 2.29421
Alpha virt. eigenvalues -- 2.33112 2.36524 2.39131 2.41401 2.43136
Alpha virt. eigenvalues -- 2.47937 2.48682 2.50328 2.51784 2.54695
Alpha virt. eigenvalues -- 2.57908 2.66484 2.69447 2.72703 2.73840
Alpha virt. eigenvalues -- 2.76670 2.82242 2.84317 2.86375 2.89545
Alpha virt. eigenvalues -- 2.91362 2.95637 2.99575 3.11033 3.15833
Alpha virt. eigenvalues -- 3.17696 3.25121 3.34518 3.36224 4.17417
Alpha virt. eigenvalues -- 4.22494 4.45414 4.62967 4.75770 4.81701
Alpha virt. eigenvalues -- 4.90432 5.05902 5.14354
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.932193 0.331113 -0.094385 -0.082968 0.211769 0.357161
2 C 0.331113 5.319941 0.309609 -0.093318 -0.043858 -0.057027
3 C -0.094385 0.309609 4.927098 0.361491 -0.037567 0.007393
4 C -0.082968 -0.093318 0.361491 4.961731 0.197243 0.002558
5 O 0.211769 -0.043858 -0.037567 0.197243 8.483859 -0.032982
6 C 0.357161 -0.057027 0.007393 0.002558 -0.032982 5.075728
7 H -0.031848 0.388199 -0.039057 -0.000019 -0.000292 -0.001562
8 H -0.027516 0.386570 -0.026736 0.005768 0.002082 -0.001658
9 C 0.003844 -0.008289 -0.051772 0.337280 -0.055743 0.000205
10 H -0.035284 -0.003168 -0.000095 -0.000124 0.002028 0.382802
11 H -0.036442 0.004769 -0.000276 -0.000115 -0.000177 0.391480
12 H -0.037876 -0.005394 -0.000179 -0.000067 0.000912 0.389782
13 H 0.388192 -0.076044 -0.009465 0.002022 -0.056671 -0.046190
14 O -0.040537 -0.050538 0.206250 -0.034864 -0.000625 0.001983
15 H 0.000186 -0.001869 -0.002074 -0.036336 -0.000121 -0.000064
16 O 0.000155 -0.000175 0.002926 -0.043894 0.001882 -0.000010
17 H 0.000092 0.000378 0.002754 -0.052806 0.003273 -0.000003
18 H 0.001774 0.006017 -0.029830 0.388461 -0.024516 -0.000090
19 H -0.000037 0.000009 0.000035 -0.003349 0.000101 0.000000
20 H 0.008097 -0.041196 0.397773 -0.035773 0.002285 -0.000039
21 H -0.011695 0.001425 -0.036353 -0.000520 0.005106 0.002533
7 8 9 10 11 12
1 C -0.031848 -0.027516 0.003844 -0.035284 -0.036442 -0.037876
2 C 0.388199 0.386570 -0.008289 -0.003168 0.004769 -0.005394
3 C -0.039057 -0.026736 -0.051772 -0.000095 -0.000276 -0.000179
4 C -0.000019 0.005768 0.337280 -0.000124 -0.000115 -0.000067
5 O -0.000292 0.002082 -0.055743 0.002028 -0.000177 0.000912
6 C -0.001562 -0.001658 0.000205 0.382802 0.391480 0.389782
7 H 0.519224 -0.019639 -0.005596 0.000312 -0.000038 0.001352
8 H -0.019639 0.483036 -0.000000 0.000793 -0.000094 0.000273
9 C -0.005596 -0.000000 4.837817 -0.000001 0.000013 -0.000048
10 H 0.000312 0.000793 -0.000001 0.539405 -0.024951 -0.024579
11 H -0.000038 -0.000094 0.000013 -0.024951 0.512551 -0.022605
12 H 0.001352 0.000273 -0.000048 -0.024579 -0.022605 0.517508
13 H 0.005040 0.001789 -0.000946 0.000435 -0.004348 0.004980
14 O 0.002744 0.000303 0.002327 0.000010 0.000020 -0.000048
15 H -0.002480 0.000241 0.399152 0.000007 -0.000001 0.000038
16 O 0.000060 0.000000 0.209735 -0.000000 -0.000000 0.000005
17 H 0.000491 -0.000023 0.379550 -0.000000 -0.000000 0.000004
18 H -0.000125 -0.000025 -0.047150 0.000003 -0.000005 0.000005
19 H -0.000004 0.000000 -0.025397 0.000000 -0.000000 -0.000000
20 H -0.000879 -0.002008 0.001238 -0.000004 0.000003 -0.000007
21 H -0.000496 -0.000309 0.000193 -0.000034 0.000107 -0.000103
13 14 15 16 17 18
1 C 0.388192 -0.040537 0.000186 0.000155 0.000092 0.001774
2 C -0.076044 -0.050538 -0.001869 -0.000175 0.000378 0.006017
3 C -0.009465 0.206250 -0.002074 0.002926 0.002754 -0.029830
4 C 0.002022 -0.034864 -0.036336 -0.043894 -0.052806 0.388461
5 O -0.056671 -0.000625 -0.000121 0.001882 0.003273 -0.024516
6 C -0.046190 0.001983 -0.000064 -0.000010 -0.000003 -0.000090
7 H 0.005040 0.002744 -0.002480 0.000060 0.000491 -0.000125
8 H 0.001789 0.000303 0.000241 0.000000 -0.000023 -0.000025
9 C -0.000946 0.002327 0.399152 0.209735 0.379550 -0.047150
10 H 0.000435 0.000010 0.000007 -0.000000 -0.000000 0.000003
11 H -0.004348 0.000020 -0.000001 -0.000000 -0.000000 -0.000005
12 H 0.004980 -0.000048 0.000038 0.000005 0.000004 0.000005
13 H 0.766952 -0.034985 -0.000015 0.000007 0.000036 0.000405
14 O -0.034985 8.497896 -0.000063 -0.000009 -0.000046 -0.000617
15 H -0.000015 -0.000063 0.523397 -0.030449 -0.032665 0.003357
16 O 0.000007 -0.000009 -0.030449 8.376371 -0.035948 -0.000889
17 H 0.000036 -0.000046 -0.032665 -0.035948 0.598698 0.000085
18 H 0.000405 -0.000617 0.003357 -0.000889 0.000085 0.520394
19 H 0.000001 -0.000002 0.004725 0.254485 -0.003896 0.003742
20 H -0.000724 -0.016096 0.000313 -0.000028 0.001084 0.000181
21 H -0.019520 0.262898 0.000008 -0.000001 -0.000010 -0.000076
19 20 21
1 C -0.000037 0.008097 -0.011695
2 C 0.000009 -0.041196 0.001425
3 C 0.000035 0.397773 -0.036353
4 C -0.003349 -0.035773 -0.000520
5 O 0.000101 0.002285 0.005106
6 C 0.000000 -0.000039 0.002533
7 H -0.000004 -0.000879 -0.000496
8 H 0.000000 -0.002008 -0.000309
9 C -0.025397 0.001238 0.000193
10 H 0.000000 -0.000004 -0.000034
11 H -0.000000 0.000003 0.000107
12 H -0.000000 -0.000007 -0.000103
13 H 0.000001 -0.000724 -0.019520
14 O -0.000002 -0.016096 0.262898
15 H 0.004725 0.000313 0.000008
16 O 0.254485 -0.000028 -0.000001
17 H -0.003896 0.001084 -0.000010
18 H 0.003742 0.000181 -0.000076
19 H 0.335813 0.000003 -0.000000
20 H 0.000003 0.481924 0.002195
21 H -0.000000 0.002195 0.302354
Mulliken charges:
1
1 C 0.164012
2 C -0.367155
3 C 0.112463
4 C 0.127599
5 O -0.657988
6 C -0.472000
7 H 0.184614
8 H 0.197153
9 C 0.023590
10 H 0.162444
11 H 0.180111
12 H 0.176047
13 H 0.079049
14 O -0.796000
15 H 0.174711
16 O -0.734225
17 H 0.138953
18 H 0.178898
19 H 0.433770
20 H 0.201659
21 H 0.492297
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.243061
2 C 0.014611
3 C 0.314122
4 C 0.306497
5 O -0.657988
6 C 0.046603
9 C 0.337254
14 O -0.303703
16 O -0.300455
DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Entering OneElI...
OneElI was handed 2147416222 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.22D+01
NSMCal= 1830 NSMKep= 1753
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1.
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17.
PRISM was handed 2147264126 working-precision words and 1753 shell-pairs
IPart= 0 NShTot= 1753 NBatch= 42 AvBLen= 41.7
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 18.
Electronic moments (au):
-72.00000000 -0.23146287 -0.26239736 0.60601658
-698.26435920 -395.18247098 -169.09468238 -8.04146852
-1.30344086 -0.26835204 -1061.47730495 -10.83409517
-103.50259734 658.96546867 -581.36250136 -10.34531433
61.50790070 38.24378941 83.69053060 93.30849244
-14852.63684520 -5505.63884617 -1143.11338144 -445.96408757
153.12498519 785.18937451 -277.41460063 101.17581094
43.75217612 -3767.63260018 -1258.78142304 -748.64860618
-53.07026848 -248.37078570 -38.81395650
Electronic spatial extent (au): <R**2>= 1262.5415
DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Nuclear moments (au):
72.00000000 -0.00000000 -0.00000000 -0.00000000
658.88713126 347.98528670 129.72934344 -0.00000000
0.00000000 -0.00000000 1065.20894126 26.39051852
95.09255035 -647.41832765 564.35360044 -13.62570583
-54.87715941 -41.01225782 -74.69711032 -88.68677980
12609.30133925 4078.22176416 583.04815951 350.51958449
-268.88335077 -833.06539426 236.67690074 -103.63565952
-35.62198663 3077.62961368 850.79703550 435.45998382
56.13929569 242.60691622 55.87891939
Total moments (au):
-0.00000000 -0.23146287 -0.26239736 0.60601658
-39.37722794 -47.19718428 -39.36533894 -8.04146852
-1.30344086 -0.26835204 3.73163631 15.55642336
-8.41004699 11.54714102 -17.00890091 -23.97102016
6.63074128 -2.76846841 8.99342028 4.62171265
-2243.33550595 -1427.41708201 -560.06522193 -95.44450308
-115.75836557 -47.87601975 -40.73769989 -2.45984857
8.13018948 -690.00298650 -407.98438754 -313.18862236
3.06902721 -5.76386948 17.06496289
Traceless Quadrup. (au):
2.60268911 -5.21726722 2.61457811 -8.04146852
-1.30344086 -0.26835204
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.5883 Y= -0.6669 Z= 1.5403 Tot= 1.7786
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -52.9637 YY= -63.4818 ZZ= -52.9477
XY= -10.8161 XZ= -1.7532 YZ= -0.3609
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.5007 YY= -7.0174 ZZ= 3.5167
XY= -10.8161 XZ= -1.7532 YZ= -0.3609
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 2.6560 YYY= 11.0725 ZZZ= -5.9859 XYY= 8.2188
XXY= -12.1063 XXZ= -17.0616 XZZ= 4.7195 YZZ= -1.9705
YYZ= 6.4012 XYZ= 3.2896
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -844.9477 YYYY= -537.6337 ZZZZ= -210.9474 XXXY= -35.9490
XXXZ= -43.6002 YYYX= -18.0324 YYYZ= -15.3438 ZZZX= -0.9265
ZZZY= 3.0622 XXYY= -259.8882 XXZZ= -153.6665 YYZZ= -117.9619
XXYZ= 1.1559 YYXZ= -2.1709 ZZXY= 6.4275
N-N= 5.097361684760D+02 E-N=-2.096349149514D+03 KE= 4.574027297046D+02
Entering OneElI...
OneElI was handed 2147428237 working-precision words.
Calculate electrostatic properties
NBasis = 159 MinDer = 0 MaxDer = 0
NGrid = 21 NMatD = 1
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.22D+01
NSMCal= 1830 NSMKep= 1691
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 29.
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
PRISM was handed 178890039 working-precision words and 1691 shell-pairs
IPart= 0 NShTot= 3402 NBatch= 162 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 8 NShTot= 2835 NBatch= 135 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 6 NShTot= 2961 NBatch= 141 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 10 NShTot= 2625 NBatch= 125 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 7 NShTot= 2877 NBatch= 137 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 2 NShTot= 3171 NBatch= 151 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 11 NShTot= 2562 NBatch= 122 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 4 NShTot= 3024 NBatch= 144 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 9 NShTot= 2688 NBatch= 128 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 5 NShTot= 2961 NBatch= 141 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 3 NShTot= 3129 NBatch= 149 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 1 NShTot= 3276 NBatch= 156 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 349.
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.241688 0.196792 0.044896
2 Atom 0.004747 0.028262 -0.033010
3 Atom -0.077227 0.131857 -0.054630
4 Atom 0.079405 -0.150440 0.071035
5 Atom -1.143890 0.061026 1.082864
6 Atom 0.006224 -0.031227 0.025004
7 Atom -0.032016 0.049119 -0.017103
8 Atom -0.160386 0.120290 0.040096
9 Atom -0.031209 0.030389 0.000820
10 Atom -0.188710 0.133631 0.055079
11 Atom 0.139216 0.055671 -0.194887
12 Atom -0.010572 0.001243 0.009329
13 Atom 0.037712 -0.088634 0.050922
14 Atom -0.013558 0.085459 -0.071900
15 Atom 0.071472 0.007575 -0.079047
16 Atom 0.355532 0.024427 -0.379959
17 Atom 0.038298 -0.110832 0.072534
18 Atom 0.053848 0.017369 -0.071217
19 Atom 0.100247 -0.004551 -0.095696
20 Atom 0.089478 -0.080981 -0.008497
21 Atom 0.092620 -0.152388 0.059768
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom -0.066645 0.221537 0.000579
2 Atom 0.006254 -0.000082 0.008920
3 Atom -0.150199 -0.232509 -0.135316
4 Atom 0.196515 -0.095876 0.176103
5 Atom 1.127098 0.767595 0.809899
6 Atom 0.025270 0.015059 -0.016339
7 Atom -0.133926 -0.167118 -0.133932
8 Atom -0.089983 0.176581 0.053922
9 Atom -0.186558 0.144958 0.152034
10 Atom -0.043954 0.180222 0.024222
11 Atom 0.031595 -0.058451 0.169523
12 Atom -0.144815 -0.149808 -0.139206
13 Atom -0.118092 -0.136300 -0.189552
14 Atom 0.061445 -1.900506 0.321319
15 Atom 0.086144 0.127872 -0.175897
16 Atom -0.397161 1.851046 -0.302166
17 Atom 0.154509 -0.078377 0.136086
18 Atom 0.103562 0.130021 -0.157486
19 Atom 0.113963 0.186965 -0.226494
20 Atom 0.110244 -0.101531 0.189215
21 Atom 0.112869 -0.086075 0.082102
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole Coupling Constant in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Jun 19 16:25:47 2024, MaxMem= 2147483648 cpu: 1.7 elap: 0.2
FitSet: NAtFit= 21 NAtPot= 21 NAtFrz= 0 MDM= 25 TotChg= 0.00000
Merz-Kollman atomic radii used.
Atom Element Radius
1 6 1.50
2 6 1.50
3 6 1.50
4 6 1.50
5 8 1.40
6 6 1.50
7 1 1.20
8 1 1.20
9 6 1.50
10 1 1.20
11 1 1.20
12 1 1.20
13 1 1.20
14 8 1.40
15 1 1.20
16 8 1.40
17 1 1.20
18 1 1.20
19 1 1.20
20 1 1.20
21 1 1.20
Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -1.223901 0.554600 -0.175814
Atomic Center 2 is at -0.964097 -0.220035 1.126476
Atomic Center 3 is at -0.299330 -1.354121 0.394231
Atomic Center 4 is at 0.803886 -0.556575 -0.353047
Atomic Center 5 is at 0.092323 0.606714 -0.870682
Atomic Center 6 is at -1.868270 1.929849 0.039315
Atomic Center 7 is at -0.285117 0.306096 1.800310
Atomic Center 8 is at -1.880263 -0.492548 1.666037
Atomic Center 9 is at 1.931664 -0.024510 0.593419
Atomic Center 10 is at -2.831306 1.801928 0.551413
Atomic Center 11 is at -2.028407 2.413556 -0.933246
Atomic Center 12 is at -1.205698 2.552469 0.655968
Atomic Center 13 is at -1.893315 -0.077947 -0.778733
Atomic Center 14 is at -1.302635 -1.881299 -0.587612
Atomic Center 15 is at 1.511087 0.598374 1.390141
Atomic Center 16 is at 2.831468 0.767975 -0.176133
Atomic Center 17 is at 2.467850 -0.875238 1.041313
Atomic Center 18 is at 1.298572 -1.163621 -1.128344
Atomic Center 19 is at 3.243140 0.216236 -0.892518
Atomic Center 20 is at 0.098894 -2.121653 1.058306
Atomic Center 21 is at -1.744406 -1.080022 -1.102710
ESP Fit Center 22 is at -1.223901 1.358236 -2.115961
ESP Fit Center 23 is at -1.625719 1.250569 -2.115961
ESP Fit Center 24 is at -1.919870 0.956418 -2.115961
ESP Fit Center 25 is at -1.428746 0.909402 -2.235463
ESP Fit Center 26 is at -1.168942 -0.574837 3.186125
ESP Fit Center 27 is at -0.759253 -0.574837 3.186125
ESP Fit Center 28 is at -0.964097 -1.023670 3.066623
ESP Fit Center 29 is at -0.562280 -0.916004 3.066623
ESP Fit Center 30 is at -1.667190 0.711010 2.872562
ESP Fit Center 31 is at -0.856448 -1.381756 2.872562
ESP Fit Center 32 is at -0.444056 -1.264420 2.872562
ESP Fit Center 33 is at -0.101898 -1.006034 2.872562
ESP Fit Center 34 is at -1.580957 1.130699 2.611400
ESP Fit Center 35 is at -1.936516 0.902196 2.611400
ESP Fit Center 36 is at -1.175424 -1.689845 2.611400
ESP Fit Center 37 is at -0.752771 -1.689845 2.611400
ESP Fit Center 38 is at -0.347238 -1.570770 2.611400
ESP Fit Center 39 is at 0.008321 -1.342266 2.611400
ESP Fit Center 40 is at -1.583268 1.412584 2.293174
ESP Fit Center 41 is at -1.955987 1.216966 2.293174
ESP Fit Center 42 is at -1.174565 -1.953390 2.293174
ESP Fit Center 43 is at -1.548528 -2.156932 1.879155
ESP Fit Center 44 is at -1.606294 -2.511990 1.560929
ESP Fit Center 45 is at -1.961759 -2.354371 1.197866
ESP Fit Center 46 is at -1.707868 -2.688359 1.197866
ESP Fit Center 47 is at -1.388115 -2.959959 1.197866
ESP Fit Center 48 is at 0.219714 -3.223550 -0.409404
ESP Fit Center 49 is at 0.609451 -3.068264 -0.409404
ESP Fit Center 50 is at 0.956695 -2.832827 -0.409404
ESP Fit Center 51 is at 0.319841 -2.986740 -0.772466
ESP Fit Center 52 is at 0.692560 -2.791122 -0.772466
ESP Fit Center 53 is at 1.712667 -2.270718 0.450588
ESP Fit Center 54 is at 1.519213 -2.488015 0.056643
ESP Fit Center 55 is at 1.893366 -2.304484 0.056643
ESP Fit Center 56 is at 1.666086 0.229424 -2.099133
ESP Fit Center 57 is at -0.188060 -1.170762 -2.099133
ESP Fit Center 58 is at 0.697402 1.931651 0.440814
ESP Fit Center 59 is at 1.001841 2.039884 0.109318
ESP Fit Center 60 is at 0.616852 2.221046 0.109318
ESP Fit Center 61 is at 1.254553 2.064103 -0.265009
ESP Fit Center 62 is at 0.901113 2.286183 -0.265009
ESP Fit Center 63 is at 0.507118 2.424048 -0.265009
ESP Fit Center 64 is at 1.354249 2.092368 -0.665806
ESP Fit Center 65 is at 1.005375 2.328911 -0.665806
ESP Fit Center 66 is at 0.613806 2.484926 -0.665806
ESP Fit Center 67 is at 0.197854 2.553118 -0.665806
ESP Fit Center 68 is at 1.354249 2.092368 -1.075558
ESP Fit Center 69 is at 1.005375 2.328911 -1.075558
ESP Fit Center 70 is at 0.613806 2.484926 -1.075558
ESP Fit Center 71 is at 0.197854 2.553118 -1.075558
ESP Fit Center 72 is at 1.549713 1.768943 -1.476355
ESP Fit Center 73 is at 1.254553 2.064103 -1.476355
ESP Fit Center 74 is at 0.901113 2.286183 -1.476355
ESP Fit Center 75 is at 0.507118 2.424048 -1.476355
ESP Fit Center 76 is at 0.092323 2.470784 -1.476355
ESP Fit Center 77 is at -0.322471 2.424048 -1.476355
ESP Fit Center 78 is at 1.789733 0.606714 -1.850682
ESP Fit Center 79 is at 1.736406 1.028842 -1.850682
ESP Fit Center 80 is at 1.579775 1.424447 -1.850682
ESP Fit Center 81 is at 1.329682 1.768670 -1.850682
ESP Fit Center 82 is at 1.001841 2.039884 -1.850682
ESP Fit Center 83 is at 0.616852 2.221046 -1.850682
ESP Fit Center 84 is at 0.198905 2.300774 -1.850682
ESP Fit Center 85 is at -0.225739 2.274058 -1.850682
ESP Fit Center 86 is at -0.630399 2.142576 -1.850682
ESP Fit Center 87 is at 1.548887 0.606714 -2.182178
ESP Fit Center 88 is at 1.489886 1.017075 -2.182178
ESP Fit Center 89 is at 1.317663 1.394191 -2.182178
ESP Fit Center 90 is at 1.046170 1.707511 -2.182178
ESP Fit Center 91 is at 0.697402 1.931651 -2.182178
ESP Fit Center 92 is at 0.299614 2.048452 -2.182178
ESP Fit Center 93 is at -0.114967 2.048452 -2.182178
ESP Fit Center 94 is at -0.512755 1.931651 -2.182178
ESP Fit Center 95 is at -0.861523 1.707511 -2.182178
ESP Fit Center 96 is at -1.133016 1.394191 -2.182178
ESP Fit Center 97 is at 1.244383 0.606714 -2.456355
ESP Fit Center 98 is at 1.166587 1.022885 -2.456355
ESP Fit Center 99 is at 0.943705 1.382851 -2.456355
ESP Fit Center 100 is at 0.605840 1.637995 -2.456355
ESP Fit Center 101 is at 0.198622 1.753858 -2.456355
ESP Fit Center 102 is at -0.222953 1.714794 -2.456355
ESP Fit Center 103 is at -0.601947 1.526077 -2.456355
ESP Fit Center 104 is at -0.887177 1.213194 -2.456355
ESP Fit Center 105 is at -1.040120 0.818404 -2.456355
ESP Fit Center 106 is at -1.040120 0.395023 -2.456355
ESP Fit Center 107 is at -0.887177 0.000233 -2.456355
ESP Fit Center 108 is at -0.601947 -0.312649 -2.456355
ESP Fit Center 109 is at -0.222953 -0.501366 -2.456355
ESP Fit Center 110 is at 0.198622 -0.540431 -2.456355
ESP Fit Center 111 is at 0.943705 -0.169424 -2.456355
ESP Fit Center 112 is at 1.166587 0.190542 -2.456355
ESP Fit Center 113 is at 0.889527 0.606714 -2.661231
ESP Fit Center 114 is at 0.782722 1.005315 -2.661231
ESP Fit Center 115 is at 0.490925 1.297112 -2.661231
ESP Fit Center 116 is at 0.092323 1.403917 -2.661231
ESP Fit Center 117 is at -0.306278 1.297112 -2.661231
ESP Fit Center 118 is at -0.598075 1.005315 -2.661231
ESP Fit Center 119 is at -0.704880 0.606714 -2.661231
ESP Fit Center 120 is at -0.598075 0.208112 -2.661231
ESP Fit Center 121 is at -0.306278 -0.083685 -2.661231
ESP Fit Center 122 is at 0.092323 -0.190490 -2.661231
ESP Fit Center 123 is at 0.490925 -0.083685 -2.661231
ESP Fit Center 124 is at 0.782722 0.208112 -2.661231
ESP Fit Center 125 is at 0.499830 0.606714 -2.787851
ESP Fit Center 126 is at 0.296077 0.959625 -2.787851
ESP Fit Center 127 is at -0.111430 0.959625 -2.787851
ESP Fit Center 128 is at -0.315183 0.606714 -2.787851
ESP Fit Center 129 is at -0.111430 0.253802 -2.787851
ESP Fit Center 130 is at 0.296077 0.253802 -2.787851
ESP Fit Center 131 is at 0.092323 0.606714 -2.830682
ESP Fit Center 132 is at -1.868270 1.929849 2.139315
ESP Fit Center 133 is at -2.073115 2.284651 2.098965
ESP Fit Center 134 is at -2.073115 1.575048 2.098965
ESP Fit Center 135 is at -1.663425 1.575048 2.098965
ESP Fit Center 136 is at -2.270087 2.625818 1.979462
ESP Fit Center 137 is at -2.485130 3.280584 1.524240
ESP Fit Center 138 is at -2.487440 3.562468 1.206013
ESP Fit Center 139 is at -2.860160 3.366850 1.206013
ESP Fit Center 140 is at -2.586392 3.732201 0.842951
ESP Fit Center 141 is at -2.957055 3.535688 0.842951
ESP Fit Center 142 is at -2.384526 3.923748 0.449005
ESP Fit Center 143 is at -2.775327 3.779012 0.449005
ESP Fit Center 144 is at -3.128993 3.558570 0.449005
ESP Fit Center 145 is at -1.868270 4.029849 0.039315
ESP Fit Center 146 is at -2.277959 3.989498 0.039315
ESP Fit Center 147 is at -2.671905 3.869996 0.039315
ESP Fit Center 148 is at -3.034967 3.675935 0.039315
ESP Fit Center 149 is at -3.353194 3.414774 0.039315
ESP Fit Center 150 is at -1.556382 3.965747 -0.370374
ESP Fit Center 151 is at -3.128993 3.558570 -0.370374
ESP Fit Center 152 is at -3.431045 3.271448 -0.370374
ESP Fit Center 153 is at -3.669117 2.929401 -0.370374
ESP Fit Center 154 is at -0.107440 2.744496 -0.764320
ESP Fit Center 155 is at -0.323732 3.103976 -0.764320
ESP Fit Center 156 is at -0.612245 3.408556 -0.764320
ESP Fit Center 157 is at -3.706856 2.549341 -0.764320
ESP Fit Center 158 is at -3.530699 0.929599 -0.764320
ESP Fit Center 159 is at -0.322187 2.741296 -1.127382
ESP Fit Center 160 is at -3.563618 1.511984 -1.127382
ESP Fit Center 161 is at -3.414352 1.118403 -1.127382
ESP Fit Center 162 is at -3.117468 1.127039 -1.445609
ESP Fit Center 163 is at -0.285117 0.306096 3.480310
ESP Fit Center 164 is at 0.149699 0.306096 3.423065
ESP Fit Center 165 is at -0.067709 0.682658 3.423065
ESP Fit Center 166 is at -0.502525 0.682658 3.423065
ESP Fit Center 167 is at -0.719933 0.306096 3.423065
ESP Fit Center 168 is at -0.502525 -0.070466 3.423065
ESP Fit Center 169 is at -0.067709 -0.070466 3.423065
ESP Fit Center 170 is at 0.554883 0.306096 3.255233
ESP Fit Center 171 is at 0.442345 0.726096 3.255233
ESP Fit Center 172 is at 0.134883 1.033557 3.255233
ESP Fit Center 173 is at -0.285117 1.146096 3.255233
ESP Fit Center 174 is at -0.705117 1.033557 3.255233
ESP Fit Center 175 is at -1.012578 0.726096 3.255233
ESP Fit Center 176 is at -1.125117 0.306096 3.255233
ESP Fit Center 177 is at -1.012578 -0.113904 3.255233
ESP Fit Center 178 is at -0.705117 -0.421365 3.255233
ESP Fit Center 179 is at -0.285117 -0.533904 3.255233
ESP Fit Center 180 is at 0.134883 -0.421365 3.255233
ESP Fit Center 181 is at 0.442345 -0.113904 3.255233
ESP Fit Center 182 is at 0.902823 0.306096 2.988249
ESP Fit Center 183 is at 0.822604 0.735229 2.988249
ESP Fit Center 184 is at 0.592781 1.106406 2.988249
ESP Fit Center 185 is at 0.244394 1.369496 2.988249
ESP Fit Center 186 is at -0.175507 1.488968 2.988249
ESP Fit Center 187 is at -0.610212 1.448687 2.988249
ESP Fit Center 188 is at -1.001010 1.254092 2.988249
ESP Fit Center 189 is at -1.295123 0.931466 2.988249
ESP Fit Center 190 is at -0.175507 -0.876776 2.988249
ESP Fit Center 191 is at 0.244394 -0.757304 2.988249
ESP Fit Center 192 is at 0.592781 -0.494214 2.988249
ESP Fit Center 193 is at 0.822604 -0.123037 2.988249
ESP Fit Center 194 is at 0.622013 1.443600 2.640310
ESP Fit Center 195 is at 0.246426 1.660445 2.640310
ESP Fit Center 196 is at -0.176390 1.756950 2.640310
ESP Fit Center 197 is at -0.608867 1.724541 2.640310
ESP Fit Center 198 is at -1.012578 1.566096 2.640310
ESP Fit Center 199 is at -1.351650 1.295695 2.640310
ESP Fit Center 200 is at 0.246426 -1.048253 2.640310
ESP Fit Center 201 is at 0.622013 -0.831408 2.640310
ESP Fit Center 202 is at 0.916997 -0.513491 2.640310
ESP Fit Center 203 is at 0.526261 1.711443 2.235126
ESP Fit Center 204 is at 0.134883 1.873557 2.235126
ESP Fit Center 205 is at -0.285117 1.928851 2.235126
ESP Fit Center 206 is at -0.705117 1.873557 2.235126
ESP Fit Center 207 is at -1.096494 1.711443 2.235126
ESP Fit Center 208 is at 0.862345 -0.841365 2.235126
ESP Fit Center 209 is at 0.234032 1.903871 1.800310
ESP Fit Center 210 is at 0.246426 1.660445 0.960310
ESP Fit Center 211 is at -1.880263 -0.492548 3.346037
ESP Fit Center 212 is at -1.445447 -0.492548 3.288792
ESP Fit Center 213 is at -1.662855 -0.115987 3.288792
ESP Fit Center 214 is at -2.097671 -0.115987 3.288792
ESP Fit Center 215 is at -2.315079 -0.492548 3.288792
ESP Fit Center 216 is at -2.097671 -0.869110 3.288792
ESP Fit Center 217 is at -1.662855 -0.869110 3.288792
ESP Fit Center 218 is at -1.460263 0.234913 3.120959
ESP Fit Center 219 is at -1.880263 0.347452 3.120959
ESP Fit Center 220 is at -2.300263 0.234913 3.120959
ESP Fit Center 221 is at -2.607724 -0.072548 3.120959
ESP Fit Center 222 is at -2.720263 -0.492548 3.120959
ESP Fit Center 223 is at -2.607724 -0.912548 3.120959
ESP Fit Center 224 is at -2.300263 -1.220010 3.120959
ESP Fit Center 225 is at -1.880263 -1.332548 3.120959
ESP Fit Center 226 is at -1.460263 -1.220010 3.120959
ESP Fit Center 227 is at -1.152801 -0.912548 3.120959
ESP Fit Center 228 is at -1.770653 0.690323 2.853976
ESP Fit Center 229 is at -2.205358 0.650042 2.853976
ESP Fit Center 230 is at -2.596156 0.455448 2.853976
ESP Fit Center 231 is at -2.890269 0.132821 2.853976
ESP Fit Center 232 is at -3.047975 -0.274265 2.853976
ESP Fit Center 233 is at -3.047975 -0.710832 2.853976
ESP Fit Center 234 is at -2.890269 -1.117918 2.853976
ESP Fit Center 235 is at -2.596156 -1.440545 2.853976
ESP Fit Center 236 is at -2.205358 -1.635139 2.853976
ESP Fit Center 237 is at -1.770653 -1.675420 2.853976
ESP Fit Center 238 is at -1.350752 -1.555948 2.853976
ESP Fit Center 239 is at -2.204013 0.925896 2.506037
ESP Fit Center 240 is at -2.607724 0.767452 2.506037
ESP Fit Center 241 is at -2.946796 0.497050 2.506037
ESP Fit Center 242 is at -3.191103 0.138719 2.506037
ESP Fit Center 243 is at -3.318935 -0.275703 2.506037
ESP Fit Center 244 is at -3.318935 -0.709393 2.506037
ESP Fit Center 245 is at -3.191103 -1.123816 2.506037
ESP Fit Center 246 is at -2.946796 -1.482147 2.506037
ESP Fit Center 247 is at -2.607724 -1.752548 2.506037
ESP Fit Center 248 is at -2.204013 -1.910993 2.506037
ESP Fit Center 249 is at -1.771536 -1.943403 2.506037
ESP Fit Center 250 is at -1.348720 -1.846898 2.506037
ESP Fit Center 251 is at -2.300263 1.074913 2.100853
ESP Fit Center 252 is at -2.691640 0.912799 2.100853
ESP Fit Center 253 is at -3.027724 0.654913 2.100853
ESP Fit Center 254 is at -3.285610 0.318829 2.100853
ESP Fit Center 255 is at -3.447724 -0.072548 2.100853
ESP Fit Center 256 is at -3.503018 -0.492548 2.100853
ESP Fit Center 257 is at -3.447724 -0.912548 2.100853
ESP Fit Center 258 is at -3.285610 -1.303926 2.100853
ESP Fit Center 259 is at -3.027724 -1.640010 2.100853
ESP Fit Center 260 is at -2.691640 -1.897896 2.100853
ESP Fit Center 261 is at -2.300263 -2.060010 2.100853
ESP Fit Center 262 is at -1.880263 -2.115304 2.100853
ESP Fit Center 263 is at -1.460263 -2.060010 2.100853
ESP Fit Center 264 is at -3.239411 0.494931 1.666037
ESP Fit Center 265 is at -3.442287 0.125901 1.666037
ESP Fit Center 266 is at -3.547015 -0.281989 1.666037
ESP Fit Center 267 is at -3.547015 -0.703108 1.666037
ESP Fit Center 268 is at -3.442287 -1.110998 1.666037
ESP Fit Center 269 is at -3.239411 -1.480028 1.666037
ESP Fit Center 270 is at -2.951135 -1.787011 1.666037
ESP Fit Center 271 is at -2.595572 -2.012658 1.666037
ESP Fit Center 272 is at -2.195063 -2.142791 1.666037
ESP Fit Center 273 is at -1.774775 -2.169233 1.666037
ESP Fit Center 274 is at -3.285610 0.318829 1.231221
ESP Fit Center 275 is at -3.447724 -0.072548 1.231221
ESP Fit Center 276 is at -3.503018 -0.492548 1.231221
ESP Fit Center 277 is at -3.447724 -0.912548 1.231221
ESP Fit Center 278 is at -3.285610 -1.303926 1.231221
ESP Fit Center 279 is at -3.027724 -1.640010 1.231221
ESP Fit Center 280 is at -2.691640 -1.897896 1.231221
ESP Fit Center 281 is at -2.300263 -2.060010 1.231221
ESP Fit Center 282 is at -3.191103 0.138719 0.826037
ESP Fit Center 283 is at -3.318935 -0.275703 0.826037
ESP Fit Center 284 is at -3.318935 -0.709393 0.826037
ESP Fit Center 285 is at -3.191103 -1.123816 0.826037
ESP Fit Center 286 is at -2.946796 -1.482147 0.826037
ESP Fit Center 287 is at -3.047975 -0.274265 0.478097
ESP Fit Center 288 is at -3.047975 -0.710832 0.478097
ESP Fit Center 289 is at -2.890269 -1.117918 0.478097
ESP Fit Center 290 is at 2.136509 -0.379311 2.653068
ESP Fit Center 291 is at 2.735299 -0.024510 2.533566
ESP Fit Center 292 is at 1.529846 -0.720478 2.533566
ESP Fit Center 293 is at 3.019577 0.396950 2.339505
ESP Fit Center 294 is at 1.228572 -0.955554 2.339505
ESP Fit Center 295 is at 3.356438 0.393842 2.078343
ESP Fit Center 296 is at 3.180862 0.778301 2.078343
ESP Fit Center 297 is at 3.627012 0.393356 1.760116
ESP Fit Center 298 is at 3.477746 0.786937 1.760116
ESP Fit Center 299 is at 3.238628 1.133360 1.760116
ESP Fit Center 300 is at 2.923554 -1.461510 -0.573279
ESP Fit Center 301 is at -2.831306 1.801928 2.231413
ESP Fit Center 302 is at -2.396490 1.801928 2.174168
ESP Fit Center 303 is at -2.613898 2.178490 2.174168
ESP Fit Center 304 is at -3.048714 2.178490 2.174168
ESP Fit Center 305 is at -3.266122 1.801928 2.174168
ESP Fit Center 306 is at -3.048714 1.425366 2.174168
ESP Fit Center 307 is at -2.613898 1.425366 2.174168
ESP Fit Center 308 is at -2.411306 2.529389 2.006335
ESP Fit Center 309 is at -2.831306 2.641928 2.006335
ESP Fit Center 310 is at -3.251306 2.529389 2.006335
ESP Fit Center 311 is at -3.558767 2.221928 2.006335
ESP Fit Center 312 is at -3.671306 1.801928 2.006335
ESP Fit Center 313 is at -3.558767 1.381928 2.006335
ESP Fit Center 314 is at -3.251306 1.074467 2.006335
ESP Fit Center 315 is at -2.831306 0.961928 2.006335
ESP Fit Center 316 is at -2.411306 1.074467 2.006335
ESP Fit Center 317 is at -2.721697 2.984800 1.739352
ESP Fit Center 318 is at -3.156401 2.944519 1.739352
ESP Fit Center 319 is at -3.547199 2.749924 1.739352
ESP Fit Center 320 is at -3.841312 2.427298 1.739352
ESP Fit Center 321 is at -3.999018 2.020211 1.739352
ESP Fit Center 322 is at -3.999018 1.583645 1.739352
ESP Fit Center 323 is at -3.841312 1.176559 1.739352
ESP Fit Center 324 is at -3.547199 0.853932 1.739352
ESP Fit Center 325 is at -3.156401 0.659337 1.739352
ESP Fit Center 326 is at -3.155057 3.220373 1.391413
ESP Fit Center 327 is at -3.558767 3.061928 1.391413
ESP Fit Center 328 is at -3.897840 2.791527 1.391413
ESP Fit Center 329 is at -4.142146 2.433195 1.391413
ESP Fit Center 330 is at -4.269978 2.018773 1.391413
ESP Fit Center 331 is at -4.269978 1.585083 1.391413
ESP Fit Center 332 is at -4.142146 1.170661 1.391413
ESP Fit Center 333 is at -3.897840 0.812329 1.391413
ESP Fit Center 334 is at -3.558767 0.541928 1.391413
ESP Fit Center 335 is at -3.251306 3.369389 0.986229
ESP Fit Center 336 is at -3.642684 3.207275 0.986229
ESP Fit Center 337 is at -3.978767 2.949389 0.986229
ESP Fit Center 338 is at -4.236653 2.613306 0.986229
ESP Fit Center 339 is at -4.398767 2.221928 0.986229
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ESP Fit Center 706 is at 2.322464 2.003721 1.824957
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ESP Fit Center 1989 is at 4.622861 1.964945 0.436872
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ESP Fit Center 1992 is at 3.655956 2.758464 0.436872
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ESP Fit Center 1994 is at 2.831468 2.922465 0.436872
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ESP Fit Center 2000 is at 4.622861 -0.428995 0.436872
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ESP Fit Center 2007 is at 4.445717 2.307158 0.030548
ESP Fit Center 2008 is at 4.125253 2.584842 0.030548
ESP Fit Center 2009 is at 3.758028 2.796859 0.030548
ESP Fit Center 2010 is at 3.357316 2.935547 0.030548
ESP Fit Center 2011 is at 2.937597 2.995893 0.030548
ESP Fit Center 2012 is at 2.514043 2.975717 0.030548
ESP Fit Center 2013 is at 2.101961 2.875747 0.030548
ESP Fit Center 2014 is at 1.716246 2.699597 0.030548
ESP Fit Center 2015 is at 1.370838 2.453633 0.030548
ESP Fit Center 2016 is at 5.021606 0.345861 0.030548
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ESP Fit Center 2019 is at 4.902141 1.596948 -0.382814
ESP Fit Center 2020 is at 4.707838 1.973845 -0.382814
ESP Fit Center 2021 is at 4.445717 2.307158 -0.382814
ESP Fit Center 2022 is at 4.125253 2.584842 -0.382814
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ESP Fit Center 5370 is at 2.115509 0.626661 -2.970978
ESP Fit Center 5371 is at 3.034762 -0.965533 -2.970978
ESP Fit Center 5372 is at 3.451518 -0.965533 -2.970978
ESP Fit Center 5373 is at 3.843140 -0.822994 -2.970978
ESP Fit Center 5374 is at 4.162393 -0.555109 -2.970978
ESP Fit Center 5375 is at 4.370771 -0.194188 -2.970978
ESP Fit Center 5376 is at 4.063988 0.216236 -3.147780
ESP Fit Center 5377 is at 3.954015 0.626661 -3.147780
ESP Fit Center 5378 is at 3.653564 0.927112 -3.147780
ESP Fit Center 5379 is at 3.243140 1.037085 -3.147780
ESP Fit Center 5380 is at 2.832716 0.927112 -3.147780
ESP Fit Center 5381 is at 2.532264 0.626661 -3.147780
ESP Fit Center 5382 is at 2.422292 0.216236 -3.147780
ESP Fit Center 5383 is at 2.532264 -0.194188 -3.147780
ESP Fit Center 5384 is at 2.832716 -0.494639 -3.147780
ESP Fit Center 5385 is at 3.243140 -0.604612 -3.147780
ESP Fit Center 5386 is at 3.653564 -0.494639 -3.147780
ESP Fit Center 5387 is at 3.954015 -0.194188 -3.147780
ESP Fit Center 5388 is at 3.659896 0.216236 -3.256056
ESP Fit Center 5389 is at 3.451518 0.577157 -3.256056
ESP Fit Center 5390 is at 3.034762 0.577157 -3.256056
ESP Fit Center 5391 is at 2.826384 0.216236 -3.256056
ESP Fit Center 5392 is at 3.034762 -0.144685 -3.256056
ESP Fit Center 5393 is at 3.451518 -0.144685 -3.256056
ESP Fit Center 5394 is at 3.243140 0.216236 -3.292518
ESP Fit Center 5395 is at 0.098894 -2.121653 3.458306
ESP Fit Center 5396 is at 0.515650 -2.121653 3.421844
ESP Fit Center 5397 is at 0.307272 -1.760732 3.421844
ESP Fit Center 5398 is at -0.317861 -2.121653 3.421844
ESP Fit Center 5399 is at -0.109484 -2.482574 3.421844
ESP Fit Center 5400 is at 0.307272 -2.482574 3.421844
ESP Fit Center 5401 is at 0.919743 -2.121653 3.313568
ESP Fit Center 5402 is at 0.809770 -1.711228 3.313568
ESP Fit Center 5403 is at -0.611981 -2.532077 3.313568
ESP Fit Center 5404 is at -0.311530 -2.832528 3.313568
ESP Fit Center 5405 is at 0.098894 -2.942501 3.313568
ESP Fit Center 5406 is at 0.509318 -2.832528 3.313568
ESP Fit Center 5407 is at 0.809770 -2.532077 3.313568
ESP Fit Center 5408 is at 1.298894 -2.121653 3.136767
ESP Fit Center 5409 is at 1.226525 -1.711228 3.136767
ESP Fit Center 5410 is at 1.018148 -1.350307 3.136767
ESP Fit Center 5411 is at -1.028737 -2.532077 3.136767
ESP Fit Center 5412 is at -0.820359 -2.892998 3.136767
ESP Fit Center 5413 is at -0.501106 -3.160883 3.136767
ESP Fit Center 5414 is at -0.109484 -3.303422 3.136767
ESP Fit Center 5415 is at 0.307272 -3.303422 3.136767
ESP Fit Center 5416 is at 0.698894 -3.160883 3.136767
ESP Fit Center 5417 is at 1.018148 -2.892998 3.136767
ESP Fit Center 5418 is at 1.226525 -2.532077 3.136767
ESP Fit Center 5419 is at -1.316079 -2.736262 2.896812
ESP Fit Center 5420 is at -1.097788 -3.095226 2.896812
ESP Fit Center 5421 is at -0.790745 -3.381984 2.896812
ESP Fit Center 5422 is at -0.417721 -3.575269 2.896812
ESP Fit Center 5423 is at -0.006383 -3.660746 2.896812
ESP Fit Center 5424 is at 0.412764 -3.632076 2.896812
ESP Fit Center 5425 is at 0.808632 -3.491384 2.896812
ESP Fit Center 5426 is at 1.151862 -3.249106 2.896812
ESP Fit Center 5427 is at 1.416999 -2.923210 2.896812
ESP Fit Center 5428 is at 1.584377 -2.537865 2.896812
ESP Fit Center 5429 is at -1.437156 -3.131928 2.600996
ESP Fit Center 5430 is at -1.162766 -3.458934 2.600996
ESP Fit Center 5431 is at -0.820359 -3.713846 2.600996
ESP Fit Center 5432 is at -0.428395 -3.882923 2.600996
ESP Fit Center 5433 is at -0.008005 -3.957049 2.600996
ESP Fit Center 5434 is at 0.418148 -3.932228 2.600996
ESP Fit Center 5435 is at 0.827089 -3.809799 2.600996
ESP Fit Center 5436 is at 1.196774 -3.596361 2.600996
ESP Fit Center 5437 is at 1.507272 -3.303422 2.600996
ESP Fit Center 5438 is at 1.741844 -2.946773 2.600996
ESP Fit Center 5439 is at -1.478155 -3.475505 2.258306
ESP Fit Center 5440 is at -1.173344 -3.765249 2.258306
ESP Fit Center 5441 is at -0.816448 -3.987704 2.258306
ESP Fit Center 5442 is at -0.422077 -4.133763 2.258306
ESP Fit Center 5443 is at -0.006378 -4.197446 2.258306
ESP Fit Center 5444 is at 0.413631 -4.176145 2.258306
ESP Fit Center 5445 is at 0.820755 -4.070734 2.258306
ESP Fit Center 5446 is at 1.198325 -3.885527 2.258306
ESP Fit Center 5447 is at 1.530885 -3.628106 2.258306
ESP Fit Center 5448 is at 1.804819 -3.309011 2.258306
ESP Fit Center 5449 is at 2.008912 -2.941306 2.258306
ESP Fit Center 5450 is at -1.377989 -3.826066 1.879154
ESP Fit Center 5451 is at -1.028737 -4.074767 1.879154
ESP Fit Center 5452 is at -0.638730 -4.252877 1.879154
ESP Fit Center 5453 is at -0.222063 -4.353960 1.879154
ESP Fit Center 5454 is at 0.206204 -4.374360 1.879154
ESP Fit Center 5455 is at 0.630592 -4.313343 1.879154
ESP Fit Center 5456 is at 1.035764 -4.173111 1.879154
ESP Fit Center 5457 is at 1.407075 -3.958735 1.879154
ESP Fit Center 5458 is at 1.731104 -3.677962 1.879154
ESP Fit Center 5459 is at 1.996142 -3.340939 1.879154
ESP Fit Center 5460 is at -1.203172 -4.094199 1.475061
ESP Fit Center 5461 is at -0.830036 -4.294992 1.475061
ESP Fit Center 5462 is at -0.427043 -4.425932 1.475061
ESP Fit Center 5463 is at -0.007146 -4.482811 1.475061
ESP Fit Center 5464 is at 0.416160 -4.463801 1.475061
ESP Fit Center 5465 is at 0.829268 -4.369511 1.475061
ESP Fit Center 5466 is at 1.218901 -4.202974 1.475061
ESP Fit Center 5467 is at 1.572536 -3.969541 1.475061
ESP Fit Center 5468 is at 1.878808 -3.676716 1.475061
ESP Fit Center 5469 is at 2.127871 -3.333910 1.475061
ESP Fit Center 5470 is at -1.101106 -4.200114 1.058306
ESP Fit Center 5471 is at -0.721954 -4.376915 1.058306
ESP Fit Center 5472 is at -0.317861 -4.485191 1.058306
ESP Fit Center 5473 is at 0.098894 -4.521653 1.058306
ESP Fit Center 5474 is at 0.515650 -4.485191 1.058306
ESP Fit Center 5475 is at 0.919743 -4.376915 1.058306
ESP Fit Center 5476 is at 1.298894 -4.200114 1.058306
ESP Fit Center 5477 is at 1.641584 -3.960159 1.058306
ESP Fit Center 5478 is at 1.937401 -3.664343 1.058306
ESP Fit Center 5479 is at 2.177355 -3.321653 1.058306
ESP Fit Center 5480 is at -0.427043 -4.425932 0.641550
ESP Fit Center 5481 is at -0.007146 -4.482811 0.641550
ESP Fit Center 5482 is at 0.416160 -4.463801 0.641550
ESP Fit Center 5483 is at 0.829268 -4.369511 0.641550
ESP Fit Center 5484 is at 1.218901 -4.202974 0.641550
ESP Fit Center 5485 is at 1.572536 -3.969541 0.641550
ESP Fit Center 5486 is at 1.878808 -3.676716 0.641550
ESP Fit Center 5487 is at 2.127871 -3.333910 0.641550
ESP Fit Center 5488 is at -0.222063 -4.353960 0.237457
ESP Fit Center 5489 is at 0.206204 -4.374360 0.237457
ESP Fit Center 5490 is at 0.630592 -4.313343 0.237457
ESP Fit Center 5491 is at 1.035764 -4.173111 0.237457
ESP Fit Center 5492 is at 1.407075 -3.958735 0.237457
ESP Fit Center 5493 is at 1.731104 -3.677962 0.237457
ESP Fit Center 5494 is at 1.996142 -3.340939 0.237457
ESP Fit Center 5495 is at -4.098430 -1.291888 -0.685955
ESP Fit Center 5496 is at -4.144406 -1.080022 -1.102710
ESP Fit Center 5497 is at -4.107945 -1.496778 -1.102710
ESP Fit Center 5498 is at -4.098430 -0.868156 -1.519466
ESP Fit Center 5499 is at -4.098430 -1.291888 -1.519466
ESP Fit Center 5500 is at -4.022769 -1.708811 -1.519466
ESP Fit Center 5501 is at -3.989456 -0.865646 -1.923559
ESP Fit Center 5502 is at -3.989456 -1.294399 -1.923559
ESP Fit Center 5503 is at -3.908314 -1.715403 -1.923559
ESP Fit Center 5504 is at -3.727547 -0.457808 -2.302710
ESP Fit Center 5505 is at -3.812203 -0.869748 -2.302710
ESP Fit Center 5506 is at -3.812203 -1.290297 -2.302710
ESP Fit Center 5507 is at -3.727547 -1.702237 -2.302710
ESP Fit Center 5508 is at -3.561701 -2.088704 -2.302710
ESP Fit Center 5509 is at -3.472037 -0.451216 -2.645401
ESP Fit Center 5510 is at -3.570481 -0.866585 -2.645401
ESP Fit Center 5511 is at -3.570481 -1.293460 -2.645401
ESP Fit Center 5512 is at -3.472037 -1.708829 -2.645401
ESP Fit Center 5513 is at -3.280456 -2.090298 -2.645401
ESP Fit Center 5514 is at -2.941088 -0.106449 -2.941217
ESP Fit Center 5515 is at -3.159379 -0.465413 -2.941217
ESP Fit Center 5516 is at -3.272728 -0.869959 -2.941217
ESP Fit Center 5517 is at -3.272728 -1.290085 -2.941217
ESP Fit Center 5518 is at -3.159379 -1.694632 -2.941217
ESP Fit Center 5519 is at -2.941088 -2.053596 -2.941217
ESP Fit Center 5520 is at -0.544406 -1.080022 -3.181171
ESP Fit Center 5521 is at -1.536028 0.101747 -3.181171
ESP Fit Center 5522 is at -1.952784 0.101747 -3.181171
ESP Fit Center 5523 is at -2.344406 -0.040792 -3.181171
ESP Fit Center 5524 is at -2.663659 -0.308677 -3.181171
ESP Fit Center 5525 is at -2.872037 -0.669598 -3.181171
ESP Fit Center 5526 is at -2.944406 -1.080022 -3.181171
ESP Fit Center 5527 is at -2.872037 -1.490447 -3.181171
ESP Fit Center 5528 is at -2.663659 -1.851367 -3.181171
ESP Fit Center 5529 is at -2.344406 -2.119253 -3.181171
ESP Fit Center 5530 is at -0.923558 -1.080022 -3.357973
ESP Fit Center 5531 is at -1.033530 -0.669598 -3.357973
ESP Fit Center 5532 is at -1.333982 -0.369147 -3.357973
ESP Fit Center 5533 is at -1.744406 -0.259174 -3.357973
ESP Fit Center 5534 is at -2.154830 -0.369147 -3.357973
ESP Fit Center 5535 is at -2.455281 -0.669598 -3.357973
ESP Fit Center 5536 is at -2.565254 -1.080022 -3.357973
ESP Fit Center 5537 is at -2.455281 -1.490447 -3.357973
ESP Fit Center 5538 is at -2.154830 -1.790898 -3.357973
ESP Fit Center 5539 is at -1.744406 -1.900871 -3.357973
ESP Fit Center 5540 is at -1.033530 -1.490447 -3.357973
ESP Fit Center 5541 is at -1.327650 -1.080022 -3.466249
ESP Fit Center 5542 is at -1.536028 -0.719101 -3.466249
ESP Fit Center 5543 is at -1.952784 -0.719101 -3.466249
ESP Fit Center 5544 is at -2.161162 -1.080022 -3.466249
ESP Fit Center 5545 is at -1.952784 -1.440943 -3.466249
ESP Fit Center 5546 is at -1.536028 -1.440943 -3.466249
ESP Fit Center 5547 is at -1.744406 -1.080022 -3.502710
Entering OneElI...
OneElI was handed 2147385156 working-precision words.
Calculate electrostatic properties
NBasis = 159 MinDer = 0 MaxDer = 0
NGrid = 5547 NMatD = 1
Requested accuracy = 0.1000D-05
PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 11.48
Shift= 5.350393 4.009342 2.132261
Box 1 Number 0 centers from 1 to 60:
ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.09D+01
NSMCal= 1830 NSMKep= 1343
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512.
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
PRISM was handed 178824797 working-precision words and 1343 shell-pairs
IPart= 10 NShTot= 554700 NBatch= 481 AvBLen= 1153.2
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 11 NShTot= 532512 NBatch= 461 AvBLen= 1155.1
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 9 NShTot= 565794 NBatch= 493 AvBLen= 1147.7
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 8 NShTot= 582435 NBatch= 534 AvBLen= 1090.7
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 6 NShTot= 599076 NBatch= 552 AvBLen= 1085.3
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 4 NShTot= 643452 NBatch= 606 AvBLen= 1061.8
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 5 NShTot= 615717 NBatch= 569 AvBLen= 1082.1
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 2 NShTot= 682281 NBatch= 661 AvBLen= 1032.2
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 3 NShTot= 660093 NBatch= 631 AvBLen= 1046.1
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 1 NShTot= 710016 NBatch= 688 AvBLen= 1032.0
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 7 NShTot= 587982 NBatch= 543 AvBLen= 1082.8
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 0 NShTot= 715563 NBatch= 693 AvBLen= 1032.6
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 6145.
5526 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
Charges from ESP fit, RMS= 0.00168 RRMS= 0.08710:
ESP charges:
1
1 C 0.607528
2 C -0.344449
3 C 0.224324
4 C 0.052257
5 O -0.513954
6 C -0.495835
7 H 0.068749
8 H 0.118937
9 C 0.283373
10 H 0.106577
11 H 0.119820
12 H 0.150428
13 H -0.071168
14 O -0.714498
15 H 0.089804
16 O -0.687985
17 H -0.053608
18 H 0.083847
19 H 0.434762
20 H 0.091662
21 H 0.449428
Sum of ESP charges = 0.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 C 0.536360
2 C -0.156763
3 C 0.315986
4 C 0.136104
5 O -0.513954
6 C -0.119010
9 C 0.319569
14 O -0.265070
16 O -0.253222
Charge= 0.00000 Dipole= -0.5519 -0.6220 1.5519 Tot= 1.7607
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -14.651189
2 Atom -14.719857
3 Atom -14.654718
4 Atom -14.662481
5 Atom -22.304165
6 Atom -14.724708
7 Atom -1.094369
8 Atom -1.098627
9 Atom -14.666040
10 Atom -1.104775
11 Atom -1.115237
12 Atom -1.113471
13 Atom -1.086118
14 Atom -22.315365
15 Atom -1.106003
16 Atom -22.309309
17 Atom -1.112200
18 Atom -1.104606
19 Atom -0.991036
20 Atom -1.093578
21 Atom -0.952107
22 Fit -0.011075
23 Fit 0.003117
24 Fit 0.011825
25 Fit -0.002442
26 Fit 0.017841
27 Fit 0.019067
28 Fit 0.018003
29 Fit 0.019962
30 Fit 0.017401
31 Fit 0.018557
32 Fit 0.021340
33 Fit 0.024373
34 Fit 0.017282
35 Fit 0.017542
36 Fit 0.016950
37 Fit 0.020027
38 Fit 0.024379
39 Fit 0.027713
40 Fit 0.017269
41 Fit 0.017277
42 Fit 0.016033
43 Fit 0.008510
44 Fit -0.001702
45 Fit -0.016530
46 Fit -0.016186
47 Fit -0.011249
48 Fit -0.014774
49 Fit -0.001539
50 Fit 0.009544
51 Fit -0.018288
52 Fit -0.001789
53 Fit 0.032953
54 Fit 0.026685
55 Fit 0.030094
56 Fit -0.011732
57 Fit -0.014750
58 Fit -0.024493
59 Fit -0.043844
60 Fit -0.035985
61 Fit -0.061596
62 Fit -0.051941
63 Fit -0.042141
64 Fit -0.070877
65 Fit -0.060027
66 Fit -0.050530
67 Fit -0.040252
68 Fit -0.070450
69 Fit -0.061838
70 Fit -0.053547
71 Fit -0.044283
72 Fit -0.068947
73 Fit -0.064960
74 Fit -0.059540
75 Fit -0.052737
76 Fit -0.044240
77 Fit -0.033532
78 Fit -0.025241
79 Fit -0.044998
80 Fit -0.056430
81 Fit -0.059986
82 Fit -0.058822
83 Fit -0.054594
84 Fit -0.047852
85 Fit -0.038794
86 Fit -0.027351
87 Fit -0.029362
88 Fit -0.042486
89 Fit -0.051389
90 Fit -0.054959
91 Fit -0.054128
92 Fit -0.049878
93 Fit -0.042944
94 Fit -0.034067
95 Fit -0.024387
96 Fit -0.015489
97 Fit -0.034603
98 Fit -0.044085
99 Fit -0.050165
100 Fit -0.051380
101 Fit -0.048226
102 Fit -0.041887
103 Fit -0.033933
104 Fit -0.026059
105 Fit -0.019180
106 Fit -0.013585
107 Fit -0.011504
108 Fit -0.015642
109 Fit -0.021217
110 Fit -0.022152
111 Fit -0.020596
112 Fit -0.025668
113 Fit -0.038958
114 Fit -0.045509
115 Fit -0.048309
116 Fit -0.046118
117 Fit -0.040423
118 Fit -0.033808
119 Fit -0.028486
120 Fit -0.026270
121 Fit -0.027791
122 Fit -0.029557
123 Fit -0.030142
124 Fit -0.032814
125 Fit -0.041282
126 Fit -0.044887
127 Fit -0.041866
128 Fit -0.036615
129 Fit -0.035232
130 Fit -0.036853
131 Fit -0.040725
132 Fit 0.013278
133 Fit 0.010873
134 Fit 0.015574
135 Fit 0.016799
136 Fit 0.009141
137 Fit 0.006389
138 Fit 0.005084
139 Fit 0.006303
140 Fit 0.003894
141 Fit 0.005216
142 Fit 0.002309
143 Fit 0.003236
144 Fit 0.004720
145 Fit 0.000041
146 Fit 0.001026
147 Fit 0.002185
148 Fit 0.003343
149 Fit 0.004733
150 Fit -0.002078
151 Fit 0.003767
152 Fit 0.004624
153 Fit 0.006041
154 Fit -0.028341
155 Fit -0.018285
156 Fit -0.011745
157 Fit 0.006679
158 Fit 0.018816
159 Fit -0.025699
160 Fit 0.011991
161 Fit 0.016433
162 Fit 0.017545
163 Fit 0.021163
164 Fit 0.023462
165 Fit 0.022392
166 Fit 0.020329
167 Fit 0.019222
168 Fit 0.019967
169 Fit 0.022160
170 Fit 0.026162
171 Fit 0.025402
172 Fit 0.023451
173 Fit 0.021332
174 Fit 0.019537
175 Fit 0.018339
176 Fit 0.018014
177 Fit 0.018357
178 Fit 0.019254
179 Fit 0.021222
180 Fit 0.023600
181 Fit 0.025409
182 Fit 0.029947
183 Fit 0.029293
184 Fit 0.026686
185 Fit 0.023805
186 Fit 0.021538
187 Fit 0.019768
188 Fit 0.018393
189 Fit 0.017661
190 Fit 0.023150
191 Fit 0.025644
192 Fit 0.027551
193 Fit 0.028956
194 Fit 0.026834
195 Fit 0.023104
196 Fit 0.020990
197 Fit 0.019515
198 Fit 0.018266
199 Fit 0.017613
200 Fit 0.029387
201 Fit 0.031110
202 Fit 0.032337
203 Fit 0.024527
204 Fit 0.021318
205 Fit 0.020284
206 Fit 0.019591
207 Fit 0.018543
208 Fit 0.038970
209 Fit 0.019882
210 Fit 0.010136
211 Fit 0.017144
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5295 Fit 0.004454
5296 Fit 0.000527
5297 Fit 0.024081
5298 Fit 0.022307
5299 Fit 0.020489
5300 Fit 0.018517
5301 Fit 0.016323
5302 Fit 0.013860
5303 Fit 0.011085
5304 Fit 0.007961
5305 Fit 0.006970
5306 Fit 0.003356
5307 Fit -0.000677
5308 Fit 0.024327
5309 Fit 0.022851
5310 Fit 0.021340
5311 Fit 0.019662
5312 Fit 0.017747
5313 Fit 0.015552
5314 Fit 0.013042
5315 Fit 0.010190
5316 Fit 0.008944
5317 Fit 0.005535
5318 Fit 0.001721
5319 Fit -0.002513
5320 Fit 0.023114
5321 Fit 0.021901
5322 Fit 0.020508
5323 Fit 0.018855
5324 Fit 0.016898
5325 Fit 0.014607
5326 Fit 0.011962
5327 Fit 0.010380
5328 Fit 0.007189
5329 Fit 0.003609
5330 Fit -0.000361
5331 Fit -0.004718
5332 Fit 0.022670
5333 Fit 0.021814
5334 Fit 0.020740
5335 Fit 0.019372
5336 Fit 0.017669
5337 Fit 0.015612
5338 Fit 0.013185
5339 Fit 0.011283
5340 Fit 0.008104
5341 Fit 0.004502
5342 Fit 0.000498
5343 Fit -0.003870
5344 Fit 0.021205
5345 Fit 0.020604
5346 Fit 0.019609
5347 Fit 0.018188
5348 Fit 0.016329
5349 Fit 0.014026
5350 Fit 0.011652
5351 Fit 0.008502
5352 Fit 0.004898
5353 Fit 0.000908
5354 Fit -0.003364
5355 Fit -0.007758
5356 Fit 0.019107
5357 Fit 0.019371
5358 Fit 0.018981
5359 Fit 0.017991
5360 Fit 0.016425
5361 Fit 0.014304
5362 Fit 0.011480
5363 Fit 0.008231
5364 Fit 0.004474
5365 Fit 0.000408
5366 Fit -0.003669
5367 Fit -0.007325
5368 Fit -0.009966
5369 Fit -0.010807
5370 Fit -0.008940
5371 Fit 0.016083
5372 Fit 0.017095
5373 Fit 0.016990
5374 Fit 0.015952
5375 Fit 0.014087
5376 Fit 0.010745
5377 Fit 0.007145
5378 Fit 0.003045
5379 Fit -0.000757
5380 Fit -0.003127
5381 Fit -0.002768
5382 Fit 0.000927
5383 Fit 0.006511
5384 Fit 0.011318
5385 Fit 0.013963
5386 Fit 0.014505
5387 Fit 0.013322
5388 Fit 0.009411
5389 Fit 0.005349
5390 Fit 0.002627
5391 Fit 0.004643
5392 Fit 0.009348
5393 Fit 0.011339
5394 Fit 0.007412
5395 Fit 0.016167
5396 Fit 0.017079
5397 Fit 0.017953
5398 Fit 0.015160
5399 Fit 0.014483
5400 Fit 0.015474
5401 Fit 0.017897
5402 Fit 0.019236
5403 Fit 0.012894
5404 Fit 0.012755
5405 Fit 0.013534
5406 Fit 0.014854
5407 Fit 0.016382
5408 Fit 0.018663
5409 Fit 0.020079
5410 Fit 0.021514
5411 Fit 0.011408
5412 Fit 0.010711
5413 Fit 0.010870
5414 Fit 0.011670
5415 Fit 0.012863
5416 Fit 0.014257
5417 Fit 0.015731
5418 Fit 0.017214
5419 Fit 0.008962
5420 Fit 0.008316
5421 Fit 0.008518
5422 Fit 0.009325
5423 Fit 0.010508
5424 Fit 0.011895
5425 Fit 0.013379
5426 Fit 0.014902
5427 Fit 0.016441
5428 Fit 0.017980
5429 Fit 0.005421
5430 Fit 0.005475
5431 Fit 0.006243
5432 Fit 0.007456
5433 Fit 0.008916
5434 Fit 0.010493
5435 Fit 0.012114
5436 Fit 0.013751
5437 Fit 0.015404
5438 Fit 0.017095
5439 Fit 0.001613
5440 Fit 0.002445
5441 Fit 0.003780
5442 Fit 0.005389
5443 Fit 0.007123
5444 Fit 0.008893
5445 Fit 0.010658
5446 Fit 0.012410
5447 Fit 0.014168
5448 Fit 0.015972
5449 Fit 0.017893
5450 Fit -0.002089
5451 Fit -0.000244
5452 Fit 0.001831
5453 Fit 0.003972
5454 Fit 0.006094
5455 Fit 0.008160
5456 Fit 0.010169
5457 Fit 0.012148
5458 Fit 0.014145
5459 Fit 0.016240
5460 Fit -0.005472
5461 Fit -0.002689
5462 Fit 0.000033
5463 Fit 0.002629
5464 Fit 0.005084
5465 Fit 0.007414
5466 Fit 0.009656
5467 Fit 0.011864
5468 Fit 0.014117
5469 Fit 0.016529
5470 Fit -0.009829
5471 Fit -0.006037
5472 Fit -0.002583
5473 Fit 0.000559
5474 Fit 0.003440
5475 Fit 0.006123
5476 Fit 0.008681
5477 Fit 0.011199
5478 Fit 0.013779
5479 Fit 0.016563
5480 Fit -0.007785
5481 Fit -0.003575
5482 Fit 0.000129
5483 Fit 0.003471
5484 Fit 0.006585
5485 Fit 0.009602
5486 Fit 0.012666
5487 Fit 0.015944
5488 Fit -0.010334
5489 Fit -0.005131
5490 Fit -0.000673
5491 Fit 0.003311
5492 Fit 0.007053
5493 Fit 0.010769
5494 Fit 0.014689
5495 Fit 0.007535
5496 Fit 0.011104
5497 Fit 0.006214
5498 Fit 0.013687
5499 Fit 0.009650
5500 Fit 0.004713
5501 Fit 0.013894
5502 Fit 0.010155
5503 Fit 0.005525
5504 Fit 0.016191
5505 Fit 0.013706
5506 Fit 0.010301
5507 Fit 0.006033
5508 Fit 0.000957
5509 Fit 0.015372
5510 Fit 0.013168
5511 Fit 0.009924
5512 Fit 0.005742
5513 Fit 0.000737
5514 Fit 0.014460
5515 Fit 0.013974
5516 Fit 0.012141
5517 Fit 0.009123
5518 Fit 0.005092
5519 Fit 0.000269
5520 Fit -0.008121
5521 Fit 0.001854
5522 Fit 0.007079
5523 Fit 0.010549
5524 Fit 0.011979
5525 Fit 0.011512
5526 Fit 0.009393
5527 Fit 0.005920
5528 Fit 0.001488
5529 Fit -0.003353
5530 Fit -0.004528
5531 Fit -0.002903
5532 Fit 0.000281
5533 Fit 0.004751
5534 Fit 0.008193
5535 Fit 0.009153
5536 Fit 0.007523
5537 Fit 0.003909
5538 Fit -0.000592
5539 Fit -0.004466
5540 Fit -0.005848
5541 Fit -0.000960
5542 Fit 0.002081
5543 Fit 0.005498
5544 Fit 0.005157
5545 Fit 0.001343
5546 Fit -0.001545
5547 Fit 0.002311
-----------------------------------------------------------------
Leave Link 602 at Wed Jun 19 16:25:47 2024, MaxMem= 2147483648 cpu: 3.1 elap: 0.3
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 0.034965656 -0.002790509 -0.036422582
2 6 -0.015817571 0.012095527 -0.013245446
3 6 -0.025956157 0.000223806 -0.012959660
4 6 0.016692556 0.001710243 -0.000563444
5 8 -0.004457745 0.041795430 0.042334477
6 6 -0.005921662 -0.016831304 -0.003157771
7 1 -0.008787441 0.008948234 -0.001760047
8 1 -0.003466121 -0.009617833 -0.004848503
9 6 -0.023477731 -0.010596211 -0.008217022
10 1 -0.000979154 -0.009562253 -0.003156535
11 1 0.008277630 0.003256703 0.006390346
12 1 -0.008988548 0.005652621 -0.002255417
13 1 0.055171944 0.010824068 -0.045181760
14 8 0.016083900 -0.013531346 -0.016657400
15 1 -0.008346442 -0.016216704 -0.002937461
16 8 -0.024519120 -0.014298900 0.015664611
17 1 0.002121346 0.005167498 -0.006466330
18 1 0.003659447 0.013588228 -0.011862339
19 1 0.034325463 0.030488905 -0.002086660
20 1 -0.018571140 0.003847274 -0.004276411
21 1 -0.022009110 -0.044153475 0.111665352
-------------------------------------------------------------------
Cartesian Forces: Max 0.111665352 RMS 0.023441386
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.118734230 RMS 0.026494018
Search for a local minimum.
Step number 1 out of a maximum of 126
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 0.00318 0.00375 0.00550 0.00856
Eigenvalues --- 0.01364 0.02801 0.03710 0.04260 0.04446
Eigenvalues --- 0.04813 0.05219 0.05347 0.05454 0.05720
Eigenvalues --- 0.05779 0.05804 0.05843 0.05992 0.06763
Eigenvalues --- 0.07262 0.07607 0.08740 0.10894 0.11237
Eigenvalues --- 0.13651 0.15103 0.15318 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16850 0.19875
Eigenvalues --- 0.22035 0.24622 0.26375 0.27246 0.29068
Eigenvalues --- 0.29955 0.32184 0.32428 0.33467 0.33590
Eigenvalues --- 0.33595 0.33838 0.33882 0.33910 0.33948
Eigenvalues --- 0.34210 0.34613 0.34782 0.35512 0.39875
Eigenvalues --- 0.41754 0.48845
RFO step: Lambda=-2.18530490D-01 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.553
Iteration 1 RMS(Cart)= 0.12305096 RMS(Int)= 0.00565215
Iteration 2 RMS(Cart)= 0.00790058 RMS(Int)= 0.00068710
Iteration 3 RMS(Cart)= 0.00005486 RMS(Int)= 0.00068628
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068628
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90522 0.01464 0.00000 0.01308 0.01291 2.91812
R2 2.81436 -0.03739 0.00000 -0.03769 -0.03825 2.77612
R3 2.89862 -0.01093 0.00000 -0.01187 -0.01187 2.88675
R4 2.08019 -0.04954 0.00000 -0.04941 -0.04941 2.03078
R5 2.84355 0.06000 0.00000 0.06478 0.06472 2.90827
R6 2.06308 -0.01167 0.00000 -0.01143 -0.01143 2.05164
R7 2.07418 -0.01079 0.00000 -0.01069 -0.01069 2.06349
R8 2.93461 0.00002 0.00000 -0.00039 0.00031 2.93492
R9 2.83368 -0.03655 0.00000 -0.03724 -0.03724 2.79644
R10 2.06031 -0.00778 0.00000 -0.00760 -0.00760 2.05271
R11 2.75635 0.00680 0.00000 0.00687 0.00693 2.76328
R12 2.95836 -0.01486 0.00000 -0.01704 -0.01704 2.94131
R13 2.08239 -0.01290 0.00000 -0.01289 -0.01289 2.06950
R14 2.07530 -0.01009 0.00000 -0.01001 -0.01001 2.06529
R15 2.07482 -0.00977 0.00000 -0.00969 -0.00969 2.06514
R16 2.07605 -0.01032 0.00000 -0.01025 -0.01025 2.06580
R17 2.06978 -0.01611 0.00000 -0.01589 -0.01589 2.05388
R18 2.69237 -0.02033 0.00000 -0.01768 -0.01768 2.67469
R19 2.08028 -0.00798 0.00000 -0.00796 -0.00796 2.07232
R20 1.98424 -0.11873 0.00000 -0.10638 -0.10638 1.87787
R21 1.87749 -0.04587 0.00000 -0.03588 -0.03588 1.84161
A1 1.83745 -0.03951 0.00000 -0.04783 -0.04837 1.78909
A2 1.98662 0.03626 0.00000 0.04270 0.04278 2.02940
A3 1.85166 0.00975 0.00000 0.02135 0.02200 1.87367
A4 1.98814 0.00899 0.00000 0.01175 0.01262 2.00077
A5 1.87760 0.01163 0.00000 0.01264 0.01282 1.89042
A6 1.91405 -0.02747 0.00000 -0.04016 -0.04067 1.87338
A7 1.61301 0.06392 0.00000 0.10129 0.10079 1.71380
A8 1.96612 -0.03386 0.00000 -0.05937 -0.05774 1.90839
A9 1.98281 -0.00549 0.00000 0.00165 -0.00072 1.98209
A10 1.97013 -0.03139 0.00000 -0.05606 -0.05451 1.91563
A11 2.00517 -0.00366 0.00000 0.00641 0.00464 2.00981
A12 1.91278 0.01282 0.00000 0.01152 0.01078 1.92357
A13 1.73244 -0.05451 0.00000 -0.06279 -0.06227 1.67017
A14 1.86294 0.06846 0.00000 0.11621 0.11615 1.97909
A15 1.97745 0.01587 0.00000 0.01672 0.01763 1.99508
A16 1.91856 0.01378 0.00000 0.01793 0.01927 1.93783
A17 1.97705 0.02220 0.00000 0.02585 0.02535 2.00240
A18 1.97763 -0.05989 0.00000 -0.10043 -0.10114 1.87649
A19 1.80678 0.02181 0.00000 0.03367 0.03417 1.84095
A20 1.97730 0.01662 0.00000 0.01453 0.01503 1.99233
A21 1.95471 -0.01558 0.00000 -0.01634 -0.01686 1.93785
A22 1.87018 -0.03854 0.00000 -0.04941 -0.04980 1.82039
A23 1.99179 0.01625 0.00000 0.02203 0.02166 2.01345
A24 1.86418 -0.00051 0.00000 -0.00451 -0.00437 1.85981
A25 1.81075 0.04095 0.00000 0.05520 0.05441 1.86516
A26 1.90641 -0.00129 0.00000 -0.00199 -0.00199 1.90442
A27 1.90925 0.00652 0.00000 0.00958 0.00956 1.91881
A28 1.91080 0.00374 0.00000 0.00551 0.00550 1.91630
A29 1.91396 -0.00282 0.00000 -0.00422 -0.00422 1.90974
A30 1.91044 -0.00146 0.00000 -0.00225 -0.00224 1.90820
A31 1.91292 -0.00465 0.00000 -0.00659 -0.00662 1.90630
A32 1.93525 0.00377 0.00000 0.00681 0.00685 1.94210
A33 1.89385 0.01320 0.00000 0.01690 0.01689 1.91074
A34 1.91157 -0.00307 0.00000 -0.00286 -0.00287 1.90870
A35 1.89556 -0.01128 0.00000 -0.01727 -0.01733 1.87824
A36 1.90769 -0.00038 0.00000 -0.00185 -0.00188 1.90581
A37 1.91985 -0.00226 0.00000 -0.00176 -0.00180 1.91804
A38 1.91179 0.04280 0.00000 0.06253 0.06253 1.97432
A39 1.92012 -0.00540 0.00000 -0.00789 -0.00789 1.91223
D1 -0.89585 0.02758 0.00000 0.06464 0.06565 -0.83020
D2 1.12977 0.01517 0.00000 0.03652 0.03602 1.16579
D3 -2.96519 0.00000 0.00000 0.00420 0.00406 -2.96113
D4 -3.08531 0.02169 0.00000 0.05718 0.05858 -3.02673
D5 -1.05969 0.00928 0.00000 0.02906 0.02895 -1.03074
D6 1.12854 -0.00589 0.00000 -0.00325 -0.00301 1.12553
D7 1.09154 0.02757 0.00000 0.06708 0.06769 1.15923
D8 3.11716 0.01517 0.00000 0.03896 0.03806 -3.12797
D9 -0.97780 -0.00001 0.00000 0.00665 0.00609 -0.97170
D10 0.44057 -0.03882 0.00000 -0.07447 -0.07395 0.36662
D11 2.62909 -0.01599 0.00000 -0.04779 -0.04743 2.58166
D12 -1.52864 -0.03675 0.00000 -0.08216 -0.08185 -1.61049
D13 -1.03826 -0.01157 0.00000 -0.01636 -0.01619 -1.05445
D14 -3.13331 -0.01129 0.00000 -0.01580 -0.01562 3.13426
D15 1.05342 -0.01188 0.00000 -0.01698 -0.01682 1.03660
D16 3.13791 0.00624 0.00000 0.00546 0.00552 -3.13976
D17 1.04286 0.00652 0.00000 0.00602 0.00609 1.04895
D18 -1.05359 0.00593 0.00000 0.00484 0.00489 -1.04870
D19 1.03274 0.00515 0.00000 0.01042 0.01019 1.04293
D20 -1.06231 0.00543 0.00000 0.01098 0.01076 -1.05155
D21 3.12442 0.00484 0.00000 0.00980 0.00956 3.13399
D22 0.97527 -0.02050 0.00000 -0.04875 -0.04989 0.92538
D23 -1.01756 -0.03505 0.00000 -0.07947 -0.07907 -1.09663
D24 3.07680 -0.01984 0.00000 -0.04834 -0.04969 3.02712
D25 -1.04689 -0.00617 0.00000 -0.01808 -0.01800 -1.06489
D26 -3.03972 -0.02072 0.00000 -0.04880 -0.04717 -3.08690
D27 1.05464 -0.00551 0.00000 -0.01767 -0.01779 1.03685
D28 3.02568 0.00702 0.00000 0.01018 0.01015 3.03583
D29 1.03285 -0.00753 0.00000 -0.02055 -0.01902 1.01382
D30 -1.15597 0.00767 0.00000 0.01058 0.01036 -1.14562
D31 -0.78098 0.02395 0.00000 0.04491 0.04506 -0.73592
D32 1.23849 -0.00099 0.00000 0.01310 0.01344 1.25193
D33 -2.93468 -0.00114 0.00000 0.00563 0.00598 -2.92870
D34 1.16829 0.07959 0.00000 0.15115 0.15114 1.31943
D35 -3.09542 0.05465 0.00000 0.11934 0.11952 -2.97591
D36 -0.98541 0.05450 0.00000 0.11186 0.11206 -0.87335
D37 -2.88281 0.02791 0.00000 0.05118 0.05087 -2.83194
D38 -0.86334 0.00297 0.00000 0.01938 0.01925 -0.84409
D39 1.24668 0.00283 0.00000 0.01190 0.01179 1.25847
D40 0.81559 -0.00690 0.00000 0.01204 0.01522 0.83081
D41 -1.04712 0.01757 0.00000 0.02183 0.02113 -1.02599
D42 3.00430 0.02381 0.00000 0.05191 0.04943 3.05373
D43 0.19836 0.02657 0.00000 0.03949 0.03946 0.23782
D44 -1.89583 0.01436 0.00000 0.02876 0.02915 -1.86668
D45 2.32747 0.03132 0.00000 0.05459 0.05558 2.38305
D46 -0.98886 -0.00874 0.00000 -0.01479 -0.01488 -1.00374
D47 -3.06930 -0.00541 0.00000 -0.00824 -0.00837 -3.07767
D48 1.11789 -0.00881 0.00000 -0.01461 -0.01473 1.10316
D49 0.99266 0.00305 0.00000 0.00366 0.00360 0.99625
D50 -1.08778 0.00638 0.00000 0.01021 0.01011 -1.07767
D51 3.09941 0.00297 0.00000 0.00384 0.00375 3.10316
D52 3.13392 0.00056 0.00000 -0.00027 -0.00005 3.13387
D53 1.05348 0.00390 0.00000 0.00628 0.00646 1.05995
D54 -1.04251 0.00049 0.00000 -0.00009 0.00010 -1.04241
D55 -1.06097 0.00092 0.00000 0.00077 0.00070 -1.06027
D56 3.11701 -0.00479 0.00000 -0.00726 -0.00716 3.10985
D57 1.02986 0.00390 0.00000 0.00656 0.00652 1.03638
Item Value Threshold Converged?
Maximum Force 0.118734 0.000450 NO
RMS Force 0.026494 0.000300 NO
Maximum Displacement 0.607128 0.001800 NO
RMS Displacement 0.121535 0.001200 NO
Predicted change in Energy=-1.091820D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.135279 -5.107230 2.039351
2 6 0 7.662977 -5.036020 3.488844
3 6 0 6.613787 -5.947907 4.149266
4 6 0 6.814943 -7.142911 3.177878
5 8 0 6.928398 -6.548814 1.846563
6 6 0 7.999717 -4.439560 0.971396
7 1 0 8.640732 -5.505261 3.539030
8 1 0 7.711171 -4.020181 3.886472
9 6 0 8.157993 -7.904539 3.374740
10 1 0 8.095803 -3.375672 1.202372
11 1 0 7.535828 -4.557646 -0.011011
12 1 0 8.991990 -4.898093 0.958340
13 1 0 6.175886 -4.623318 2.023381
14 8 0 5.235119 -5.417605 4.060416
15 1 0 9.009200 -7.237508 3.266115
16 8 0 8.276668 -8.914258 2.390003
17 1 0 8.177679 -8.354309 4.374691
18 1 0 6.016336 -7.883105 3.294737
19 1 0 7.540655 -9.546556 2.480627
20 1 0 6.810803 -6.173008 5.193510
21 1 0 4.994036 -5.108500 3.147278
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.544205 0.000000
3 C 2.330328 1.538991 0.000000
4 C 2.354327 2.292346 1.553091 0.000000
5 O 1.469058 2.350583 2.400522 1.462266 0.000000
6 C 1.527601 2.608966 3.780842 3.685154 2.522419
7 H 2.161910 1.085684 2.162597 2.479079 2.624030
8 H 2.219276 1.091952 2.233705 3.325172 3.341848
9 C 3.264068 2.913153 2.610148 1.556476 2.384369
10 H 2.149753 2.858680 4.182935 4.442445 3.441896
11 H 2.160201 3.534685 4.482286 4.168008 2.790037
12 H 2.158634 2.861600 4.115819 3.834723 2.787873
13 H 1.074645 2.128226 2.542770 2.844223 2.074868
14 O 2.791352 2.523251 1.479811 2.500279 3.007985
15 H 3.091054 2.590072 2.860250 2.198067 2.611352
16 O 3.989885 4.077351 3.828761 2.427974 2.776415
17 H 4.133271 3.472849 2.878775 2.181031 3.348424
18 H 3.245536 3.294692 2.198217 1.095132 2.170114
19 H 4.479583 4.623461 4.073538 2.605826 3.124636
20 H 3.345129 2.219195 1.086247 2.236851 3.370032
21 H 2.410897 2.691685 2.081388 2.730470 2.740095
6 7 8 9 10
6 C 0.000000
7 H 2.852957 0.000000
8 H 2.959190 1.786130 0.000000
9 C 4.219856 2.452868 3.943318 0.000000
10 H 1.092905 3.208126 2.787065 5.023314 0.000000
11 H 1.092823 3.836872 3.938273 4.801259 1.784078
12 H 1.093173 2.674323 3.314391 3.946297 1.783387
13 H 2.113481 3.024976 2.488369 4.064644 2.432439
14 O 4.259298 3.446408 2.848488 3.898486 4.530058
15 H 3.756767 1.791907 3.524332 1.086868 4.472931
16 O 4.702347 3.615807 5.148902 1.415387 5.667373
17 H 5.190312 3.004966 4.386417 1.096624 5.903994
18 H 4.603228 3.549827 4.259670 2.143258 5.386940
19 H 5.345084 4.320006 5.704936 1.968950 6.326289
20 H 4.716419 2.555744 2.674635 2.849745 5.040387
21 H 3.770420 3.689076 3.018885 4.228499 4.050471
11 12 13 14 15
11 H 0.000000
12 H 1.782121 0.000000
13 H 2.447960 3.023286 0.000000
14 O 4.754925 4.899679 2.380219 0.000000
15 H 4.482415 3.286181 4.050437 4.264581 0.000000
16 O 5.029292 4.323301 4.791645 4.926244 2.028710
17 H 5.836181 4.927473 4.843153 4.169132 1.779779
18 H 4.929047 4.819083 3.502572 2.697268 3.061837
19 H 5.576514 5.102151 5.129322 4.985927 2.846984
20 H 5.497463 4.931497 3.585300 2.082623 3.111424
21 H 4.091325 4.562824 1.701563 0.993724 4.546244
16 17 18 19 20
16 O 0.000000
17 H 2.064540 0.000000
18 H 2.644034 2.461653 0.000000
19 H 0.974540 2.326957 2.398623 0.000000
20 H 4.186032 2.701276 2.675995 4.390131 0.000000
21 H 5.082610 4.709289 2.960620 5.160042 2.936134
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.223379 0.663954 -0.199587
2 6 0 -0.996309 -0.173589 1.077727
3 6 0 -0.331270 -1.397031 0.422437
4 6 0 0.763278 -0.592592 -0.330513
5 8 0 0.082041 0.584081 -0.868638
6 6 0 -1.747158 2.083991 0.007089
7 1 0 -0.281273 0.333791 1.718038
8 1 0 -1.914187 -0.384645 1.630280
9 6 0 1.871288 -0.006807 0.592410
10 1 0 -2.716135 2.038316 0.510515
11 1 0 -1.862430 2.582904 -0.958344
12 1 0 -1.045276 2.651373 0.623910
13 1 0 -1.943929 0.141321 -0.801686
14 8 0 -1.215599 -2.108069 -0.527420
15 1 0 1.447117 0.638964 1.356832
16 8 0 2.764958 0.773273 -0.179696
17 1 0 2.414270 -0.828285 1.075037
18 1 0 1.272414 -1.219159 -1.070451
19 1 0 3.184579 0.213276 -0.857967
20 1 0 0.048387 -2.130870 1.127614
21 1 0 -1.673447 -1.498819 -1.165132
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0029847 1.4001726 1.0021740
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 507.0615806270 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.28D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999871 0.015049 0.003878 0.004118 Ang= 1.84 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.710644230 A.U. after 13 cycles
NFock= 13 Conv=0.25D-08 -V/T= 2.0027
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 0.013968942 -0.017142690 0.005924709
2 6 -0.020752019 0.017567211 -0.005573590
3 6 -0.014389400 0.004402556 -0.029420403
4 6 0.021222374 0.000739048 -0.004944486
5 8 -0.011786084 0.025457530 0.029020132
6 6 0.000344362 -0.016488456 0.001819359
7 1 -0.004115576 0.011535083 0.003704414
8 1 -0.001759937 -0.005395730 -0.002255667
9 6 -0.019387734 -0.013079663 0.000201729
10 1 -0.000827223 -0.005883685 -0.001962755
11 1 0.004757741 0.001759400 0.004923385
12 1 -0.004715238 0.004354344 -0.002767255
13 1 -0.003074833 0.003803164 -0.006797770
14 8 0.028808699 -0.003335057 -0.020502472
15 1 -0.004867112 -0.012179542 -0.002229816
16 8 -0.015452640 -0.009048684 0.011440419
17 1 0.002580288 0.003543989 -0.002909141
18 1 -0.001139071 0.010452298 -0.015129807
19 1 0.021397573 0.019382357 -0.001954473
20 1 -0.007213161 0.000338582 -0.005156657
21 1 0.016400047 -0.020782057 0.044570146
-------------------------------------------------------------------
Cartesian Forces: Max 0.044570146 RMS 0.013559357
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.052206414 RMS 0.009755445
Search for a local minimum.
Step number 2 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -5.83D-02 DEPred=-1.09D-01 R= 5.34D-01
TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3394D+00
Trust test= 5.34D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00318 0.00379 0.00552 0.00968
Eigenvalues --- 0.01364 0.02826 0.03775 0.04144 0.04383
Eigenvalues --- 0.04906 0.05108 0.05349 0.05670 0.05675
Eigenvalues --- 0.05706 0.05785 0.06083 0.06542 0.07252
Eigenvalues --- 0.07359 0.07812 0.08896 0.11320 0.11420
Eigenvalues --- 0.13715 0.15150 0.15755 0.15972 0.16000
Eigenvalues --- 0.16000 0.16000 0.16189 0.17789 0.21969
Eigenvalues --- 0.24713 0.26147 0.26983 0.27679 0.28982
Eigenvalues --- 0.29755 0.32248 0.32473 0.33448 0.33583
Eigenvalues --- 0.33802 0.33863 0.33899 0.33938 0.34159
Eigenvalues --- 0.34576 0.34765 0.35078 0.36780 0.41691
Eigenvalues --- 0.48244 0.68259
RFO step: Lambda=-1.84455542D-01 EMin= 2.29990804D-03
Quartic linear search produced a step of 1.63351.
Iteration 1 RMS(Cart)= 0.17507625 RMS(Int)= 0.02854892
Iteration 2 RMS(Cart)= 0.04596690 RMS(Int)= 0.00468472
Iteration 3 RMS(Cart)= 0.00243279 RMS(Int)= 0.00443731
Iteration 4 RMS(Cart)= 0.00001207 RMS(Int)= 0.00443731
Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00443731
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91812 -0.00889 0.02109 -0.06849 -0.05184 2.86628
R2 2.77612 -0.02457 -0.06247 -0.05647 -0.11853 2.65759
R3 2.88675 -0.00876 -0.01940 -0.02852 -0.04791 2.83883
R4 2.03078 0.00456 -0.08071 0.09449 0.01378 2.04456
R5 2.90827 -0.00364 0.10572 -0.10015 0.00561 2.91388
R6 2.05164 -0.00852 -0.01867 -0.02156 -0.04023 2.01141
R7 2.06349 -0.00592 -0.01747 -0.01135 -0.02881 2.03468
R8 2.93492 -0.00554 0.00050 -0.03544 -0.03434 2.90057
R9 2.79644 -0.05221 -0.06083 -0.19400 -0.25483 2.54160
R10 2.05271 -0.00634 -0.01241 -0.01727 -0.02968 2.02303
R11 2.76328 -0.02123 0.01132 -0.10401 -0.08903 2.67425
R12 2.94131 -0.00743 -0.02784 -0.01854 -0.04638 2.89493
R13 2.06950 -0.00785 -0.02106 -0.01746 -0.03852 2.03098
R14 2.06529 -0.00622 -0.01635 -0.01379 -0.03014 2.03515
R15 2.06514 -0.00664 -0.01582 -0.01619 -0.03201 2.03313
R16 2.06580 -0.00607 -0.01675 -0.01281 -0.02955 2.03625
R17 2.05388 -0.01106 -0.02596 -0.02696 -0.05292 2.00096
R18 2.67469 -0.01347 -0.02888 -0.02459 -0.05347 2.62123
R19 2.07232 -0.00406 -0.01301 -0.00705 -0.02006 2.05226
R20 1.87787 -0.05140 -0.17377 -0.03951 -0.21328 1.66459
R21 1.84161 -0.02892 -0.05861 -0.03950 -0.09811 1.74350
A1 1.78909 0.00276 -0.07901 0.09388 0.00588 1.79496
A2 2.02940 0.00316 0.06988 -0.03721 0.03870 2.06810
A3 1.87367 0.00008 0.03594 0.01430 0.05140 1.92507
A4 2.00077 -0.00459 0.02062 -0.05793 -0.03523 1.96554
A5 1.89042 -0.00294 0.02094 -0.05184 -0.02808 1.86233
A6 1.87338 0.00132 -0.06643 0.03859 -0.03319 1.84019
A7 1.71380 -0.00455 0.16464 -0.05379 0.08828 1.80208
A8 1.90839 0.00012 -0.09431 -0.00559 -0.09464 1.81375
A9 1.98209 0.00364 -0.00118 0.06114 0.05087 2.03295
A10 1.91563 -0.00425 -0.08904 -0.03589 -0.11223 1.80339
A11 2.00981 0.00773 0.00758 0.08865 0.08417 2.09398
A12 1.92357 -0.00302 0.01762 -0.05566 -0.03749 1.88608
A13 1.67017 0.00709 -0.10172 0.16698 0.05836 1.72853
A14 1.97909 -0.00148 0.18973 -0.04689 0.14416 2.12325
A15 1.99508 0.00476 0.02881 0.01419 0.04776 2.04285
A16 1.93783 -0.00261 0.03147 -0.04574 -0.02636 1.91147
A17 2.00240 0.00022 0.04142 -0.03608 0.00191 2.00431
A18 1.87649 -0.00670 -0.16521 -0.03995 -0.20794 1.66856
A19 1.84095 -0.00915 0.05582 -0.07725 -0.02702 1.81393
A20 1.99233 0.00743 0.02455 0.02527 0.05195 2.04428
A21 1.93785 0.00240 -0.02755 0.03906 0.01159 1.94944
A22 1.82039 0.01006 -0.08134 0.13981 0.05970 1.88009
A23 2.01345 -0.00300 0.03539 -0.06389 -0.02773 1.98572
A24 1.85981 -0.00685 -0.00713 -0.05678 -0.06390 1.79591
A25 1.86516 0.01360 0.08888 0.04572 0.12533 1.99049
A26 1.90442 -0.00079 -0.00325 -0.00477 -0.00796 1.89646
A27 1.91881 0.00259 0.01562 0.01063 0.02593 1.94474
A28 1.91630 0.00460 0.00898 0.02890 0.03753 1.95383
A29 1.90974 -0.00152 -0.00689 -0.00917 -0.01596 1.89378
A30 1.90820 -0.00164 -0.00366 -0.00957 -0.01320 1.89500
A31 1.90630 -0.00328 -0.01082 -0.01621 -0.02769 1.87861
A32 1.94210 0.00390 0.01120 0.02952 0.04147 1.98358
A33 1.91074 0.00824 0.02759 0.03261 0.05976 1.97050
A34 1.90870 -0.00127 -0.00468 0.00406 -0.00096 1.90774
A35 1.87824 -0.00818 -0.02830 -0.05097 -0.08023 1.79800
A36 1.90581 -0.00123 -0.00307 -0.01539 -0.01933 1.88648
A37 1.91804 -0.00159 -0.00295 -0.00072 -0.00472 1.91332
A38 1.97432 -0.01066 0.10215 -0.12377 -0.02162 1.95270
A39 1.91223 -0.00194 -0.01289 -0.00741 -0.02030 1.89193
D1 -0.83020 0.01140 0.10724 0.16578 0.27287 -0.55732
D2 1.16579 0.00469 0.05884 0.10007 0.15483 1.32062
D3 -2.96113 0.00344 0.00663 0.06681 0.07044 -2.89069
D4 -3.02673 0.01317 0.09570 0.19122 0.28899 -2.73774
D5 -1.03074 0.00646 0.04730 0.12551 0.17094 -0.85980
D6 1.12553 0.00521 -0.00492 0.09226 0.08655 1.21208
D7 1.15923 0.00937 0.11057 0.15481 0.26429 1.42352
D8 -3.12797 0.00266 0.06217 0.08910 0.14625 -2.98172
D9 -0.97170 0.00140 0.00995 0.05584 0.06186 -0.90984
D10 0.36662 -0.00477 -0.12079 -0.06598 -0.19033 0.17630
D11 2.58166 -0.00159 -0.07748 -0.07956 -0.15937 2.42229
D12 -1.61049 -0.00498 -0.13370 -0.10490 -0.23951 -1.84999
D13 -1.05445 -0.00063 -0.02645 0.00458 -0.02427 -1.07872
D14 3.13426 0.00014 -0.02552 0.01229 -0.01542 3.11884
D15 1.03660 -0.00034 -0.02748 0.00745 -0.02259 1.01401
D16 -3.13976 -0.00318 0.00902 -0.04673 -0.03352 3.10991
D17 1.04895 -0.00241 0.00995 -0.03902 -0.02467 1.02428
D18 -1.04870 -0.00288 0.00799 -0.04385 -0.03184 -1.08054
D19 1.04293 0.00251 0.01665 0.02794 0.04276 1.08569
D20 -1.05155 0.00327 0.01758 0.03566 0.05161 -0.99994
D21 3.13399 0.00280 0.01562 0.03082 0.04443 -3.10477
D22 0.92538 -0.00811 -0.08150 -0.13032 -0.22255 0.70283
D23 -1.09663 -0.00842 -0.12915 -0.15169 -0.28974 -1.38637
D24 3.02712 -0.00191 -0.08116 -0.06958 -0.16058 2.86654
D25 -1.06489 -0.00481 -0.02940 -0.08811 -0.11803 -1.18292
D26 -3.08690 -0.00512 -0.07706 -0.10947 -0.18522 3.01107
D27 1.03685 0.00139 -0.02907 -0.02736 -0.05606 0.98079
D28 3.03583 -0.00318 0.01658 -0.05168 -0.03518 3.00065
D29 1.01382 -0.00349 -0.03107 -0.07304 -0.10237 0.91145
D30 -1.14562 0.00302 0.01692 0.00907 0.02679 -1.11883
D31 -0.73592 0.00382 0.07360 0.06613 0.14076 -0.59516
D32 1.25193 0.01406 0.02195 0.19995 0.22374 1.47567
D33 -2.92870 0.01219 0.00977 0.17291 0.18555 -2.74316
D34 1.31943 0.00480 0.24688 0.08067 0.32514 1.64457
D35 -2.97591 0.01504 0.19524 0.21449 0.40812 -2.56778
D36 -0.87335 0.01317 0.18305 0.18745 0.36993 -0.50342
D37 -2.83194 -0.00599 0.08309 -0.03516 0.04604 -2.78590
D38 -0.84409 0.00425 0.03144 0.09866 0.12902 -0.71507
D39 1.25847 0.00237 0.01926 0.07162 0.09083 1.34929
D40 0.83081 0.00424 0.02487 0.11993 0.15158 0.98239
D41 -1.02599 -0.00209 0.03452 -0.03168 0.01039 -1.01560
D42 3.05373 0.00414 0.08075 0.07305 0.13946 -3.08999
D43 0.23782 0.00095 0.06445 -0.02286 0.04244 0.28026
D44 -1.86668 -0.00803 0.04762 -0.08206 -0.03337 -1.90005
D45 2.38305 -0.00470 0.09079 -0.07114 0.02124 2.40429
D46 -1.00374 -0.00023 -0.02431 -0.01328 -0.03743 -1.04117
D47 -3.07767 0.00222 -0.01367 0.01076 -0.00326 -3.08093
D48 1.10316 -0.00011 -0.02407 -0.01093 -0.03540 1.06776
D49 0.99625 -0.00146 0.00587 -0.00835 -0.00244 0.99382
D50 -1.07767 0.00099 0.01651 0.01569 0.03173 -1.04594
D51 3.10316 -0.00134 0.00612 -0.00600 -0.00040 3.10275
D52 3.13387 -0.00310 -0.00008 -0.03797 -0.03718 3.09669
D53 1.05995 -0.00065 0.01056 -0.01393 -0.00301 1.05693
D54 -1.04241 -0.00298 0.00017 -0.03562 -0.03515 -1.07756
D55 -1.06027 0.00074 0.00115 0.00057 0.00056 -1.05971
D56 3.10985 -0.00385 -0.01170 -0.02341 -0.03312 3.07672
D57 1.03638 0.00332 0.01066 0.02546 0.03527 1.07165
Item Value Threshold Converged?
Maximum Force 0.052206 0.000450 NO
RMS Force 0.009755 0.000300 NO
Maximum Displacement 0.965014 0.001800 NO
RMS Displacement 0.209732 0.001200 NO
Predicted change in Energy=-4.126326D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.155803 -5.021103 1.992212
2 6 0 7.494832 -4.829056 3.458080
3 6 0 6.644083 -5.905582 4.161609
4 6 0 6.832529 -7.053935 3.160737
5 8 0 6.910837 -6.403282 1.906473
6 6 0 8.138119 -4.543414 0.960897
7 1 0 8.486642 -5.205926 3.543017
8 1 0 7.490135 -3.816166 3.823218
9 6 0 8.087922 -7.917858 3.317058
10 1 0 8.253740 -3.477544 1.062824
11 1 0 7.795288 -4.755877 -0.036526
12 1 0 9.103856 -5.006357 1.079714
13 1 0 6.224304 -4.524841 1.754269
14 8 0 5.332227 -5.725716 4.397396
15 1 0 8.991816 -7.372708 3.233532
16 8 0 8.209358 -8.878300 2.323663
17 1 0 8.073386 -8.399538 4.290296
18 1 0 6.036625 -7.773140 3.226780
19 1 0 7.476401 -9.436942 2.367537
20 1 0 6.900325 -6.144196 5.173271
21 1 0 4.886772 -5.550520 3.657942
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.516770 0.000000
3 C 2.398008 1.541958 0.000000
4 C 2.366931 2.340330 1.534917 0.000000
5 O 1.406335 2.286203 2.324758 1.415154 0.000000
6 C 1.502246 2.594481 3.785789 3.584212 2.420629
7 H 2.051899 1.064393 2.065719 2.509455 2.568092
8 H 2.217259 1.076705 2.279468 3.369641 3.271493
9 C 3.318923 3.148387 2.616714 1.531930 2.381012
10 H 2.109930 2.853029 4.253096 4.383110 3.327924
11 H 2.143610 3.508261 4.502380 4.053451 2.696561
12 H 2.151228 2.876981 4.044398 3.698940 2.728417
13 H 1.081935 2.147035 2.806768 2.957094 2.005750
14 O 3.099487 2.522533 1.344959 2.354655 3.025856
15 H 3.231387 2.959991 2.919869 2.183904 2.651668
16 O 4.012207 4.265423 3.829515 2.434062 2.825937
17 H 4.187717 3.711556 2.877374 2.150878 3.319514
18 H 3.217208 3.293554 2.175013 1.074746 2.093793
19 H 4.443341 4.735212 4.047462 2.592770 3.120181
20 H 3.383156 2.241631 1.070541 2.209642 3.277073
21 H 2.864165 2.713381 1.862228 2.508673 2.809215
6 7 8 9 10
6 C 0.000000
7 H 2.688444 0.000000
8 H 3.023517 1.732909 0.000000
9 C 4.115931 2.750384 4.175815 0.000000
10 H 1.076957 3.031980 2.884013 4.982515 0.000000
11 H 1.075884 3.673369 3.984193 4.618472 1.747251
12 H 1.077535 2.547281 3.398156 3.809812 1.749358
13 H 2.071828 2.963388 2.526875 4.174679 2.386114
14 O 4.591339 3.309151 2.938134 3.683269 4.970803
15 H 3.728079 2.246314 3.905351 1.058863 4.519849
16 O 4.544606 3.879439 5.328335 1.387094 5.546157
17 H 5.094976 3.305808 4.643883 1.086010 5.888559
18 H 4.470082 3.562748 4.257473 2.058376 5.296268
19 H 5.134503 4.505978 5.806231 1.892925 6.149874
20 H 4.673193 2.460585 2.755040 2.828744 5.083162
21 H 4.342761 3.618151 3.132539 3.995980 4.729518
11 12 13 14 15
11 H 0.000000
12 H 1.738126 0.000000
13 H 2.393390 2.996448 0.000000
14 O 5.164002 5.074414 3.037107 0.000000
15 H 4.355773 3.201734 4.237651 4.178487 0.000000
16 O 4.768261 4.164070 4.818429 4.745213 1.925334
17 H 5.663478 4.783657 4.986363 3.830764 1.736273
18 H 4.779742 4.655414 3.571409 2.461395 2.982205
19 H 5.271961 4.892563 5.106131 4.742468 2.703238
20 H 5.465379 4.786171 3.843031 1.798900 3.105827
21 H 4.768649 4.972642 2.542632 0.880861 4.511306
16 17 18 19 20
16 O 0.000000
17 H 2.028632 0.000000
18 H 2.599571 2.381562 0.000000
19 H 0.922622 2.264862 2.362094 0.000000
20 H 4.160428 2.691150 2.681094 4.364193 0.000000
21 H 4.888149 4.321029 2.539312 4.845162 2.589029
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.336448 0.645577 -0.263511
2 6 0 -1.270095 -0.330041 0.895953
3 6 0 -0.278175 -1.401410 0.400072
4 6 0 0.743039 -0.484697 -0.287482
5 8 0 -0.043224 0.569153 -0.810786
6 6 0 -1.764295 2.058875 0.012677
7 1 0 -0.715469 0.192653 1.638996
8 1 0 -2.210550 -0.626589 1.328272
9 6 0 1.828830 0.137872 0.595851
10 1 0 -2.769833 2.045395 0.398093
11 1 0 -1.749564 2.655956 -0.882200
12 1 0 -1.125875 2.538863 0.735942
13 1 0 -2.017018 0.281656 -1.021778
14 8 0 -0.655078 -2.372271 -0.450979
15 1 0 1.446418 0.743110 1.376004
16 8 0 2.655888 1.008583 -0.098316
17 1 0 2.424507 -0.652332 1.043249
18 1 0 1.312040 -1.011493 -1.031662
19 1 0 3.076533 0.537017 -0.770562
20 1 0 0.133536 -2.061304 1.135661
21 1 0 -1.002553 -2.043704 -1.190723
---------------------------------------------------------------------
Rotational constants (GHZ): 1.8824797 1.5076977 0.9874709
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 512.7190107390 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.41D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.998626 0.000072 0.023020 -0.047067 Ang= 6.01 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.719105637 A.U. after 14 cycles
NFock= 14 Conv=0.20D-08 -V/T= 1.9999
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 -0.025480920 0.000036945 0.006258018
2 6 -0.003549461 -0.005260103 0.001929243
3 6 0.031247055 -0.022953934 0.005051176
4 6 0.036739074 0.001772706 -0.003806058
5 8 -0.008600949 -0.017877923 -0.013068801
6 6 0.009352748 -0.003373845 0.003711996
7 1 0.018675173 0.001885324 0.008383834
8 1 -0.008149214 0.002944566 0.003033724
9 6 -0.003506977 -0.003340097 0.009905061
10 1 0.001614905 0.006842891 -0.001011975
11 1 -0.004084429 -0.001771804 -0.004148206
12 1 0.005570269 -0.002648340 0.001615684
13 1 -0.006997735 0.004872932 0.002087908
14 8 -0.010628503 0.011313428 0.069487064
15 1 0.011342864 0.015967606 0.003436305
16 8 0.015508493 0.009784263 -0.007687758
17 1 -0.000513725 0.000922734 0.005172694
18 1 -0.017122443 0.005805801 -0.008378598
19 1 -0.023202968 -0.021458025 -0.002652182
20 1 0.034368707 -0.003303179 0.001987748
21 1 -0.052581966 0.019838055 -0.081306876
-------------------------------------------------------------------
Cartesian Forces: Max 0.081306876 RMS 0.019270664
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.098791009 RMS 0.013123953
Search for a local minimum.
Step number 3 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
DE= -8.46D-03 DEPred=-4.13D-02 R= 2.05D-01
Trust test= 2.05D-01 RLast= 1.26D+00 DXMaxT set to 5.05D-01
ITU= 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00318 0.00376 0.00525 0.00732
Eigenvalues --- 0.01364 0.02657 0.03092 0.03896 0.04120
Eigenvalues --- 0.04673 0.04864 0.04917 0.05357 0.05396
Eigenvalues --- 0.05409 0.05698 0.06450 0.06827 0.06989
Eigenvalues --- 0.07603 0.08139 0.08913 0.11915 0.12002
Eigenvalues --- 0.14001 0.15544 0.15904 0.16000 0.16000
Eigenvalues --- 0.16033 0.16262 0.16403 0.19385 0.21225
Eigenvalues --- 0.22407 0.25152 0.26346 0.27706 0.29077
Eigenvalues --- 0.29556 0.32502 0.33437 0.33517 0.33581
Eigenvalues --- 0.33796 0.33862 0.33898 0.33937 0.34213
Eigenvalues --- 0.34594 0.34754 0.35351 0.40554 0.41869
Eigenvalues --- 0.47440 0.58939
RFO step: Lambda=-2.50653487D-02 EMin= 2.30173658D-03
Quartic linear search produced a step of -0.44752.
Iteration 1 RMS(Cart)= 0.08411119 RMS(Int)= 0.00346899
Iteration 2 RMS(Cart)= 0.00486147 RMS(Int)= 0.00169263
Iteration 3 RMS(Cart)= 0.00002481 RMS(Int)= 0.00169257
Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169257
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.86628 0.00522 0.02320 -0.00444 0.02073 2.88701
R2 2.65759 0.00991 0.05304 -0.00033 0.05207 2.70966
R3 2.83883 0.00773 0.02144 0.00516 0.02660 2.86543
R4 2.04456 0.00780 -0.00617 0.03262 0.02645 2.07101
R5 2.91388 -0.01393 -0.00251 -0.04149 -0.04398 2.86990
R6 2.01141 0.01740 0.01801 0.01742 0.03543 2.04684
R7 2.03468 0.00383 0.01289 0.00276 0.01565 2.05033
R8 2.90057 0.00348 0.01537 -0.00400 0.01163 2.91220
R9 2.54160 0.06375 0.11404 0.04256 0.15660 2.69820
R10 2.02303 0.01084 0.01328 0.00998 0.02326 2.04629
R11 2.67425 -0.00140 0.03984 -0.02738 0.01070 2.68495
R12 2.89493 -0.00053 0.02076 -0.00462 0.01614 2.91107
R13 2.03098 0.00828 0.01724 0.00727 0.02451 2.05549
R14 2.03515 0.00685 0.01349 0.00605 0.01953 2.05469
R15 2.03313 0.00550 0.01433 0.00378 0.01811 2.05123
R16 2.03625 0.00631 0.01323 0.00559 0.01882 2.05506
R17 2.00096 0.01763 0.02368 0.01691 0.04059 2.04155
R18 2.62123 0.01481 0.02393 0.01103 0.03496 2.65618
R19 2.05226 0.00423 0.00898 0.00417 0.01314 2.06540
R20 1.66459 0.09879 0.09545 0.10317 0.19861 1.86320
R21 1.74350 0.03130 0.04391 0.02155 0.06546 1.80896
A1 1.79496 0.00874 -0.00263 0.05144 0.05176 1.84672
A2 2.06810 -0.00947 -0.01732 -0.03617 -0.05600 2.01209
A3 1.92507 -0.00036 -0.02300 0.00826 -0.01446 1.91061
A4 1.96554 -0.00484 0.01577 -0.04572 -0.02991 1.93563
A5 1.86233 -0.00059 0.01257 -0.01319 -0.00142 1.86091
A6 1.84019 0.00685 0.01485 0.03502 0.05186 1.89205
A7 1.80208 -0.00896 -0.03951 -0.01564 -0.04657 1.75551
A8 1.81375 0.00535 0.04235 0.01305 0.05547 1.86922
A9 2.03295 0.00488 -0.02276 0.02698 0.00361 2.03656
A10 1.80339 0.00424 0.05023 0.00043 0.04779 1.85119
A11 2.09398 -0.00133 -0.03767 0.00605 -0.02877 2.06521
A12 1.88608 -0.00296 0.01678 -0.03151 -0.01548 1.87060
A13 1.72853 0.00728 -0.02612 0.07559 0.05325 1.78177
A14 2.12325 -0.01920 -0.06451 -0.09030 -0.15633 1.96691
A15 2.04285 -0.00764 -0.02138 -0.03301 -0.05409 1.98876
A16 1.91147 0.00435 0.01180 -0.00316 0.01470 1.92617
A17 2.00431 -0.00502 -0.00085 -0.01836 -0.01944 1.98487
A18 1.66856 0.01905 0.09306 0.05994 0.15150 1.82005
A19 1.81393 0.00193 0.01209 -0.00735 0.00749 1.82142
A20 2.04428 -0.01134 -0.02325 0.00551 -0.01845 2.02583
A21 1.94944 -0.00067 -0.00519 -0.01549 -0.02180 1.92764
A22 1.88009 0.01102 -0.02672 0.08581 0.05788 1.93797
A23 1.98572 -0.01069 0.01241 -0.09000 -0.07936 1.90636
A24 1.79591 0.00897 0.02860 0.01863 0.04806 1.84397
A25 1.99049 -0.01212 -0.05609 -0.00229 -0.05476 1.93574
A26 1.89646 0.00337 0.00356 0.00738 0.01096 1.90742
A27 1.94474 -0.00405 -0.01160 -0.00867 -0.02019 1.92455
A28 1.95383 -0.00070 -0.01680 0.00744 -0.00928 1.94456
A29 1.89378 0.00006 0.00714 -0.00399 0.00317 1.89695
A30 1.89500 -0.00074 0.00591 -0.00250 0.00342 1.89842
A31 1.87861 0.00210 0.01239 0.00000 0.01253 1.89114
A32 1.98358 -0.00581 -0.01856 -0.01110 -0.02984 1.95374
A33 1.97050 -0.00629 -0.02674 -0.00222 -0.02878 1.94172
A34 1.90774 0.00027 0.00043 -0.00037 0.00022 1.90796
A35 1.79800 0.00886 0.03591 0.01040 0.04636 1.84436
A36 1.88648 0.00030 0.00865 -0.00852 -0.00004 1.88644
A37 1.91332 0.00345 0.00211 0.01264 0.01502 1.92834
A38 1.95270 0.00515 0.00968 -0.02892 -0.01924 1.93346
A39 1.89193 0.00890 0.00908 0.02053 0.02962 1.92155
D1 -0.55732 -0.00517 -0.12212 0.11476 -0.00700 -0.56433
D2 1.32062 -0.00185 -0.06929 0.11425 0.04557 1.36619
D3 -2.89069 0.00093 -0.03152 0.09910 0.06860 -2.82209
D4 -2.73774 0.00023 -0.12933 0.15636 0.02759 -2.71015
D5 -0.85980 0.00355 -0.07650 0.15584 0.08016 -0.77964
D6 1.21208 0.00634 -0.03873 0.14070 0.10319 1.31527
D7 1.42352 -0.00159 -0.11828 0.12893 0.01138 1.43490
D8 -2.98172 0.00173 -0.06545 0.12841 0.06395 -2.91777
D9 -0.90984 0.00451 -0.02768 0.11327 0.08698 -0.82286
D10 0.17630 0.00497 0.08517 -0.05504 0.03262 0.20892
D11 2.42229 -0.00364 0.07132 -0.09205 -0.01975 2.40253
D12 -1.84999 0.00171 0.10718 -0.08192 0.02577 -1.82423
D13 -1.07872 0.00010 0.01086 -0.01147 0.00138 -1.07734
D14 3.11884 0.00033 0.00690 -0.00599 0.00287 3.12171
D15 1.01401 0.00096 0.01011 -0.00508 0.00705 1.02106
D16 3.10991 -0.00032 0.01500 -0.01446 -0.00186 3.10805
D17 1.02428 -0.00008 0.01104 -0.00898 -0.00038 1.02391
D18 -1.08054 0.00055 0.01425 -0.00808 0.00380 -1.07674
D19 1.08569 -0.00124 -0.01913 0.00372 -0.01500 1.07068
D20 -0.99994 -0.00100 -0.02310 0.00919 -0.01352 -1.01346
D21 -3.10477 -0.00038 -0.01988 0.01010 -0.00934 -3.11411
D22 0.70283 0.00239 0.09959 -0.11939 -0.01606 0.68678
D23 -1.38637 0.00121 0.12966 -0.12753 0.00709 -1.37928
D24 2.86654 -0.00270 0.07186 -0.10528 -0.03217 2.83437
D25 -1.18292 -0.00183 0.05282 -0.12850 -0.07480 -1.25772
D26 3.01107 -0.00301 0.08289 -0.13663 -0.05166 2.95941
D27 0.98079 -0.00692 0.02509 -0.11439 -0.09092 0.88987
D28 3.00065 -0.00057 0.01574 -0.09139 -0.07465 2.92600
D29 0.91145 -0.00175 0.04581 -0.09952 -0.05151 0.85994
D30 -1.11883 -0.00566 -0.01199 -0.07728 -0.09077 -1.20959
D31 -0.59516 -0.00501 -0.06299 0.07174 0.00953 -0.58564
D32 1.47567 0.00385 -0.10013 0.17738 0.07730 1.55297
D33 -2.74316 0.00708 -0.08304 0.19399 0.11074 -2.63241
D34 1.64457 -0.02109 -0.14551 0.00861 -0.13539 1.50918
D35 -2.56778 -0.01224 -0.18264 0.11425 -0.06761 -2.63540
D36 -0.50342 -0.00901 -0.16555 0.13086 -0.03417 -0.53759
D37 -2.78590 0.00200 -0.02060 0.07013 0.05004 -2.73586
D38 -0.71507 0.01085 -0.05774 0.17577 0.11782 -0.59725
D39 1.34929 0.01408 -0.04065 0.19238 0.15126 1.50055
D40 0.98239 0.00193 -0.06783 0.08488 0.02062 1.00301
D41 -1.01560 0.00131 -0.00465 0.04582 0.03920 -0.97640
D42 -3.08999 -0.00322 -0.06241 0.03957 -0.02445 -3.11444
D43 0.28026 -0.00402 -0.01899 -0.02497 -0.04412 0.23614
D44 -1.90005 0.00241 0.01493 -0.07240 -0.05891 -1.95895
D45 2.40429 -0.00957 -0.00951 -0.09966 -0.10675 2.29755
D46 -1.04117 0.00057 0.01675 -0.02658 -0.01011 -1.05129
D47 -3.08093 -0.00241 0.00146 -0.03076 -0.02952 -3.11045
D48 1.06776 -0.00274 0.01584 -0.04519 -0.02945 1.03832
D49 0.99382 0.00416 0.00109 0.03028 0.03092 1.02473
D50 -1.04594 0.00117 -0.01420 0.02610 0.01151 -1.03443
D51 3.10275 0.00084 0.00018 0.01168 0.01158 3.11433
D52 3.09669 0.00147 0.01664 -0.02428 -0.00715 3.08954
D53 1.05693 -0.00152 0.00135 -0.02846 -0.02656 1.03038
D54 -1.07756 -0.00184 0.01573 -0.04289 -0.02649 -1.10405
D55 -1.05971 -0.00091 -0.00025 -0.00206 -0.00206 -1.06177
D56 3.07672 0.00383 0.01482 0.00587 0.02056 3.09729
D57 1.07165 -0.00239 -0.01578 0.00508 -0.01083 1.06083
Item Value Threshold Converged?
Maximum Force 0.098791 0.000450 NO
RMS Force 0.013124 0.000300 NO
Maximum Displacement 0.396553 0.001800 NO
RMS Displacement 0.085587 0.001200 NO
Predicted change in Energy=-3.509687D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.108851 -5.034756 2.014321
2 6 0 7.500266 -4.813311 3.474370
3 6 0 6.720165 -5.930606 4.144815
4 6 0 6.884438 -7.087128 3.139645
5 8 0 6.919632 -6.448838 1.870762
6 6 0 8.100761 -4.515096 0.991922
7 1 0 8.545914 -5.079957 3.567711
8 1 0 7.390900 -3.805339 3.860679
9 6 0 8.117826 -7.988083 3.339849
10 1 0 8.198559 -3.437791 1.101731
11 1 0 7.753221 -4.732102 -0.013244
12 1 0 9.079825 -4.970378 1.121497
13 1 0 6.136522 -4.567209 1.821849
14 8 0 5.338606 -5.612731 4.314949
15 1 0 9.040762 -7.431730 3.263681
16 8 0 8.189953 -8.980979 2.347556
17 1 0 8.076428 -8.442255 4.333119
18 1 0 6.025001 -7.752475 3.182188
19 1 0 7.414119 -9.540465 2.385074
20 1 0 7.064334 -6.169105 5.143428
21 1 0 4.918919 -5.401668 3.448095
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527739 0.000000
3 C 2.343636 1.518685 0.000000
4 C 2.351371 2.379397 1.541070 0.000000
5 O 1.433890 2.362974 2.340869 1.420816 0.000000
6 C 1.516322 2.571396 3.721619 3.564759 2.430388
7 H 2.116652 1.083140 2.095236 2.640545 2.719975
8 H 2.236081 1.084989 2.246637 3.398019 3.342147
9 C 3.390752 3.237075 2.614315 1.540470 2.441959
10 H 2.137892 2.830033 4.202397 4.381515 3.360575
11 H 2.148914 3.497718 4.448941 4.030092 2.681703
12 H 2.164721 2.838255 3.953541 3.656949 2.722807
13 H 1.095934 2.156662 2.756023 2.940401 2.038672
14 O 2.959851 2.453247 1.427829 2.438193 3.028658
15 H 3.322448 3.045265 2.900852 2.187206 2.721304
16 O 4.105180 4.372052 3.833431 2.432785 2.872766
17 H 4.233683 3.773413 2.860645 2.163698 3.372698
18 H 3.150340 3.301585 2.174652 1.087717 2.054184
19 H 4.531232 4.851802 4.075457 2.620840 3.172884
20 H 3.328669 2.194075 1.082849 2.211397 3.287785
21 H 2.643130 2.647680 2.002419 2.607524 2.754523
6 7 8 9 10
6 C 0.000000
7 H 2.674307 0.000000
8 H 3.039313 1.744861 0.000000
9 C 4.192218 2.948284 4.277269 0.000000
10 H 1.087294 2.983023 2.898138 5.071573 0.000000
11 H 1.085465 3.684102 3.999681 4.688025 1.765428
12 H 1.087492 2.506199 3.422412 3.866920 1.768006
13 H 2.133010 3.019291 2.512118 4.234651 2.458892
14 O 4.458342 3.336021 2.772171 3.783805 4.820214
15 H 3.814609 2.422425 4.028543 1.080343 4.618970
16 O 4.667956 4.102860 5.451172 1.405592 5.681469
17 H 5.156235 3.480131 4.711065 1.092964 5.958308
18 H 4.425683 3.694047 4.231538 2.111939 5.260148
19 H 5.259913 4.751392 5.921961 1.953635 6.285296
20 H 4.587475 2.421612 2.709147 2.769734 5.008179
21 H 4.116178 3.643199 2.971394 4.115127 4.485340
11 12 13 14 15
11 H 0.000000
12 H 1.761900 0.000000
13 H 2.451219 3.052225 0.000000
14 O 5.033799 4.960592 2.818747 0.000000
15 H 4.436664 3.263239 4.326543 4.256745 0.000000
16 O 4.880273 4.287192 4.896357 4.831760 1.990812
17 H 5.723684 4.834795 5.008562 3.937284 1.759204
18 H 4.724424 4.617192 3.465383 2.516504 3.033864
19 H 5.383983 5.025624 5.165536 4.843477 2.804404
20 H 5.397296 4.655650 3.802603 1.993506 3.005651
21 H 4.523544 4.786670 2.196259 0.985962 4.598342
16 17 18 19 20
16 O 0.000000
17 H 2.060478 0.000000
18 H 2.625423 2.451283 0.000000
19 H 0.957262 2.332295 2.400406 0.000000
20 H 4.121960 2.616896 2.726488 4.370005 0.000000
21 H 4.972154 4.471946 2.611593 4.948301 2.840056
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.306124 0.666699 -0.276230
2 6 0 -1.306188 -0.289568 0.915216
3 6 0 -0.322882 -1.340175 0.429690
4 6 0 0.745985 -0.481252 -0.273638
5 8 0 0.016954 0.606192 -0.825633
6 6 0 -1.695039 2.097416 0.041614
7 1 0 -0.817144 0.222699 1.734735
8 1 0 -2.275123 -0.618814 1.275723
9 6 0 1.901717 0.020847 0.612492
10 1 0 -2.712774 2.116488 0.423790
11 1 0 -1.648680 2.707701 -0.854845
12 1 0 -1.033205 2.532606 0.786748
13 1 0 -1.984185 0.287338 -1.049139
14 8 0 -0.908855 -2.258309 -0.493544
15 1 0 1.548502 0.641033 1.423509
16 8 0 2.793038 0.824222 -0.119509
17 1 0 2.425212 -0.836144 1.043873
18 1 0 1.215637 -1.042765 -1.078161
19 1 0 3.176890 0.320060 -0.837025
20 1 0 0.072731 -1.969238 1.217301
21 1 0 -1.281761 -1.781608 -1.271888
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9603637 1.4126997 0.9766362
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 507.4584077990 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.31D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999509 -0.005896 -0.002566 0.030664 Ang= -3.59 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.742532852 A.U. after 12 cycles
NFock= 12 Conv=0.96D-08 -V/T= 2.0018
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 -0.009883500 0.000176504 -0.006402768
2 6 0.009852576 -0.015605987 -0.006461711
3 6 -0.021358223 -0.000497008 0.006784332
4 6 0.008144329 -0.000249512 -0.001181055
5 8 0.005386465 0.008574751 0.010666950
6 6 -0.000501816 -0.001815260 -0.000987103
7 1 0.005196855 0.003648299 0.001223455
8 1 -0.008786621 -0.004032232 -0.000990569
9 6 -0.007097531 -0.000711247 -0.003766014
10 1 0.000639022 -0.000815873 -0.001376044
11 1 0.001123963 0.000597716 0.000888210
12 1 -0.002282108 0.000308859 0.000483614
13 1 0.005265926 0.000385183 -0.000188462
14 8 -0.003934096 0.006603666 -0.030466658
15 1 -0.000082618 0.001471594 -0.000204419
16 8 -0.006617515 -0.003118662 0.003865295
17 1 -0.000437204 0.002387959 -0.001626166
18 1 -0.002659440 0.005614754 -0.001154713
19 1 0.008537192 0.007263946 0.000173404
20 1 0.001008069 -0.000529477 -0.002063325
21 1 0.018486276 -0.009657973 0.032783748
-------------------------------------------------------------------
Cartesian Forces: Max 0.032783748 RMS 0.008261390
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.038759732 RMS 0.004869615
Search for a local minimum.
Step number 4 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
DE= -2.34D-02 DEPred=-3.51D-02 R= 6.68D-01
TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7887D+00
Trust test= 6.68D-01 RLast= 5.96D-01 DXMaxT set to 8.49D-01
ITU= 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00318 0.00376 0.00513 0.00824
Eigenvalues --- 0.01364 0.02815 0.03188 0.04080 0.04149
Eigenvalues --- 0.04845 0.04903 0.05073 0.05516 0.05586
Eigenvalues --- 0.05666 0.05717 0.06128 0.06533 0.07019
Eigenvalues --- 0.07452 0.07872 0.08278 0.11619 0.11939
Eigenvalues --- 0.13878 0.15693 0.15854 0.15960 0.16000
Eigenvalues --- 0.16025 0.16054 0.16299 0.19398 0.22019
Eigenvalues --- 0.23735 0.25202 0.26294 0.27769 0.29061
Eigenvalues --- 0.29862 0.32274 0.33427 0.33564 0.33635
Eigenvalues --- 0.33790 0.33859 0.33897 0.33937 0.34114
Eigenvalues --- 0.34512 0.34757 0.35107 0.41480 0.43981
Eigenvalues --- 0.48032 0.65602
RFO step: Lambda=-6.18509683D-03 EMin= 2.30292412D-03
Quartic linear search produced a step of -0.18049.
Iteration 1 RMS(Cart)= 0.03836454 RMS(Int)= 0.00064773
Iteration 2 RMS(Cart)= 0.00070344 RMS(Int)= 0.00035111
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00035111
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88701 -0.00021 -0.00374 0.00512 0.00139 2.88840
R2 2.70966 -0.01162 -0.00940 -0.02532 -0.03491 2.67475
R3 2.86543 -0.00059 -0.00480 0.00313 -0.00167 2.86377
R4 2.07101 -0.00447 -0.00477 -0.00838 -0.01315 2.05786
R5 2.86990 0.00019 0.00794 -0.00220 0.00596 2.87586
R6 2.04684 0.00422 -0.00639 0.01951 0.01312 2.05996
R7 2.05033 -0.00321 -0.00283 -0.00578 -0.00861 2.04172
R8 2.91220 -0.00759 -0.00210 -0.01963 -0.02164 2.89056
R9 2.69820 -0.01448 -0.02826 0.00285 -0.02542 2.67279
R10 2.04629 -0.00147 -0.00420 0.00269 -0.00151 2.04478
R11 2.68495 -0.00414 -0.00193 -0.01166 -0.01373 2.67122
R12 2.91107 -0.00903 -0.00291 -0.02848 -0.03140 2.87967
R13 2.05549 -0.00138 -0.00442 0.00113 -0.00330 2.05219
R14 2.05469 -0.00089 -0.00353 0.00154 -0.00198 2.05270
R15 2.05123 -0.00130 -0.00327 -0.00024 -0.00351 2.04773
R16 2.05506 -0.00213 -0.00340 -0.00171 -0.00510 2.04996
R17 2.04155 0.00070 -0.00733 0.01143 0.00411 2.04566
R18 2.65618 -0.00568 -0.00631 -0.00438 -0.01069 2.64549
R19 2.06540 -0.00245 -0.00237 -0.00364 -0.00601 2.05939
R20 1.86320 -0.03876 -0.03585 -0.03158 -0.06743 1.79577
R21 1.80896 -0.01116 -0.01181 -0.00668 -0.01849 1.79047
A1 1.84672 -0.00624 -0.00934 -0.02932 -0.03847 1.80826
A2 2.01209 0.00383 0.01011 0.00063 0.01008 2.02217
A3 1.91061 0.00129 0.00261 0.01379 0.01641 1.92702
A4 1.93563 0.00074 0.00540 -0.01955 -0.01437 1.92126
A5 1.86091 0.00253 0.00026 0.02458 0.02494 1.88586
A6 1.89205 -0.00215 -0.00936 0.01162 0.00214 1.89418
A7 1.75551 0.00525 0.00841 0.01689 0.02463 1.78014
A8 1.86922 -0.00004 -0.01001 0.03917 0.02781 1.89703
A9 2.03656 -0.00240 -0.00065 -0.03366 -0.03490 2.00167
A10 1.85119 0.00194 -0.00863 0.04736 0.03754 1.88872
A11 2.06521 -0.00560 0.00519 -0.06789 -0.06295 2.00226
A12 1.87060 0.00154 0.00279 0.01365 0.01774 1.88834
A13 1.78177 -0.00783 -0.00961 -0.03344 -0.04305 1.73873
A14 1.96691 0.00233 0.02822 -0.01958 0.00892 1.97583
A15 1.98876 0.00250 0.00976 -0.01239 -0.00346 1.98530
A16 1.92617 0.00327 -0.00265 0.02155 0.01882 1.94499
A17 1.98487 0.00225 0.00351 -0.00033 0.00279 1.98766
A18 1.82005 -0.00207 -0.02734 0.04301 0.01605 1.83610
A19 1.82142 0.00369 -0.00135 0.01660 0.01526 1.83667
A20 2.02583 -0.00416 0.00333 -0.02719 -0.02387 2.00197
A21 1.92764 -0.00225 0.00394 -0.02214 -0.01779 1.90984
A22 1.93797 -0.00111 -0.01045 0.00602 -0.00426 1.93371
A23 1.90636 -0.00164 0.01432 -0.03189 -0.01753 1.88883
A24 1.84397 0.00524 -0.00867 0.05465 0.04586 1.88982
A25 1.93574 0.00370 0.00988 0.00724 0.01694 1.95268
A26 1.90742 0.00224 -0.00198 0.01654 0.01454 1.92196
A27 1.92455 0.00114 0.00364 0.00069 0.00431 1.92886
A28 1.94456 -0.00209 0.00167 -0.01166 -0.00996 1.93460
A29 1.89695 -0.00129 -0.00057 -0.00413 -0.00478 1.89217
A30 1.89842 -0.00013 -0.00062 -0.00084 -0.00143 1.89699
A31 1.89114 0.00009 -0.00226 -0.00068 -0.00292 1.88822
A32 1.95374 -0.00199 0.00539 -0.02147 -0.01620 1.93754
A33 1.94172 0.00363 0.00520 0.01082 0.01604 1.95775
A34 1.90796 -0.00194 -0.00004 -0.01127 -0.01148 1.89649
A35 1.84436 -0.00067 -0.00837 0.01186 0.00365 1.84801
A36 1.88644 0.00088 0.00001 -0.00261 -0.00273 1.88370
A37 1.92834 0.00010 -0.00271 0.01335 0.01070 1.93904
A38 1.93346 -0.00474 0.00347 -0.01511 -0.01164 1.92182
A39 1.92155 -0.00189 -0.00535 0.00115 -0.00420 1.91735
D1 -0.56433 -0.00247 0.00126 -0.03861 -0.03725 -0.60157
D2 1.36619 0.00172 -0.00822 0.03223 0.02467 1.39086
D3 -2.82209 0.00214 -0.01238 0.05784 0.04540 -2.77668
D4 -2.71015 -0.00123 -0.00498 0.00788 0.00273 -2.70742
D5 -0.77964 0.00297 -0.01447 0.07872 0.06464 -0.71500
D6 1.31527 0.00338 -0.01862 0.10433 0.08538 1.40065
D7 1.43490 -0.00216 -0.00205 -0.01874 -0.02092 1.41398
D8 -2.91777 0.00204 -0.01154 0.05210 0.04099 -2.87678
D9 -0.82286 0.00245 -0.01570 0.07771 0.06173 -0.76113
D10 0.20892 0.00096 -0.00589 0.03066 0.02439 0.23331
D11 2.40253 0.00196 0.00356 -0.00049 0.00361 2.40615
D12 -1.82423 0.00127 -0.00465 0.01739 0.01296 -1.81127
D13 -1.07734 -0.00243 -0.00025 -0.03207 -0.03243 -1.10977
D14 3.12171 -0.00294 -0.00052 -0.03769 -0.03837 3.08333
D15 1.02106 -0.00244 -0.00127 -0.02963 -0.03105 0.99001
D16 3.10805 0.00248 0.00034 0.02115 0.02159 3.12964
D17 1.02391 0.00198 0.00007 0.01553 0.01565 1.03956
D18 -1.07674 0.00247 -0.00069 0.02359 0.02297 -1.05376
D19 1.07068 0.00028 0.00271 -0.00448 -0.00168 1.06901
D20 -1.01346 -0.00023 0.00244 -0.01010 -0.00762 -1.02108
D21 -3.11411 0.00027 0.00169 -0.00204 -0.00029 -3.11440
D22 0.68678 0.00128 0.00290 0.02472 0.02774 0.71451
D23 -1.37928 0.00095 -0.00128 0.02822 0.02684 -1.35245
D24 2.83437 0.00015 0.00581 -0.00481 0.00161 2.83597
D25 -1.25772 -0.00130 0.01350 -0.03917 -0.02632 -1.28404
D26 2.95941 -0.00163 0.00932 -0.03567 -0.02723 2.93218
D27 0.88987 -0.00242 0.01641 -0.06870 -0.05245 0.83742
D28 2.92600 -0.00122 0.01347 -0.05055 -0.03677 2.88923
D29 0.85994 -0.00155 0.00930 -0.04704 -0.03767 0.82227
D30 -1.20959 -0.00235 0.01638 -0.08008 -0.06290 -1.27249
D31 -0.58564 0.00054 -0.00172 -0.00285 -0.00487 -0.59051
D32 1.55297 -0.00068 -0.01395 0.00042 -0.01376 1.53921
D33 -2.63241 0.00152 -0.01999 0.03595 0.01586 -2.61656
D34 1.50918 0.00043 0.02444 -0.03414 -0.00996 1.49923
D35 -2.63540 -0.00079 0.01220 -0.03087 -0.01885 -2.65424
D36 -0.53759 0.00141 0.00617 0.00466 0.01077 -0.52682
D37 -2.73586 0.00148 -0.00903 0.03469 0.02559 -2.71027
D38 -0.59725 0.00025 -0.02126 0.03796 0.01670 -0.58055
D39 1.50055 0.00245 -0.02730 0.07349 0.04632 1.54687
D40 1.00301 -0.00253 -0.00372 0.01530 0.01087 1.01387
D41 -0.97640 0.00374 -0.00708 0.05468 0.04720 -0.92920
D42 -3.11444 0.00053 0.00441 0.01758 0.02312 -3.09132
D43 0.23614 0.00071 0.00796 -0.01256 -0.00483 0.23131
D44 -1.95895 0.00403 0.01063 0.00623 0.01692 -1.94203
D45 2.29755 -0.00072 0.01927 -0.04463 -0.02581 2.27173
D46 -1.05129 -0.00032 0.00183 0.01170 0.01330 -1.03798
D47 -3.11045 -0.00057 0.00533 0.00362 0.00885 -3.10159
D48 1.03832 -0.00177 0.00532 -0.01266 -0.00738 1.03093
D49 1.02473 0.00074 -0.00558 0.01896 0.01338 1.03811
D50 -1.03443 0.00049 -0.00208 0.01089 0.00893 -1.02550
D51 3.11433 -0.00071 -0.00209 -0.00540 -0.00730 3.10703
D52 3.08954 0.00128 0.00129 0.01619 0.01739 3.10693
D53 1.03038 0.00102 0.00479 0.00811 0.01294 1.04332
D54 -1.10405 -0.00017 0.00478 -0.00817 -0.00329 -1.10734
D55 -1.06177 -0.00011 0.00037 0.00307 0.00344 -1.05833
D56 3.09729 0.00066 -0.00371 0.01551 0.01165 3.10894
D57 1.06083 -0.00005 0.00195 0.00527 0.00737 1.06820
Item Value Threshold Converged?
Maximum Force 0.038760 0.000450 NO
RMS Force 0.004870 0.000300 NO
Maximum Displacement 0.135808 0.001800 NO
RMS Displacement 0.038499 0.001200 NO
Predicted change in Energy=-4.897190D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.102359 -5.032703 2.009931
2 6 0 7.514418 -4.861517 3.471825
3 6 0 6.704630 -5.951853 4.158415
4 6 0 6.869135 -7.075887 3.134104
5 8 0 6.916287 -6.429605 1.877834
6 6 0 8.099484 -4.540942 0.980140
7 1 0 8.571372 -5.110159 3.568279
8 1 0 7.363806 -3.868404 3.869792
9 6 0 8.100646 -7.949558 3.339565
10 1 0 8.233689 -3.467031 1.073041
11 1 0 7.748043 -4.756542 -0.021965
12 1 0 9.061549 -5.024256 1.112852
13 1 0 6.145858 -4.545933 1.825474
14 8 0 5.344025 -5.608180 4.334787
15 1 0 9.007210 -7.359863 3.292173
16 8 0 8.226902 -8.926883 2.345226
17 1 0 8.046051 -8.401884 4.329538
18 1 0 5.991106 -7.714620 3.154651
19 1 0 7.470191 -9.496948 2.356367
20 1 0 7.063997 -6.204256 5.147346
21 1 0 4.944241 -5.414975 3.494624
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.528473 0.000000
3 C 2.370445 1.521840 0.000000
4 C 2.343664 2.331069 1.529617 0.000000
5 O 1.415418 2.314621 2.339679 1.413548 0.000000
6 C 1.515439 2.579450 3.746695 3.546726 2.402678
7 H 2.142999 1.090082 2.131064 2.636325 2.708847
8 H 2.209758 1.080433 2.204218 3.327745 3.275351
9 C 3.357461 3.145974 2.571031 1.523856 2.418599
10 H 2.146858 2.866375 4.246398 4.374224 3.340672
11 H 2.149831 3.503165 4.471360 4.014052 2.664619
12 H 2.154819 2.825748 3.961181 3.619576 2.676257
13 H 1.088973 2.164028 2.780549 2.938759 2.035810
14 O 2.971173 2.452104 1.414378 2.433467 3.030407
15 H 3.269292 2.915894 2.834562 2.162636 2.690296
16 O 4.067144 4.278324 3.802074 2.427354 2.858770
17 H 4.197917 3.681373 2.798454 2.138332 3.343218
18 H 3.120568 3.249812 2.150351 1.085972 2.034081
19 H 4.492750 4.767958 4.049834 2.612983 3.153473
20 H 3.349236 2.193900 1.082051 2.202466 3.280596
21 H 2.647248 2.629191 1.956484 2.567843 2.744531
6 7 8 9 10
6 C 0.000000
7 H 2.691682 0.000000
8 H 3.056733 1.758147 0.000000
9 C 4.145546 2.887227 4.180896 0.000000
10 H 1.086244 3.006678 2.956283 5.024727 0.000000
11 H 1.083610 3.700374 4.010262 4.649684 1.760037
12 H 1.084791 2.505350 3.437884 3.799865 1.764054
13 H 2.128678 3.039545 2.474202 4.206938 2.467635
14 O 4.470482 3.354299 2.706022 3.751197 4.855272
15 H 3.757097 2.308107 3.901885 1.082517 4.547199
16 O 4.595234 4.022674 5.353265 1.399934 5.606111
17 H 5.111574 3.419201 4.607523 1.089782 5.915467
18 H 4.387025 3.689455 4.145976 2.130622 5.234911
19 H 5.181892 4.682441 5.829432 1.938703 6.212065
20 H 4.604829 2.441859 2.679223 2.718233 5.045843
21 H 4.128211 3.640662 2.896020 4.051055 4.525375
11 12 13 14 15
11 H 0.000000
12 H 1.756353 0.000000
13 H 2.454462 3.039387 0.000000
14 O 5.048354 4.953970 2.840415 0.000000
15 H 4.398442 3.194911 4.272790 4.192178 0.000000
16 O 4.819195 4.176826 4.877869 4.825259 1.990261
17 H 5.684444 4.773539 4.974879 3.886612 1.756633
18 H 4.682728 4.564496 3.439656 2.499705 3.040007
19 H 5.310848 4.907517 5.152499 4.853581 2.793795
20 H 5.411614 4.654004 3.824636 1.993455 2.924580
21 H 4.545464 4.772601 2.232752 0.950279 4.509023
16 17 18 19 20
16 O 0.000000
17 H 2.060539 0.000000
18 H 2.668995 2.464851 0.000000
19 H 0.947475 2.328987 2.449825 0.000000
20 H 4.076386 2.542206 2.720869 4.335479 0.000000
21 H 4.942719 4.386335 2.549485 4.933412 2.801396
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.303435 0.678182 -0.270719
2 6 0 -1.245069 -0.273814 0.923654
3 6 0 -0.306458 -1.359413 0.417217
4 6 0 0.728547 -0.489324 -0.297933
5 8 0 -0.001567 0.602226 -0.820974
6 6 0 -1.650248 2.118496 0.048300
7 1 0 -0.758215 0.237299 1.754326
8 1 0 -2.206533 -0.630415 1.263888
9 6 0 1.870878 -0.002532 0.585383
10 1 0 -2.653862 2.178921 0.459437
11 1 0 -1.610372 2.726187 -0.847988
12 1 0 -0.953664 2.532634 0.769432
13 1 0 -2.006803 0.309783 -1.015983
14 8 0 -0.928915 -2.262124 -0.476162
15 1 0 1.497535 0.587117 1.412892
16 8 0 2.757660 0.829331 -0.108475
17 1 0 2.387047 -0.869492 0.997178
18 1 0 1.153443 -1.043418 -1.129665
19 1 0 3.142260 0.356083 -0.833615
20 1 0 0.108385 -1.977851 1.202248
21 1 0 -1.281926 -1.791885 -1.222679
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9475873 1.4551617 0.9901583
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 510.5913133499 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.21D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999987 -0.000970 -0.004101 0.002776 Ang= -0.58 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.747181192 A.U. after 11 cycles
NFock= 11 Conv=0.94D-08 -V/T= 2.0012
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 0.001104906 -0.002212897 0.002139221
2 6 0.005134137 0.002677459 0.000066790
3 6 -0.005810973 0.001827491 -0.001518529
4 6 -0.002789660 -0.003644830 -0.001424193
5 8 -0.000711210 -0.002234708 -0.000272897
6 6 0.000783612 0.000748529 0.000245038
7 1 -0.001960875 0.003581556 0.000372497
8 1 -0.003087656 0.001100890 0.000688969
9 6 -0.001378134 -0.001517107 -0.001231490
10 1 0.000177422 -0.000002785 -0.000507781
11 1 -0.000223873 -0.000190127 -0.000008735
12 1 -0.000393736 -0.000228672 0.000348565
13 1 0.000279833 0.001674328 0.000594458
14 8 0.006501333 0.000432660 -0.001315255
15 1 -0.000909210 -0.000527426 -0.000102116
16 8 0.001269449 0.000500179 0.001996496
17 1 0.000599994 -0.000491085 -0.000046983
18 1 -0.000592479 -0.000279868 -0.000722324
19 1 -0.000033085 0.000558891 -0.000012365
20 1 0.000617163 -0.000386765 -0.001706570
21 1 0.001423041 -0.001385713 0.002417204
-------------------------------------------------------------------
Cartesian Forces: Max 0.006501333 RMS 0.001857967
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.007717266 RMS 0.001352720
Search for a local minimum.
Step number 5 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
DE= -4.65D-03 DEPred=-4.90D-03 R= 9.49D-01
TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4270D+00 8.2951D-01
Trust test= 9.49D-01 RLast= 2.77D-01 DXMaxT set to 8.49D-01
ITU= 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00318 0.00375 0.00522 0.00785
Eigenvalues --- 0.01364 0.02874 0.03361 0.04119 0.04174
Eigenvalues --- 0.04777 0.05186 0.05412 0.05548 0.05615
Eigenvalues --- 0.05653 0.05767 0.05967 0.06738 0.07073
Eigenvalues --- 0.07447 0.07955 0.08313 0.11560 0.11707
Eigenvalues --- 0.13934 0.15266 0.15716 0.15896 0.16002
Eigenvalues --- 0.16017 0.16052 0.16358 0.19232 0.21760
Eigenvalues --- 0.24138 0.25797 0.26533 0.27677 0.29058
Eigenvalues --- 0.29626 0.33306 0.33336 0.33453 0.33602
Eigenvalues --- 0.33791 0.33853 0.33899 0.33988 0.34239
Eigenvalues --- 0.34723 0.34827 0.35656 0.41414 0.45972
Eigenvalues --- 0.47347 0.58118
RFO step: Lambda=-3.26197230D-03 EMin= 2.29945009D-03
Quartic linear search produced a step of 0.01429.
Iteration 1 RMS(Cart)= 0.05701160 RMS(Int)= 0.00183404
Iteration 2 RMS(Cart)= 0.00223380 RMS(Int)= 0.00027556
Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00027555
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027555
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88840 -0.00063 0.00002 -0.00707 -0.00689 2.88151
R2 2.67475 0.00388 -0.00050 0.00441 0.00427 2.67902
R3 2.86377 0.00028 -0.00002 0.00072 0.00069 2.86446
R4 2.05786 0.00040 -0.00019 0.00729 0.00711 2.06497
R5 2.87586 0.00150 0.00009 -0.00104 -0.00119 2.87467
R6 2.05996 -0.00269 0.00019 -0.00483 -0.00464 2.05532
R7 2.04172 0.00170 -0.00012 0.00376 0.00364 2.04536
R8 2.89056 0.00285 -0.00031 0.00415 0.00352 2.89408
R9 2.67279 -0.00772 -0.00036 -0.03431 -0.03468 2.63811
R10 2.04478 -0.00126 -0.00002 -0.00410 -0.00412 2.04066
R11 2.67122 -0.00060 -0.00020 -0.00994 -0.01007 2.66115
R12 2.87967 0.00056 -0.00045 -0.00342 -0.00387 2.87580
R13 2.05219 0.00063 -0.00005 0.00174 0.00169 2.05388
R14 2.05270 -0.00002 -0.00003 -0.00005 -0.00008 2.05263
R15 2.04773 0.00012 -0.00005 -0.00002 -0.00007 2.04765
R16 2.04996 -0.00020 -0.00007 -0.00119 -0.00126 2.04870
R17 2.04566 -0.00104 0.00006 -0.00187 -0.00181 2.04385
R18 2.64549 -0.00204 -0.00015 -0.00641 -0.00656 2.63893
R19 2.05939 0.00013 -0.00009 -0.00042 -0.00050 2.05889
R20 1.79577 -0.00302 -0.00096 -0.01469 -0.01565 1.78011
R21 1.79047 -0.00031 -0.00026 -0.00259 -0.00285 1.78761
A1 1.80826 0.00226 -0.00055 0.02492 0.02401 1.83227
A2 2.02217 -0.00124 0.00014 -0.00819 -0.00777 2.01441
A3 1.92702 -0.00069 0.00023 -0.01177 -0.01174 1.91528
A4 1.92126 -0.00032 -0.00021 -0.00658 -0.00674 1.91453
A5 1.88586 -0.00078 0.00036 0.00605 0.00666 1.89251
A6 1.89418 0.00079 0.00003 -0.00259 -0.00278 1.89141
A7 1.78014 -0.00275 0.00035 -0.00224 -0.00350 1.77664
A8 1.89703 0.00047 0.00040 0.01116 0.01160 1.90863
A9 2.00167 0.00125 -0.00050 -0.00666 -0.00699 1.99467
A10 1.88872 0.00126 0.00054 0.02948 0.03048 1.91920
A11 2.00226 0.00042 -0.00090 -0.02695 -0.02766 1.97460
A12 1.88834 -0.00063 0.00025 -0.00099 -0.00067 1.88766
A13 1.73873 0.00339 -0.00061 0.04388 0.04241 1.78113
A14 1.97583 -0.00181 0.00013 -0.01124 -0.01134 1.96449
A15 1.98530 -0.00067 -0.00005 -0.01585 -0.01542 1.96988
A16 1.94499 -0.00052 0.00027 -0.00130 -0.00081 1.94418
A17 1.98766 -0.00102 0.00004 -0.01364 -0.01315 1.97451
A18 1.83610 0.00053 0.00023 -0.00176 -0.00195 1.83415
A19 1.83667 -0.00197 0.00022 -0.00574 -0.00612 1.83055
A20 2.00197 -0.00056 -0.00034 -0.01490 -0.01480 1.98716
A21 1.90984 0.00132 -0.00025 0.00828 0.00808 1.91793
A22 1.93371 0.00181 -0.00006 0.01068 0.01059 1.94430
A23 1.88883 0.00013 -0.00025 -0.00202 -0.00196 1.88686
A24 1.88982 -0.00068 0.00066 0.00406 0.00455 1.89437
A25 1.95268 -0.00008 0.00024 0.00950 0.00884 1.96151
A26 1.92196 0.00097 0.00021 0.01016 0.01037 1.93234
A27 1.92886 -0.00042 0.00006 -0.00249 -0.00245 1.92641
A28 1.93460 -0.00084 -0.00014 -0.00811 -0.00826 1.92634
A29 1.89217 -0.00018 -0.00007 -0.00068 -0.00076 1.89141
A30 1.89699 0.00007 -0.00002 0.00141 0.00141 1.89840
A31 1.88822 0.00040 -0.00004 -0.00026 -0.00034 1.88789
A32 1.93754 -0.00067 -0.00023 -0.00678 -0.00700 1.93054
A33 1.95775 0.00228 0.00023 0.01359 0.01380 1.97156
A34 1.89649 0.00018 -0.00016 0.00151 0.00132 1.89780
A35 1.84801 -0.00082 0.00005 -0.00357 -0.00349 1.84451
A36 1.88370 0.00006 -0.00004 -0.00270 -0.00276 1.88095
A37 1.93904 -0.00115 0.00015 -0.00287 -0.00277 1.93628
A38 1.92182 -0.00070 -0.00017 -0.01451 -0.01467 1.90715
A39 1.91735 -0.00053 -0.00006 -0.00444 -0.00450 1.91285
D1 -0.60157 0.00096 -0.00053 0.06618 0.06544 -0.53613
D2 1.39086 0.00128 0.00035 0.10255 0.10277 1.49362
D3 -2.77668 0.00166 0.00065 0.10506 0.10575 -2.67094
D4 -2.70742 0.00047 0.00004 0.06144 0.06135 -2.64608
D5 -0.71500 0.00079 0.00092 0.09780 0.09867 -0.61633
D6 1.40065 0.00117 0.00122 0.10032 0.10165 1.50230
D7 1.41398 0.00094 -0.00030 0.08108 0.08048 1.49446
D8 -2.87678 0.00126 0.00059 0.11745 0.11781 -2.75898
D9 -0.76113 0.00164 0.00088 0.11997 0.12079 -0.64035
D10 0.23331 0.00069 0.00035 -0.01723 -0.01722 0.21609
D11 2.40615 0.00041 0.00005 -0.01541 -0.01556 2.39059
D12 -1.81127 0.00072 0.00019 -0.01869 -0.01882 -1.83010
D13 -1.10977 0.00097 -0.00046 0.00838 0.00782 -1.10195
D14 3.08333 0.00083 -0.00055 0.00431 0.00366 3.08699
D15 0.99001 0.00115 -0.00044 0.01155 0.01098 1.00099
D16 3.12964 -0.00090 0.00031 -0.01360 -0.01312 3.11652
D17 1.03956 -0.00104 0.00022 -0.01767 -0.01728 1.02228
D18 -1.05376 -0.00072 0.00033 -0.01043 -0.00996 -1.06372
D19 1.06901 -0.00024 -0.00002 -0.01560 -0.01567 1.05334
D20 -1.02108 -0.00038 -0.00011 -0.01967 -0.01983 -1.04091
D21 -3.11440 -0.00006 -0.00000 -0.01244 -0.01251 -3.12691
D22 0.71451 -0.00091 0.00040 -0.07661 -0.07644 0.63808
D23 -1.35245 -0.00150 0.00038 -0.09574 -0.09531 -1.44775
D24 2.83597 -0.00034 0.00002 -0.07304 -0.07323 2.76274
D25 -1.28404 -0.00066 -0.00038 -0.09939 -0.09991 -1.38395
D26 2.93218 -0.00125 -0.00039 -0.11851 -0.11878 2.81341
D27 0.83742 -0.00009 -0.00075 -0.09581 -0.09670 0.74072
D28 2.88923 -0.00105 -0.00053 -0.10198 -0.10262 2.78661
D29 0.82227 -0.00164 -0.00054 -0.12111 -0.12149 0.70078
D30 -1.27249 -0.00048 -0.00090 -0.09841 -0.09941 -1.37191
D31 -0.59051 0.00069 -0.00007 0.06352 0.06375 -0.52675
D32 1.53921 0.00122 -0.00020 0.06380 0.06382 1.60304
D33 -2.61656 0.00095 0.00023 0.06495 0.06545 -2.55111
D34 1.49923 0.00025 -0.00014 0.07411 0.07410 1.57332
D35 -2.65424 0.00078 -0.00027 0.07438 0.07417 -2.58008
D36 -0.52682 0.00051 0.00015 0.07554 0.07579 -0.45103
D37 -2.71027 -0.00014 0.00037 0.06146 0.06204 -2.64822
D38 -0.58055 0.00039 0.00024 0.06174 0.06211 -0.51844
D39 1.54687 0.00012 0.00066 0.06289 0.06374 1.61061
D40 1.01387 0.00188 0.00016 0.09924 0.09886 1.11273
D41 -0.92920 -0.00093 0.00067 0.05237 0.05356 -0.87564
D42 -3.09132 0.00028 0.00033 0.07101 0.07136 -3.01996
D43 0.23131 -0.00128 -0.00007 -0.03306 -0.03288 0.19843
D44 -1.94203 -0.00039 0.00024 -0.01745 -0.01703 -1.95907
D45 2.27173 -0.00069 -0.00037 -0.02737 -0.02759 2.24414
D46 -1.03798 0.00093 0.00019 0.02017 0.02059 -1.01739
D47 -3.10159 0.00092 0.00013 0.02031 0.02071 -3.08089
D48 1.03093 0.00072 -0.00011 0.01378 0.01391 1.04484
D49 1.03811 -0.00067 0.00019 0.01032 0.01018 1.04830
D50 -1.02550 -0.00069 0.00013 0.01047 0.01030 -1.01520
D51 3.10703 -0.00088 -0.00010 0.00393 0.00350 3.11053
D52 3.10693 0.00011 0.00025 0.01656 0.01687 3.12380
D53 1.04332 0.00010 0.00018 0.01671 0.01698 1.06030
D54 -1.10734 -0.00009 -0.00005 0.01017 0.01018 -1.09716
D55 -1.05833 -0.00014 0.00005 0.00904 0.00909 -1.04924
D56 3.10894 -0.00012 0.00017 0.01179 0.01196 3.12089
D57 1.06820 0.00087 0.00011 0.01854 0.01864 1.08684
Item Value Threshold Converged?
Maximum Force 0.007717 0.000450 NO
RMS Force 0.001353 0.000300 NO
Maximum Displacement 0.304709 0.001800 NO
RMS Displacement 0.056944 0.001200 NO
Predicted change in Energy=-2.057962D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.105457 -5.026149 2.000679
2 6 0 7.486004 -4.812440 3.461712
3 6 0 6.740416 -5.947890 4.146493
4 6 0 6.863155 -7.076683 3.118783
5 8 0 6.919339 -6.425594 1.871381
6 6 0 8.126473 -4.550725 0.986201
7 1 0 8.558695 -4.948914 3.578501
8 1 0 7.225759 -3.836774 3.851393
9 6 0 8.073649 -7.974034 3.331784
10 1 0 8.263367 -3.475311 1.053888
11 1 0 7.799885 -4.790815 -0.018698
12 1 0 9.081259 -5.035306 1.156171
13 1 0 6.154633 -4.530272 1.790662
14 8 0 5.404144 -5.634248 4.401245
15 1 0 8.986803 -7.395275 3.300825
16 8 0 8.210552 -8.948462 2.340898
17 1 0 8.002103 -8.429756 4.318823
18 1 0 5.968274 -7.693204 3.138067
19 1 0 7.443462 -9.501946 2.332033
20 1 0 7.157640 -6.203440 5.109165
21 1 0 4.953931 -5.504761 3.583996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.524829 0.000000
3 C 2.363764 1.521208 0.000000
4 C 2.348097 2.373255 1.531479 0.000000
5 O 1.417676 2.335065 2.331598 1.408220 0.000000
6 C 1.515806 2.570380 3.722992 3.538975 2.399136
7 H 2.146483 1.087627 2.150978 2.759275 2.789684
8 H 2.203231 1.082360 2.186196 3.341439 3.273581
9 C 3.376279 3.218367 2.558617 1.521809 2.421337
10 H 2.154592 2.861787 4.242314 4.381126 3.343483
11 H 2.148371 3.494602 4.450855 3.993300 2.649578
12 H 2.148737 2.812477 3.905686 3.597089 2.668019
13 H 1.092734 2.155128 2.811178 2.958060 2.045369
14 O 3.004491 2.427392 1.396027 2.419513 3.053237
15 H 3.292811 2.991541 2.802915 2.155115 2.694068
16 O 4.089196 4.346018 3.798014 2.433955 2.872723
17 H 4.214535 3.753129 2.789483 2.137313 3.343503
18 H 3.114486 3.272164 2.158529 1.086868 2.028756
19 H 4.500756 4.823842 4.051895 2.614886 3.154496
20 H 3.324368 2.181011 1.079870 2.193376 3.254134
21 H 2.713859 2.627862 1.924655 2.516446 2.764745
6 7 8 9 10
6 C 0.000000
7 H 2.658080 0.000000
8 H 3.087124 1.757283 0.000000
9 C 4.150132 3.073677 4.255094 0.000000
10 H 1.086203 2.938094 3.005548 5.046118 0.000000
11 H 1.083571 3.679759 4.027086 4.629639 1.759490
12 H 1.084124 2.479560 3.484764 3.792715 1.764367
13 H 2.129726 3.025086 2.423812 4.232868 2.470332
14 O 4.499736 3.331333 2.617543 3.707371 4.903158
15 H 3.766844 2.499012 4.008407 1.081559 4.575828
16 O 4.602430 4.201101 5.420403 1.396463 5.622683
17 H 5.115537 3.601963 4.681526 1.089517 5.939241
18 H 4.377617 3.799394 4.118514 2.132838 5.234680
19 H 5.176134 4.850518 5.869414 1.931619 6.215000
20 H 4.546311 2.424815 2.680996 2.670797 5.011047
21 H 4.209959 3.647372 2.831058 3.986673 4.633841
11 12 13 14 15
11 H 0.000000
12 H 1.755566 0.000000
13 H 2.459374 3.036903 0.000000
14 O 5.097730 4.940689 2.932088 0.000000
15 H 4.383061 3.190285 4.302327 4.140964 0.000000
16 O 4.798163 4.180251 4.904076 4.806763 1.984041
17 H 5.665410 4.763322 5.001072 3.817204 1.753883
18 H 4.663028 4.547858 3.443017 2.480557 3.037560
19 H 5.277095 4.900602 5.164465 4.837307 2.785412
20 H 5.357516 4.548738 3.849413 1.974811 2.834855
21 H 4.646351 4.811399 2.367987 0.941995 4.462991
16 17 18 19 20
16 O 0.000000
17 H 2.055406 0.000000
18 H 2.690532 2.464377 0.000000
19 H 0.945965 2.325726 2.469295 0.000000
20 H 4.038202 2.508833 2.742119 4.321376 0.000000
21 H 4.899995 4.287997 2.452963 4.872645 2.769590
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.317987 0.672757 -0.290388
2 6 0 -1.315467 -0.310307 0.875237
3 6 0 -0.296266 -1.339944 0.411393
4 6 0 0.734941 -0.466838 -0.309528
5 8 0 -0.002932 0.619808 -0.817296
6 6 0 -1.668183 2.103798 0.066201
7 1 0 -0.954850 0.192227 1.769857
8 1 0 -2.283667 -0.740299 1.097041
9 6 0 1.874131 0.004115 0.582858
10 1 0 -2.682890 2.167174 0.448548
11 1 0 -1.592247 2.739773 -0.807810
12 1 0 -0.987101 2.482387 0.819938
13 1 0 -2.012955 0.329893 -1.060798
14 8 0 -0.848843 -2.290656 -0.448664
15 1 0 1.491560 0.566733 1.423614
16 8 0 2.761064 0.860855 -0.072472
17 1 0 2.394531 -0.868652 0.975933
18 1 0 1.156955 -1.011007 -1.150400
19 1 0 3.144865 0.414374 -0.812878
20 1 0 0.125523 -1.909427 1.226195
21 1 0 -1.141047 -1.864714 -1.236411
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9469348 1.4534547 0.9828448
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 510.4509199807 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.17D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999950 -0.002770 0.006330 -0.007216 Ang= -1.14 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.748567211 A.U. after 11 cycles
NFock= 11 Conv=0.66D-08 -V/T= 2.0010
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 -0.002335739 0.002737683 -0.003271488
2 6 0.004725350 -0.001613080 -0.001151760
3 6 0.002558739 -0.002843277 0.005822985
4 6 0.000699921 0.001274503 -0.000117494
5 8 0.000934493 0.000965552 -0.002988477
6 6 0.000292388 -0.000387834 -0.000975490
7 1 -0.000714023 0.000522901 0.000970319
8 1 -0.001761826 -0.000507758 -0.000171454
9 6 0.001046917 -0.000348330 -0.000489059
10 1 -0.000221115 -0.000123120 0.000289258
11 1 0.000003353 -0.000060417 -0.000217709
12 1 0.000449996 -0.000100205 -0.000027582
13 1 0.001364028 -0.001695429 0.000375629
14 8 -0.002917752 0.001896365 0.005871748
15 1 0.000062822 0.000889335 0.000322080
16 8 0.000927930 0.000075625 0.000027935
17 1 -0.000044506 -0.000100210 0.000278957
18 1 -0.000295916 0.000217548 0.000768678
19 1 -0.001220479 -0.001010325 -0.000593930
20 1 0.001673595 -0.001119794 0.000489289
21 1 -0.005228176 0.001330266 -0.005212436
-------------------------------------------------------------------
Cartesian Forces: Max 0.005871748 RMS 0.001939404
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.008642483 RMS 0.001393085
Search for a local minimum.
Step number 6 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
DE= -1.39D-03 DEPred=-2.06D-03 R= 6.73D-01
TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 1.4270D+00 1.4928D+00
Trust test= 6.73D-01 RLast= 4.98D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00229 0.00318 0.00383 0.00517 0.00894
Eigenvalues --- 0.01363 0.02847 0.03317 0.04185 0.04324
Eigenvalues --- 0.04686 0.05218 0.05364 0.05555 0.05613
Eigenvalues --- 0.05678 0.06022 0.06041 0.06755 0.06780
Eigenvalues --- 0.07404 0.07819 0.08391 0.11767 0.11943
Eigenvalues --- 0.13976 0.15464 0.15762 0.15925 0.16003
Eigenvalues --- 0.16024 0.16144 0.16332 0.19359 0.21694
Eigenvalues --- 0.24271 0.25648 0.26459 0.27698 0.29060
Eigenvalues --- 0.29690 0.33337 0.33448 0.33584 0.33723
Eigenvalues --- 0.33827 0.33889 0.33903 0.34124 0.34435
Eigenvalues --- 0.34651 0.34797 0.35419 0.41440 0.46261
Eigenvalues --- 0.48042 0.67628
RFO step: Lambda=-6.03578361D-04 EMin= 2.29426743D-03
Quartic linear search produced a step of -0.11897.
Iteration 1 RMS(Cart)= 0.02011020 RMS(Int)= 0.00024344
Iteration 2 RMS(Cart)= 0.00029488 RMS(Int)= 0.00004072
Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004072
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88151 0.00296 0.00082 0.00729 0.00811 2.88962
R2 2.67902 -0.00100 -0.00051 -0.00264 -0.00320 2.67582
R3 2.86446 0.00077 -0.00008 0.00188 0.00179 2.86625
R4 2.06497 -0.00203 -0.00085 -0.00333 -0.00417 2.06080
R5 2.87467 0.00248 0.00014 0.00720 0.00742 2.88208
R6 2.05532 -0.00067 0.00055 -0.00445 -0.00390 2.05142
R7 2.04536 -0.00010 -0.00043 0.00069 0.00026 2.04562
R8 2.89408 0.00161 -0.00042 0.00710 0.00670 2.90077
R9 2.63811 0.00864 0.00413 0.00852 0.01265 2.65076
R10 2.04066 0.00135 0.00049 0.00143 0.00192 2.04258
R11 2.66115 0.00319 0.00120 0.00383 0.00498 2.66613
R12 2.87580 0.00084 0.00046 0.00231 0.00277 2.87858
R13 2.05388 0.00013 -0.00020 0.00031 0.00010 2.05399
R14 2.05263 -0.00013 0.00001 -0.00081 -0.00080 2.05182
R15 2.04765 0.00021 0.00001 0.00020 0.00021 2.04786
R16 2.04870 0.00044 0.00015 0.00039 0.00054 2.04924
R17 2.04385 0.00052 0.00022 -0.00052 -0.00030 2.04355
R18 2.63893 0.00103 0.00078 -0.00049 0.00029 2.63923
R19 2.05889 0.00030 0.00006 0.00042 0.00048 2.05937
R20 1.78011 0.00720 0.00186 0.00596 0.00782 1.78793
R21 1.78761 0.00159 0.00034 0.00060 0.00094 1.78856
A1 1.83227 -0.00101 -0.00286 0.00111 -0.00173 1.83054
A2 2.01441 0.00096 0.00092 0.00509 0.00599 2.02039
A3 1.91528 0.00010 0.00140 -0.00310 -0.00173 1.91354
A4 1.91453 -0.00014 0.00080 -0.00281 -0.00199 1.91254
A5 1.89251 0.00015 -0.00079 -0.00754 -0.00836 1.88415
A6 1.89141 -0.00011 0.00033 0.00610 0.00644 1.89785
A7 1.77664 0.00206 0.00042 0.00341 0.00391 1.78055
A8 1.90863 -0.00037 -0.00138 0.01518 0.01370 1.92233
A9 1.99467 -0.00041 0.00083 -0.01170 -0.01098 1.98369
A10 1.91920 -0.00019 -0.00363 0.01262 0.00882 1.92803
A11 1.97460 -0.00167 0.00329 -0.02186 -0.01865 1.95595
A12 1.88766 0.00061 0.00008 0.00401 0.00419 1.89185
A13 1.78113 -0.00285 -0.00505 -0.00059 -0.00557 1.77557
A14 1.96449 0.00031 0.00135 -0.01128 -0.00985 1.95464
A15 1.96988 0.00081 0.00183 0.00422 0.00600 1.97587
A16 1.94418 0.00166 0.00010 0.00746 0.00750 1.95167
A17 1.97451 0.00050 0.00156 -0.00464 -0.00311 1.97140
A18 1.83415 -0.00034 0.00023 0.00443 0.00471 1.83885
A19 1.83055 0.00175 0.00073 0.00827 0.00899 1.83954
A20 1.98716 -0.00016 0.00176 -0.00385 -0.00214 1.98503
A21 1.91793 -0.00091 -0.00096 -0.00270 -0.00365 1.91428
A22 1.94430 -0.00131 -0.00126 -0.00372 -0.00492 1.93938
A23 1.88686 -0.00004 0.00023 0.00357 0.00377 1.89063
A24 1.89437 0.00065 -0.00054 -0.00104 -0.00159 1.89278
A25 1.96151 -0.00011 -0.00105 -0.00040 -0.00152 1.96000
A26 1.93234 -0.00059 -0.00123 -0.00146 -0.00270 1.92964
A27 1.92641 0.00015 0.00029 0.00083 0.00113 1.92753
A28 1.92634 0.00029 0.00098 -0.00021 0.00078 1.92712
A29 1.89141 0.00019 0.00009 0.00049 0.00058 1.89199
A30 1.89840 0.00009 -0.00017 0.00040 0.00023 1.89863
A31 1.88789 -0.00012 0.00004 -0.00001 0.00003 1.88792
A32 1.93054 -0.00065 0.00083 -0.00478 -0.00395 1.92659
A33 1.97156 0.00016 -0.00164 0.00525 0.00361 1.97517
A34 1.89780 -0.00007 -0.00016 0.00029 0.00013 1.89794
A35 1.84451 0.00047 0.00042 0.00078 0.00120 1.84572
A36 1.88095 0.00011 0.00033 -0.00108 -0.00076 1.88019
A37 1.93628 -0.00001 0.00033 -0.00082 -0.00049 1.93579
A38 1.90715 0.00372 0.00175 0.01117 0.01291 1.92006
A39 1.91285 0.00090 0.00053 0.00236 0.00289 1.91574
D1 -0.53613 -0.00065 -0.00779 -0.00324 -0.01100 -0.54713
D2 1.49362 0.00001 -0.01223 0.01894 0.00678 1.50040
D3 -2.67094 0.00023 -0.01258 0.02737 0.01477 -2.65617
D4 -2.64608 -0.00033 -0.00730 -0.00354 -0.01083 -2.65691
D5 -0.61633 0.00033 -0.01174 0.01864 0.00695 -0.60937
D6 1.50230 0.00056 -0.01209 0.02708 0.01494 1.51724
D7 1.49446 -0.00097 -0.00958 -0.01290 -0.02245 1.47201
D8 -2.75898 -0.00031 -0.01402 0.00928 -0.00466 -2.76364
D9 -0.64035 -0.00008 -0.01437 0.01771 0.00332 -0.63703
D10 0.21609 -0.00012 0.00205 0.02126 0.02332 0.23941
D11 2.39059 0.00033 0.00185 0.02648 0.02833 2.41892
D12 -1.83010 0.00020 0.00224 0.02783 0.03009 -1.80000
D13 -1.10195 -0.00049 -0.00093 -0.00293 -0.00386 -1.10581
D14 3.08699 -0.00045 -0.00044 -0.00314 -0.00357 3.08342
D15 1.00099 -0.00058 -0.00131 -0.00352 -0.00483 0.99617
D16 3.11652 0.00027 0.00156 -0.00568 -0.00414 3.11238
D17 1.02228 0.00032 0.00206 -0.00589 -0.00385 1.01843
D18 -1.06372 0.00019 0.00118 -0.00627 -0.00510 -1.06882
D19 1.05334 0.00024 0.00186 0.00144 0.00332 1.05666
D20 -1.04091 0.00029 0.00236 0.00123 0.00361 -1.03730
D21 -3.12691 0.00016 0.00149 0.00084 0.00235 -3.12455
D22 0.63808 -0.00004 0.00909 -0.01660 -0.00747 0.63061
D23 -1.44775 -0.00045 0.01134 -0.01966 -0.00836 -1.45611
D24 2.76274 -0.00082 0.00871 -0.02037 -0.01166 2.75109
D25 -1.38395 -0.00058 0.01189 -0.04076 -0.02887 -1.41282
D26 2.81341 -0.00100 0.01413 -0.04383 -0.02977 2.78364
D27 0.74072 -0.00136 0.01150 -0.04454 -0.03306 0.70765
D28 2.78661 -0.00009 0.01221 -0.04008 -0.02779 2.75882
D29 0.70078 -0.00050 0.01445 -0.04314 -0.02868 0.67210
D30 -1.37191 -0.00086 0.01183 -0.04385 -0.03198 -1.40389
D31 -0.52675 0.00021 -0.00758 0.02772 0.02007 -0.50668
D32 1.60304 -0.00030 -0.00759 0.02651 0.01888 1.62192
D33 -2.55111 -0.00024 -0.00779 0.02044 0.01262 -2.53849
D34 1.57332 -0.00028 -0.00882 0.01768 0.00882 1.58214
D35 -2.58008 -0.00079 -0.00882 0.01647 0.00763 -2.57245
D36 -0.45103 -0.00073 -0.00902 0.01040 0.00137 -0.44967
D37 -2.64822 0.00078 -0.00738 0.02540 0.01797 -2.63026
D38 -0.51844 0.00026 -0.00739 0.02419 0.01678 -0.50166
D39 1.61061 0.00032 -0.00758 0.01812 0.01052 1.62112
D40 1.11273 -0.00106 -0.01176 -0.00363 -0.01535 1.09738
D41 -0.87564 0.00125 -0.00637 -0.00067 -0.00706 -0.88270
D42 -3.01996 -0.00009 -0.00849 -0.00214 -0.01066 -3.03062
D43 0.19843 0.00036 0.00391 -0.03035 -0.02655 0.17187
D44 -1.95907 0.00018 0.00203 -0.02886 -0.02690 -1.98596
D45 2.24414 0.00018 0.00328 -0.02762 -0.02440 2.21974
D46 -1.01739 -0.00040 -0.00245 0.02417 0.02172 -0.99566
D47 -3.08089 -0.00065 -0.00246 0.02301 0.02055 -3.06034
D48 1.04484 -0.00070 -0.00165 0.02023 0.01858 1.06343
D49 1.04830 0.00081 -0.00121 0.02955 0.02835 1.07664
D50 -1.01520 0.00056 -0.00123 0.02839 0.02717 -0.98803
D51 3.11053 0.00052 -0.00042 0.02561 0.02521 3.13573
D52 3.12380 0.00039 -0.00201 0.03106 0.02904 -3.13035
D53 1.06030 0.00014 -0.00202 0.02989 0.02786 1.08816
D54 -1.09716 0.00009 -0.00121 0.02711 0.02590 -1.07126
D55 -1.04924 0.00003 -0.00108 0.01215 0.01107 -1.03817
D56 3.12089 0.00043 -0.00142 0.01445 0.01303 3.13392
D57 1.08684 0.00005 -0.00222 0.01571 0.01349 1.10033
Item Value Threshold Converged?
Maximum Force 0.008642 0.000450 NO
RMS Force 0.001393 0.000300 NO
Maximum Displacement 0.083095 0.001800 NO
RMS Displacement 0.020139 0.001200 NO
Predicted change in Energy=-3.410793D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.113259 -5.031500 1.995474
2 6 0 7.492342 -4.812906 3.460646
3 6 0 6.747793 -5.948977 4.154203
4 6 0 6.867176 -7.077373 3.120393
5 8 0 6.944937 -6.431685 1.868375
6 6 0 8.123679 -4.546175 0.973683
7 1 0 8.564118 -4.926500 3.590410
8 1 0 7.202707 -3.842961 3.844201
9 6 0 8.067208 -7.988732 3.343374
10 1 0 8.243223 -3.468889 1.037557
11 1 0 7.797269 -4.795311 -0.029189
12 1 0 9.086923 -5.014970 1.142032
13 1 0 6.152700 -4.557500 1.790784
14 8 0 5.409375 -5.618748 4.413446
15 1 0 8.982486 -7.412809 3.344797
16 8 0 8.223671 -8.946806 2.339304
17 1 0 7.971119 -8.461483 4.320554
18 1 0 5.966139 -7.685063 3.136131
19 1 0 7.450817 -9.491198 2.293156
20 1 0 7.169238 -6.210775 5.114496
21 1 0 4.948819 -5.471641 3.600172
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.529123 0.000000
3 C 2.373907 1.525133 0.000000
4 C 2.347678 2.373692 1.535022 0.000000
5 O 1.415982 2.335686 2.344543 1.410853 0.000000
6 C 1.516756 2.579674 3.738532 3.548820 2.396885
7 H 2.158666 1.085563 2.159249 2.779709 2.802273
8 H 2.199640 1.082495 2.176776 3.331351 3.266776
9 C 3.387045 3.229566 2.561035 1.523277 2.420642
10 H 2.153179 2.870813 4.254483 4.387809 3.339756
11 H 2.150097 3.503175 4.464651 3.999093 2.646685
12 H 2.150346 2.821257 3.926458 3.618659 2.668850
13 H 1.090526 2.155995 2.806438 2.937362 2.036230
14 O 3.015736 2.428160 1.402719 2.434082 3.081591
15 H 3.314410 2.998908 2.791378 2.153465 2.700746
16 O 4.084220 4.345272 3.802506 2.438229 2.860553
17 H 4.231631 3.778993 2.799444 2.138887 3.344594
18 H 3.107793 3.268622 2.159039 1.086923 2.033766
19 H 4.482350 4.821947 4.062643 2.617539 3.130011
20 H 3.334984 2.189441 1.080887 2.195150 3.261351
21 H 2.730124 2.631142 1.941934 2.547285 2.811636
6 7 8 9 10
6 C 0.000000
7 H 2.680652 0.000000
8 H 3.095573 1.758382 0.000000
9 C 4.179692 3.112107 4.264459 0.000000
10 H 1.085779 2.957138 3.016596 5.077081 0.000000
11 H 1.083681 3.702265 4.032818 4.652417 1.759607
12 H 1.084412 2.505136 3.496511 3.837836 1.764401
13 H 2.133668 3.031461 2.414457 4.224835 2.474411
14 O 4.511078 3.333017 2.587180 3.718327 4.904000
15 H 3.818026 2.533197 4.020054 1.081398 4.628647
16 O 4.608739 4.224220 5.418147 1.396619 5.630498
17 H 5.153101 3.657986 4.706179 1.089773 5.981480
18 H 4.379929 3.816482 4.097830 2.132992 5.231180
19 H 5.162073 4.874297 5.862583 1.933986 6.202632
20 H 4.563790 2.432672 2.687251 2.665399 5.029196
21 H 4.223112 3.656182 2.791445 4.015725 4.629375
11 12 13 14 15
11 H 0.000000
12 H 1.755909 0.000000
13 H 2.464439 3.039708 0.000000
14 O 5.110488 4.958937 2.925258 0.000000
15 H 4.431683 3.257716 4.309923 4.138573 0.000000
16 O 4.798592 4.199762 4.884240 4.826831 1.984935
17 H 5.691335 4.819385 4.994744 3.827833 1.753476
18 H 4.660789 4.565646 3.409753 2.492223 3.035788
19 H 5.250206 4.902912 5.126291 4.864050 2.787770
20 H 5.371727 4.570332 3.848861 1.984713 2.804387
21 H 4.662977 4.834761 2.357726 0.946132 4.483728
16 17 18 19 20
16 O 0.000000
17 H 2.055401 0.000000
18 H 2.706174 2.454716 0.000000
19 H 0.946464 2.332674 2.485357 0.000000
20 H 4.037250 2.517746 2.744977 4.335945 0.000000
21 H 4.938747 4.311891 2.479821 4.911733 2.787429
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.312060 0.683487 -0.286523
2 6 0 -1.314414 -0.311168 0.874887
3 6 0 -0.296433 -1.346570 0.408318
4 6 0 0.733801 -0.467711 -0.314535
5 8 0 0.006619 0.639349 -0.800469
6 6 0 -1.671252 2.113444 0.069502
7 1 0 -0.972678 0.174466 1.783636
8 1 0 -2.284137 -0.752154 1.067145
9 6 0 1.887768 -0.019537 0.573089
10 1 0 -2.690948 2.169967 0.438203
11 1 0 -1.586344 2.752973 -0.801220
12 1 0 -1.002021 2.492443 0.833988
13 1 0 -1.989118 0.336324 -1.067751
14 8 0 -0.868495 -2.294823 -0.452602
15 1 0 1.513805 0.512623 1.437022
16 8 0 2.762289 0.862114 -0.066011
17 1 0 2.417675 -0.902080 0.930749
18 1 0 1.143198 -1.007419 -1.164542
19 1 0 3.130588 0.447718 -0.833101
20 1 0 0.132200 -1.918101 1.219455
21 1 0 -1.179986 -1.871555 -1.239357
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9371168 1.4502279 0.9768457
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 509.5159439464 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999995 -0.002776 -0.000552 0.001469 Ang= -0.37 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.748932546 A.U. after 11 cycles
NFock= 11 Conv=0.25D-08 -V/T= 2.0012
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 -0.000950254 0.000289518 -0.000634914
2 6 0.000579473 -0.000071927 -0.000605664
3 6 0.000101652 -0.000479105 -0.000329453
4 6 -0.000421711 0.000368338 -0.000366664
5 8 0.001083533 -0.001316459 0.000251576
6 6 -0.000025131 -0.000115277 0.000192076
7 1 0.000450703 -0.000078068 0.000129063
8 1 -0.000261429 0.000016159 -0.000082935
9 6 0.000646014 0.000178715 -0.000113524
10 1 0.000023517 0.000189561 0.000064930
11 1 -0.000178628 -0.000103270 0.000018940
12 1 0.000135871 -0.000070088 0.000079134
13 1 0.000863502 0.000537627 -0.000023923
14 8 -0.000750359 -0.000272537 0.003113079
15 1 0.000480233 0.000708091 0.000128113
16 8 0.000449367 0.000257815 0.000189378
17 1 -0.000144589 0.000100838 0.000163006
18 1 -0.000538203 0.000334983 0.000021113
19 1 -0.000889082 -0.000438867 -0.000388470
20 1 0.000545580 -0.000227614 -0.000145068
21 1 -0.001200058 0.000191566 -0.001659793
-------------------------------------------------------------------
Cartesian Forces: Max 0.003113079 RMS 0.000635021
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002110536 RMS 0.000449952
Search for a local minimum.
Step number 7 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 5 6 7
DE= -3.65D-04 DEPred=-3.41D-04 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4268D-01
Trust test= 1.07D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00318 0.00383 0.00481 0.00773
Eigenvalues --- 0.01356 0.02860 0.03328 0.04224 0.04303
Eigenvalues --- 0.04668 0.05376 0.05509 0.05569 0.05605
Eigenvalues --- 0.05698 0.06005 0.06249 0.06746 0.07111
Eigenvalues --- 0.07385 0.07917 0.08468 0.11743 0.12185
Eigenvalues --- 0.14003 0.15476 0.15800 0.15950 0.16005
Eigenvalues --- 0.16027 0.16286 0.16509 0.19334 0.21857
Eigenvalues --- 0.24254 0.25961 0.26760 0.28059 0.29169
Eigenvalues --- 0.29658 0.33326 0.33450 0.33586 0.33731
Eigenvalues --- 0.33830 0.33898 0.33903 0.34199 0.34401
Eigenvalues --- 0.34600 0.35035 0.36358 0.41384 0.46288
Eigenvalues --- 0.47951 0.57462
RFO step: Lambda=-1.48850896D-04 EMin= 2.29921485D-03
Quartic linear search produced a step of 0.11869.
Iteration 1 RMS(Cart)= 0.01296299 RMS(Int)= 0.00011518
Iteration 2 RMS(Cart)= 0.00012926 RMS(Int)= 0.00001758
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001758
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88962 0.00006 0.00096 -0.00109 -0.00011 2.88951
R2 2.67582 0.00050 -0.00038 -0.00035 -0.00074 2.67508
R3 2.86625 -0.00030 0.00021 -0.00163 -0.00142 2.86483
R4 2.06080 -0.00052 -0.00050 0.00029 -0.00021 2.06059
R5 2.88208 0.00082 0.00088 0.00161 0.00251 2.88459
R6 2.05142 0.00047 -0.00046 0.00019 -0.00027 2.05114
R7 2.04562 0.00006 0.00003 0.00007 0.00010 2.04572
R8 2.90077 -0.00034 0.00079 -0.00116 -0.00038 2.90039
R9 2.65076 0.00211 0.00150 0.00187 0.00337 2.65413
R10 2.04258 0.00014 0.00023 -0.00003 0.00020 2.04278
R11 2.66613 -0.00038 0.00059 -0.00349 -0.00292 2.66321
R12 2.87858 -0.00006 0.00033 -0.00062 -0.00029 2.87829
R13 2.05399 0.00026 0.00001 0.00052 0.00053 2.05452
R14 2.05182 0.00019 -0.00010 0.00016 0.00007 2.05189
R15 2.04786 0.00006 0.00002 -0.00020 -0.00017 2.04769
R16 2.04924 0.00016 0.00006 0.00019 0.00026 2.04950
R17 2.04355 0.00078 -0.00004 0.00175 0.00172 2.04526
R18 2.63923 0.00022 0.00003 -0.00048 -0.00044 2.63878
R19 2.05937 0.00012 0.00006 0.00020 0.00026 2.05963
R20 1.78793 0.00204 0.00093 0.00363 0.00456 1.79249
R21 1.78856 0.00100 0.00011 0.00104 0.00115 1.78971
A1 1.83054 -0.00034 -0.00020 0.00020 -0.00004 1.83051
A2 2.02039 0.00003 0.00071 -0.00253 -0.00181 2.01859
A3 1.91354 0.00013 -0.00021 -0.00101 -0.00123 1.91232
A4 1.91254 -0.00002 -0.00024 -0.00319 -0.00341 1.90912
A5 1.88415 0.00051 -0.00099 0.00715 0.00616 1.89031
A6 1.89785 -0.00025 0.00076 0.00013 0.00089 1.89874
A7 1.78055 0.00052 0.00046 0.00051 0.00093 1.78148
A8 1.92233 -0.00030 0.00163 0.00244 0.00406 1.92639
A9 1.98369 -0.00002 -0.00130 -0.00205 -0.00337 1.98032
A10 1.92803 -0.00017 0.00105 0.00172 0.00275 1.93078
A11 1.95595 -0.00019 -0.00221 -0.00384 -0.00606 1.94989
A12 1.89185 0.00017 0.00050 0.00130 0.00181 1.89367
A13 1.77557 -0.00090 -0.00066 0.00184 0.00111 1.77668
A14 1.95464 0.00102 -0.00117 0.00586 0.00468 1.95932
A15 1.97587 -0.00003 0.00071 -0.00371 -0.00299 1.97288
A16 1.95167 0.00034 0.00089 0.00465 0.00553 1.95720
A17 1.97140 0.00014 -0.00037 -0.00696 -0.00732 1.96408
A18 1.83885 -0.00048 0.00056 -0.00138 -0.00082 1.83804
A19 1.83954 0.00101 0.00107 0.00395 0.00494 1.84448
A20 1.98503 -0.00062 -0.00025 -0.00687 -0.00711 1.97792
A21 1.91428 -0.00032 -0.00043 -0.00003 -0.00044 1.91383
A22 1.93938 -0.00083 -0.00058 -0.00389 -0.00444 1.93494
A23 1.89063 0.00002 0.00045 0.00096 0.00143 1.89206
A24 1.89278 0.00076 -0.00019 0.00601 0.00581 1.89859
A25 1.96000 -0.00031 -0.00018 -0.00008 -0.00038 1.95962
A26 1.92964 0.00000 -0.00032 0.00013 -0.00019 1.92944
A27 1.92753 -0.00027 0.00013 -0.00168 -0.00155 1.92598
A28 1.92712 -0.00001 0.00009 0.00011 0.00020 1.92732
A29 1.89199 0.00013 0.00007 0.00080 0.00087 1.89287
A30 1.89863 0.00002 0.00003 0.00021 0.00024 1.89887
A31 1.88792 0.00013 0.00000 0.00048 0.00048 1.88840
A32 1.92659 -0.00007 -0.00047 -0.00085 -0.00132 1.92527
A33 1.97517 -0.00054 0.00043 -0.00084 -0.00041 1.97475
A34 1.89794 -0.00014 0.00002 -0.00262 -0.00260 1.89533
A35 1.84572 0.00043 0.00014 0.00316 0.00330 1.84902
A36 1.88019 0.00004 -0.00009 0.00019 0.00010 1.88029
A37 1.93579 0.00032 -0.00006 0.00116 0.00109 1.93688
A38 1.92006 0.00035 0.00153 -0.00130 0.00023 1.92029
A39 1.91574 0.00027 0.00034 0.00170 0.00204 1.91779
D1 -0.54713 -0.00018 -0.00131 -0.00208 -0.00338 -0.55051
D2 1.50040 -0.00024 0.00080 0.00121 0.00203 1.50244
D3 -2.65617 -0.00026 0.00175 0.00327 0.00503 -2.65114
D4 -2.65691 0.00008 -0.00129 0.00331 0.00203 -2.65488
D5 -0.60937 0.00002 0.00083 0.00660 0.00744 -0.60194
D6 1.51724 -0.00000 0.00177 0.00866 0.01043 1.52767
D7 1.47201 0.00029 -0.00266 0.00584 0.00317 1.47518
D8 -2.76364 0.00023 -0.00055 0.00914 0.00858 -2.75506
D9 -0.63703 0.00021 0.00039 0.01119 0.01158 -0.62545
D10 0.23941 0.00011 0.00277 0.01431 0.01706 0.25647
D11 2.41892 -0.00008 0.00336 0.00957 0.01292 2.43185
D12 -1.80000 -0.00011 0.00357 0.01207 0.01564 -1.78437
D13 -1.10581 -0.00015 -0.00046 -0.00043 -0.00090 -1.10671
D14 3.08342 -0.00015 -0.00042 -0.00043 -0.00085 3.08257
D15 0.99617 -0.00014 -0.00057 -0.00002 -0.00059 0.99557
D16 3.11238 0.00029 -0.00049 0.00334 0.00286 3.11524
D17 1.01843 0.00030 -0.00046 0.00335 0.00290 1.02133
D18 -1.06882 0.00031 -0.00061 0.00376 0.00316 -1.06566
D19 1.05666 -0.00016 0.00039 -0.00352 -0.00313 1.05353
D20 -1.03730 -0.00016 0.00043 -0.00352 -0.00309 -1.04039
D21 -3.12455 -0.00014 0.00028 -0.00311 -0.00283 -3.12738
D22 0.63061 -0.00005 -0.00089 -0.00942 -0.01031 0.62030
D23 -1.45611 -0.00040 -0.00099 -0.01870 -0.01970 -1.47581
D24 2.75109 -0.00048 -0.00138 -0.01849 -0.01988 2.73120
D25 -1.41282 0.00010 -0.00343 -0.01324 -0.01667 -1.42949
D26 2.78364 -0.00025 -0.00353 -0.02252 -0.02606 2.75758
D27 0.70765 -0.00033 -0.00392 -0.02231 -0.02624 0.68141
D28 2.75882 0.00014 -0.00330 -0.01349 -0.01678 2.74204
D29 0.67210 -0.00020 -0.00340 -0.02277 -0.02617 0.64593
D30 -1.40389 -0.00028 -0.00380 -0.02256 -0.02635 -1.43024
D31 -0.50668 0.00010 0.00238 0.01712 0.01951 -0.48717
D32 1.62192 -0.00061 0.00224 0.01088 0.01312 1.63504
D33 -2.53849 -0.00030 0.00150 0.01389 0.01540 -2.52309
D34 1.58214 0.00093 0.00105 0.02723 0.02829 1.61043
D35 -2.57245 0.00022 0.00091 0.02100 0.02190 -2.55055
D36 -0.44967 0.00053 0.00016 0.02400 0.02418 -0.42549
D37 -2.63026 0.00064 0.00213 0.02393 0.02606 -2.60420
D38 -0.50166 -0.00007 0.00199 0.01769 0.01967 -0.48199
D39 1.62112 0.00024 0.00125 0.02070 0.02195 1.64307
D40 1.09738 -0.00008 -0.00182 0.01330 0.01147 1.10885
D41 -0.88270 0.00021 -0.00084 0.00457 0.00375 -0.87895
D42 -3.03062 0.00016 -0.00127 0.01129 0.01003 -3.02059
D43 0.17187 0.00004 -0.00315 -0.01973 -0.02291 0.14897
D44 -1.98596 0.00064 -0.00319 -0.01160 -0.01480 -2.00076
D45 2.21974 0.00019 -0.00290 -0.01726 -0.02017 2.19958
D46 -0.99566 -0.00011 0.00258 0.00984 0.01243 -0.98324
D47 -3.06034 -0.00025 0.00244 0.00697 0.00942 -3.05092
D48 1.06343 -0.00018 0.00221 0.00801 0.01022 1.07365
D49 1.07664 0.00017 0.00336 0.00747 0.01082 1.08747
D50 -0.98803 0.00003 0.00322 0.00460 0.00781 -0.98022
D51 3.13573 0.00010 0.00299 0.00563 0.00861 -3.13884
D52 -3.13035 0.00017 0.00345 0.01010 0.01355 -3.11680
D53 1.08816 0.00003 0.00331 0.00723 0.01054 1.09870
D54 -1.07126 0.00010 0.00307 0.00826 0.01134 -1.05992
D55 -1.03817 0.00026 0.00131 0.01977 0.02109 -1.01708
D56 3.13392 0.00038 0.00155 0.01921 0.02076 -3.12850
D57 1.10033 -0.00007 0.00160 0.01660 0.01820 1.11854
Item Value Threshold Converged?
Maximum Force 0.002111 0.000450 NO
RMS Force 0.000450 0.000300 NO
Maximum Displacement 0.053260 0.001800 NO
RMS Displacement 0.012980 0.001200 NO
Predicted change in Energy=-7.894131D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.115682 -5.034478 1.989992
2 6 0 7.491487 -4.809730 3.455017
3 6 0 6.753158 -5.949288 4.152410
4 6 0 6.866440 -7.076609 3.117041
5 8 0 6.960958 -6.436051 1.865282
6 6 0 8.126672 -4.547189 0.970817
7 1 0 8.563846 -4.909928 3.589711
8 1 0 7.186441 -3.842991 3.834847
9 6 0 8.061745 -7.991456 3.349873
10 1 0 8.240408 -3.469093 1.032180
11 1 0 7.803631 -4.801489 -0.031751
12 1 0 9.091812 -5.010797 1.143493
13 1 0 6.153937 -4.563993 1.783352
14 8 0 5.416750 -5.622902 4.435458
15 1 0 8.977796 -7.415349 3.368224
16 8 0 8.228049 -8.944291 2.342730
17 1 0 7.949949 -8.468344 4.323516
18 1 0 5.959457 -7.675996 3.128345
19 1 0 7.447702 -9.476060 2.270424
20 1 0 7.189710 -6.216017 5.104684
21 1 0 4.939369 -5.479950 3.628357
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.529065 0.000000
3 C 2.375784 1.526460 0.000000
4 C 2.345775 2.375638 1.534821 0.000000
5 O 1.415592 2.335303 2.347568 1.409308 0.000000
6 C 1.516004 2.577525 3.738309 3.548581 2.393064
7 H 2.161432 1.085419 2.162288 2.792689 2.805700
8 H 2.197302 1.082547 2.173722 3.327752 3.264045
9 C 3.389399 3.234135 2.554783 1.523124 2.415579
10 H 2.152405 2.868507 4.254306 4.387324 3.336749
11 H 2.148256 3.500722 4.464094 3.996172 2.642087
12 H 2.149933 2.818619 3.924749 3.621430 2.663244
13 H 1.090417 2.154969 2.809011 2.932512 2.040244
14 O 3.035278 2.434553 1.404503 2.439895 3.106701
15 H 3.321978 3.000982 2.777282 2.153059 2.699165
16 O 4.080249 4.344457 3.797406 2.437576 2.850394
17 H 4.234710 3.788131 2.794142 2.136937 3.339346
18 H 3.100052 3.266392 2.158748 1.087203 2.033666
19 H 4.462794 4.814542 4.057386 2.609979 3.105272
20 H 3.332089 2.188633 1.080994 2.189942 3.254914
21 H 2.760257 2.644343 1.945441 2.554284 2.847698
6 7 8 9 10
6 C 0.000000
7 H 2.679795 0.000000
8 H 3.095577 1.759457 0.000000
9 C 4.186537 3.131364 4.267449 0.000000
10 H 1.085815 2.953233 3.017547 5.084819 0.000000
11 H 1.083590 3.701982 4.031156 4.655951 1.760115
12 H 1.084548 2.504577 3.498228 3.848828 1.764691
13 H 2.133584 3.031545 2.407186 4.223886 2.473142
14 O 4.528197 3.335840 2.580819 3.712753 4.918764
15 H 3.833837 2.549028 4.023485 1.082306 4.644758
16 O 4.607269 4.236014 5.416145 1.396385 5.629875
17 H 5.162100 3.684788 4.713347 1.089909 5.992477
18 H 4.375063 3.827118 4.086143 2.137335 5.224431
19 H 5.142348 4.882198 5.852106 1.935538 6.184278
20 H 4.555407 2.426780 2.691422 2.644237 5.023430
21 H 4.253405 3.669230 2.787760 4.016770 4.656237
11 12 13 14 15
11 H 0.000000
12 H 1.756251 0.000000
13 H 2.464243 3.039764 0.000000
14 O 5.131069 4.971699 2.949304 0.000000
15 H 4.446431 3.277849 4.314652 4.127093 0.000000
16 O 4.793860 4.201980 4.878715 4.828513 1.987819
17 H 5.695224 4.834359 4.992199 3.811322 1.754380
18 H 4.652953 4.566681 3.395790 2.493646 3.039054
19 H 5.222864 4.889953 5.102888 4.864048 2.791573
20 H 5.362905 4.556488 3.851397 1.985709 2.766033
21 H 4.696881 4.861835 2.391274 0.948546 4.485792
16 17 18 19 20
16 O 0.000000
17 H 2.056059 0.000000
18 H 2.715193 2.453224 0.000000
19 H 0.947073 2.341565 2.488199 0.000000
20 H 4.018708 2.502231 2.747904 4.327524 0.000000
21 H 4.946708 4.298528 2.472491 4.909645 2.790228
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.313618 0.683462 -0.290245
2 6 0 -1.318929 -0.315987 0.866955
3 6 0 -0.290779 -1.345169 0.404600
4 6 0 0.733503 -0.461548 -0.320476
5 8 0 0.009967 0.652439 -0.791305
6 6 0 -1.681269 2.108930 0.071892
7 1 0 -0.992634 0.165329 1.783471
8 1 0 -2.287072 -0.767605 1.042019
9 6 0 1.888065 -0.021486 0.570163
10 1 0 -2.703698 2.158554 0.434065
11 1 0 -1.592913 2.752768 -0.795190
12 1 0 -1.018664 2.486491 0.843026
13 1 0 -1.985446 0.336226 -1.075791
14 8 0 -0.851372 -2.312386 -0.445611
15 1 0 1.512541 0.492853 1.445277
16 8 0 2.755566 0.874236 -0.058339
17 1 0 2.422323 -0.908523 0.910215
18 1 0 1.136347 -0.996267 -1.177098
19 1 0 3.110096 0.481725 -0.843953
20 1 0 0.146965 -1.902122 1.221136
21 1 0 -1.162969 -1.902956 -1.242488
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9292171 1.4543203 0.9747846
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 509.3468693566 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999997 -0.000837 0.000604 -0.002278 Ang= -0.29 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749029649 A.U. after 10 cycles
NFock= 10 Conv=0.77D-08 -V/T= 2.0012
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 0.000255847 0.000143692 -0.000187345
2 6 -0.001351350 0.000082541 -0.000107643
3 6 -0.000003797 -0.000319642 0.000317537
4 6 -0.000200484 0.000577700 -0.000044697
5 8 0.000254344 -0.000313581 -0.000352999
6 6 -0.000008673 0.000247102 -0.000156889
7 1 0.000362919 -0.000302272 -0.000022658
8 1 0.000290307 0.000190558 -0.000011315
9 6 -0.000265441 -0.000351762 0.000233981
10 1 0.000062983 0.000175212 -0.000063638
11 1 -0.000023075 -0.000000722 -0.000155192
12 1 -0.000021682 -0.000044658 0.000080428
13 1 0.000494331 -0.000017843 -0.000142624
14 8 -0.000505995 -0.000144567 -0.000013419
15 1 0.000009253 0.000178928 -0.000171874
16 8 0.000556156 -0.000102093 0.000086674
17 1 0.000160211 -0.000086293 0.000056107
18 1 -0.000142342 -0.000075835 0.000083598
19 1 -0.000352189 0.000104936 -0.000106821
20 1 0.000178481 0.000160381 0.000078950
21 1 0.000250196 -0.000101782 0.000599841
-------------------------------------------------------------------
Cartesian Forces: Max 0.001351350 RMS 0.000288040
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000666847 RMS 0.000213108
Search for a local minimum.
Step number 8 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 6 7 8
DE= -9.71D-05 DEPred=-7.89D-05 R= 1.23D+00
TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4000D+00 3.5079D-01
Trust test= 1.23D+00 RLast= 1.17D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00219 0.00318 0.00339 0.00390 0.00765
Eigenvalues --- 0.01321 0.03062 0.03411 0.04295 0.04364
Eigenvalues --- 0.04710 0.05378 0.05569 0.05606 0.05618
Eigenvalues --- 0.05711 0.06028 0.06239 0.06799 0.07027
Eigenvalues --- 0.07453 0.07894 0.08478 0.11814 0.12238
Eigenvalues --- 0.14033 0.15478 0.15835 0.15952 0.16006
Eigenvalues --- 0.16153 0.16424 0.16508 0.19186 0.22046
Eigenvalues --- 0.23909 0.25554 0.26703 0.28061 0.29427
Eigenvalues --- 0.29820 0.33321 0.33446 0.33586 0.33716
Eigenvalues --- 0.33831 0.33900 0.33930 0.34200 0.34428
Eigenvalues --- 0.34729 0.35149 0.36666 0.41246 0.45506
Eigenvalues --- 0.48441 0.59517
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7
RFO step: Lambda=-7.41815665D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.93756 -0.93756
Iteration 1 RMS(Cart)= 0.01534698 RMS(Int)= 0.00015803
Iteration 2 RMS(Cart)= 0.00017948 RMS(Int)= 0.00003659
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003659
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88951 0.00023 -0.00010 0.00067 0.00061 2.89012
R2 2.67508 0.00032 -0.00069 -0.00012 -0.00080 2.67428
R3 2.86483 0.00033 -0.00133 0.00210 0.00077 2.86560
R4 2.06059 -0.00042 -0.00019 -0.00090 -0.00109 2.05950
R5 2.88459 0.00033 0.00235 0.00001 0.00238 2.88697
R6 2.05114 0.00038 -0.00026 0.00076 0.00051 2.05165
R7 2.04572 0.00008 0.00009 0.00014 0.00024 2.04595
R8 2.90039 0.00010 -0.00036 0.00196 0.00157 2.90196
R9 2.65413 0.00030 0.00316 -0.00131 0.00185 2.65598
R10 2.04278 0.00010 0.00019 0.00033 0.00052 2.04330
R11 2.66321 0.00052 -0.00274 0.00287 0.00009 2.66330
R12 2.87829 0.00025 -0.00027 0.00150 0.00123 2.87951
R13 2.05452 0.00016 0.00050 0.00012 0.00061 2.05513
R14 2.05189 0.00018 0.00006 0.00033 0.00040 2.05229
R15 2.04769 0.00015 -0.00016 0.00046 0.00030 2.04799
R16 2.04950 0.00001 0.00024 -0.00020 0.00004 2.04954
R17 2.04526 0.00010 0.00161 -0.00094 0.00067 2.04593
R18 2.63878 0.00004 -0.00042 0.00001 -0.00040 2.63838
R19 2.05963 0.00007 0.00024 0.00011 0.00035 2.05998
R20 1.79249 -0.00065 0.00428 -0.00396 0.00032 1.79281
R21 1.78971 0.00024 0.00108 -0.00050 0.00058 1.79028
A1 1.83051 -0.00035 -0.00003 -0.00152 -0.00161 1.82889
A2 2.01859 0.00024 -0.00169 0.00253 0.00087 2.01945
A3 1.91232 0.00008 -0.00115 0.00104 -0.00013 1.91219
A4 1.90912 0.00019 -0.00320 0.00350 0.00033 1.90945
A5 1.89031 0.00014 0.00577 -0.00398 0.00179 1.89210
A6 1.89874 -0.00029 0.00084 -0.00194 -0.00111 1.89763
A7 1.78148 0.00067 0.00087 0.00405 0.00484 1.78632
A8 1.92639 -0.00037 0.00380 -0.00524 -0.00142 1.92497
A9 1.98032 -0.00006 -0.00316 0.00316 0.00000 1.98033
A10 1.93078 -0.00032 0.00258 -0.00611 -0.00352 1.92726
A11 1.94989 -0.00004 -0.00568 0.00570 0.00004 1.94993
A12 1.89367 0.00011 0.00170 -0.00165 0.00005 1.89371
A13 1.77668 -0.00048 0.00104 -0.00178 -0.00090 1.77578
A14 1.95932 0.00041 0.00439 -0.00070 0.00370 1.96302
A15 1.97288 0.00003 -0.00280 -0.00101 -0.00378 1.96910
A16 1.95720 0.00014 0.00519 -0.00071 0.00451 1.96171
A17 1.96408 0.00023 -0.00686 0.00396 -0.00288 1.96120
A18 1.83804 -0.00030 -0.00076 0.00024 -0.00053 1.83751
A19 1.84448 0.00039 0.00463 0.00192 0.00640 1.85088
A20 1.97792 -0.00007 -0.00666 0.00232 -0.00432 1.97360
A21 1.91383 -0.00011 -0.00041 -0.00065 -0.00103 1.91280
A22 1.93494 -0.00041 -0.00417 0.00144 -0.00266 1.93227
A23 1.89206 0.00015 0.00134 0.00017 0.00154 1.89360
A24 1.89859 0.00006 0.00545 -0.00505 0.00037 1.89896
A25 1.95962 -0.00003 -0.00035 0.00016 -0.00043 1.95919
A26 1.92944 0.00014 -0.00018 0.00098 0.00080 1.93024
A27 1.92598 0.00006 -0.00145 0.00153 0.00008 1.92606
A28 1.92732 -0.00017 0.00019 -0.00113 -0.00094 1.92638
A29 1.89287 -0.00008 0.00082 -0.00085 -0.00003 1.89283
A30 1.89887 0.00001 0.00022 -0.00023 -0.00000 1.89886
A31 1.88840 0.00004 0.00045 -0.00035 0.00010 1.88849
A32 1.92527 -0.00017 -0.00124 -0.00184 -0.00308 1.92219
A33 1.97475 0.00008 -0.00039 0.00154 0.00115 1.97591
A34 1.89533 0.00014 -0.00244 0.00359 0.00114 1.89647
A35 1.84902 -0.00003 0.00309 -0.00345 -0.00036 1.84866
A36 1.88029 0.00004 0.00009 0.00016 0.00025 1.88054
A37 1.93688 -0.00007 0.00103 -0.00027 0.00075 1.93763
A38 1.92029 0.00016 0.00021 0.00136 0.00157 1.92186
A39 1.91779 -0.00022 0.00192 -0.00242 -0.00050 1.91728
D1 -0.55051 0.00017 -0.00316 0.00040 -0.00274 -0.55324
D2 1.50244 -0.00001 0.00191 -0.00677 -0.00485 1.49759
D3 -2.65114 -0.00018 0.00472 -0.01058 -0.00584 -2.65698
D4 -2.65488 0.00004 0.00190 -0.00442 -0.00251 -2.65739
D5 -0.60194 -0.00014 0.00697 -0.01159 -0.00462 -0.60656
D6 1.52767 -0.00030 0.00978 -0.01539 -0.00561 1.52206
D7 1.47518 0.00019 0.00298 -0.00454 -0.00156 1.47362
D8 -2.75506 0.00001 0.00805 -0.01171 -0.00367 -2.75873
D9 -0.62545 -0.00016 0.01086 -0.01552 -0.00467 -0.63011
D10 0.25647 -0.00023 0.01600 0.00237 0.01831 0.27479
D11 2.43185 -0.00005 0.01212 0.00645 0.01855 2.45040
D12 -1.78437 -0.00021 0.01466 0.00380 0.01844 -1.76592
D13 -1.10671 -0.00006 -0.00084 -0.00024 -0.00108 -1.10779
D14 3.08257 -0.00009 -0.00080 -0.00080 -0.00161 3.08096
D15 0.99557 -0.00007 -0.00056 -0.00062 -0.00118 0.99440
D16 3.11524 0.00010 0.00268 -0.00250 0.00019 3.11543
D17 1.02133 0.00007 0.00272 -0.00306 -0.00034 1.02099
D18 -1.06566 0.00009 0.00296 -0.00288 0.00009 -1.06557
D19 1.05353 -0.00001 -0.00293 0.00142 -0.00151 1.05201
D20 -1.04039 -0.00004 -0.00289 0.00086 -0.00204 -1.04243
D21 -3.12738 -0.00002 -0.00265 0.00104 -0.00161 -3.12899
D22 0.62030 -0.00021 -0.00966 -0.00384 -0.01350 0.60680
D23 -1.47581 -0.00029 -0.01847 -0.00161 -0.02008 -1.49589
D24 2.73120 -0.00022 -0.01864 -0.00071 -0.01936 2.71184
D25 -1.42949 0.00001 -0.01563 0.00271 -0.01291 -1.44240
D26 2.75758 -0.00007 -0.02443 0.00494 -0.01949 2.73810
D27 0.68141 -0.00000 -0.02461 0.00583 -0.01877 0.66264
D28 2.74204 0.00011 -0.01573 0.00516 -0.01057 2.73148
D29 0.64593 0.00003 -0.02453 0.00739 -0.01715 0.62879
D30 -1.43024 0.00010 -0.02471 0.00828 -0.01643 -1.44667
D31 -0.48717 0.00025 0.01829 0.00623 0.02452 -0.46265
D32 1.63504 -0.00003 0.01230 0.01069 0.02298 1.65802
D33 -2.52309 -0.00009 0.01444 0.00531 0.01976 -2.50333
D34 1.61043 0.00052 0.02652 0.00400 0.03053 1.64096
D35 -2.55055 0.00024 0.02053 0.00847 0.02899 -2.52156
D36 -0.42549 0.00019 0.02267 0.00309 0.02577 -0.39972
D37 -2.60420 0.00039 0.02443 0.00655 0.03099 -2.57321
D38 -0.48199 0.00011 0.01844 0.01101 0.02945 -0.45254
D39 1.64307 0.00006 0.02058 0.00563 0.02622 1.66929
D40 1.10885 -0.00010 0.01075 -0.01608 -0.00536 1.10349
D41 -0.87895 0.00015 0.00351 -0.01297 -0.00942 -0.88837
D42 -3.02059 -0.00001 0.00940 -0.01758 -0.00818 -3.02877
D43 0.14897 0.00005 -0.02148 -0.00527 -0.02680 0.12217
D44 -2.00076 0.00012 -0.01388 -0.01016 -0.02406 -2.02482
D45 2.19958 0.00020 -0.01891 -0.00494 -0.02388 2.17570
D46 -0.98324 -0.00015 0.01165 -0.00423 0.00745 -0.97578
D47 -3.05092 -0.00004 0.00883 0.00040 0.00927 -3.04165
D48 1.07365 -0.00012 0.00958 -0.00295 0.00666 1.08031
D49 1.08747 0.00002 0.01015 0.00078 0.01089 1.09835
D50 -0.98022 0.00013 0.00733 0.00541 0.01270 -0.96752
D51 -3.13884 0.00006 0.00808 0.00206 0.01010 -3.12874
D52 -3.11680 0.00000 0.01270 -0.00130 0.01140 -3.10540
D53 1.09870 0.00011 0.00988 0.00333 0.01322 1.11192
D54 -1.05992 0.00003 0.01063 -0.00002 0.01061 -1.04930
D55 -1.01708 0.00003 0.01977 0.00228 0.02206 -0.99503
D56 -3.12850 0.00021 0.01946 0.00596 0.02543 -3.10308
D57 1.11854 0.00022 0.01707 0.00788 0.02495 1.14348
Item Value Threshold Converged?
Maximum Force 0.000667 0.000450 NO
RMS Force 0.000213 0.000300 YES
Maximum Displacement 0.057543 0.001800 NO
RMS Displacement 0.015352 0.001200 NO
Predicted change in Energy=-3.767412D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.119877 -5.037918 1.982324
2 6 0 7.487213 -4.806084 3.448728
3 6 0 6.758963 -5.949756 4.152714
4 6 0 6.868676 -7.076116 3.114688
5 8 0 6.983509 -6.441319 1.861638
6 6 0 8.128405 -4.540427 0.965034
7 1 0 8.560108 -4.897948 3.587198
8 1 0 7.173801 -3.840155 3.824139
9 6 0 8.053946 -8.001626 3.360558
10 1 0 8.228685 -3.460600 1.023077
11 1 0 7.812496 -4.802143 -0.038071
12 1 0 9.098458 -4.991561 1.143274
13 1 0 6.154269 -4.578864 1.771080
14 8 0 5.424588 -5.630257 4.457264
15 1 0 8.972396 -7.429492 3.396150
16 8 0 8.231547 -8.948573 2.350093
17 1 0 7.924937 -8.483593 4.329767
18 1 0 5.955661 -7.666954 3.119724
19 1 0 7.441821 -9.461773 2.247697
20 1 0 7.211168 -6.215960 5.098117
21 1 0 4.934473 -5.480879 3.658807
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.529386 0.000000
3 C 2.381658 1.527720 0.000000
4 C 2.345122 2.376387 1.535650 0.000000
5 O 1.415166 2.333787 2.353950 1.409357 0.000000
6 C 1.516412 2.578844 3.744714 3.554947 2.393340
7 H 2.160897 1.085687 2.161071 2.797967 2.800931
8 H 2.197686 1.082672 2.174963 3.326840 3.263996
9 C 3.399349 3.246606 2.552384 1.523773 2.413950
10 H 2.153495 2.871217 4.260352 4.392768 3.337414
11 H 2.148792 3.501940 4.470975 4.000204 2.642538
12 H 2.149636 2.818799 3.930407 3.633699 2.662865
13 H 1.089842 2.154732 2.813748 2.924368 2.040730
14 O 3.057809 2.439432 1.405484 2.445078 3.134538
15 H 3.339214 3.015096 2.767904 2.151681 2.699423
16 O 4.082191 4.349856 3.796163 2.438876 2.842975
17 H 4.246325 3.806823 2.794848 2.138479 3.338986
18 H 3.092072 3.261667 2.158966 1.087526 2.035051
19 H 4.443485 4.808323 4.053350 2.602216 3.079324
20 H 3.332309 2.187336 1.081269 2.188872 3.252293
21 H 2.789767 2.648766 1.947447 2.565538 2.889777
6 7 8 9 10
6 C 0.000000
7 H 2.681405 0.000000
8 H 3.094532 1.759805 0.000000
9 C 4.209986 3.152837 4.278715 0.000000
10 H 1.086025 2.958129 3.017083 5.110310 0.000000
11 H 1.083749 3.702793 4.031131 4.673935 1.760394
12 H 1.084571 2.504266 3.495293 3.881732 1.764878
13 H 2.132698 3.031198 2.408358 4.224987 2.472493
14 O 4.549069 3.335382 2.581678 3.706707 4.935991
15 H 3.869024 2.572002 4.037506 1.082661 4.683661
16 O 4.621773 4.248052 5.421031 1.396170 5.646134
17 H 5.187619 3.716409 4.730896 1.090092 6.021372
18 H 4.374778 3.830022 4.077310 2.138412 5.220726
19 H 5.131888 4.886033 5.844621 1.935248 6.175186
20 H 4.553143 2.416541 2.696084 2.630207 5.023276
21 H 4.282764 3.672896 2.780989 4.021719 4.677652
11 12 13 14 15
11 H 0.000000
12 H 1.756460 0.000000
13 H 2.464264 3.038537 0.000000
14 O 5.157122 4.988765 2.975474 0.000000
15 H 4.476851 3.321874 4.325364 4.117056 0.000000
16 O 4.803312 4.226806 4.872853 4.830156 1.987637
17 H 5.713468 4.870850 4.992900 3.795987 1.754976
18 H 4.650446 4.576162 3.375587 2.493830 3.038666
19 H 5.203296 4.893567 5.072254 4.861268 2.791374
20 H 5.361054 4.549923 3.855683 1.986356 2.733364
21 H 4.733984 4.889387 2.421786 0.948715 4.491203
16 17 18 19 20
16 O 0.000000
17 H 2.056533 0.000000
18 H 2.722964 2.451356 0.000000
19 H 0.947378 2.350585 2.488067 0.000000
20 H 4.007491 2.498397 2.756034 4.325898 0.000000
21 H 4.960678 4.290611 2.472319 4.911776 2.792006
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.321287 0.676111 -0.293226
2 6 0 -1.322994 -0.333471 0.855584
3 6 0 -0.275022 -1.347761 0.400723
4 6 0 0.736491 -0.448241 -0.324486
5 8 0 0.008610 0.670558 -0.776997
6 6 0 -1.717347 2.092701 0.075445
7 1 0 -1.010924 0.145737 1.778453
8 1 0 -2.286740 -0.798949 1.018996
9 6 0 1.894747 -0.013700 0.565178
10 1 0 -2.745157 2.123327 0.424901
11 1 0 -1.628112 2.745185 -0.785260
12 1 0 -1.070609 2.474005 0.858152
13 1 0 -1.978338 0.324874 -1.088632
14 8 0 -0.813537 -2.335592 -0.441640
15 1 0 1.518431 0.479403 1.452529
16 8 0 2.747292 0.904488 -0.050769
17 1 0 2.441143 -0.901209 0.884678
18 1 0 1.136352 -0.972489 -1.189349
19 1 0 3.084096 0.539705 -0.857628
20 1 0 0.171097 -1.887857 1.224384
21 1 0 -1.137692 -1.941192 -1.241285
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9201025 1.4543038 0.9697895
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 508.8596440228 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999980 -0.001527 0.000592 -0.006174 Ang= -0.73 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749078665 A.U. after 10 cycles
NFock= 10 Conv=0.68D-08 -V/T= 2.0012
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 0.000269470 -0.000009061 0.000441086
2 6 -0.001103470 0.000111077 0.000083567
3 6 -0.000261579 0.000593124 -0.000591240
4 6 -0.000212673 -0.000363376 0.000184199
5 8 0.000303736 -0.000088182 0.000130296
6 6 0.000057641 0.000030711 0.000063537
7 1 0.000245444 -0.000152923 -0.000131495
8 1 0.000366272 0.000137791 0.000044653
9 6 -0.000075540 0.000160907 -0.000036695
10 1 -0.000028064 -0.000011420 -0.000000862
11 1 -0.000031204 0.000015970 -0.000027429
12 1 0.000002333 -0.000009463 0.000010100
13 1 -0.000099815 0.000037049 -0.000141886
14 8 0.000270412 -0.000410293 -0.000449759
15 1 -0.000046464 0.000007604 -0.000068345
16 8 0.000060710 -0.000350062 0.000150001
17 1 0.000037409 0.000004859 -0.000117001
18 1 -0.000086699 -0.000008056 -0.000029899
19 1 -0.000017357 0.000189093 -0.000103484
20 1 -0.000188378 0.000221705 -0.000044933
21 1 0.000537818 -0.000107055 0.000635589
-------------------------------------------------------------------
Cartesian Forces: Max 0.001103470 RMS 0.000264129
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000844676 RMS 0.000149231
Search for a local minimum.
Step number 9 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 6 7 8 9
DE= -4.90D-05 DEPred=-3.77D-05 R= 1.30D+00
TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6991D-01
Trust test= 1.30D+00 RLast= 1.23D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00197 0.00247 0.00318 0.00392 0.00810
Eigenvalues --- 0.01278 0.03044 0.03323 0.04306 0.04352
Eigenvalues --- 0.04776 0.05317 0.05569 0.05621 0.05646
Eigenvalues --- 0.05718 0.05997 0.06057 0.06780 0.07026
Eigenvalues --- 0.07473 0.07894 0.08461 0.11808 0.12276
Eigenvalues --- 0.14053 0.15572 0.15911 0.15961 0.16018
Eigenvalues --- 0.16189 0.16401 0.16522 0.19242 0.22064
Eigenvalues --- 0.23847 0.25989 0.26755 0.28080 0.29501
Eigenvalues --- 0.29932 0.33324 0.33438 0.33598 0.33710
Eigenvalues --- 0.33834 0.33906 0.33917 0.34193 0.34431
Eigenvalues --- 0.34666 0.34904 0.36973 0.41642 0.47467
Eigenvalues --- 0.48322 0.66262
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7
RFO step: Lambda=-3.56995525D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.67107 -0.56117 -0.10990
Iteration 1 RMS(Cart)= 0.01173265 RMS(Int)= 0.00010007
Iteration 2 RMS(Cart)= 0.00011663 RMS(Int)= 0.00003784
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003784
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89012 -0.00030 0.00040 -0.00129 -0.00085 2.88927
R2 2.67428 0.00014 -0.00062 0.00009 -0.00052 2.67376
R3 2.86560 -0.00002 0.00036 -0.00029 0.00007 2.86568
R4 2.05950 0.00013 -0.00075 0.00051 -0.00024 2.05926
R5 2.88697 -0.00025 0.00187 -0.00130 0.00060 2.88757
R6 2.05165 0.00024 0.00031 0.00052 0.00083 2.05249
R7 2.04595 0.00003 0.00017 -0.00006 0.00010 2.04606
R8 2.90196 0.00009 0.00101 0.00061 0.00158 2.90354
R9 2.65598 -0.00084 0.00161 -0.00166 -0.00005 2.65593
R10 2.04330 -0.00017 0.00037 -0.00046 -0.00009 2.04321
R11 2.66330 -0.00014 -0.00026 0.00012 -0.00017 2.66313
R12 2.87951 -0.00007 0.00079 -0.00063 0.00016 2.87967
R13 2.05513 0.00008 0.00047 0.00005 0.00052 2.05565
R14 2.05229 -0.00001 0.00027 -0.00026 0.00002 2.05231
R15 2.04799 0.00003 0.00018 -0.00001 0.00018 2.04817
R16 2.04954 0.00001 0.00006 0.00009 0.00015 2.04969
R17 2.04593 -0.00004 0.00064 -0.00020 0.00044 2.04638
R18 2.63838 0.00008 -0.00032 0.00052 0.00020 2.63858
R19 2.05998 -0.00011 0.00026 -0.00046 -0.00020 2.05977
R20 1.79281 -0.00083 0.00071 -0.00092 -0.00020 1.79261
R21 1.79028 -0.00008 0.00051 -0.00022 0.00030 1.79058
A1 1.82889 0.00008 -0.00109 -0.00026 -0.00141 1.82748
A2 2.01945 -0.00009 0.00038 -0.00080 -0.00038 2.01907
A3 1.91219 0.00006 -0.00022 0.00189 0.00167 1.91386
A4 1.90945 0.00000 -0.00015 -0.00046 -0.00058 1.90887
A5 1.89210 -0.00003 0.00188 -0.00076 0.00113 1.89323
A6 1.89763 -0.00002 -0.00065 0.00032 -0.00034 1.89728
A7 1.78632 -0.00001 0.00335 -0.00067 0.00260 1.78892
A8 1.92497 -0.00012 -0.00050 -0.00242 -0.00290 1.92207
A9 1.98033 0.00007 -0.00037 0.00214 0.00178 1.98211
A10 1.92726 -0.00006 -0.00206 -0.00083 -0.00288 1.92438
A11 1.94993 0.00017 -0.00064 0.00265 0.00203 1.95196
A12 1.89371 -0.00005 0.00023 -0.00091 -0.00070 1.89302
A13 1.77578 0.00016 -0.00048 0.00127 0.00062 1.77640
A14 1.96302 0.00016 0.00300 0.00154 0.00457 1.96760
A15 1.96910 -0.00008 -0.00287 -0.00060 -0.00344 1.96566
A16 1.96171 -0.00012 0.00363 -0.00109 0.00257 1.96428
A17 1.96120 0.00002 -0.00274 0.00085 -0.00186 1.95934
A18 1.83751 -0.00013 -0.00044 -0.00184 -0.00229 1.83522
A19 1.85088 -0.00013 0.00484 -0.00163 0.00306 1.85394
A20 1.97360 0.00018 -0.00368 0.00189 -0.00175 1.97185
A21 1.91280 0.00000 -0.00074 0.00005 -0.00066 1.91214
A22 1.93227 -0.00012 -0.00227 -0.00054 -0.00274 1.92953
A23 1.89360 0.00014 0.00119 0.00005 0.00126 1.89486
A24 1.89896 -0.00007 0.00089 0.00010 0.00095 1.89991
A25 1.95919 -0.00001 -0.00033 0.00057 -0.00001 1.95917
A26 1.93024 -0.00003 0.00052 -0.00090 -0.00038 1.92986
A27 1.92606 -0.00001 -0.00012 -0.00008 -0.00020 1.92586
A28 1.92638 -0.00000 -0.00061 0.00068 0.00007 1.92645
A29 1.89283 -0.00000 0.00007 -0.00010 -0.00003 1.89280
A30 1.89886 0.00002 0.00002 0.00020 0.00022 1.89909
A31 1.88849 0.00002 0.00012 0.00022 0.00034 1.88883
A32 1.92219 -0.00000 -0.00221 0.00111 -0.00110 1.92109
A33 1.97591 0.00011 0.00073 0.00017 0.00090 1.97681
A34 1.89647 -0.00003 0.00048 -0.00122 -0.00075 1.89573
A35 1.84866 -0.00002 0.00012 0.00112 0.00124 1.84990
A36 1.88054 0.00003 0.00018 0.00024 0.00041 1.88096
A37 1.93763 -0.00008 0.00062 -0.00132 -0.00070 1.93694
A38 1.92186 -0.00021 0.00108 -0.00017 0.00091 1.92277
A39 1.91728 -0.00006 -0.00011 0.00042 0.00030 1.91759
D1 -0.55324 0.00009 -0.00221 -0.00215 -0.00432 -0.55757
D2 1.49759 -0.00003 -0.00303 -0.00453 -0.00754 1.49005
D3 -2.65698 -0.00014 -0.00337 -0.00600 -0.00934 -2.66632
D4 -2.65739 0.00009 -0.00146 -0.00091 -0.00236 -2.65976
D5 -0.60656 -0.00004 -0.00228 -0.00329 -0.00558 -0.61214
D6 1.52206 -0.00014 -0.00262 -0.00476 -0.00738 1.51468
D7 1.47362 0.00013 -0.00070 -0.00228 -0.00298 1.47064
D8 -2.75873 0.00000 -0.00152 -0.00465 -0.00619 -2.76492
D9 -0.63011 -0.00010 -0.00186 -0.00613 -0.00799 -0.63811
D10 0.27479 -0.00003 0.01417 0.00336 0.01748 0.29227
D11 2.45040 -0.00008 0.01387 0.00199 0.01584 2.46624
D12 -1.76592 -0.00012 0.01409 0.00167 0.01575 -1.75017
D13 -1.10779 0.00001 -0.00082 -0.00031 -0.00115 -1.10894
D14 3.08096 0.00003 -0.00117 0.00045 -0.00073 3.08023
D15 0.99440 0.00001 -0.00086 -0.00020 -0.00107 0.99332
D16 3.11543 -0.00003 0.00044 0.00089 0.00134 3.11677
D17 1.02099 -0.00001 0.00009 0.00165 0.00176 1.02275
D18 -1.06557 -0.00003 0.00041 0.00100 0.00142 -1.06416
D19 1.05201 0.00001 -0.00136 0.00188 0.00052 1.05253
D20 -1.04243 0.00003 -0.00171 0.00264 0.00093 -1.04149
D21 -3.12899 0.00001 -0.00139 0.00199 0.00059 -3.12840
D22 0.60680 -0.00009 -0.01019 0.00086 -0.00934 0.59747
D23 -1.49589 -0.00011 -0.01564 0.00064 -0.01500 -1.51089
D24 2.71184 -0.00000 -0.01518 0.00235 -0.01284 2.69900
D25 -1.44240 0.00008 -0.01049 0.00438 -0.00610 -1.44850
D26 2.73810 0.00006 -0.01594 0.00416 -0.01177 2.72633
D27 0.66264 0.00017 -0.01548 0.00587 -0.00961 0.65303
D28 2.73148 0.00008 -0.00894 0.00433 -0.00461 2.72687
D29 0.62879 0.00005 -0.01438 0.00411 -0.01027 0.61851
D30 -1.44667 0.00016 -0.01392 0.00582 -0.00811 -1.45478
D31 -0.46265 0.00010 0.01860 0.00133 0.01993 -0.44272
D32 1.65802 -0.00004 0.01686 0.00069 0.01755 1.67556
D33 -2.50333 -0.00000 0.01495 0.00214 0.01711 -2.48623
D34 1.64096 0.00032 0.02360 0.00340 0.02699 1.66795
D35 -2.52156 0.00019 0.02186 0.00275 0.02460 -2.49695
D36 -0.39972 0.00022 0.01995 0.00421 0.02416 -0.37556
D37 -2.57321 0.00009 0.02366 0.00087 0.02453 -2.54868
D38 -0.45254 -0.00005 0.02192 0.00022 0.02215 -0.43039
D39 1.66929 -0.00001 0.02001 0.00168 0.02171 1.69100
D40 1.10349 0.00008 -0.00234 -0.00666 -0.00904 1.09445
D41 -0.88837 -0.00014 -0.00591 -0.00854 -0.01441 -0.90278
D42 -3.02877 -0.00001 -0.00439 -0.00772 -0.01211 -3.04088
D43 0.12217 -0.00006 -0.02050 -0.00315 -0.02369 0.09848
D44 -2.02482 -0.00013 -0.01777 -0.00410 -0.02189 -2.04671
D45 2.17570 -0.00006 -0.01824 -0.00393 -0.02220 2.15349
D46 -0.97578 0.00006 0.00637 -0.00718 -0.00077 -0.97656
D47 -3.04165 0.00002 0.00726 -0.00947 -0.00217 -3.04383
D48 1.08031 0.00008 0.00559 -0.00698 -0.00135 1.07896
D49 1.09835 -0.00007 0.00849 -0.00839 0.00006 1.09841
D50 -0.96752 -0.00011 0.00938 -0.01067 -0.00134 -0.96885
D51 -3.12874 -0.00005 0.00772 -0.00818 -0.00051 -3.12925
D52 -3.10540 -0.00001 0.00914 -0.00859 0.00056 -3.10484
D53 1.11192 -0.00006 0.01003 -0.01088 -0.00084 1.11108
D54 -1.04930 0.00000 0.00837 -0.00839 -0.00001 -1.04932
D55 -0.99503 0.00014 0.01712 0.00440 0.02152 -0.97351
D56 -3.10308 0.00009 0.01934 0.00217 0.02152 -3.08156
D57 1.14348 0.00011 0.01874 0.00193 0.02067 1.16415
Item Value Threshold Converged?
Maximum Force 0.000845 0.000450 NO
RMS Force 0.000149 0.000300 YES
Maximum Displacement 0.040653 0.001800 NO
RMS Displacement 0.011722 0.001200 NO
Predicted change in Energy=-1.796968D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.122934 -5.039795 1.976933
2 6 0 7.483259 -4.802450 3.443724
3 6 0 6.763533 -5.949976 4.150881
4 6 0 6.872445 -7.076422 3.111623
5 8 0 7.005022 -6.444808 1.858820
6 6 0 8.129489 -4.532489 0.962481
7 1 0 8.556879 -4.888877 3.583532
8 1 0 7.165535 -3.836953 3.816774
9 6 0 8.049389 -8.009993 3.367331
10 1 0 8.216875 -3.451468 1.019300
11 1 0 7.819919 -4.799294 -0.041360
12 1 0 9.104068 -4.972203 1.145008
13 1 0 6.153061 -4.592497 1.760728
14 8 0 5.430798 -5.639714 4.471609
15 1 0 8.971007 -7.443018 3.410010
16 8 0 8.228581 -8.960133 2.360000
17 1 0 7.908859 -8.489860 4.335857
18 1 0 5.954560 -7.660198 3.109813
19 1 0 7.430160 -9.455859 2.239155
20 1 0 7.226355 -6.214400 5.091581
21 1 0 4.932272 -5.481590 3.680201
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.528935 0.000000
3 C 2.384040 1.528035 0.000000
4 C 2.344807 2.377884 1.536489 0.000000
5 O 1.414891 2.331945 2.357269 1.409266 0.000000
6 C 1.516452 2.578189 3.747132 3.559575 2.392658
7 H 2.158734 1.086128 2.159607 2.800958 2.793530
8 H 2.198558 1.082728 2.176718 3.328258 3.265005
9 C 3.407873 3.258016 2.551675 1.523856 2.411661
10 H 2.153265 2.870745 4.261637 4.396089 3.336685
11 H 2.148752 3.501308 4.473802 4.003039 2.642433
12 H 2.149781 2.817788 3.933117 3.643550 2.661594
13 H 1.089713 2.155454 2.815716 2.917587 2.041204
14 O 3.073538 2.443390 1.405459 2.447864 3.154841
15 H 3.353292 3.031028 2.766045 2.151138 2.695870
16 O 4.091240 4.360767 3.796664 2.439756 2.841678
17 H 4.252664 3.817595 2.792310 2.137922 3.336896
18 H 3.084644 3.258089 2.159426 1.087801 2.036082
19 H 4.434498 4.807080 4.048494 2.594989 3.064609
20 H 3.330379 2.185185 1.081222 2.188280 3.248511
21 H 2.809858 2.650412 1.947933 2.575081 2.922586
6 7 8 9 10
6 C 0.000000
7 H 2.679474 0.000000
8 H 3.091920 1.759768 0.000000
9 C 4.228800 3.169487 4.289226 0.000000
10 H 1.086035 2.959228 3.013267 5.130443 0.000000
11 H 1.083842 3.700131 4.029828 4.688327 1.760457
12 H 1.084651 2.500551 3.490707 3.908866 1.765092
13 H 2.132386 3.031302 2.413147 4.225696 2.472042
14 O 4.563208 3.335389 2.586130 3.700631 4.946624
15 H 3.894834 2.593308 4.053257 1.082895 4.713458
16 O 4.644018 4.263793 5.431319 1.396277 5.669479
17 H 5.204722 3.735372 4.740414 1.089984 6.039853
18 H 4.373090 3.831017 4.072279 2.139388 5.215527
19 H 5.134056 4.892256 5.842176 1.935654 6.177352
20 H 4.549060 2.408633 2.698348 2.621942 5.019800
21 H 4.302208 3.674020 2.776858 4.025808 4.689393
11 12 13 14 15
11 H 0.000000
12 H 1.756817 0.000000
13 H 2.463473 3.038376 0.000000
14 O 5.175045 5.000476 2.994529 0.000000
15 H 4.497359 3.354529 4.334331 4.112418 0.000000
16 O 4.821422 4.259843 4.872694 4.828215 1.988807
17 H 5.726099 4.897341 4.990346 3.779226 1.755343
18 H 4.646959 4.583141 3.357115 2.492222 3.039119
19 H 5.199640 4.909409 5.050957 4.852243 2.792246
20 H 5.357417 4.543599 3.857086 1.984605 2.716799
21 H 4.759626 4.908213 2.442373 0.948608 4.497954
16 17 18 19 20
16 O 0.000000
17 H 2.056062 0.000000
18 H 2.724559 2.451695 0.000000
19 H 0.947536 2.357640 2.481903 0.000000
20 H 4.000630 2.492920 2.763187 4.322607 0.000000
21 H 4.970799 4.282482 2.473207 4.910283 2.791384
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.331018 0.664786 -0.296597
2 6 0 -1.327218 -0.351515 0.845663
3 6 0 -0.259481 -1.348551 0.397614
4 6 0 0.740555 -0.433331 -0.325642
5 8 0 0.004714 0.686279 -0.762724
6 6 0 -1.756100 2.071719 0.076861
7 1 0 -1.027741 0.129070 1.772500
8 1 0 -2.285483 -0.830682 1.001952
9 6 0 1.899251 0.001807 0.563299
10 1 0 -2.788349 2.081622 0.414254
11 1 0 -1.668518 2.731394 -0.778635
12 1 0 -1.125298 2.458926 0.869721
13 1 0 -1.972219 0.308238 -1.102331
14 8 0 -0.772501 -2.354198 -0.439524
15 1 0 1.521716 0.483637 1.456590
16 8 0 2.743928 0.930993 -0.047213
17 1 0 2.452846 -0.884849 0.872232
18 1 0 1.139878 -0.947171 -1.197319
19 1 0 3.065789 0.583219 -0.867752
20 1 0 0.192527 -1.874659 1.227036
21 1 0 -1.110227 -1.972831 -1.239747
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9166233 1.4514720 0.9654137
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 508.5115577335 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999978 -0.001017 0.000729 -0.006486 Ang= -0.76 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749102023 A.U. after 10 cycles
NFock= 10 Conv=0.56D-08 -V/T= 2.0012
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 0.000252885 -0.000287610 0.000453082
2 6 -0.000662066 0.000062848 0.000154484
3 6 -0.000170616 0.000639921 -0.000434185
4 6 0.000014206 -0.000405483 0.000098632
5 8 0.000249369 0.000105620 0.000093570
6 6 -0.000019193 0.000007255 0.000028101
7 1 -0.000013416 -0.000061456 -0.000108756
8 1 0.000223006 0.000069688 0.000061525
9 6 -0.000360648 0.000010587 0.000047986
10 1 0.000000250 -0.000028176 -0.000020408
11 1 0.000022388 0.000028311 0.000022346
12 1 -0.000072571 0.000015656 -0.000000494
13 1 -0.000328205 0.000097203 -0.000031825
14 8 0.000441193 -0.000248244 -0.000720548
15 1 -0.000139159 -0.000129415 -0.000142398
16 8 -0.000019815 -0.000181786 0.000060846
17 1 0.000076714 -0.000020125 -0.000033527
18 1 0.000024919 0.000021334 0.000011303
19 1 0.000159922 0.000257471 0.000009066
20 1 -0.000194227 0.000111797 -0.000027155
21 1 0.000515062 -0.000065395 0.000478355
-------------------------------------------------------------------
Cartesian Forces: Max 0.000720548 RMS 0.000237551
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001031282 RMS 0.000165007
Search for a local minimum.
Step number 10 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 6 7 8 9 10
DE= -2.34D-05 DEPred=-1.80D-05 R= 1.30D+00
TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0077D-01
Trust test= 1.30D+00 RLast= 1.00D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00117 0.00240 0.00318 0.00392 0.00854
Eigenvalues --- 0.01236 0.02867 0.03506 0.04323 0.04382
Eigenvalues --- 0.04841 0.05309 0.05572 0.05630 0.05713
Eigenvalues --- 0.05843 0.05984 0.06038 0.06776 0.07076
Eigenvalues --- 0.07488 0.07890 0.08410 0.11804 0.12347
Eigenvalues --- 0.14058 0.15475 0.15933 0.15958 0.16025
Eigenvalues --- 0.16236 0.16314 0.16589 0.19557 0.22111
Eigenvalues --- 0.24096 0.26368 0.26809 0.28106 0.29566
Eigenvalues --- 0.30042 0.33327 0.33446 0.33622 0.33739
Eigenvalues --- 0.33847 0.33909 0.33929 0.34186 0.34463
Eigenvalues --- 0.34721 0.34963 0.37616 0.41569 0.47950
Eigenvalues --- 0.49443 0.65145
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7
RFO step: Lambda=-2.40180747D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.84775 -0.42611 -0.70782 0.28618
Iteration 1 RMS(Cart)= 0.01333644 RMS(Int)= 0.00012274
Iteration 2 RMS(Cart)= 0.00016980 RMS(Int)= 0.00003994
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003994
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88927 -0.00029 -0.00044 -0.00081 -0.00120 2.88807
R2 2.67376 0.00000 -0.00057 0.00024 -0.00032 2.67344
R3 2.86568 -0.00006 0.00079 -0.00078 0.00001 2.86569
R4 2.05926 0.00034 -0.00061 0.00066 0.00006 2.05932
R5 2.88757 -0.00048 0.00079 -0.00102 -0.00021 2.88736
R6 2.05249 -0.00002 0.00100 -0.00032 0.00068 2.05317
R7 2.04606 0.00002 0.00016 -0.00001 0.00015 2.04621
R8 2.90354 0.00005 0.00211 -0.00028 0.00179 2.90534
R9 2.65593 -0.00103 -0.00022 -0.00058 -0.00081 2.65512
R10 2.04321 -0.00013 0.00009 -0.00024 -0.00016 2.04306
R11 2.66313 -0.00014 0.00073 -0.00022 0.00046 2.66359
R12 2.87967 -0.00019 0.00073 -0.00138 -0.00065 2.87902
R13 2.05565 -0.00003 0.00055 -0.00018 0.00037 2.05601
R14 2.05231 -0.00003 0.00016 -0.00012 0.00004 2.05235
R15 2.04817 -0.00003 0.00033 -0.00021 0.00011 2.04828
R16 2.04969 -0.00007 0.00007 -0.00009 -0.00002 2.04968
R17 2.04638 -0.00019 0.00017 -0.00012 0.00005 2.04643
R18 2.63858 -0.00008 0.00013 0.00003 0.00015 2.63874
R19 2.05977 -0.00003 -0.00010 -0.00000 -0.00010 2.05967
R20 1.79261 -0.00068 -0.00134 0.00068 -0.00067 1.79194
R21 1.79058 -0.00027 0.00017 -0.00012 0.00004 1.79063
A1 1.82748 0.00018 -0.00186 -0.00001 -0.00193 1.82555
A2 2.01907 -0.00009 0.00056 -0.00085 -0.00024 2.01883
A3 1.91386 -0.00003 0.00171 -0.00019 0.00151 1.91537
A4 1.90887 -0.00005 0.00062 -0.00087 -0.00022 1.90865
A5 1.89323 -0.00006 -0.00005 0.00174 0.00170 1.89493
A6 1.89728 0.00006 -0.00102 0.00034 -0.00069 1.89659
A7 1.78892 -0.00021 0.00398 -0.00216 0.00173 1.79065
A8 1.92207 0.00003 -0.00422 0.00073 -0.00348 1.91859
A9 1.98211 0.00008 0.00248 0.00003 0.00250 1.98461
A10 1.92438 0.00004 -0.00471 0.00219 -0.00250 1.92188
A11 1.95196 0.00014 0.00347 -0.00122 0.00225 1.95421
A12 1.89302 -0.00007 -0.00109 0.00045 -0.00064 1.89238
A13 1.77640 0.00037 -0.00017 0.00138 0.00108 1.77748
A14 1.96760 -0.00016 0.00410 -0.00048 0.00366 1.97126
A15 1.96566 -0.00004 -0.00365 0.00123 -0.00238 1.96328
A16 1.96428 -0.00018 0.00250 -0.00149 0.00104 1.96532
A17 1.95934 -0.00008 -0.00069 -0.00033 -0.00098 1.95836
A18 1.83522 0.00007 -0.00193 -0.00032 -0.00228 1.83294
A19 1.85394 -0.00030 0.00388 -0.00148 0.00226 1.85621
A20 1.97185 0.00022 -0.00127 0.00103 -0.00019 1.97166
A21 1.91214 0.00005 -0.00087 -0.00046 -0.00131 1.91083
A22 1.92953 0.00012 -0.00218 -0.00009 -0.00220 1.92733
A23 1.89486 0.00007 0.00131 -0.00009 0.00125 1.89612
A24 1.89991 -0.00017 -0.00070 0.00100 0.00027 1.90018
A25 1.95917 -0.00001 -0.00009 -0.00023 -0.00058 1.95859
A26 1.92986 0.00002 0.00007 -0.00019 -0.00012 1.92974
A27 1.92586 0.00003 0.00031 -0.00028 0.00003 1.92589
A28 1.92645 -0.00004 -0.00040 0.00002 -0.00038 1.92607
A29 1.89280 -0.00003 -0.00029 0.00023 -0.00007 1.89273
A30 1.89909 0.00001 0.00012 0.00010 0.00022 1.89931
A31 1.88883 0.00000 0.00019 0.00014 0.00033 1.88916
A32 1.92109 0.00002 -0.00185 0.00050 -0.00135 1.91974
A33 1.97681 0.00007 0.00137 -0.00094 0.00043 1.97724
A34 1.89573 0.00005 0.00059 -0.00027 0.00032 1.89605
A35 1.84990 -0.00011 -0.00004 -0.00010 -0.00014 1.84976
A36 1.88096 0.00001 0.00043 0.00033 0.00076 1.88172
A37 1.93694 -0.00004 -0.00059 0.00055 -0.00004 1.93689
A38 1.92277 -0.00030 0.00137 -0.00071 0.00066 1.92343
A39 1.91759 -0.00013 -0.00054 0.00012 -0.00042 1.91717
D1 -0.55757 0.00004 -0.00385 -0.00432 -0.00814 -0.56571
D2 1.49005 -0.00002 -0.00902 -0.00261 -0.01162 1.47842
D3 -2.66632 -0.00004 -0.01182 -0.00148 -0.01328 -2.67960
D4 -2.65976 0.00003 -0.00364 -0.00272 -0.00635 -2.66611
D5 -0.61214 -0.00003 -0.00881 -0.00102 -0.00984 -0.62198
D6 1.51468 -0.00005 -0.01161 0.00012 -0.01149 1.50318
D7 1.47064 0.00005 -0.00409 -0.00239 -0.00647 1.46417
D8 -2.76492 -0.00001 -0.00926 -0.00069 -0.00996 -2.77489
D9 -0.63811 -0.00003 -0.01206 0.00045 -0.01162 -0.64972
D10 0.29227 0.00006 0.01766 0.00503 0.02264 0.31491
D11 2.46624 0.00002 0.01755 0.00352 0.02106 2.48730
D12 -1.75017 0.00002 0.01665 0.00444 0.02109 -1.72908
D13 -1.10894 0.00007 -0.00117 0.00039 -0.00080 -1.10973
D14 3.08023 0.00006 -0.00105 0.00041 -0.00065 3.07957
D15 0.99332 0.00007 -0.00124 0.00041 -0.00084 0.99248
D16 3.11677 -0.00007 0.00040 0.00159 0.00201 3.11877
D17 1.02275 -0.00007 0.00052 0.00161 0.00215 1.02489
D18 -1.06416 -0.00007 0.00034 0.00161 0.00196 -1.06220
D19 1.05253 0.00001 0.00069 -0.00021 0.00048 1.05301
D20 -1.04149 0.00000 0.00081 -0.00019 0.00062 -1.04087
D21 -3.12840 0.00001 0.00063 -0.00019 0.00044 -3.12796
D22 0.59747 -0.00003 -0.01066 0.00286 -0.00783 0.58963
D23 -1.51089 0.00004 -0.01555 0.00402 -0.01155 -1.52244
D24 2.69900 0.00009 -0.01336 0.00390 -0.00949 2.68950
D25 -1.44850 0.00004 -0.00585 0.00220 -0.00364 -1.45215
D26 2.72633 0.00011 -0.01074 0.00336 -0.00736 2.71896
D27 0.65303 0.00015 -0.00855 0.00325 -0.00531 0.64772
D28 2.72687 0.00001 -0.00356 0.00094 -0.00262 2.72425
D29 0.61851 0.00008 -0.00845 0.00210 -0.00634 0.61218
D30 -1.45478 0.00012 -0.00626 0.00199 -0.00428 -1.45906
D31 -0.44272 0.00004 0.02165 -0.00020 0.02144 -0.42128
D32 1.67556 0.00012 0.02081 -0.00069 0.02011 1.69568
D33 -2.48623 0.00009 0.01842 0.00095 0.01939 -2.46684
D34 1.66795 -0.00002 0.02766 -0.00066 0.02697 1.69492
D35 -2.49695 0.00007 0.02681 -0.00116 0.02565 -2.47131
D36 -0.37556 0.00004 0.02443 0.00049 0.02492 -0.35064
D37 -2.54868 -0.00010 0.02641 -0.00233 0.02408 -2.52460
D38 -0.43039 -0.00002 0.02556 -0.00282 0.02275 -0.40764
D39 1.69100 -0.00005 0.02318 -0.00118 0.02203 1.71303
D40 1.09445 0.00007 -0.01320 -0.00114 -0.01439 1.08006
D41 -0.90278 -0.00018 -0.01726 -0.00161 -0.01881 -0.92159
D42 -3.04088 -0.00002 -0.01658 -0.00012 -0.01670 -3.05758
D43 0.09848 -0.00011 -0.02483 -0.00325 -0.02810 0.07038
D44 -2.04671 -0.00027 -0.02446 -0.00351 -0.02800 -2.07470
D45 2.15349 -0.00018 -0.02312 -0.00463 -0.02778 2.12571
D46 -0.97656 0.00003 -0.00107 0.00031 -0.00070 -0.97725
D47 -3.04383 0.00011 -0.00063 0.00070 0.00013 -3.04370
D48 1.07896 0.00008 -0.00126 0.00084 -0.00036 1.07860
D49 1.09841 -0.00012 0.00155 -0.00095 0.00053 1.09895
D50 -0.96885 -0.00003 0.00199 -0.00057 0.00136 -0.96750
D51 -3.12925 -0.00007 0.00136 -0.00043 0.00087 -3.12838
D52 -3.10484 -0.00006 0.00140 -0.00049 0.00091 -3.10393
D53 1.11108 0.00002 0.00184 -0.00011 0.00173 1.11281
D54 -1.04932 -0.00001 0.00122 0.00003 0.00125 -1.04807
D55 -0.97351 0.00003 0.02151 -0.00141 0.02009 -0.95342
D56 -3.08156 0.00005 0.02302 -0.00142 0.02160 -3.05996
D57 1.16415 0.00012 0.02283 -0.00204 0.02080 1.18495
Item Value Threshold Converged?
Maximum Force 0.001031 0.000450 NO
RMS Force 0.000165 0.000300 YES
Maximum Displacement 0.050569 0.001800 NO
RMS Displacement 0.013311 0.001200 NO
Predicted change in Energy=-1.201842D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.126570 -5.042439 1.972087
2 6 0 7.480812 -4.798976 3.438693
3 6 0 6.769403 -5.949723 4.148791
4 6 0 6.878459 -7.077394 3.109475
5 8 0 7.031782 -6.449283 1.857002
6 6 0 8.127804 -4.521577 0.959231
7 1 0 8.555150 -4.880654 3.578639
8 1 0 7.159757 -3.833711 3.809719
9 6 0 8.043688 -8.021739 3.376952
10 1 0 8.199067 -3.439297 1.015026
11 1 0 7.824350 -4.793972 -0.045039
12 1 0 9.108189 -4.946860 1.144778
13 1 0 6.150870 -4.609712 1.752321
14 8 0 5.437896 -5.648658 4.481296
15 1 0 8.969426 -7.462210 3.428492
16 8 0 8.225074 -8.973372 2.371311
17 1 0 7.889139 -8.500462 4.343845
18 1 0 5.954766 -7.652220 3.099463
19 1 0 7.418215 -9.449626 2.229786
20 1 0 7.240047 -6.211211 5.086330
21 1 0 4.934536 -5.478906 3.695801
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.528299 0.000000
3 C 2.385115 1.527926 0.000000
4 C 2.344410 2.379581 1.537437 0.000000
5 O 1.414723 2.329568 2.360232 1.409510 0.000000
6 C 1.516457 2.577456 3.749419 3.566036 2.392344
7 H 2.155928 1.086489 2.157979 2.803048 2.783034
8 H 2.199776 1.082807 2.178268 3.330308 3.266603
9 C 3.419208 3.272132 2.552017 1.523513 2.409734
10 H 2.153202 2.870327 4.262236 4.400735 3.336389
11 H 2.148820 3.500633 4.476257 4.007454 2.643100
12 H 2.149509 2.816429 3.936972 3.656625 2.660076
13 H 1.089743 2.156018 2.814476 2.908730 2.042299
14 O 3.084680 2.445912 1.405031 2.449164 3.173073
15 H 3.372318 3.051048 2.765239 2.149883 2.692594
16 O 4.101016 4.372507 3.797481 2.439875 2.838923
17 H 4.262004 3.832366 2.792512 2.137818 3.335683
18 H 3.074908 3.253444 2.159449 1.087995 2.037334
19 H 4.424338 4.805613 4.043866 2.587020 3.048008
20 H 3.328276 2.183366 1.081139 2.188373 3.244782
21 H 2.822535 2.648005 1.947718 2.584140 2.953176
6 7 8 9 10
6 C 0.000000
7 H 2.678219 0.000000
8 H 3.087969 1.759718 0.000000
9 C 4.254831 3.188838 4.302116 0.000000
10 H 1.086058 2.962501 3.007662 5.157675 0.000000
11 H 1.083902 3.697651 4.027771 4.709205 1.760482
12 H 1.084642 2.496781 3.483877 3.945966 1.765244
13 H 2.131907 3.031403 2.419279 4.226596 2.471555
14 O 4.572839 3.334951 2.590339 3.693406 4.951804
15 H 3.931018 2.618893 4.072620 1.082922 4.754166
16 O 4.671393 4.279829 5.442429 1.396359 5.697909
17 H 5.229158 3.759271 4.753509 1.089928 6.065680
18 H 4.370768 3.830559 4.066630 2.139425 5.208693
19 H 5.138433 4.897706 5.839648 1.935476 6.181377
20 H 4.547079 2.402710 2.699758 2.616453 5.017843
21 H 4.313033 3.671577 2.769703 4.029205 4.690812
11 12 13 14 15
11 H 0.000000
12 H 1.757067 0.000000
13 H 2.462720 3.037847 0.000000
14 O 5.187808 5.009584 3.005835 0.000000
15 H 4.527263 3.400234 4.346326 4.107198 0.000000
16 O 4.844245 4.300823 4.871037 4.824326 1.988795
17 H 5.744960 4.934390 4.987536 3.763014 1.755807
18 H 4.642501 4.591715 3.333183 2.488148 3.038509
19 H 5.197585 4.930330 5.025824 4.841314 2.791590
20 H 5.355458 4.541407 3.855739 1.982494 2.702624
21 H 4.776404 4.920383 2.451954 0.948255 4.503918
16 17 18 19 20
16 O 0.000000
17 H 2.056061 0.000000
18 H 2.725792 2.451489 0.000000
19 H 0.947559 2.364726 2.475618 0.000000
20 H 3.996391 2.492643 2.770577 4.321911 0.000000
21 H 4.979277 4.275446 2.473819 4.907593 2.790201
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.341691 0.650040 -0.299163
2 6 0 -1.330140 -0.372492 0.836614
3 6 0 -0.241587 -1.349300 0.394509
4 6 0 0.745919 -0.416471 -0.325474
5 8 0 0.000209 0.704028 -0.743944
6 6 0 -1.802980 2.044742 0.077218
7 1 0 -1.043534 0.110411 1.766733
8 1 0 -2.281572 -0.867149 0.986830
9 6 0 1.906831 0.018037 0.560290
10 1 0 -2.839761 2.029474 0.400285
11 1 0 -1.718445 2.711856 -0.772874
12 1 0 -1.191698 2.440179 0.881215
13 1 0 -1.963775 0.285570 -1.116301
14 8 0 -0.727397 -2.369551 -0.440470
15 1 0 1.530131 0.486461 1.461065
16 8 0 2.739521 0.961789 -0.044506
17 1 0 2.470118 -0.867182 0.855315
18 1 0 1.143201 -0.918121 -1.205387
19 1 0 3.044387 0.633648 -0.879520
20 1 0 0.215929 -1.863607 1.228194
21 1 0 -1.081751 -1.999001 -1.238163
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9166245 1.4468300 0.9608931
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 508.2059260870 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999971 -0.001405 0.000634 -0.007454 Ang= -0.87 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749120445 A.U. after 10 cycles
NFock= 10 Conv=0.60D-08 -V/T= 2.0012
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 0.000158232 -0.000514732 0.000382717
2 6 -0.000072032 0.000071361 0.000191455
3 6 -0.000070937 0.000436082 -0.000263768
4 6 -0.000005985 -0.000291794 -0.000069371
5 8 0.000312504 0.000340313 0.000169597
6 6 -0.000064082 -0.000097335 0.000006785
7 1 -0.000207885 0.000022280 -0.000048831
8 1 0.000047675 -0.000012638 0.000038200
9 6 -0.000199980 0.000034691 -0.000116666
10 1 -0.000000229 -0.000066691 -0.000012450
11 1 0.000054088 0.000029143 0.000055815
12 1 -0.000071399 0.000032478 -0.000030756
13 1 -0.000515219 0.000070803 0.000076784
14 8 0.000403332 0.000000821 -0.000566354
15 1 -0.000107699 -0.000128964 -0.000038365
16 8 -0.000177832 -0.000126016 0.000088592
17 1 0.000043789 -0.000004973 -0.000022698
18 1 0.000038090 0.000068031 0.000031945
19 1 0.000232165 0.000169146 0.000017458
20 1 -0.000093927 -0.000029403 -0.000029327
21 1 0.000297332 -0.000002602 0.000139240
-------------------------------------------------------------------
Cartesian Forces: Max 0.000566354 RMS 0.000189945
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000765459 RMS 0.000164363
Search for a local minimum.
Step number 11 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 6 7 8 9 10
11
DE= -1.84D-05 DEPred=-1.20D-05 R= 1.53D+00
TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.3143D-01
Trust test= 1.53D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00058 0.00236 0.00318 0.00395 0.00787
Eigenvalues --- 0.01249 0.02953 0.03716 0.04328 0.04396
Eigenvalues --- 0.04956 0.05327 0.05575 0.05631 0.05682
Eigenvalues --- 0.05801 0.06004 0.06257 0.06770 0.07337
Eigenvalues --- 0.07560 0.07929 0.08561 0.11810 0.12813
Eigenvalues --- 0.14066 0.15554 0.15899 0.15949 0.16033
Eigenvalues --- 0.16282 0.16331 0.16649 0.19410 0.22119
Eigenvalues --- 0.24468 0.26273 0.26954 0.28145 0.29529
Eigenvalues --- 0.29870 0.33322 0.33446 0.33632 0.33773
Eigenvalues --- 0.33876 0.33924 0.33943 0.34188 0.34415
Eigenvalues --- 0.34786 0.36436 0.38032 0.41510 0.47638
Eigenvalues --- 0.53524 0.57513
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7
RFO step: Lambda=-3.05960159D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.37055 0.44052 -0.51320 -0.59061 0.29274
Iteration 1 RMS(Cart)= 0.01594774 RMS(Int)= 0.00018293
Iteration 2 RMS(Cart)= 0.00024807 RMS(Int)= 0.00008424
Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008424
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88807 -0.00021 -0.00092 -0.00048 -0.00132 2.88675
R2 2.67344 -0.00030 -0.00056 -0.00007 -0.00061 2.67282
R3 2.86569 -0.00010 0.00071 -0.00070 0.00001 2.86570
R4 2.05932 0.00047 -0.00044 0.00062 0.00018 2.05949
R5 2.88736 -0.00052 0.00038 -0.00068 -0.00024 2.88712
R6 2.05317 -0.00021 0.00116 -0.00049 0.00067 2.05384
R7 2.04621 -0.00001 0.00018 -0.00000 0.00018 2.04639
R8 2.90534 -0.00000 0.00253 -0.00040 0.00205 2.90739
R9 2.65512 -0.00077 -0.00077 -0.00011 -0.00089 2.65424
R10 2.04306 -0.00006 -0.00003 -0.00011 -0.00014 2.04292
R11 2.66359 -0.00029 0.00091 -0.00040 0.00042 2.66401
R12 2.87902 -0.00014 0.00034 -0.00104 -0.00070 2.87832
R13 2.05601 -0.00007 0.00059 -0.00016 0.00042 2.05644
R14 2.05235 -0.00007 0.00013 -0.00008 0.00005 2.05240
R15 2.04828 -0.00007 0.00032 -0.00021 0.00012 2.04839
R16 2.04968 -0.00008 0.00005 -0.00010 -0.00004 2.04963
R17 2.04643 -0.00016 0.00008 0.00001 0.00008 2.04651
R18 2.63874 -0.00010 0.00023 -0.00005 0.00018 2.63892
R19 2.05967 -0.00002 -0.00018 0.00005 -0.00013 2.05954
R20 1.79194 -0.00027 -0.00165 0.00081 -0.00084 1.79111
R21 1.79063 -0.00029 0.00009 -0.00005 0.00004 1.79067
A1 1.82555 0.00027 -0.00233 0.00008 -0.00238 1.82317
A2 2.01883 -0.00008 0.00039 -0.00045 0.00002 2.01885
A3 1.91537 -0.00009 0.00223 -0.00073 0.00150 1.91688
A4 1.90865 -0.00017 0.00054 -0.00088 -0.00028 1.90838
A5 1.89493 -0.00008 0.00028 0.00165 0.00195 1.89688
A6 1.89659 0.00014 -0.00113 0.00046 -0.00069 1.89590
A7 1.79065 -0.00038 0.00392 -0.00223 0.00151 1.79216
A8 1.91859 0.00013 -0.00525 0.00138 -0.00385 1.91474
A9 1.98461 0.00010 0.00336 -0.00050 0.00288 1.98749
A10 1.92188 0.00013 -0.00511 0.00246 -0.00261 1.91927
A11 1.95421 0.00010 0.00427 -0.00183 0.00244 1.95665
A12 1.89238 -0.00008 -0.00132 0.00075 -0.00057 1.89181
A13 1.77748 0.00039 0.00031 0.00110 0.00114 1.77862
A14 1.97126 -0.00036 0.00480 -0.00112 0.00376 1.97502
A15 1.96328 0.00000 -0.00392 0.00139 -0.00244 1.96084
A16 1.96532 -0.00013 0.00219 -0.00111 0.00113 1.96645
A17 1.95836 -0.00014 -0.00058 -0.00058 -0.00106 1.95730
A18 1.83294 0.00020 -0.00262 0.00027 -0.00241 1.83053
A19 1.85621 -0.00031 0.00378 -0.00107 0.00242 1.85862
A20 1.97166 0.00017 -0.00070 0.00043 -0.00014 1.97151
A21 1.91083 0.00004 -0.00120 -0.00045 -0.00160 1.90924
A22 1.92733 0.00023 -0.00253 -0.00014 -0.00254 1.92479
A23 1.89612 -0.00000 0.00153 0.00003 0.00162 1.89774
A24 1.90018 -0.00013 -0.00072 0.00113 0.00034 1.90052
A25 1.95859 -0.00001 -0.00025 -0.00044 -0.00127 1.95732
A26 1.92974 0.00000 -0.00006 -0.00002 -0.00008 1.92967
A27 1.92589 0.00005 0.00032 -0.00022 0.00010 1.92599
A28 1.92607 0.00001 -0.00042 -0.00006 -0.00048 1.92559
A29 1.89273 -0.00002 -0.00032 0.00023 -0.00009 1.89265
A30 1.89931 -0.00001 0.00019 0.00004 0.00023 1.89954
A31 1.88916 -0.00003 0.00029 0.00004 0.00033 1.88949
A32 1.91974 0.00003 -0.00192 0.00049 -0.00142 1.91832
A33 1.97724 0.00010 0.00135 -0.00077 0.00058 1.97782
A34 1.89605 0.00000 0.00062 -0.00037 0.00024 1.89629
A35 1.84976 -0.00008 -0.00012 0.00016 0.00004 1.84980
A36 1.88172 -0.00001 0.00066 0.00009 0.00076 1.88248
A37 1.93689 -0.00005 -0.00068 0.00045 -0.00023 1.93667
A38 1.92343 -0.00030 0.00139 -0.00077 0.00062 1.92405
A39 1.91717 -0.00000 -0.00066 0.00032 -0.00034 1.91683
D1 -0.56571 -0.00005 -0.00635 -0.00433 -0.01062 -0.57632
D2 1.47842 -0.00005 -0.01246 -0.00206 -0.01450 1.46392
D3 -2.67960 0.00001 -0.01571 -0.00040 -0.01609 -2.69569
D4 -2.66611 0.00001 -0.00561 -0.00301 -0.00860 -2.67470
D5 -0.62198 0.00001 -0.01172 -0.00074 -0.01249 -0.63446
D6 1.50318 0.00007 -0.01497 0.00091 -0.01407 1.48911
D7 1.46417 -0.00005 -0.00621 -0.00270 -0.00891 1.45526
D8 -2.77489 -0.00005 -0.01232 -0.00044 -0.01279 -2.78768
D9 -0.64972 0.00002 -0.01557 0.00122 -0.01438 -0.66410
D10 0.31491 0.00016 0.02303 0.00506 0.02801 0.34292
D11 2.48730 0.00014 0.02239 0.00408 0.02644 2.51374
D12 -1.72908 0.00017 0.02151 0.00509 0.02659 -1.70250
D13 -1.10973 0.00008 -0.00129 0.00032 -0.00100 -1.11073
D14 3.07957 0.00008 -0.00107 0.00020 -0.00091 3.07866
D15 0.99248 0.00008 -0.00136 0.00032 -0.00107 0.99141
D16 3.11877 -0.00009 0.00105 0.00115 0.00225 3.12102
D17 1.02489 -0.00010 0.00127 0.00103 0.00234 1.02723
D18 -1.06220 -0.00010 0.00098 0.00116 0.00218 -1.06002
D19 1.05301 0.00002 0.00106 -0.00060 0.00045 1.05346
D20 -1.04087 0.00001 0.00128 -0.00073 0.00055 -1.04033
D21 -3.12796 0.00001 0.00099 -0.00060 0.00038 -3.12758
D22 0.58963 0.00001 -0.01148 0.00269 -0.00886 0.58078
D23 -1.52244 0.00009 -0.01666 0.00389 -0.01281 -1.53525
D24 2.68950 0.00009 -0.01388 0.00334 -0.01061 2.67890
D25 -1.45215 0.00000 -0.00527 0.00119 -0.00408 -1.45623
D26 2.71896 0.00009 -0.01045 0.00239 -0.00804 2.71092
D27 0.64772 0.00008 -0.00767 0.00185 -0.00583 0.64189
D28 2.72425 -0.00005 -0.00294 -0.00023 -0.00319 2.72106
D29 0.61218 0.00003 -0.00813 0.00096 -0.00715 0.60503
D30 -1.45906 0.00003 -0.00534 0.00042 -0.00494 -1.46400
D31 -0.42128 -0.00002 0.02570 -0.00016 0.02551 -0.39577
D32 1.69568 0.00016 0.02469 -0.00079 0.02390 1.71957
D33 -2.46684 0.00013 0.02244 0.00063 0.02309 -2.44374
D34 1.69492 -0.00026 0.03270 -0.00137 0.03128 1.72619
D35 -2.47131 -0.00009 0.03168 -0.00201 0.02966 -2.44165
D36 -0.35064 -0.00011 0.02943 -0.00059 0.02886 -0.32178
D37 -2.52460 -0.00019 0.03042 -0.00218 0.02823 -2.49637
D38 -0.40764 -0.00002 0.02941 -0.00282 0.02661 -0.38102
D39 1.71303 -0.00004 0.02716 -0.00140 0.02581 1.73884
D40 1.08006 0.00004 -0.01762 0.00136 -0.01636 1.06370
D41 -0.92159 -0.00014 -0.02256 0.00142 -0.02103 -0.94262
D42 -3.05758 -0.00003 -0.02138 0.00260 -0.01878 -3.07636
D43 0.07038 -0.00014 -0.03090 -0.00324 -0.03415 0.03624
D44 -2.07470 -0.00028 -0.03096 -0.00301 -0.03399 -2.10870
D45 2.12571 -0.00026 -0.02951 -0.00432 -0.03389 2.09182
D46 -0.97725 0.00005 -0.00230 0.00064 -0.00155 -0.97880
D47 -3.04370 0.00007 -0.00171 0.00059 -0.00100 -3.04470
D48 1.07860 0.00006 -0.00223 0.00082 -0.00130 1.07730
D49 1.09895 -0.00007 0.00032 -0.00053 -0.00033 1.09862
D50 -0.96750 -0.00006 0.00091 -0.00058 0.00021 -0.96728
D51 -3.12838 -0.00006 0.00040 -0.00036 -0.00008 -3.12846
D52 -3.10393 -0.00002 0.00022 0.00011 0.00034 -3.10359
D53 1.11281 -0.00000 0.00081 0.00007 0.00088 1.11370
D54 -1.04807 -0.00001 0.00029 0.00029 0.00059 -1.04748
D55 -0.95342 0.00002 0.02529 -0.00249 0.02280 -0.93062
D56 -3.05996 -0.00002 0.02695 -0.00276 0.02419 -3.03577
D57 1.18495 0.00006 0.02657 -0.00320 0.02338 1.20833
Item Value Threshold Converged?
Maximum Force 0.000765 0.000450 NO
RMS Force 0.000164 0.000300 YES
Maximum Displacement 0.062316 0.001800 NO
RMS Displacement 0.015908 0.001200 NO
Predicted change in Energy=-1.076234D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.131345 -5.045677 1.966863
2 6 0 7.478649 -4.795070 3.433200
3 6 0 6.776489 -5.949486 4.146265
4 6 0 6.886019 -7.078353 3.106691
5 8 0 7.064758 -6.454103 1.855405
6 6 0 8.125038 -4.508213 0.955249
7 1 0 8.553722 -4.871225 3.573386
8 1 0 7.153492 -3.830184 3.801911
9 6 0 8.036689 -8.035761 3.388264
10 1 0 8.176525 -3.424718 1.009664
11 1 0 7.828620 -4.787375 -0.049332
12 1 0 9.112390 -4.915614 1.143821
13 1 0 6.148537 -4.630952 1.743630
14 8 0 5.446422 -5.658476 4.491275
15 1 0 8.967452 -7.485630 3.450300
16 8 0 8.220022 -8.989908 2.385226
17 1 0 7.865256 -8.512455 4.353236
18 1 0 5.955491 -7.642199 3.086210
19 1 0 7.404480 -9.443198 2.219912
20 1 0 7.255451 -6.207835 5.080370
21 1 0 4.938153 -5.475571 3.712456
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527602 0.000000
3 C 2.385915 1.527799 0.000000
4 C 2.343324 2.381429 1.538523 0.000000
5 O 1.414398 2.326614 2.363425 1.409735 0.000000
6 C 1.516461 2.576887 3.752125 3.573443 2.391854
7 H 2.152791 1.086846 2.156246 2.805434 2.770195
8 H 2.201208 1.082903 2.179943 3.332488 3.268289
9 C 3.432293 3.288694 2.552492 1.523140 2.407477
10 H 2.153169 2.870265 4.262959 4.405903 3.335937
11 H 2.148942 3.500081 4.478897 4.012176 2.643764
12 H 2.149151 2.815119 3.942080 3.672469 2.658213
13 H 1.089836 2.156567 2.811675 2.896824 2.043486
14 O 3.096312 2.448457 1.404562 2.450625 3.193720
15 H 3.394885 3.075051 2.764856 2.148559 2.688490
16 O 4.113052 4.386861 3.798580 2.440106 2.836485
17 H 4.272230 3.849011 2.792322 2.137622 3.334182
18 H 3.062270 3.247546 2.159405 1.088220 2.038854
19 H 4.413255 4.804442 4.038717 2.578307 3.030340
20 H 3.325649 2.181489 1.081064 2.188537 3.239971
21 H 2.835842 2.644842 1.947373 2.594233 2.988079
6 7 8 9 10
6 C 0.000000
7 H 2.677721 0.000000
8 H 3.083360 1.759725 0.000000
9 C 4.286136 3.211835 4.317178 0.000000
10 H 1.086082 2.967715 3.001273 5.190281 0.000000
11 H 1.083964 3.695523 4.025430 4.734170 1.760496
12 H 1.084619 2.493364 3.475756 3.991238 1.765393
13 H 2.131470 3.031610 2.426456 4.226425 2.471122
14 O 4.582747 3.334306 2.594603 3.684780 4.956284
15 H 3.974915 2.649799 4.095896 1.082965 4.803465
16 O 4.705257 4.299608 5.455935 1.396456 5.732835
17 H 5.258114 3.786913 4.768042 1.089861 6.096018
18 H 4.366898 3.829679 4.059420 2.139513 5.199248
19 H 5.145158 4.904649 5.837092 1.935358 6.187314
20 H 4.545495 2.396463 2.701495 2.610531 5.016449
21 H 4.323680 3.668367 2.760984 4.032443 4.690217
11 12 13 14 15
11 H 0.000000
12 H 1.757306 0.000000
13 H 2.462084 3.037306 0.000000
14 O 5.201037 5.019622 3.016343 0.000000
15 H 4.563435 3.456275 4.359838 4.101192 0.000000
16 O 4.872530 4.351699 4.868593 4.819412 1.988941
17 H 5.767162 4.979252 4.982292 3.743663 1.756274
18 H 4.635758 4.601429 3.302635 2.483649 3.037924
19 H 5.196734 4.957211 4.996193 4.828789 2.790843
20 H 5.353510 4.540317 3.853006 1.980256 2.687162
21 H 4.793690 4.933122 2.460628 0.947813 4.510467
16 17 18 19 20
16 O 0.000000
17 H 2.055938 0.000000
18 H 2.726866 2.451510 0.000000
19 H 0.947580 2.372692 2.468530 0.000000
20 H 3.991757 2.492360 2.779203 4.321111 0.000000
21 H 4.988263 4.266286 2.474153 4.904336 2.788775
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.353465 0.632968 -0.301678
2 6 0 -1.333007 -0.396725 0.826543
3 6 0 -0.221171 -1.349691 0.390828
4 6 0 0.751480 -0.396511 -0.325031
5 8 0 -0.005558 0.725128 -0.720215
6 6 0 -1.857280 2.012301 0.076826
7 1 0 -1.061301 0.088251 1.760464
8 1 0 -2.276240 -0.909147 0.969418
9 6 0 1.915841 0.036307 0.556382
10 1 0 -2.898613 1.967545 0.382107
11 1 0 -1.776055 2.687945 -0.766907
12 1 0 -1.269894 2.416879 0.893951
13 1 0 -1.952161 0.259493 -1.132234
14 8 0 -0.675958 -2.385039 -0.442249
15 1 0 1.541361 0.489323 1.465972
16 8 0 2.735317 0.995746 -0.041970
17 1 0 2.489504 -0.847533 0.834831
18 1 0 1.145270 -0.883520 -1.214960
19 1 0 3.019670 0.690131 -0.892647
20 1 0 0.242398 -1.851051 1.228946
21 1 0 -1.048732 -2.026901 -1.236683
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9180837 1.4406283 0.9556107
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 507.8651781582 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.18D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999962 -0.001710 0.000691 -0.008471 Ang= -0.99 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749132262 A.U. after 10 cycles
NFock= 10 Conv=0.71D-08 -V/T= 2.0012
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 0.000051948 -0.000672821 0.000256492
2 6 0.000543748 0.000105965 0.000222967
3 6 0.000071855 0.000242586 -0.000061689
4 6 0.000002681 -0.000220345 -0.000245408
5 8 0.000352670 0.000554437 0.000261118
6 6 -0.000100880 -0.000208407 0.000003602
7 1 -0.000398421 0.000119402 0.000014403
8 1 -0.000138264 -0.000106988 0.000007095
9 6 -0.000058559 0.000023492 -0.000239362
10 1 -0.000000983 -0.000112413 0.000001154
11 1 0.000078061 0.000027137 0.000095392
12 1 -0.000058292 0.000050828 -0.000064158
13 1 -0.000691436 0.000037488 0.000187841
14 8 0.000388681 0.000211335 -0.000333801
15 1 -0.000094780 -0.000131293 0.000053648
16 8 -0.000333696 -0.000036417 0.000078002
17 1 0.000006729 0.000017472 -0.000003360
18 1 0.000047956 0.000113470 0.000041070
19 1 0.000305472 0.000075240 0.000040126
20 1 0.000014597 -0.000173698 -0.000043924
21 1 0.000010914 0.000083529 -0.000271210
-------------------------------------------------------------------
Cartesian Forces: Max 0.000691436 RMS 0.000222264
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000599323 RMS 0.000202084
Search for a local minimum.
Step number 12 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 7 8 9 10 11
12
DE= -1.18D-05 DEPred=-1.08D-05 R= 1.10D+00
TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.4000D+00 3.9283D-01
Trust test= 1.10D+00 RLast= 1.31D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00045 0.00233 0.00318 0.00400 0.00706
Eigenvalues --- 0.01280 0.02998 0.03781 0.04335 0.04392
Eigenvalues --- 0.04942 0.05312 0.05577 0.05621 0.05650
Eigenvalues --- 0.05813 0.06000 0.06322 0.06752 0.07339
Eigenvalues --- 0.07605 0.07973 0.08661 0.11832 0.12879
Eigenvalues --- 0.14071 0.15681 0.15836 0.15949 0.16013
Eigenvalues --- 0.16333 0.16422 0.16747 0.19204 0.22121
Eigenvalues --- 0.24552 0.25626 0.26764 0.28171 0.29408
Eigenvalues --- 0.29710 0.33281 0.33449 0.33631 0.33733
Eigenvalues --- 0.33870 0.33928 0.33944 0.34165 0.34304
Eigenvalues --- 0.34779 0.36510 0.37481 0.41384 0.46632
Eigenvalues --- 0.50613 0.58480
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7
RFO step: Lambda=-2.98047399D-05.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 6
DidBck=F Rises=F RFO-DIIS coefs: 2.02100 -2.00000 1.04991 -0.07091 0.00000
RFO-DIIS coefs: 0.00000
Iteration 1 RMS(Cart)= 0.02433237 RMS(Int)= 0.00034103
Iteration 2 RMS(Cart)= 0.00059794 RMS(Int)= 0.00004779
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004779
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88675 -0.00013 -0.00023 -0.00134 -0.00154 2.88521
R2 2.67282 -0.00056 -0.00035 -0.00144 -0.00180 2.67102
R3 2.86570 -0.00016 0.00000 -0.00018 -0.00018 2.86552
R4 2.05949 0.00060 0.00011 0.00072 0.00083 2.06032
R5 2.88712 -0.00053 -0.00000 -0.00056 -0.00053 2.88659
R6 2.05384 -0.00040 0.00008 0.00017 0.00025 2.05409
R7 2.04639 -0.00005 0.00005 0.00013 0.00018 2.04657
R8 2.90739 -0.00003 0.00045 0.00260 0.00303 2.91042
R9 2.65424 -0.00047 -0.00012 -0.00087 -0.00098 2.65325
R10 2.04292 0.00001 0.00000 -0.00010 -0.00009 2.04282
R11 2.66401 -0.00043 -0.00003 0.00057 0.00049 2.66451
R12 2.87832 -0.00011 -0.00007 -0.00106 -0.00113 2.87719
R13 2.05644 -0.00010 0.00011 0.00039 0.00050 2.05694
R14 2.05240 -0.00011 0.00001 -0.00011 -0.00010 2.05229
R15 2.04839 -0.00012 0.00002 0.00002 0.00004 2.04844
R16 2.04963 -0.00008 -0.00002 -0.00011 -0.00012 2.04951
R17 2.04651 -0.00015 0.00007 -0.00013 -0.00007 2.04644
R18 2.63892 -0.00012 0.00005 0.00028 0.00033 2.63925
R19 2.05954 -0.00001 -0.00004 -0.00018 -0.00022 2.05932
R20 1.79111 0.00023 -0.00022 -0.00080 -0.00101 1.79009
R21 1.79067 -0.00031 0.00002 -0.00018 -0.00017 1.79050
A1 1.82317 0.00035 -0.00064 -0.00298 -0.00373 1.81944
A2 2.01885 -0.00007 0.00024 0.00086 0.00115 2.02000
A3 1.91688 -0.00016 0.00017 0.00091 0.00108 1.91796
A4 1.90838 -0.00027 -0.00011 -0.00066 -0.00071 1.90766
A5 1.89688 -0.00011 0.00041 0.00159 0.00202 1.89890
A6 1.89590 0.00024 -0.00006 0.00027 0.00019 1.89609
A7 1.79216 -0.00055 0.00003 -0.00013 -0.00020 1.79196
A8 1.91474 0.00024 -0.00073 -0.00332 -0.00404 1.91070
A9 1.98749 0.00013 0.00062 0.00280 0.00348 1.99097
A10 1.91927 0.00022 -0.00042 -0.00112 -0.00152 1.91775
A11 1.95665 0.00007 0.00043 0.00153 0.00200 1.95865
A12 1.89181 -0.00009 -0.00000 0.00002 0.00000 1.89181
A13 1.77862 0.00042 0.00015 0.00186 0.00190 1.78052
A14 1.97502 -0.00054 0.00058 0.00141 0.00202 1.97704
A15 1.96084 0.00004 -0.00041 -0.00086 -0.00123 1.95961
A16 1.96645 -0.00009 0.00032 -0.00023 0.00012 1.96657
A17 1.95730 -0.00019 -0.00026 -0.00064 -0.00085 1.95645
A18 1.83053 0.00033 -0.00039 -0.00147 -0.00189 1.82863
A19 1.85862 -0.00032 0.00047 0.00184 0.00215 1.86077
A20 1.97151 0.00012 -0.00008 0.00086 0.00086 1.97237
A21 1.90924 0.00004 -0.00039 -0.00217 -0.00255 1.90668
A22 1.92479 0.00033 -0.00064 -0.00268 -0.00326 1.92153
A23 1.89774 -0.00008 0.00052 0.00199 0.00255 1.90029
A24 1.90052 -0.00010 0.00015 0.00023 0.00035 1.90086
A25 1.95732 -0.00000 -0.00073 -0.00209 -0.00317 1.95415
A26 1.92967 -0.00002 0.00001 -0.00017 -0.00015 1.92951
A27 1.92599 0.00005 0.00006 0.00029 0.00035 1.92634
A28 1.92559 0.00007 -0.00012 -0.00038 -0.00050 1.92510
A29 1.89265 -0.00001 -0.00003 -0.00009 -0.00012 1.89253
A30 1.89954 -0.00003 0.00004 0.00016 0.00020 1.89974
A31 1.88949 -0.00006 0.00004 0.00019 0.00023 1.88972
A32 1.91832 0.00004 -0.00021 -0.00116 -0.00138 1.91694
A33 1.97782 0.00010 0.00024 0.00067 0.00091 1.97873
A34 1.89629 -0.00004 -0.00012 0.00003 -0.00009 1.89620
A35 1.84980 -0.00005 0.00027 0.00035 0.00061 1.85042
A36 1.88248 -0.00003 0.00006 0.00057 0.00064 1.88311
A37 1.93667 -0.00003 -0.00024 -0.00046 -0.00070 1.93597
A38 1.92405 -0.00027 0.00005 0.00040 0.00045 1.92451
A39 1.91683 0.00012 0.00008 0.00003 0.00011 1.91694
D1 -0.57632 -0.00014 -0.00318 -0.01680 -0.01996 -0.59628
D2 1.46392 -0.00007 -0.00396 -0.01959 -0.02355 1.44037
D3 -2.69569 0.00008 -0.00408 -0.02007 -0.02413 -2.71982
D4 -2.67470 -0.00001 -0.00273 -0.01437 -0.01710 -2.69180
D5 -0.63446 0.00006 -0.00351 -0.01716 -0.02069 -0.65515
D6 1.48911 0.00020 -0.00363 -0.01765 -0.02127 1.46784
D7 1.45526 -0.00015 -0.00297 -0.01611 -0.01909 1.43617
D8 -2.78768 -0.00008 -0.00375 -0.01891 -0.02268 -2.81036
D9 -0.66410 0.00007 -0.00387 -0.01939 -0.02327 -0.68737
D10 0.34292 0.00026 0.00767 0.03823 0.04586 0.38878
D11 2.51374 0.00024 0.00751 0.03710 0.04461 2.55835
D12 -1.70250 0.00031 0.00761 0.03797 0.04560 -1.65690
D13 -1.11073 0.00010 -0.00032 -0.00133 -0.00169 -1.11242
D14 3.07866 0.00009 -0.00034 -0.00130 -0.00167 3.07699
D15 0.99141 0.00009 -0.00034 -0.00148 -0.00186 0.98955
D16 3.12102 -0.00012 0.00042 0.00241 0.00288 3.12390
D17 1.02723 -0.00012 0.00041 0.00244 0.00289 1.03013
D18 -1.06002 -0.00012 0.00040 0.00226 0.00270 -1.05732
D19 1.05346 0.00002 0.00003 0.00072 0.00075 1.05421
D20 -1.04033 0.00002 0.00002 0.00075 0.00076 -1.03956
D21 -3.12758 0.00002 0.00001 0.00057 0.00057 -3.12701
D22 0.58078 0.00004 -0.00204 -0.00824 -0.01032 0.57046
D23 -1.53525 0.00015 -0.00284 -0.00984 -0.01269 -1.54794
D24 2.67890 0.00008 -0.00245 -0.00831 -0.01078 2.66811
D25 -1.45623 -0.00004 -0.00103 -0.00387 -0.00492 -1.46115
D26 2.71092 0.00008 -0.00184 -0.00547 -0.00729 2.70363
D27 0.64189 0.00000 -0.00144 -0.00394 -0.00538 0.63651
D28 2.72106 -0.00012 -0.00102 -0.00415 -0.00520 2.71586
D29 0.60503 -0.00000 -0.00182 -0.00575 -0.00758 0.59746
D30 -1.46400 -0.00008 -0.00143 -0.00422 -0.00567 -1.46967
D31 -0.39577 -0.00007 0.00648 0.03050 0.03698 -0.35879
D32 1.71957 0.00020 0.00595 0.02894 0.03490 1.75448
D33 -2.44374 0.00018 0.00581 0.02826 0.03411 -2.40964
D34 1.72619 -0.00050 0.00744 0.03322 0.04064 1.76683
D35 -2.44165 -0.00023 0.00692 0.03165 0.03857 -2.40308
D36 -0.32178 -0.00025 0.00678 0.03098 0.03777 -0.28401
D37 -2.49637 -0.00027 0.00699 0.03072 0.03771 -2.45866
D38 -0.38102 -0.00001 0.00647 0.02916 0.03564 -0.34539
D39 1.73884 -0.00003 0.00633 0.02849 0.03484 1.77368
D40 1.06370 0.00002 -0.00325 -0.01665 -0.01996 1.04373
D41 -0.94262 -0.00010 -0.00407 -0.01979 -0.02381 -0.96642
D42 -3.07636 -0.00003 -0.00369 -0.01789 -0.02158 -3.09794
D43 0.03624 -0.00017 -0.00904 -0.04394 -0.05293 -0.01669
D44 -2.10870 -0.00030 -0.00885 -0.04457 -0.05340 -2.16210
D45 2.09182 -0.00033 -0.00898 -0.04447 -0.05345 2.03837
D46 -0.97880 0.00008 -0.00096 -0.00398 -0.00489 -0.98369
D47 -3.04470 0.00004 -0.00130 -0.00405 -0.00531 -3.05001
D48 1.07730 0.00004 -0.00107 -0.00394 -0.00496 1.07234
D49 1.09862 -0.00003 -0.00085 -0.00293 -0.00384 1.09478
D50 -0.96728 -0.00006 -0.00120 -0.00300 -0.00426 -0.97154
D51 -3.12846 -0.00006 -0.00097 -0.00288 -0.00391 -3.13237
D52 -3.10359 0.00001 -0.00051 -0.00196 -0.00246 -3.10605
D53 1.11370 -0.00002 -0.00086 -0.00202 -0.00287 1.11082
D54 -1.04748 -0.00002 -0.00063 -0.00191 -0.00253 -1.05001
D55 -0.93062 0.00000 0.00514 0.02023 0.02536 -0.90525
D56 -3.03577 -0.00008 0.00508 0.02104 0.02612 -3.00965
D57 1.20833 -0.00000 0.00497 0.02040 0.02537 1.23370
Item Value Threshold Converged?
Maximum Force 0.000599 0.000450 NO
RMS Force 0.000202 0.000300 YES
Maximum Displacement 0.100175 0.001800 NO
RMS Displacement 0.024212 0.001200 NO
Predicted change in Energy=-1.482895D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.139908 -5.050115 1.961683
2 6 0 7.479300 -4.789654 3.427308
3 6 0 6.788176 -5.949061 4.142455
4 6 0 6.899351 -7.079392 3.102267
5 8 0 7.117769 -6.459346 1.854899
6 6 0 8.117573 -4.486038 0.949083
7 1 0 8.555043 -4.857314 3.567747
8 1 0 7.146839 -3.826105 3.793267
9 6 0 8.026154 -8.057674 3.404612
10 1 0 8.137463 -3.401460 1.001501
11 1 0 7.829722 -4.775454 -0.055113
12 1 0 9.116112 -4.864354 1.138962
13 1 0 6.144878 -4.665087 1.737248
14 8 0 5.458936 -5.668809 4.497293
15 1 0 8.965307 -7.523994 3.481490
16 8 0 8.208942 -9.017780 2.406935
17 1 0 7.829229 -8.529231 4.367109
18 1 0 5.958639 -7.625655 3.064120
19 1 0 7.383608 -9.440662 2.212673
20 1 0 7.274146 -6.204222 5.073755
21 1 0 4.947905 -5.470592 3.724706
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526789 0.000000
3 C 2.384865 1.527518 0.000000
4 C 2.340249 2.384302 1.540129 0.000000
5 O 1.413444 2.321863 2.366840 1.409997 0.000000
6 C 1.516368 2.577048 3.755710 3.584097 2.390409
7 H 2.149237 1.086979 2.154998 2.809914 2.750657
8 H 2.202941 1.082997 2.181172 3.335057 3.269873
9 C 3.451505 3.313536 2.554065 1.522542 2.404460
10 H 2.152935 2.871376 4.263383 4.412859 3.334476
11 H 2.149128 3.500036 4.481266 4.017806 2.643958
12 H 2.148664 2.814473 3.951815 3.697971 2.655172
13 H 1.090276 2.156966 2.801329 2.874261 2.044437
14 O 3.104475 2.449419 1.404041 2.451660 3.218528
15 H 3.429573 3.112518 2.767162 2.147011 2.681916
16 O 4.133213 4.410282 3.801005 2.440463 2.835663
17 H 4.285497 3.871707 2.791333 2.136944 3.331936
18 H 3.040423 3.238398 2.159144 1.088484 2.041096
19 H 4.404462 4.807949 4.033593 2.569334 3.014451
20 H 3.321893 2.180339 1.081015 2.189328 3.232735
21 H 2.844280 2.638197 1.946804 2.604576 3.030202
6 7 8 9 10
6 C 0.000000
7 H 2.680789 0.000000
8 H 3.076885 1.759911 0.000000
9 C 4.335270 3.247867 4.339403 0.000000
10 H 1.086027 2.979850 2.992594 5.240960 0.000000
11 H 1.083987 3.695661 4.022142 4.772971 1.760397
12 H 1.084553 2.492758 3.464293 4.064292 1.765421
13 H 2.131851 3.032586 2.436192 4.222434 2.471532
14 O 4.588801 3.332936 2.596195 3.673042 4.953377
15 H 4.044863 2.699433 4.132604 1.082928 4.881697
16 O 4.761341 4.333215 5.477542 1.396630 5.789940
17 H 5.302212 3.827370 4.786893 1.089746 6.141365
18 H 4.357932 3.828664 4.047228 2.139438 5.181264
19 H 5.165623 4.920931 5.837601 1.935520 6.205417
20 H 4.547136 2.392262 2.703940 2.605156 5.018371
21 H 4.326688 3.662266 2.746698 4.033742 4.676584
11 12 13 14 15
11 H 0.000000
12 H 1.757418 0.000000
13 H 2.462404 3.037413 0.000000
14 O 5.209905 5.029957 3.015929 0.000000
15 H 4.620778 3.547374 4.378419 4.094900 0.000000
16 O 4.919636 4.436402 4.863618 4.811209 1.989511
17 H 5.800594 5.050576 4.968382 3.717157 1.756558
18 H 4.621062 4.615263 3.249652 2.476476 3.037201
19 H 5.206345 5.009692 4.956470 4.811520 2.790212
20 H 5.353067 4.546502 3.844016 1.978374 2.671541
21 H 4.803657 4.942423 2.455927 0.947277 4.518312
16 17 18 19 20
16 O 0.000000
17 H 2.055515 0.000000
18 H 2.726494 2.452211 0.000000
19 H 0.947493 2.381360 2.459624 0.000000
20 H 3.987716 2.492615 2.790996 4.321147 0.000000
21 H 4.995341 4.250881 2.470274 4.896974 2.787390
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.368656 0.608225 -0.303227
2 6 0 -1.335752 -0.430388 0.815381
3 6 0 -0.193313 -1.349040 0.386168
4 6 0 0.758446 -0.367388 -0.322713
5 8 0 -0.014512 0.756338 -0.680298
6 6 0 -1.935277 1.963491 0.073027
7 1 0 -1.085711 0.056337 1.754583
8 1 0 -2.266614 -0.968170 0.946412
9 6 0 1.930511 0.060139 0.549995
10 1 0 -2.981825 1.875755 0.349601
11 1 0 -1.857886 2.649948 -0.762327
12 1 0 -1.385822 2.382076 0.909175
13 1 0 -1.929697 0.219889 -1.153597
14 8 0 -0.609003 -2.398342 -0.448996
15 1 0 1.563229 0.492687 1.472350
16 8 0 2.733813 1.037790 -0.041172
17 1 0 2.515967 -0.823129 0.804208
18 1 0 1.144006 -0.832257 -1.228273
19 1 0 2.991188 0.760300 -0.909792
20 1 0 0.278504 -1.836845 1.227612
21 1 0 -1.003472 -2.053117 -1.238013
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9265018 1.4283320 0.9481604
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 507.4440167062 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.16D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999932 -0.002707 0.000837 -0.011352 Ang= -1.34 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749162943 A.U. after 11 cycles
NFock= 11 Conv=0.28D-08 -V/T= 2.0012
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 -0.000103089 -0.000712160 0.000031587
2 6 0.001047863 0.000179380 0.000169993
3 6 0.000118028 0.000016564 0.000042774
4 6 0.000155081 -0.000059225 -0.000511389
5 8 0.000385851 0.000467031 0.000382545
6 6 -0.000155453 -0.000266501 0.000039217
7 1 -0.000439605 0.000185629 0.000070208
8 1 -0.000305241 -0.000192217 -0.000021214
9 6 -0.000027952 -0.000137110 -0.000243655
10 1 0.000012499 -0.000114648 0.000011012
11 1 0.000065904 0.000008144 0.000122614
12 1 -0.000034128 0.000053996 -0.000067224
13 1 -0.000671557 0.000102899 0.000257370
14 8 0.000302126 0.000298781 0.000224728
15 1 -0.000059854 -0.000090315 0.000082550
16 8 -0.000314104 0.000207415 0.000007307
17 1 -0.000041096 0.000038033 0.000053258
18 1 0.000021809 0.000142914 0.000050172
19 1 0.000259352 -0.000052115 0.000094576
20 1 0.000121158 -0.000267806 -0.000081816
21 1 -0.000337593 0.000191312 -0.000714611
-------------------------------------------------------------------
Cartesian Forces: Max 0.001047863 RMS 0.000277703
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000804982 RMS 0.000216011
Search for a local minimum.
Step number 13 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 9 10 11 12 13
DE= -3.07D-05 DEPred=-1.48D-05 R= 2.07D+00
TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.4000D+00 5.6406D-01
Trust test= 2.07D+00 RLast= 1.88D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00011 0.00237 0.00318 0.00401 0.00663
Eigenvalues --- 0.01433 0.03065 0.03858 0.04347 0.04387
Eigenvalues --- 0.04958 0.05329 0.05577 0.05614 0.05638
Eigenvalues --- 0.05820 0.06012 0.06527 0.06695 0.07338
Eigenvalues --- 0.07612 0.08003 0.08746 0.11882 0.12894
Eigenvalues --- 0.14076 0.15634 0.15928 0.15955 0.16014
Eigenvalues --- 0.16370 0.16502 0.17456 0.19011 0.22172
Eigenvalues --- 0.23533 0.25201 0.26729 0.28275 0.29290
Eigenvalues --- 0.29883 0.33130 0.33438 0.33537 0.33652
Eigenvalues --- 0.33850 0.33929 0.33935 0.34015 0.34260
Eigenvalues --- 0.34782 0.35491 0.38493 0.41288 0.43725
Eigenvalues --- 0.48904 0.78364
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7
RFO step: Lambda=-1.09551767D-04.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 7
DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.76894 -1.23106 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.09935584 RMS(Int)= 0.00750357
Iteration 2 RMS(Cart)= 0.01265024 RMS(Int)= 0.00187847
Iteration 3 RMS(Cart)= 0.00016399 RMS(Int)= 0.00187621
Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00187621
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88521 -0.00005 -0.00470 -0.00157 -0.00476 2.88045
R2 2.67102 -0.00057 -0.00436 -0.00329 -0.00792 2.66311
R3 2.86552 -0.00026 -0.00034 -0.00087 -0.00121 2.86431
R4 2.06032 0.00060 0.00188 0.00166 0.00355 2.06387
R5 2.88659 -0.00038 -0.00136 -0.00008 -0.00005 2.88654
R6 2.05409 -0.00044 0.00133 -0.00023 0.00110 2.05520
R7 2.04657 -0.00008 0.00058 0.00007 0.00065 2.04722
R8 2.91042 -0.00003 0.00860 0.00446 0.01213 2.92255
R9 2.65325 0.00001 -0.00306 -0.00013 -0.00319 2.65007
R10 2.04282 0.00005 -0.00036 -0.00007 -0.00043 2.04239
R11 2.66451 -0.00057 0.00151 -0.00027 -0.00061 2.66389
R12 2.87719 -0.00012 -0.00313 -0.00172 -0.00485 2.87234
R13 2.05694 -0.00009 0.00152 0.00071 0.00223 2.05917
R14 2.05229 -0.00011 -0.00015 -0.00028 -0.00043 2.05186
R15 2.04844 -0.00013 0.00023 -0.00008 0.00016 2.04860
R16 2.04951 -0.00006 -0.00030 -0.00016 -0.00046 2.04905
R17 2.04644 -0.00009 -0.00004 -0.00011 -0.00015 2.04629
R18 2.63925 -0.00019 0.00088 0.00007 0.00095 2.64020
R19 2.05932 0.00004 -0.00059 -0.00016 -0.00075 2.05857
R20 1.79009 0.00080 -0.00306 -0.00023 -0.00328 1.78681
R21 1.79050 -0.00022 -0.00028 -0.00028 -0.00056 1.78994
A1 1.81944 0.00034 -0.01039 -0.00555 -0.02009 1.79936
A2 2.02000 -0.00005 0.00232 0.00245 0.00710 2.02710
A3 1.91796 -0.00018 0.00402 -0.00008 0.00388 1.92184
A4 1.90766 -0.00032 -0.00177 -0.00180 -0.00170 1.90597
A5 1.89890 -0.00005 0.00644 0.00365 0.01088 1.90978
A6 1.89609 0.00025 -0.00048 0.00128 -0.00013 1.89596
A7 1.79196 -0.00060 0.00145 -0.00236 -0.00513 1.78683
A8 1.91070 0.00027 -0.01282 -0.00322 -0.01560 1.89510
A9 1.99097 0.00013 0.01050 0.00342 0.01576 2.00673
A10 1.91775 0.00026 -0.00625 0.00075 -0.00460 1.91315
A11 1.95865 0.00001 0.00701 -0.00019 0.00811 1.96676
A12 1.89181 -0.00007 -0.00069 0.00131 0.00002 1.89184
A13 1.78052 0.00033 0.00521 0.00277 0.00292 1.78344
A14 1.97704 -0.00055 0.00868 0.00039 0.01056 1.98761
A15 1.95961 0.00006 -0.00547 -0.00026 -0.00405 1.95556
A16 1.96657 0.00001 0.00163 0.00057 0.00335 1.96992
A17 1.95645 -0.00022 -0.00301 -0.00195 -0.00300 1.95345
A18 1.82863 0.00034 -0.00675 -0.00151 -0.00937 1.81926
A19 1.86077 -0.00022 0.00728 0.00265 0.00336 1.86413
A20 1.97237 0.00002 0.00155 0.00096 0.00594 1.97832
A21 1.90668 0.00002 -0.00707 -0.00377 -0.01037 1.89631
A22 1.92153 0.00034 -0.00965 -0.00431 -0.01144 1.91009
A23 1.90029 -0.00014 0.00710 0.00391 0.01261 1.91290
A24 1.90086 -0.00004 0.00111 0.00072 0.00039 1.90125
A25 1.95415 -0.00002 -0.00791 -0.00594 -0.02712 1.92703
A26 1.92951 -0.00002 -0.00040 -0.00008 -0.00048 1.92903
A27 1.92634 0.00000 0.00082 0.00025 0.00107 1.92741
A28 1.92510 0.00009 -0.00158 -0.00054 -0.00212 1.92298
A29 1.89253 0.00001 -0.00034 0.00006 -0.00028 1.89225
A30 1.89974 -0.00004 0.00069 0.00012 0.00080 1.90055
A31 1.88972 -0.00005 0.00086 0.00021 0.00107 1.89079
A32 1.91694 0.00002 -0.00451 -0.00239 -0.00689 1.91005
A33 1.97873 0.00004 0.00253 0.00133 0.00386 1.98259
A34 1.89620 -0.00005 0.00012 -0.00020 -0.00009 1.89611
A35 1.85042 -0.00002 0.00128 0.00073 0.00202 1.85244
A36 1.88311 -0.00003 0.00221 0.00069 0.00289 1.88601
A37 1.93597 0.00003 -0.00168 -0.00020 -0.00188 1.93409
A38 1.92451 -0.00019 0.00167 0.00028 0.00194 1.92645
A39 1.91694 0.00015 -0.00019 0.00037 0.00018 1.91712
D1 -0.59628 -0.00022 -0.05299 -0.03219 -0.08421 -0.68049
D2 1.44037 -0.00010 -0.06495 -0.03391 -0.09851 1.34186
D3 -2.71982 0.00010 -0.06807 -0.03224 -0.09934 -2.81916
D4 -2.69180 -0.00003 -0.04478 -0.02743 -0.07203 -2.76383
D5 -0.65515 0.00008 -0.05675 -0.02915 -0.08632 -0.74147
D6 1.46784 0.00028 -0.05986 -0.02748 -0.08715 1.38069
D7 1.43617 -0.00017 -0.04915 -0.03093 -0.08048 1.35569
D8 -2.81036 -0.00006 -0.06112 -0.03265 -0.09477 -2.90514
D9 -0.68737 0.00014 -0.06424 -0.03098 -0.09560 -0.78297
D10 0.38878 0.00034 0.12620 0.07112 0.19511 0.58389
D11 2.55835 0.00031 0.12176 0.06974 0.19082 2.74917
D12 -1.65690 0.00039 0.12392 0.07238 0.19606 -1.46084
D13 -1.11242 0.00009 -0.00461 -0.00287 -0.00862 -1.12104
D14 3.07699 0.00008 -0.00446 -0.00305 -0.00865 3.06835
D15 0.98955 0.00009 -0.00504 -0.00312 -0.00931 0.98025
D16 3.12390 -0.00009 0.00852 0.00398 0.01381 3.13771
D17 1.03013 -0.00010 0.00867 0.00380 0.01378 1.04391
D18 -1.05732 -0.00009 0.00808 0.00372 0.01312 -1.04419
D19 1.05421 0.00000 0.00205 -0.00013 0.00174 1.05594
D20 -1.03956 -0.00000 0.00220 -0.00032 0.00171 -1.03786
D21 -3.12701 0.00000 0.00161 -0.00039 0.00105 -3.12596
D22 0.57046 0.00008 -0.03154 -0.01403 -0.04682 0.52365
D23 -1.54794 0.00014 -0.04116 -0.01667 -0.05826 -1.60620
D24 2.66811 0.00004 -0.03462 -0.01482 -0.05059 2.61752
D25 -1.46115 -0.00004 -0.01486 -0.00945 -0.02446 -1.48561
D26 2.70363 0.00002 -0.02448 -0.01209 -0.03590 2.66773
D27 0.63651 -0.00008 -0.01794 -0.01024 -0.02824 0.60827
D28 2.71586 -0.00014 -0.01433 -0.01150 -0.02668 2.68919
D29 0.59746 -0.00007 -0.02395 -0.01414 -0.03812 0.55934
D30 -1.46967 -0.00017 -0.01741 -0.01229 -0.03045 -1.50012
D31 -0.35879 -0.00011 0.10536 0.05473 0.15970 -0.19909
D32 1.75448 0.00018 0.09922 0.05174 0.15134 1.90582
D33 -2.40964 0.00016 0.09665 0.05061 0.14840 -2.26123
D34 1.76683 -0.00056 0.11978 0.05721 0.17598 1.94281
D35 -2.40308 -0.00027 0.11365 0.05422 0.16762 -2.23546
D36 -0.28401 -0.00029 0.11107 0.05309 0.16468 -0.11933
D37 -2.45866 -0.00027 0.11018 0.05433 0.16422 -2.29444
D38 -0.34539 0.00002 0.10404 0.05134 0.15585 -0.18954
D39 1.77368 -0.00000 0.10146 0.05021 0.15292 1.92660
D40 1.04373 0.00000 -0.06006 -0.02291 -0.08516 0.95857
D41 -0.96642 -0.00006 -0.07350 -0.02709 -0.09831 -1.06474
D42 -3.09794 -0.00001 -0.06629 -0.02403 -0.09039 3.09485
D43 -0.01669 -0.00016 -0.14789 -0.08035 -0.22607 -0.24276
D44 -2.16210 -0.00025 -0.14866 -0.08063 -0.22862 -2.39073
D45 2.03837 -0.00033 -0.14862 -0.08133 -0.22989 1.80849
D46 -0.98369 0.00005 -0.01168 -0.00331 -0.01292 -0.99661
D47 -3.05001 0.00003 -0.01185 -0.00345 -0.01322 -3.06322
D48 1.07234 -0.00000 -0.01153 -0.00396 -0.01341 1.05893
D49 1.09478 0.00001 -0.00808 -0.00229 -0.01269 1.08209
D50 -0.97154 -0.00000 -0.00825 -0.00244 -0.01299 -0.98453
D51 -3.13237 -0.00004 -0.00792 -0.00295 -0.01319 3.13762
D52 -3.10605 0.00003 -0.00450 0.00035 -0.00392 -3.10996
D53 1.11082 0.00002 -0.00466 0.00021 -0.00422 1.10661
D54 -1.05001 -0.00002 -0.00434 -0.00030 -0.00441 -1.05442
D55 -0.90525 -0.00007 0.07880 0.02555 0.10435 -0.80090
D56 -3.00965 -0.00010 0.08203 0.02723 0.10925 -2.90039
D57 1.23370 -0.00008 0.07953 0.02610 0.10563 1.33933
Item Value Threshold Converged?
Maximum Force 0.000805 0.000450 NO
RMS Force 0.000216 0.000300 YES
Maximum Displacement 0.437516 0.001800 NO
RMS Displacement 0.101794 0.001200 NO
Predicted change in Energy=-3.925583D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.181352 -5.074700 1.945402
2 6 0 7.483453 -4.765066 3.406995
3 6 0 6.837285 -5.944196 4.131810
4 6 0 6.959480 -7.076892 3.085923
5 8 0 7.349292 -6.472075 1.873726
6 6 0 8.081573 -4.411221 0.922254
7 1 0 8.560963 -4.793604 3.551742
8 1 0 7.116746 -3.807659 3.757028
9 6 0 7.973118 -8.143062 3.468220
10 1 0 7.966111 -3.332121 0.956439
11 1 0 7.833410 -4.750753 -0.076918
12 1 0 9.118453 -4.659803 1.119261
13 1 0 6.144459 -4.821203 1.714346
14 8 0 5.512951 -5.709757 4.529024
15 1 0 8.940375 -7.681608 3.623252
16 8 0 8.160333 -9.115639 2.482813
17 1 0 7.661813 -8.598583 4.407511
18 1 0 5.983117 -7.544977 2.963506
19 1 0 7.320856 -9.405183 2.153236
20 1 0 7.351540 -6.186483 5.051017
21 1 0 4.988320 -5.447415 3.787414
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.524268 0.000000
3 C 2.377979 1.527493 0.000000
4 C 2.314906 2.392106 1.546548 0.000000
5 O 1.409255 2.298432 2.374815 1.409672 0.000000
6 C 1.515729 2.580096 3.768224 3.611975 2.385091
7 H 2.136040 1.087564 2.152070 2.827567 2.664798
8 H 2.211687 1.083341 2.187088 3.341108 3.271088
9 C 3.515781 3.413851 2.562319 1.519977 2.392439
10 H 2.151854 2.879499 4.263820 4.423948 3.328843
11 H 2.149395 3.501474 4.486642 4.022218 2.646192
12 H 2.146393 2.813899 3.991095 3.790942 2.642627
13 H 1.092152 2.158962 2.754134 2.762900 2.049977
14 O 3.140376 2.456474 1.402355 2.458464 3.317210
15 H 3.564451 3.267354 2.774927 2.139707 2.656191
16 O 4.192422 4.498862 3.811521 2.441777 2.831466
17 H 4.325572 3.965941 2.793139 2.134340 3.322615
18 H 2.928237 3.189920 2.158016 1.089667 2.050651
19 H 4.337711 4.809265 4.015847 2.534055 2.946533
20 H 3.303009 2.177300 1.080788 2.192746 3.190101
21 H 2.888134 2.614575 1.945269 2.651935 3.207229
6 7 8 9 10
6 C 0.000000
7 H 2.700044 0.000000
8 H 3.054689 1.760680 0.000000
9 C 4.518888 3.401677 4.428601 0.000000
10 H 1.085798 3.037331 2.964938 5.427177 0.000000
11 H 1.084071 3.701126 4.012751 4.908694 1.760100
12 H 1.084308 2.499131 3.419180 4.354595 1.765543
13 H 2.132582 3.035832 2.478944 4.177896 2.471883
14 O 4.614413 3.329383 2.605017 3.619212 4.943128
15 H 4.327628 2.913697 4.283807 1.082849 5.194143
16 O 4.957126 4.470245 5.557639 1.397133 5.984699
17 H 5.464176 4.002333 4.865509 1.089347 6.303818
18 H 4.288433 3.815935 3.985265 2.138351 5.070379
19 H 5.199391 4.975976 5.826327 1.935866 6.223404
20 H 4.553152 2.377108 2.718150 2.592259 5.028981
21 H 4.341780 3.639614 2.686991 4.034528 4.621269
11 12 13 14 15
11 H 0.000000
12 H 1.757967 0.000000
13 H 2.462955 3.037238 0.000000
14 O 5.245847 5.072329 3.018401 0.000000
15 H 4.848354 3.928484 4.432041 4.056581 0.000000
16 O 5.070634 4.757283 4.805879 4.774477 1.991359
17 H 5.911458 5.333701 4.880994 3.602455 1.758017
18 H 4.524981 4.642822 3.000896 2.457627 3.033036
19 H 5.186523 5.178715 4.752832 4.750691 2.784691
20 H 5.346890 4.572902 3.801895 1.969810 2.607356
21 H 4.849014 4.979695 2.454875 0.945540 4.542830
16 17 18 19 20
16 O 0.000000
17 H 2.054344 0.000000
18 H 2.727327 2.452194 0.000000
19 H 0.947195 2.418391 2.430319 0.000000
20 H 3.978664 2.515669 2.841792 4.331063 0.000000
21 H 5.021904 4.178749 2.463374 4.875981 2.779878
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.402417 0.543999 -0.306205
2 6 0 -1.353501 -0.535498 0.768822
3 6 0 -0.118516 -1.340410 0.368616
4 6 0 0.765860 -0.266780 -0.307409
5 8 0 -0.044427 0.871975 -0.491390
6 6 0 -2.175508 1.800042 0.043253
7 1 0 -1.182443 -0.058687 1.731207
8 1 0 -2.244567 -1.147051 0.843878
9 6 0 1.989001 0.109802 0.512617
10 1 0 -3.227322 1.572066 0.187026
11 1 0 -2.089182 2.531244 -0.752424
12 1 0 -1.783743 2.239143 0.953986
13 1 0 -1.806363 0.132377 -1.233670
14 8 0 -0.397092 -2.426388 -0.473790
15 1 0 1.675314 0.455611 1.489642
16 8 0 2.737892 1.149053 -0.045148
17 1 0 2.603160 -0.779329 0.650208
18 1 0 1.092133 -0.643686 -1.276357
19 1 0 2.860024 0.995918 -0.971869
20 1 0 0.370038 -1.785773 1.223643
21 1 0 -0.867540 -2.135876 -1.240815
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9657278 1.3850802 0.9213811
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.1479979033 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.11D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999392 -0.010794 0.002917 -0.033036 Ang= -4.00 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749139450 A.U. after 13 cycles
NFock= 13 Conv=0.15D-08 -V/T= 2.0012
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 0.000894653 0.000204091 -0.001525525
2 6 0.001955728 0.000975191 0.000366736
3 6 0.001132823 -0.000779740 0.001325675
4 6 0.000925783 -0.000478232 -0.000905864
5 8 -0.001960043 -0.000010659 0.000796223
6 6 -0.000063899 -0.000339201 0.000368934
7 1 -0.000919740 0.000530684 0.000203730
8 1 -0.001056758 -0.000483114 -0.000156424
9 6 0.000494811 -0.000326793 0.000204215
10 1 0.000135940 -0.000094566 0.000037337
11 1 0.000041889 -0.000075363 0.000224394
12 1 0.000122507 0.000158554 -0.000179407
13 1 -0.000571053 -0.000360734 0.000525155
14 8 0.000266817 0.000188399 0.001419290
15 1 0.000024512 -0.000131177 0.000365484
16 8 -0.000524630 0.000838438 -0.000310192
17 1 -0.000155672 0.000194509 0.000163013
18 1 -0.000253851 0.000546475 -0.000563076
19 1 0.000105764 -0.000525875 0.000163589
20 1 0.000894782 -0.000619417 -0.000298769
21 1 -0.001490362 0.000588529 -0.002224518
-------------------------------------------------------------------
Cartesian Forces: Max 0.002224518 RMS 0.000749746
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002734956 RMS 0.000431003
Search for a local minimum.
Step number 14 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 13 14
DE= 2.35D-05 DEPred=-3.93D-05 R=-5.98D-01
Trust test=-5.98D-01 RLast= 8.06D-01 DXMaxT set to 7.14D-01
ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00051 0.00236 0.00318 0.00403 0.00771
Eigenvalues --- 0.01485 0.03046 0.03911 0.04243 0.04378
Eigenvalues --- 0.04968 0.05201 0.05590 0.05636 0.05666
Eigenvalues --- 0.05842 0.06013 0.06512 0.06661 0.07303
Eigenvalues --- 0.07710 0.08195 0.08814 0.11891 0.13059
Eigenvalues --- 0.14089 0.15466 0.15935 0.15961 0.16010
Eigenvalues --- 0.16361 0.16510 0.17540 0.18969 0.22199
Eigenvalues --- 0.23113 0.25446 0.26722 0.28238 0.29144
Eigenvalues --- 0.29917 0.33030 0.33446 0.33566 0.33656
Eigenvalues --- 0.33854 0.33928 0.33935 0.34003 0.34259
Eigenvalues --- 0.34779 0.35452 0.38436 0.41159 0.43534
Eigenvalues --- 0.48898 0.78981
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7
RFO step: Lambda=-2.11002889D-04.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 8
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.47328 0.52672 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.06020328 RMS(Int)= 0.00250331
Iteration 2 RMS(Cart)= 0.00434434 RMS(Int)= 0.00024696
Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00024690
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024690
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88045 0.00058 0.00251 0.00068 0.00296 2.88341
R2 2.66311 -0.00010 0.00417 0.00032 0.00448 2.66759
R3 2.86431 -0.00032 0.00064 -0.00013 0.00050 2.86481
R4 2.06387 0.00035 -0.00187 0.00050 -0.00137 2.06250
R5 2.88654 0.00024 0.00002 -0.00059 -0.00071 2.88584
R6 2.05520 -0.00090 -0.00058 -0.00085 -0.00144 2.05376
R7 2.04722 -0.00012 -0.00034 -0.00016 -0.00050 2.04671
R8 2.92255 0.00002 -0.00639 -0.00114 -0.00737 2.91518
R9 2.65007 0.00106 0.00168 -0.00024 0.00143 2.65150
R10 2.04239 0.00031 0.00023 0.00017 0.00040 2.04279
R11 2.66389 -0.00087 0.00032 -0.00056 0.00000 2.66389
R12 2.87234 0.00008 0.00255 0.00008 0.00263 2.87497
R13 2.05917 0.00006 -0.00118 -0.00017 -0.00135 2.05782
R14 2.05186 -0.00011 0.00023 -0.00010 0.00013 2.05199
R15 2.04860 -0.00019 -0.00008 -0.00019 -0.00027 2.04833
R16 2.04905 0.00005 0.00024 -0.00002 0.00023 2.04927
R17 2.04629 0.00002 0.00008 -0.00019 -0.00012 2.04617
R18 2.64020 -0.00017 -0.00050 -0.00011 -0.00061 2.63959
R19 2.05857 0.00010 0.00040 0.00001 0.00041 2.05898
R20 1.78681 0.00273 0.00173 0.00075 0.00248 1.78929
R21 1.78994 0.00001 0.00030 -0.00022 0.00007 1.79001
A1 1.79936 0.00023 0.01058 0.00300 0.01409 1.81344
A2 2.02710 -0.00018 -0.00374 -0.00035 -0.00435 2.02276
A3 1.92184 -0.00034 -0.00204 -0.00161 -0.00366 1.91818
A4 1.90597 0.00013 0.00089 0.00022 0.00087 1.90684
A5 1.90978 -0.00047 -0.00573 -0.00331 -0.00913 1.90065
A6 1.89596 0.00056 0.00007 0.00177 0.00196 1.89791
A7 1.78683 -0.00071 0.00270 0.00021 0.00345 1.79027
A8 1.89510 0.00040 0.00822 0.00210 0.01025 1.90535
A9 2.00673 0.00009 -0.00830 -0.00210 -0.01066 1.99607
A10 1.91315 0.00022 0.00242 0.00199 0.00429 1.91744
A11 1.96676 0.00000 -0.00427 -0.00252 -0.00697 1.95978
A12 1.89184 0.00000 -0.00001 0.00061 0.00069 1.89252
A13 1.78344 0.00049 -0.00154 0.00178 0.00092 1.78436
A14 1.98761 -0.00082 -0.00556 -0.00424 -0.01001 1.97760
A15 1.95556 0.00009 0.00213 0.00180 0.00369 1.95925
A16 1.96992 -0.00037 -0.00176 -0.00332 -0.00526 1.96465
A17 1.95345 -0.00025 0.00158 0.00037 0.00168 1.95514
A18 1.81926 0.00079 0.00494 0.00340 0.00851 1.82777
A19 1.86413 -0.00018 -0.00177 -0.00040 -0.00129 1.86284
A20 1.97832 -0.00038 -0.00313 0.00000 -0.00359 1.97473
A21 1.89631 0.00003 0.00546 -0.00007 0.00532 1.90162
A22 1.91009 0.00078 0.00602 0.00255 0.00826 1.91835
A23 1.91290 -0.00055 -0.00664 -0.00303 -0.00990 1.90300
A24 1.90125 0.00026 -0.00021 0.00075 0.00075 1.90200
A25 1.92703 0.00030 0.01429 0.00355 0.01957 1.94660
A26 1.92903 0.00005 0.00025 0.00020 0.00046 1.92949
A27 1.92741 -0.00021 -0.00056 -0.00014 -0.00070 1.92670
A28 1.92298 0.00037 0.00112 0.00060 0.00172 1.92469
A29 1.89225 0.00009 0.00015 0.00011 0.00026 1.89250
A30 1.90055 -0.00021 -0.00042 -0.00043 -0.00085 1.89969
A31 1.89079 -0.00010 -0.00056 -0.00037 -0.00093 1.88986
A32 1.91005 0.00021 0.00363 0.00133 0.00496 1.91501
A33 1.98259 -0.00047 -0.00203 -0.00073 -0.00276 1.97983
A34 1.89611 -0.00007 0.00005 -0.00041 -0.00036 1.89575
A35 1.85244 0.00020 -0.00107 0.00028 -0.00079 1.85165
A36 1.88601 -0.00015 -0.00152 -0.00066 -0.00219 1.88382
A37 1.93409 0.00031 0.00099 0.00023 0.00122 1.93531
A38 1.92645 -0.00015 -0.00102 -0.00145 -0.00248 1.92397
A39 1.91712 0.00050 -0.00010 0.00061 0.00052 1.91764
D1 -0.68049 0.00034 0.04436 0.00976 0.05402 -0.62648
D2 1.34186 0.00041 0.05189 0.01296 0.06483 1.40669
D3 -2.81916 0.00078 0.05232 0.01390 0.06611 -2.75305
D4 -2.76383 0.00011 0.03794 0.00759 0.04550 -2.71832
D5 -0.74147 0.00018 0.04547 0.01079 0.05631 -0.68516
D6 1.38069 0.00055 0.04590 0.01173 0.05760 1.43829
D7 1.35569 -0.00023 0.04239 0.00681 0.04924 1.40493
D8 -2.90514 -0.00016 0.04992 0.01001 0.06005 -2.84509
D9 -0.78297 0.00021 0.05036 0.01095 0.06133 -0.72164
D10 0.58389 0.00001 -0.10277 -0.01670 -0.11927 0.46462
D11 2.74917 -0.00000 -0.10051 -0.01525 -0.11571 2.63346
D12 -1.46084 0.00049 -0.10327 -0.01493 -0.11820 -1.57904
D13 -1.12104 0.00013 0.00454 0.00171 0.00640 -1.11464
D14 3.06835 0.00012 0.00455 0.00154 0.00624 3.07459
D15 0.98025 0.00014 0.00490 0.00170 0.00675 0.98700
D16 3.13771 -0.00015 -0.00728 -0.00207 -0.00951 3.12820
D17 1.04391 -0.00016 -0.00726 -0.00225 -0.00967 1.03424
D18 -1.04419 -0.00014 -0.00691 -0.00208 -0.00916 -1.05335
D19 1.05594 0.00001 -0.00091 0.00076 -0.00014 1.05580
D20 -1.03786 -0.00000 -0.00090 0.00058 -0.00030 -1.03816
D21 -3.12596 0.00002 -0.00055 0.00075 0.00021 -3.12575
D22 0.52365 -0.00020 0.02466 0.00074 0.02556 0.54921
D23 -1.60620 0.00036 0.03068 0.00585 0.03658 -1.56962
D24 2.61752 -0.00016 0.02665 0.00310 0.02990 2.64742
D25 -1.48561 -0.00039 0.01288 -0.00257 0.01034 -1.47527
D26 2.66773 0.00017 0.01891 0.00255 0.02136 2.68909
D27 0.60827 -0.00035 0.01487 -0.00020 0.01468 0.62295
D28 2.68919 -0.00055 0.01405 -0.00306 0.01111 2.70030
D29 0.55934 0.00001 0.02008 0.00206 0.02213 0.58147
D30 -1.50012 -0.00051 0.01604 -0.00070 0.01545 -1.48467
D31 -0.19909 -0.00009 -0.08412 -0.01074 -0.09485 -0.29394
D32 1.90582 0.00053 -0.07971 -0.00782 -0.08761 1.81821
D33 -2.26123 0.00064 -0.07817 -0.00691 -0.08525 -2.34648
D34 1.94281 -0.00096 -0.09269 -0.01646 -0.10904 1.83377
D35 -2.23546 -0.00033 -0.08829 -0.01355 -0.10180 -2.33726
D36 -0.11933 -0.00022 -0.08674 -0.01264 -0.09944 -0.21877
D37 -2.29444 -0.00037 -0.08650 -0.01409 -0.10057 -2.39502
D38 -0.18954 0.00025 -0.08209 -0.01117 -0.09333 -0.28287
D39 1.92660 0.00036 -0.08054 -0.01027 -0.09098 1.83562
D40 0.95857 -0.00002 0.04486 0.00992 0.05511 1.01368
D41 -1.06474 0.00016 0.05178 0.01283 0.06428 -1.00046
D42 3.09485 0.00016 0.04761 0.01201 0.05963 -3.12871
D43 -0.24276 0.00006 0.11907 0.01745 0.13625 -0.10651
D44 -2.39073 0.00017 0.12042 0.01619 0.13652 -2.25421
D45 1.80849 -0.00029 0.12109 0.01555 0.13664 1.94512
D46 -0.99661 0.00004 0.00680 -0.00291 0.00361 -0.99300
D47 -3.06322 -0.00006 0.00696 -0.00371 0.00297 -3.06026
D48 1.05893 -0.00007 0.00706 -0.00319 0.00359 1.06252
D49 1.08209 0.00010 0.00669 -0.00165 0.00535 1.08744
D50 -0.98453 0.00001 0.00684 -0.00245 0.00471 -0.97982
D51 3.13762 -0.00000 0.00695 -0.00193 0.00533 -3.14023
D52 -3.10996 0.00006 0.00206 -0.00335 -0.00132 -3.11128
D53 1.10661 -0.00004 0.00222 -0.00415 -0.00196 1.10465
D54 -1.05442 -0.00005 0.00232 -0.00363 -0.00134 -1.05576
D55 -0.80090 -0.00016 -0.05496 -0.01353 -0.06850 -0.86940
D56 -2.90039 -0.00028 -0.05755 -0.01494 -0.07249 -2.97288
D57 1.33933 -0.00037 -0.05564 -0.01443 -0.07006 1.26926
Item Value Threshold Converged?
Maximum Force 0.002735 0.000450 NO
RMS Force 0.000431 0.000300 NO
Maximum Displacement 0.264761 0.001800 NO
RMS Displacement 0.060612 0.001200 NO
Predicted change in Energy=-1.277487D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.156160 -5.057829 1.954575
2 6 0 7.480450 -4.777827 3.419021
3 6 0 6.811195 -5.947559 4.137298
4 6 0 6.924556 -7.079247 3.095091
5 8 0 7.209186 -6.465186 1.858527
6 6 0 8.104184 -4.451363 0.938854
7 1 0 8.556894 -4.824272 3.561340
8 1 0 7.128427 -3.818980 3.779219
9 6 0 8.006491 -8.094864 3.430510
10 1 0 8.070012 -3.367037 0.985446
11 1 0 7.831450 -4.760089 -0.063744
12 1 0 9.120137 -4.778366 1.130931
13 1 0 6.141194 -4.726066 1.728763
14 8 0 5.482846 -5.686045 4.505850
15 1 0 8.960033 -7.592331 3.533684
16 8 0 8.184750 -9.064079 2.440598
17 1 0 7.765388 -8.556764 4.387417
18 1 0 5.966714 -7.592462 3.024617
19 1 0 7.347706 -9.436856 2.200499
20 1 0 7.309044 -6.198176 5.063523
21 1 0 4.968181 -5.466602 3.741980
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.525833 0.000000
3 C 2.382205 1.527120 0.000000
4 C 2.332498 2.389661 1.542649 0.000000
5 O 1.411627 2.314283 2.370472 1.409673 0.000000
6 C 1.515995 2.578148 3.760381 3.598145 2.387949
7 H 2.144364 1.086804 2.154290 2.822557 2.721854
8 H 2.205639 1.083075 2.181674 3.337504 3.270778
9 C 3.482101 3.358509 2.557186 1.521370 2.400557
10 H 2.152467 2.874056 4.263553 4.420766 3.331939
11 H 2.149018 3.500452 4.483276 4.022336 2.643803
12 H 2.147951 2.814947 3.966922 3.737988 2.650753
13 H 1.091428 2.157142 2.782443 2.831602 2.044991
14 O 3.115066 2.448771 1.403114 2.451484 3.255093
15 H 3.488731 3.181783 2.772568 2.144479 2.672466
16 O 4.164643 4.452561 3.805016 2.440494 2.836331
17 H 4.304930 3.911437 2.789443 2.135453 3.328564
18 H 2.997355 3.220112 2.157988 1.088952 2.043099
19 H 4.390108 4.817569 4.026690 2.556888 2.994487
20 H 3.315015 2.179715 1.080997 2.190626 3.217650
21 H 2.854674 2.624921 1.945327 2.616580 3.093004
6 7 8 9 10
6 C 0.000000
7 H 2.687274 0.000000
8 H 3.069150 1.760284 0.000000
9 C 4.415087 3.319162 4.379016 0.000000
10 H 1.085865 2.999303 2.982617 5.323037 0.000000
11 H 1.083928 3.697516 4.018494 4.833340 1.760200
12 H 1.084428 2.495243 3.449748 4.186577 1.765157
13 H 2.133717 3.033742 2.449858 4.209998 2.473827
14 O 4.595575 3.329342 2.592655 3.650691 4.946157
15 H 4.163087 2.797398 4.201577 1.082787 5.013857
16 O 4.851687 4.401195 5.515323 1.396810 5.881064
17 H 5.372306 3.903893 4.818944 1.089565 6.212847
18 H 4.334246 3.828835 4.019722 2.139590 5.141624
19 H 5.197994 4.958827 5.839604 1.935941 6.232238
20 H 4.549340 2.387739 2.709729 2.598190 5.022463
21 H 4.326978 3.650216 2.717114 4.029404 4.650592
11 12 13 14 15
11 H 0.000000
12 H 1.757355 0.000000
13 H 2.463981 3.038789 0.000000
14 O 5.220586 5.044189 3.011178 0.000000
15 H 4.715590 3.703681 4.406708 4.082874 0.000000
16 O 4.992082 4.577937 4.847803 4.793397 1.990463
17 H 5.850806 5.168784 4.937681 3.669475 1.756749
18 H 4.586671 4.631334 3.150541 2.462235 3.036299
19 H 5.218520 5.097746 4.885668 4.781310 2.789132
20 H 5.350689 4.556446 3.827742 1.976936 2.647611
21 H 4.814666 4.952775 2.444872 0.946854 4.527361
16 17 18 19 20
16 O 0.000000
17 H 2.055076 0.000000
18 H 2.725146 2.454043 0.000000
19 H 0.947235 2.394083 2.447060 0.000000
20 H 3.982461 2.495657 2.811231 4.322899 0.000000
21 H 4.998175 4.217826 2.455801 4.878650 2.785914
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.388255 0.574358 -0.304975
2 6 0 -1.344161 -0.481573 0.795585
3 6 0 -0.155176 -1.345241 0.380267
4 6 0 0.765327 -0.321475 -0.315680
5 8 0 -0.029008 0.805938 -0.607481
6 6 0 -2.049135 1.887912 0.063876
7 1 0 -1.135018 0.002156 1.746063
8 1 0 -2.255033 -1.058518 0.898044
9 6 0 1.955322 0.090048 0.538210
10 1 0 -3.100699 1.735872 0.287931
11 1 0 -1.971816 2.592886 -0.755839
12 1 0 -1.565117 2.321366 0.932109
13 1 0 -1.883129 0.168946 -1.189257
14 8 0 -0.509764 -2.410155 -0.461726
15 1 0 1.606822 0.490093 1.482106
16 8 0 2.735705 1.092406 -0.042618
17 1 0 2.554418 -0.795118 0.749672
18 1 0 1.129834 -0.750026 -1.248040
19 1 0 2.946930 0.858980 -0.936010
20 1 0 0.326537 -1.813333 1.227260
21 1 0 -0.932722 -2.082991 -1.243137
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9454095 1.4073186 0.9365372
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.8670718156 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.13D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999835 0.006129 -0.001430 0.017020 Ang= 2.08 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749216912 A.U. after 12 cycles
NFock= 12 Conv=0.59D-08 -V/T= 2.0012
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 -0.000641080 -0.000590195 -0.000321864
2 6 0.001645987 0.000195852 0.000014347
3 6 0.000091506 -0.000357633 0.000051584
4 6 0.000255514 0.000187689 -0.000796688
5 8 0.000649395 0.000215803 0.000378373
6 6 -0.000215301 -0.000267189 0.000070911
7 1 -0.000293758 0.000252448 0.000172452
8 1 -0.000451502 -0.000246682 -0.000077802
9 6 -0.000073176 -0.000362989 -0.000293403
10 1 0.000017411 -0.000065066 0.000022897
11 1 0.000029539 -0.000021014 0.000095355
12 1 0.000008124 0.000025189 -0.000023782
13 1 -0.000274033 0.000261548 0.000228155
14 8 -0.000189568 0.000400141 0.001100305
15 1 0.000032216 -0.000001026 0.000092576
16 8 -0.000028790 0.000499798 -0.000108791
17 1 -0.000116514 0.000050111 0.000112052
18 1 0.000025499 0.000040998 0.000171673
19 1 0.000032315 -0.000244842 0.000166387
20 1 0.000172519 -0.000250188 -0.000090650
21 1 -0.000676301 0.000277247 -0.000964087
-------------------------------------------------------------------
Cartesian Forces: Max 0.001645987 RMS 0.000388267
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001209631 RMS 0.000213588
Search for a local minimum.
Step number 15 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 12 13 14 15
DE= -7.75D-05 DEPred=-1.28D-04 R= 6.06D-01
TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.2000D+00 1.4779D+00
Trust test= 6.06D-01 RLast= 4.93D-01 DXMaxT set to 1.20D+00
ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00046 0.00240 0.00318 0.00400 0.00816
Eigenvalues --- 0.01240 0.03089 0.03622 0.04268 0.04361
Eigenvalues --- 0.05032 0.05183 0.05584 0.05632 0.05769
Eigenvalues --- 0.05826 0.06057 0.06378 0.07094 0.07236
Eigenvalues --- 0.07625 0.08277 0.08423 0.11905 0.12858
Eigenvalues --- 0.14057 0.15570 0.15950 0.15969 0.16058
Eigenvalues --- 0.16380 0.16504 0.16938 0.19172 0.22182
Eigenvalues --- 0.22515 0.25411 0.26736 0.28093 0.29338
Eigenvalues --- 0.30148 0.33380 0.33394 0.33654 0.33773
Eigenvalues --- 0.33866 0.33918 0.33933 0.34132 0.34596
Eigenvalues --- 0.34761 0.35004 0.38868 0.41978 0.43196
Eigenvalues --- 0.48544 0.74433
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7
RFO step: Lambda=-5.43721006D-05.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 9
DidBck=F Rises=F RFO-DIIS coefs: 1.19886 0.04848 -2.00000 1.97019 -0.21753
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00809276 RMS(Int)= 0.00053425
Iteration 2 RMS(Cart)= 0.00004378 RMS(Int)= 0.00053314
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053314
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88341 0.00014 0.00182 -0.00030 0.00109 2.88450
R2 2.66759 -0.00040 0.00196 -0.00285 -0.00084 2.66675
R3 2.86481 -0.00034 0.00011 -0.00096 -0.00085 2.86397
R4 2.06250 0.00029 -0.00081 0.00191 0.00109 2.06359
R5 2.88584 0.00011 0.00072 -0.00015 0.00021 2.88605
R6 2.05376 -0.00028 -0.00031 -0.00092 -0.00123 2.05254
R7 2.04671 -0.00010 -0.00021 0.00000 -0.00021 2.04651
R8 2.91518 0.00019 -0.00334 0.00428 0.00122 2.91640
R9 2.65150 0.00098 0.00103 -0.00031 0.00072 2.65222
R10 2.04279 0.00006 0.00011 0.00004 0.00015 2.04293
R11 2.66389 -0.00047 -0.00093 -0.00114 -0.00156 2.66233
R12 2.87497 -0.00008 0.00115 -0.00167 -0.00052 2.87445
R13 2.05782 -0.00005 -0.00050 0.00062 0.00012 2.05794
R14 2.05199 -0.00006 0.00011 -0.00031 -0.00020 2.05179
R15 2.04833 -0.00009 -0.00007 -0.00019 -0.00026 2.04807
R16 2.04927 -0.00000 0.00014 -0.00019 -0.00005 2.04923
R17 2.04617 0.00004 0.00008 -0.00031 -0.00023 2.04594
R18 2.63959 -0.00022 -0.00042 0.00014 -0.00028 2.63931
R19 2.05898 0.00010 0.00025 -0.00023 0.00002 2.05900
R20 1.78929 0.00121 0.00128 -0.00034 0.00094 1.79023
R21 1.79001 0.00003 0.00017 -0.00047 -0.00029 1.78972
A1 1.81344 0.00019 0.00386 -0.00377 0.00126 1.81470
A2 2.02276 -0.00000 -0.00112 0.00186 0.00013 2.02289
A3 1.91818 -0.00011 -0.00134 -0.00070 -0.00207 1.91611
A4 1.90684 -0.00031 0.00094 -0.00076 -0.00036 1.90648
A5 1.90065 0.00014 -0.00224 0.00045 -0.00202 1.89863
A6 1.89791 0.00010 -0.00012 0.00260 0.00275 1.90067
A7 1.79027 -0.00040 0.00010 -0.00187 -0.00058 1.78970
A8 1.90535 0.00023 0.00442 -0.00140 0.00290 1.90826
A9 1.99607 0.00007 -0.00369 0.00169 -0.00256 1.99351
A10 1.91744 0.00025 0.00181 0.00214 0.00368 1.92112
A11 1.95978 -0.00011 -0.00236 -0.00180 -0.00454 1.95525
A12 1.89252 -0.00003 0.00001 0.00117 0.00137 1.89390
A13 1.78436 -0.00002 -0.00219 0.00393 0.00315 1.78751
A14 1.97760 -0.00030 -0.00210 -0.00270 -0.00522 1.97238
A15 1.95925 0.00005 0.00136 0.00063 0.00151 1.96076
A16 1.96465 0.00029 -0.00018 -0.00220 -0.00269 1.96196
A17 1.95514 -0.00015 0.00085 -0.00067 -0.00039 1.95475
A18 1.82777 0.00012 0.00217 0.00086 0.00336 1.83113
A19 1.86284 0.00001 -0.00267 -0.00003 -0.00085 1.86199
A20 1.97473 -0.00004 -0.00079 0.00234 0.00061 1.97533
A21 1.90162 -0.00003 0.00262 -0.00384 -0.00138 1.90024
A22 1.91835 0.00013 0.00397 -0.00145 0.00182 1.92018
A23 1.90300 -0.00008 -0.00297 0.00222 -0.00121 1.90179
A24 1.90200 0.00000 -0.00029 0.00076 0.00088 1.90288
A25 1.94660 -0.00002 0.00246 -0.00545 0.00084 1.94743
A26 1.92949 -0.00001 0.00023 0.00010 0.00033 1.92982
A27 1.92670 -0.00004 -0.00046 0.00040 -0.00006 1.92664
A28 1.92469 0.00005 0.00058 -0.00016 0.00042 1.92512
A29 1.89250 0.00004 0.00016 0.00012 0.00029 1.89279
A30 1.89969 -0.00002 -0.00027 -0.00035 -0.00062 1.89907
A31 1.88986 -0.00002 -0.00025 -0.00013 -0.00039 1.88947
A32 1.91501 -0.00006 0.00138 -0.00079 0.00059 1.91560
A33 1.97983 0.00005 -0.00106 0.00119 0.00013 1.97996
A34 1.89575 -0.00007 0.00012 -0.00092 -0.00080 1.89495
A35 1.85165 -0.00001 -0.00072 0.00101 0.00028 1.85194
A36 1.88382 0.00000 -0.00067 -0.00003 -0.00070 1.88312
A37 1.93531 0.00008 0.00096 -0.00047 0.00049 1.93579
A38 1.92397 0.00004 -0.00067 -0.00153 -0.00220 1.92177
A39 1.91764 0.00009 -0.00013 0.00084 0.00071 1.91835
D1 -0.62648 -0.00034 0.02259 -0.01816 0.00419 -0.62229
D2 1.40669 -0.00016 0.02665 -0.01725 0.00933 1.41602
D3 -2.75305 0.00003 0.02738 -0.01561 0.01151 -2.74154
D4 -2.71832 -0.00008 0.01933 -0.01561 0.00368 -2.71464
D5 -0.68516 0.00010 0.02339 -0.01470 0.00882 -0.67634
D6 1.43829 0.00029 0.02412 -0.01306 0.01100 1.44929
D7 1.40493 -0.00013 0.02141 -0.01995 0.00158 1.40651
D8 -2.84509 0.00005 0.02547 -0.01904 0.00671 -2.83837
D9 -0.72164 0.00024 0.02620 -0.01740 0.00889 -0.71275
D10 0.46462 0.00037 -0.04975 0.05293 0.00367 0.46829
D11 2.63346 0.00031 -0.04824 0.05250 0.00438 2.63784
D12 -1.57904 0.00034 -0.04914 0.05546 0.00632 -1.57272
D13 -1.11464 0.00003 0.00188 -0.00135 0.00087 -1.11376
D14 3.07459 0.00001 0.00183 -0.00183 0.00034 3.07493
D15 0.98700 0.00003 0.00207 -0.00182 0.00059 0.98759
D16 3.12820 0.00001 -0.00303 0.00285 -0.00056 3.12764
D17 1.03424 -0.00000 -0.00308 0.00237 -0.00109 1.03314
D18 -1.05335 0.00001 -0.00284 0.00238 -0.00085 -1.05420
D19 1.05580 -0.00004 -0.00081 0.00123 0.00047 1.05628
D20 -1.03816 -0.00005 -0.00086 0.00075 -0.00006 -1.03822
D21 -3.12575 -0.00004 -0.00062 0.00076 0.00019 -3.12556
D22 0.54921 0.00016 0.00966 -0.01887 -0.00882 0.54039
D23 -1.56962 -0.00002 0.01232 -0.01733 -0.00488 -1.57450
D24 2.64742 -0.00001 0.01002 -0.01700 -0.00664 2.64078
D25 -1.47527 -0.00001 0.00373 -0.01722 -0.01342 -1.48869
D26 2.68909 -0.00019 0.00639 -0.01567 -0.00948 2.67961
D27 0.62295 -0.00017 0.00410 -0.01535 -0.01124 0.61170
D28 2.70030 -0.00007 0.00404 -0.01899 -0.01468 2.68562
D29 0.58147 -0.00025 0.00670 -0.01744 -0.01074 0.57073
D30 -1.48467 -0.00023 0.00440 -0.01712 -0.01250 -1.49717
D31 -0.29394 -0.00013 -0.03862 0.04897 0.01042 -0.28352
D32 1.81821 0.00001 -0.03596 0.04857 0.01248 1.83069
D33 -2.34648 -0.00003 -0.03500 0.04836 0.01302 -2.33346
D34 1.83377 -0.00036 -0.04258 0.04705 0.00474 1.83851
D35 -2.33726 -0.00021 -0.03993 0.04665 0.00680 -2.33047
D36 -0.21877 -0.00026 -0.03897 0.04644 0.00734 -0.21143
D37 -2.39502 -0.00011 -0.03934 0.04621 0.00694 -2.38808
D38 -0.28287 0.00003 -0.03668 0.04581 0.00900 -0.27387
D39 1.83562 -0.00001 -0.03572 0.04560 0.00954 1.84516
D40 1.01368 0.00000 0.02132 -0.01819 0.00378 1.01746
D41 -1.00046 0.00004 0.02562 -0.01992 0.00503 -0.99543
D42 -3.12871 -0.00003 0.02324 -0.01841 0.00485 -3.12386
D43 -0.10651 -0.00013 0.05651 -0.06502 -0.00905 -0.11556
D44 -2.25421 -0.00016 0.05681 -0.06699 -0.01033 -2.26454
D45 1.94512 -0.00020 0.05662 -0.06840 -0.01176 1.93336
D46 -0.99300 -0.00001 0.00575 -0.00916 -0.00401 -0.99701
D47 -3.06026 0.00001 0.00640 -0.01066 -0.00486 -3.06512
D48 1.06252 -0.00008 0.00581 -0.01019 -0.00498 1.05754
D49 1.08744 0.00007 0.00458 -0.00867 -0.00343 1.08401
D50 -0.97982 0.00009 0.00523 -0.01017 -0.00428 -0.98410
D51 -3.14023 -0.00000 0.00464 -0.00970 -0.00440 3.13855
D52 -3.11128 0.00005 0.00315 -0.00637 -0.00328 -3.11456
D53 1.10465 0.00007 0.00380 -0.00787 -0.00413 1.10052
D54 -1.05576 -0.00002 0.00321 -0.00739 -0.00425 -1.06001
D55 -0.86940 -0.00018 -0.02731 0.01639 -0.01092 -0.88032
D56 -2.97288 -0.00014 -0.02791 0.01598 -0.01193 -2.98481
D57 1.26926 -0.00017 -0.02720 0.01569 -0.01151 1.25775
Item Value Threshold Converged?
Maximum Force 0.001210 0.000450 NO
RMS Force 0.000214 0.000300 YES
Maximum Displacement 0.039232 0.001800 NO
RMS Displacement 0.008086 0.001200 NO
Predicted change in Energy=-4.556097D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.158354 -5.056754 1.954043
2 6 0 7.478653 -4.772298 3.419110
3 6 0 6.818312 -5.947371 4.137159
4 6 0 6.928909 -7.078685 3.093297
5 8 0 7.217568 -6.463501 1.859170
6 6 0 8.104777 -4.447641 0.939082
7 1 0 8.554563 -4.803511 3.564623
8 1 0 7.110750 -3.818794 3.777286
9 6 0 8.004084 -8.100715 3.429728
10 1 0 8.065945 -3.363501 0.983856
11 1 0 7.835112 -4.759391 -0.063262
12 1 0 9.122078 -4.769352 1.132812
13 1 0 6.140601 -4.731639 1.728312
14 8 0 5.489323 -5.687950 4.506322
15 1 0 8.961019 -7.604851 3.532481
16 8 0 8.175444 -9.072715 2.441536
17 1 0 7.759828 -8.558832 4.387664
18 1 0 5.967824 -7.585514 3.019875
19 1 0 7.337363 -9.447541 2.208975
20 1 0 7.319843 -6.198631 5.061311
21 1 0 4.974651 -5.472813 3.740621
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526410 0.000000
3 C 2.382189 1.527233 0.000000
4 C 2.332113 2.393281 1.543293 0.000000
5 O 1.411185 2.315544 2.369605 1.408845 0.000000
6 C 1.515546 2.578367 3.759239 3.598014 2.386921
7 H 2.146509 1.086155 2.156567 2.835722 2.729779
8 H 2.204320 1.082965 2.178501 3.335835 3.268800
9 C 3.486919 3.369651 2.558008 1.521095 2.401193
10 H 2.152229 2.874036 4.263366 4.420994 3.331053
11 H 2.148475 3.500592 4.482044 4.020472 2.642177
12 H 2.147843 2.815673 3.964993 3.739854 2.650451
13 H 1.092006 2.156579 2.782057 2.827231 2.043606
14 O 3.114194 2.444971 1.403493 2.450142 3.255108
15 H 3.497695 3.199003 2.775621 2.144575 2.672503
16 O 4.171338 4.464835 3.805880 2.440245 2.839837
17 H 4.306836 3.918545 2.787281 2.134630 3.328324
18 H 2.991318 3.218101 2.157583 1.089013 2.041570
19 H 4.401823 4.831385 4.029702 2.561315 3.006861
20 H 3.314374 2.180933 1.081074 2.190982 3.214704
21 H 2.851934 2.619946 1.944617 2.610935 3.090630
6 7 8 9 10
6 C 0.000000
7 H 2.687456 0.000000
8 H 3.072286 1.760537 0.000000
9 C 4.422489 3.345561 4.387903 0.000000
10 H 1.085759 2.995453 2.987129 5.331727 0.000000
11 H 1.083789 3.698798 4.019855 4.836732 1.760184
12 H 1.084403 2.497388 3.455755 4.198060 1.764659
13 H 2.135773 3.033879 2.443925 4.209282 2.476483
14 O 4.593928 3.326369 2.579586 3.647536 4.944675
15 H 4.174548 2.830856 4.221097 1.082665 5.028489
16 O 4.863504 4.430706 5.524626 1.396664 5.893382
17 H 5.377137 3.925740 4.823052 1.089575 6.218608
18 H 4.329262 3.837644 4.008507 2.140038 5.135453
19 H 5.215415 4.988624 5.847542 1.936154 6.248783
20 H 4.546962 2.389763 2.712207 2.597724 5.021979
21 H 4.324036 3.646192 2.701859 4.022436 4.648123
11 12 13 14 15
11 H 0.000000
12 H 1.756978 0.000000
13 H 2.466146 3.040600 0.000000
14 O 5.219775 5.041954 3.009324 0.000000
15 H 4.721619 3.718119 4.411931 4.083571 0.000000
16 O 4.999461 4.596499 4.847083 4.789074 1.990456
17 H 5.852535 5.177832 4.933706 3.662136 1.756211
18 H 4.580335 4.630452 3.137289 2.457486 3.036833
19 H 5.233504 5.121404 4.889070 4.777822 2.789880
20 H 5.347725 4.552361 3.827736 1.979801 2.647307
21 H 4.812560 4.949411 2.440935 0.947349 4.525488
16 17 18 19 20
16 O 0.000000
17 H 2.055292 0.000000
18 H 2.723936 2.455498 0.000000
19 H 0.947079 2.390599 2.449559 0.000000
20 H 3.981913 2.493579 2.814047 4.323371 0.000000
21 H 4.989188 4.207064 2.443230 4.871017 2.787645
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.390659 0.572016 -0.306029
2 6 0 -1.350833 -0.489245 0.790359
3 6 0 -0.152290 -1.343159 0.381990
4 6 0 0.765925 -0.315593 -0.312806
5 8 0 -0.030987 0.810362 -0.599163
6 6 0 -2.058601 1.881214 0.063748
7 1 0 -1.159438 -0.011272 1.746728
8 1 0 -2.257490 -1.075537 0.874309
9 6 0 1.958477 0.093383 0.538246
10 1 0 -3.110980 1.724756 0.280294
11 1 0 -1.978017 2.589893 -0.752267
12 1 0 -1.582387 2.313054 0.937055
13 1 0 -1.876297 0.166111 -1.195901
14 8 0 -0.499998 -2.407929 -0.463680
15 1 0 1.613612 0.493298 1.483392
16 8 0 2.739578 1.094113 -0.044069
17 1 0 2.555650 -0.793522 0.747908
18 1 0 1.126505 -0.741098 -1.248155
19 1 0 2.956728 0.856531 -0.934776
20 1 0 0.329509 -1.807907 1.230872
21 1 0 -0.918262 -2.078371 -1.247208
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9504267 1.4031174 0.9350268
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.7848198263 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.12D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999999 -0.000706 0.000567 -0.001235 Ang= -0.18 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749227835 A.U. after 10 cycles
NFock= 10 Conv=0.37D-08 -V/T= 2.0012
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 -0.001207502 -0.000660799 0.000150084
2 6 0.001237730 -0.000156123 -0.000267876
3 6 -0.000459496 -0.000315729 -0.000394208
4 6 0.000119667 0.000807923 -0.000541673
5 8 0.001350458 -0.000075482 -0.000068520
6 6 -0.000209569 -0.000095767 -0.000110372
7 1 0.000109895 0.000111579 0.000134104
8 1 -0.000122913 -0.000089653 -0.000012258
9 6 -0.000238191 -0.000408055 -0.000250138
10 1 -0.000029142 0.000011259 0.000006104
11 1 -0.000005567 -0.000005951 -0.000010657
12 1 -0.000012653 -0.000048183 0.000064616
13 1 0.000222662 0.000462850 0.000034544
14 8 -0.000355831 0.000184269 0.001147752
15 1 0.000079343 0.000112945 -0.000011180
16 8 0.000291157 0.000475398 -0.000150255
17 1 -0.000120053 -0.000029487 0.000090624
18 1 0.000111529 -0.000164031 0.000381912
19 1 -0.000166387 -0.000237943 0.000181123
20 1 -0.000132507 -0.000045344 0.000020088
21 1 -0.000462627 0.000166324 -0.000393815
-------------------------------------------------------------------
Cartesian Forces: Max 0.001350458 RMS 0.000399781
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001038124 RMS 0.000207609
Search for a local minimum.
Step number 16 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 12 13 14 15 16
DE= -1.09D-05 DEPred=-4.56D-06 R= 2.40D+00
TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 2.0182D+00 1.7895D-01
Trust test= 2.40D+00 RLast= 5.96D-02 DXMaxT set to 1.20D+00
ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00025 0.00241 0.00319 0.00398 0.00689
Eigenvalues --- 0.00952 0.03146 0.03502 0.04258 0.04361
Eigenvalues --- 0.05064 0.05136 0.05580 0.05629 0.05774
Eigenvalues --- 0.05823 0.06082 0.06369 0.07044 0.07390
Eigenvalues --- 0.07725 0.08406 0.09786 0.11936 0.12674
Eigenvalues --- 0.14076 0.15469 0.15950 0.15962 0.16089
Eigenvalues --- 0.16416 0.16536 0.16986 0.20034 0.22179
Eigenvalues --- 0.24000 0.25339 0.26773 0.27942 0.29425
Eigenvalues --- 0.30372 0.33383 0.33431 0.33645 0.33766
Eigenvalues --- 0.33857 0.33923 0.33934 0.34168 0.34573
Eigenvalues --- 0.34714 0.35825 0.39103 0.42183 0.47482
Eigenvalues --- 0.48506 0.78221
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7
RFO step: Lambda=-7.69380431D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 0.94300 0.18992 0.28778 -2.00000 1.57929
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01640701 RMS(Int)= 0.00061754
Iteration 2 RMS(Cart)= 0.00026539 RMS(Int)= 0.00060231
Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00060231
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88450 0.00005 0.00076 -0.00019 0.00009 2.88459
R2 2.66675 -0.00028 0.00016 -0.00178 -0.00154 2.66521
R3 2.86397 -0.00018 -0.00012 -0.00035 -0.00047 2.86350
R4 2.06359 -0.00008 -0.00007 0.00073 0.00067 2.06426
R5 2.88605 0.00034 0.00071 0.00031 0.00060 2.88665
R6 2.05254 0.00012 -0.00005 -0.00033 -0.00038 2.05215
R7 2.04651 -0.00004 -0.00006 0.00010 0.00004 2.04654
R8 2.91640 0.00010 -0.00074 0.00252 0.00208 2.91848
R9 2.65222 0.00104 0.00036 -0.00014 0.00023 2.65245
R10 2.04293 -0.00003 0.00001 -0.00006 -0.00005 2.04288
R11 2.66233 -0.00013 -0.00095 -0.00057 -0.00094 2.66139
R12 2.87445 -0.00008 0.00013 -0.00098 -0.00086 2.87360
R13 2.05794 -0.00005 -0.00004 0.00037 0.00033 2.05827
R14 2.05179 0.00001 0.00001 -0.00013 -0.00012 2.05167
R15 2.04807 0.00001 -0.00003 -0.00003 -0.00006 2.04801
R16 2.04923 0.00001 0.00003 -0.00011 -0.00007 2.04915
R17 2.04594 0.00012 0.00004 -0.00012 -0.00007 2.04587
R18 2.63931 -0.00017 -0.00018 0.00008 -0.00011 2.63921
R19 2.05900 0.00012 0.00008 -0.00008 -0.00000 2.05900
R20 1.79023 0.00061 0.00050 -0.00027 0.00022 1.79045
R21 1.78972 0.00020 0.00005 -0.00016 -0.00011 1.78961
A1 1.81470 0.00003 -0.00076 -0.00259 -0.00201 1.81269
A2 2.02289 0.00013 0.00059 0.00129 0.00116 2.02405
A3 1.91611 0.00003 -0.00045 -0.00014 -0.00060 1.91551
A4 1.90648 -0.00035 0.00055 -0.00045 -0.00050 1.90598
A5 1.89863 0.00040 0.00029 0.00134 0.00137 1.90000
A6 1.90067 -0.00020 -0.00025 0.00048 0.00055 1.90121
A7 1.78970 -0.00003 -0.00134 -0.00130 -0.00127 1.78842
A8 1.90826 0.00005 0.00101 -0.00105 -0.00017 1.90809
A9 1.99351 0.00003 -0.00013 0.00153 0.00078 1.99429
A10 1.92112 0.00017 0.00082 0.00107 0.00159 1.92271
A11 1.95525 -0.00019 -0.00042 -0.00055 -0.00138 1.95387
A12 1.89390 -0.00001 0.00002 0.00025 0.00046 1.89435
A13 1.78751 -0.00045 -0.00184 0.00153 0.00129 1.78880
A14 1.97238 0.00025 0.00022 0.00043 0.00018 1.97256
A15 1.96076 0.00003 0.00064 -0.00010 0.00000 1.96076
A16 1.96196 0.00052 0.00067 -0.00017 0.00016 1.96212
A17 1.95475 -0.00000 0.00033 -0.00055 -0.00086 1.95389
A18 1.83113 -0.00032 -0.00001 -0.00111 -0.00077 1.83036
A19 1.86199 0.00035 -0.00211 0.00061 0.00059 1.86258
A20 1.97533 -0.00002 0.00063 0.00146 0.00101 1.97634
A21 1.90024 -0.00010 0.00045 -0.00239 -0.00211 1.89813
A22 1.92018 -0.00029 0.00133 -0.00137 -0.00084 1.91934
A23 1.90179 0.00009 0.00003 0.00201 0.00152 1.90331
A24 1.90288 -0.00001 -0.00034 -0.00025 -0.00012 1.90276
A25 1.94743 -0.00021 -0.00385 -0.00438 -0.00392 1.94352
A26 1.92982 -0.00001 0.00008 0.00005 0.00014 1.92996
A27 1.92664 0.00002 -0.00019 0.00040 0.00021 1.92686
A28 1.92512 -0.00011 0.00009 -0.00038 -0.00029 1.92483
A29 1.89279 0.00001 0.00008 -0.00004 0.00004 1.89283
A30 1.89907 0.00006 -0.00005 -0.00005 -0.00010 1.89897
A31 1.88947 0.00004 -0.00002 0.00001 -0.00000 1.88947
A32 1.91560 -0.00018 -0.00010 -0.00091 -0.00101 1.91459
A33 1.97996 0.00011 -0.00018 0.00069 0.00051 1.98046
A34 1.89495 -0.00000 0.00011 -0.00020 -0.00009 1.89485
A35 1.85194 -0.00002 -0.00024 0.00056 0.00032 1.85225
A36 1.88312 0.00007 -0.00004 0.00023 0.00019 1.88331
A37 1.93579 0.00002 0.00045 -0.00038 0.00007 1.93586
A38 1.92177 0.00030 -0.00010 -0.00011 -0.00021 1.92156
A39 1.91835 -0.00010 -0.00008 0.00031 0.00023 1.91859
D1 -0.62229 -0.00051 0.00303 -0.01326 -0.01049 -0.63278
D2 1.41602 -0.00031 0.00383 -0.01314 -0.00940 1.40662
D3 -2.74154 -0.00027 0.00445 -0.01255 -0.00839 -2.74993
D4 -2.71464 -0.00016 0.00254 -0.01161 -0.00911 -2.72376
D5 -0.67634 0.00003 0.00334 -0.01149 -0.00802 -0.68436
D6 1.44929 0.00008 0.00396 -0.01090 -0.00701 1.44228
D7 1.40651 -0.00002 0.00275 -0.01313 -0.01024 1.39627
D8 -2.83837 0.00018 0.00355 -0.01301 -0.00914 -2.84751
D9 -0.71275 0.00022 0.00417 -0.01242 -0.00813 -0.72088
D10 0.46829 0.00035 -0.00641 0.03488 0.02909 0.49739
D11 2.63784 0.00033 -0.00579 0.03464 0.02902 2.66686
D12 -1.57272 0.00013 -0.00559 0.03575 0.03019 -1.54253
D13 -1.11376 -0.00003 -0.00016 -0.00088 -0.00065 -1.11441
D14 3.07493 -0.00004 -0.00019 -0.00112 -0.00093 3.07400
D15 0.98759 -0.00004 -0.00011 -0.00115 -0.00088 0.98671
D16 3.12764 0.00010 0.00004 0.00194 0.00154 3.12918
D17 1.03314 0.00009 0.00000 0.00170 0.00126 1.03441
D18 -1.05420 0.00010 0.00008 0.00167 0.00131 -1.05289
D19 1.05628 -0.00006 -0.00049 0.00030 -0.00014 1.05614
D20 -1.03822 -0.00007 -0.00052 0.00005 -0.00042 -1.03863
D21 -3.12556 -0.00007 -0.00044 0.00002 -0.00037 -3.12593
D22 0.54039 0.00026 0.00050 -0.01083 -0.00990 0.53048
D23 -1.57450 -0.00021 0.00067 -0.01181 -0.01100 -1.58550
D24 2.64078 0.00001 0.00010 -0.01060 -0.01014 2.63064
D25 -1.48869 0.00015 -0.00039 -0.00941 -0.00973 -1.49841
D26 2.67961 -0.00032 -0.00021 -0.01039 -0.01082 2.66879
D27 0.61170 -0.00011 -0.00079 -0.00919 -0.00996 0.60174
D28 2.68562 0.00017 -0.00069 -0.01009 -0.01048 2.67514
D29 0.57073 -0.00030 -0.00052 -0.01107 -0.01158 0.55916
D30 -1.49717 -0.00008 -0.00110 -0.00987 -0.01072 -1.50789
D31 -0.28352 -0.00013 -0.00441 0.03063 0.02630 -0.25722
D32 1.83069 -0.00027 -0.00381 0.03022 0.02628 1.85696
D33 -2.33346 -0.00038 -0.00351 0.02917 0.02529 -2.30817
D34 1.83851 0.00015 -0.00491 0.03201 0.02740 1.86592
D35 -2.33047 0.00001 -0.00431 0.03160 0.02738 -2.30309
D36 -0.21143 -0.00009 -0.00401 0.03055 0.02639 -0.18504
D37 -2.38808 0.00010 -0.00423 0.03011 0.02595 -2.36213
D38 -0.27387 -0.00004 -0.00363 0.02970 0.02592 -0.24795
D39 1.84516 -0.00015 -0.00333 0.02865 0.02494 1.87010
D40 1.01746 -0.00002 0.00281 -0.01148 -0.00797 1.00949
D41 -0.99543 0.00004 0.00449 -0.01359 -0.00983 -1.00526
D42 -3.12386 -0.00004 0.00370 -0.01210 -0.00837 -3.13223
D43 -0.11556 -0.00010 0.00710 -0.04170 -0.03522 -0.15078
D44 -2.26454 -0.00012 0.00689 -0.04304 -0.03632 -2.30086
D45 1.93336 0.00002 0.00653 -0.04315 -0.03660 1.89676
D46 -0.99701 -0.00012 0.00299 -0.00558 -0.00326 -1.00026
D47 -3.06512 -0.00004 0.00349 -0.00611 -0.00329 -3.06841
D48 1.05754 -0.00014 0.00296 -0.00594 -0.00366 1.05388
D49 1.08401 0.00010 0.00163 -0.00480 -0.00243 1.08158
D50 -0.98410 0.00018 0.00212 -0.00532 -0.00246 -0.98656
D51 3.13855 0.00008 0.00159 -0.00516 -0.00282 3.13573
D52 -3.11456 0.00003 0.00224 -0.00332 -0.00115 -3.11570
D53 1.10052 0.00011 0.00274 -0.00385 -0.00118 1.09934
D54 -1.06001 0.00001 0.00221 -0.00368 -0.00155 -1.06156
D55 -0.88032 -0.00024 -0.00464 0.00781 0.00317 -0.87716
D56 -2.98481 -0.00007 -0.00425 0.00815 0.00391 -2.98090
D57 1.25775 -0.00015 -0.00429 0.00776 0.00347 1.26122
Item Value Threshold Converged?
Maximum Force 0.001038 0.000450 NO
RMS Force 0.000208 0.000300 YES
Maximum Displacement 0.068280 0.001800 NO
RMS Displacement 0.016375 0.001200 NO
Predicted change in Energy=-1.935763D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.165501 -5.059652 1.951429
2 6 0 7.478998 -4.766575 3.416320
3 6 0 6.827875 -5.946550 4.135416
4 6 0 6.939159 -7.077624 3.089741
5 8 0 7.253700 -6.464388 1.861552
6 6 0 8.100177 -4.435488 0.935096
7 1 0 8.554651 -4.785339 3.564355
8 1 0 7.099091 -3.816574 3.771317
9 6 0 7.995337 -8.114743 3.437916
10 1 0 8.040610 -3.352222 0.976626
11 1 0 7.837189 -4.755330 -0.066439
12 1 0 9.123314 -4.737005 1.130358
13 1 0 6.141237 -4.754911 1.725009
14 8 0 5.499449 -5.694505 4.512096
15 1 0 8.957433 -7.631639 3.552210
16 8 0 8.165068 -9.088689 2.451440
17 1 0 7.733385 -8.569661 4.392695
18 1 0 5.972015 -7.571081 3.003353
19 1 0 7.324593 -9.449823 2.206417
20 1 0 7.334837 -6.196783 5.056848
21 1 0 4.981379 -5.473419 3.750245
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526460 0.000000
3 C 2.381256 1.527548 0.000000
4 C 2.327916 2.395627 1.544393 0.000000
5 O 1.410369 2.313143 2.370642 1.408347 0.000000
6 C 1.515300 2.579138 3.760866 3.601574 2.385640
7 H 2.146279 1.085953 2.157840 2.844229 2.722355
8 H 2.204913 1.082984 2.177826 3.335352 3.268337
9 C 3.497406 3.387817 2.559401 1.520642 2.399712
10 H 2.152064 2.875398 4.263710 4.422338 3.329850
11 H 2.148388 3.501148 4.482556 4.020071 2.641682
12 H 2.147392 2.816073 3.970190 3.753426 2.648386
13 H 1.092359 2.156449 2.775165 2.809657 2.044145
14 O 3.120221 2.445485 1.403613 2.451302 3.270398
15 H 3.519750 3.226891 2.777530 2.143418 2.668989
16 O 4.181182 4.481334 3.807479 2.440217 2.839985
17 H 4.313054 3.934652 2.786907 2.134165 3.327004
18 H 2.972915 3.210419 2.157119 1.089188 2.042351
19 H 4.400447 4.839476 4.029974 2.560498 3.006124
20 H 3.311400 2.181195 1.081048 2.191336 3.207509
21 H 2.859602 2.617104 1.944674 2.615845 3.116508
6 7 8 9 10
6 C 0.000000
7 H 2.691087 0.000000
8 H 3.070729 1.760680 0.000000
9 C 4.451069 3.378423 4.403257 0.000000
10 H 1.085698 3.002401 2.985361 5.361120 0.000000
11 H 1.083759 3.701124 4.019256 4.857074 1.760136
12 H 1.084366 2.500011 3.452439 4.243379 1.764513
13 H 2.136220 3.034582 2.446495 4.202405 2.476940
14 O 4.598243 3.325515 2.575701 3.638801 4.944021
15 H 4.218952 2.874683 4.249255 1.082628 5.078150
16 O 4.894465 4.461969 5.538373 1.396608 5.924324
17 H 5.401936 3.960014 4.835316 1.089575 6.243845
18 H 4.317256 3.839933 3.994545 2.139683 5.117175
19 H 5.230808 5.011432 5.850920 1.936214 6.261455
20 H 4.547169 2.389069 2.715431 2.595336 5.023730
21 H 4.327732 3.643662 2.688918 4.019712 4.642342
11 12 13 14 15
11 H 0.000000
12 H 1.756922 0.000000
13 H 2.466888 3.040840 0.000000
14 O 5.225903 5.048302 3.010413 0.000000
15 H 4.756334 3.777802 4.420994 4.078177 0.000000
16 O 5.022471 4.647649 4.837895 4.782501 1.990611
17 H 5.868882 5.221494 4.919736 3.642973 1.756302
18 H 4.564093 4.633657 3.097356 2.453805 3.036056
19 H 5.240887 5.157902 4.865623 4.769667 2.789824
20 H 5.345859 4.554879 3.821627 1.979316 2.637340
21 H 4.820620 4.955979 2.441947 0.947466 4.528370
16 17 18 19 20
16 O 0.000000
17 H 2.055289 0.000000
18 H 2.723459 2.455577 0.000000
19 H 0.947023 2.391988 2.448316 0.000000
20 H 3.980020 2.496095 2.821847 4.325197 0.000000
21 H 4.989283 4.192016 2.437087 4.866811 2.787335
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395878 0.562740 -0.306741
2 6 0 -1.355857 -0.506574 0.781857
3 6 0 -0.141194 -1.341108 0.379925
4 6 0 0.766607 -0.299146 -0.309541
5 8 0 -0.035911 0.828663 -0.569261
6 6 0 -2.095108 1.856306 0.059180
7 1 0 -1.183250 -0.033593 1.744037
8 1 0 -2.254833 -1.106676 0.849499
9 6 0 1.967717 0.100992 0.532822
10 1 0 -3.148345 1.678894 0.254004
11 1 0 -2.011836 2.572688 -0.749768
12 1 0 -1.644056 2.289970 0.944807
13 1 0 -1.856343 0.153916 -1.209008
14 8 0 -0.466837 -2.411622 -0.467475
15 1 0 1.631921 0.488196 1.486445
16 8 0 2.741036 1.110228 -0.045049
17 1 0 2.568332 -0.787590 0.724803
18 1 0 1.117396 -0.711182 -1.254794
19 1 0 2.946477 0.885943 -0.941900
20 1 0 0.343060 -1.798574 1.231328
21 1 0 -0.892545 -2.089408 -1.250190
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9571380 1.3957688 0.9305944
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.5468051450 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.12D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999986 -0.001786 0.000658 -0.004984 Ang= -0.61 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749254518 A.U. after 10 cycles
NFock= 10 Conv=0.78D-08 -V/T= 2.0012
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 -0.001106201 -0.000454897 0.000114959
2 6 0.000862112 -0.000173699 -0.000353204
3 6 -0.000424529 -0.000375093 -0.000317081
4 6 -0.000035981 0.000811671 -0.000453964
5 8 0.001312954 -0.000148111 -0.000058183
6 6 -0.000143848 -0.000046622 -0.000108061
7 1 0.000193533 0.000029883 0.000124777
8 1 -0.000059568 -0.000036112 -0.000031142
9 6 -0.000156124 -0.000378477 -0.000152150
10 1 -0.000033379 0.000032019 0.000009999
11 1 -0.000029588 -0.000019679 -0.000024493
12 1 0.000011900 -0.000050814 0.000065697
13 1 0.000289247 0.000420336 0.000004851
14 8 -0.000345463 0.000124257 0.001037016
15 1 0.000114315 0.000104963 -0.000010054
16 8 0.000350219 0.000482183 -0.000203193
17 1 -0.000132844 -0.000004886 0.000070825
18 1 0.000041462 -0.000171987 0.000321386
19 1 -0.000229505 -0.000263932 0.000192799
20 1 -0.000081857 -0.000008119 0.000032833
21 1 -0.000396855 0.000127117 -0.000263617
-------------------------------------------------------------------
Cartesian Forces: Max 0.001312954 RMS 0.000359319
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000955245 RMS 0.000196807
Search for a local minimum.
Step number 17 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 13 14 15 16 17
DE= -2.67D-05 DEPred=-1.94D-05 R= 1.38D+00
TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.0182D+00 3.6479D-01
Trust test= 1.38D+00 RLast= 1.22D-01 DXMaxT set to 1.20D+00
ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00005 0.00241 0.00318 0.00392 0.00610
Eigenvalues --- 0.00765 0.03125 0.03786 0.04300 0.04362
Eigenvalues --- 0.05068 0.05418 0.05582 0.05633 0.05815
Eigenvalues --- 0.06015 0.06067 0.06648 0.07192 0.07399
Eigenvalues --- 0.07800 0.08318 0.08863 0.11898 0.13254
Eigenvalues --- 0.14120 0.15707 0.15950 0.15978 0.16318
Eigenvalues --- 0.16394 0.16532 0.17044 0.19392 0.22188
Eigenvalues --- 0.24949 0.26534 0.26766 0.28314 0.29562
Eigenvalues --- 0.30136 0.33369 0.33432 0.33665 0.33759
Eigenvalues --- 0.33888 0.33933 0.33956 0.34302 0.34367
Eigenvalues --- 0.34914 0.37778 0.38340 0.41757 0.47398
Eigenvalues --- 0.53738 0.61786
Eigenvalue 1 is 4.78D-05 Eigenvector:
D45 D44 D43 D12 D10
1 0.29764 0.29289 0.28793 -0.24271 -0.23354
D11 D34 D35 D36 D31
1 -0.23176 -0.22817 -0.22466 -0.21999 -0.21924
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8
RFO step: Lambda=-1.70246061D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 2 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.10160862 RMS(Int)= 0.00798591
Iteration 2 RMS(Cart)= 0.01553818 RMS(Int)= 0.00177111
Iteration 3 RMS(Cart)= 0.00023758 RMS(Int)= 0.00176675
Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00176675
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88459 0.00000 0.00237 -0.00231 0.00181 2.88640
R2 2.66521 -0.00016 -0.00476 -0.00545 -0.01046 2.65475
R3 2.86350 -0.00012 -0.00263 -0.00037 -0.00299 2.86051
R4 2.06426 -0.00015 0.00352 0.00089 0.00442 2.06868
R5 2.88665 0.00039 0.00162 0.00239 0.00524 2.89189
R6 2.05215 0.00021 -0.00321 0.00100 -0.00221 2.04994
R7 2.04654 -0.00002 -0.00034 0.00061 0.00027 2.04681
R8 2.91848 0.00004 0.00659 0.00695 0.01246 2.93094
R9 2.65245 0.00096 0.00189 -0.00039 0.00150 2.65394
R10 2.04288 -0.00001 0.00019 -0.00042 -0.00023 2.04265
R11 2.66139 -0.00004 -0.00501 -0.00102 -0.00783 2.65356
R12 2.87360 -0.00002 -0.00275 -0.00258 -0.00533 2.86826
R13 2.05827 0.00002 0.00089 0.00148 0.00237 2.06064
R14 2.05167 0.00003 -0.00063 -0.00010 -0.00073 2.05094
R15 2.04801 0.00004 -0.00064 0.00030 -0.00034 2.04767
R16 2.04915 0.00004 -0.00024 -0.00016 -0.00040 2.04875
R17 2.04587 0.00015 -0.00060 0.00021 -0.00040 2.04547
R18 2.63921 -0.00013 -0.00076 0.00007 -0.00069 2.63851
R19 2.05900 0.00010 0.00004 -0.00007 -0.00004 2.05896
R20 1.79045 0.00046 0.00231 -0.00099 0.00132 1.79177
R21 1.78961 0.00025 -0.00080 0.00025 -0.00055 1.78906
A1 1.81269 -0.00007 -0.00150 -0.01303 -0.01816 1.79453
A2 2.02405 0.00015 0.00259 0.00513 0.00992 2.03397
A3 1.91551 0.00005 -0.00533 0.00185 -0.00371 1.91180
A4 1.90598 -0.00027 -0.00172 -0.00174 -0.00173 1.90425
A5 1.90000 0.00039 -0.00130 0.01135 0.01059 1.91059
A6 1.90121 -0.00022 0.00660 -0.00307 0.00276 1.90397
A7 1.78842 0.00011 -0.00371 -0.00463 -0.01225 1.77617
A8 1.90809 -0.00001 0.00547 -0.00720 -0.00100 1.90709
A9 1.99429 -0.00001 -0.00356 0.00912 0.00696 2.00125
A10 1.92271 0.00007 0.01053 -0.00135 0.01011 1.93282
A11 1.95387 -0.00017 -0.01183 0.00408 -0.00640 1.94747
A12 1.89435 0.00002 0.00366 -0.00058 0.00243 1.89679
A13 1.78880 -0.00050 0.00887 -0.00125 0.00248 1.79128
A14 1.97256 0.00031 -0.01008 0.01149 0.00283 1.97539
A15 1.96076 0.00003 0.00303 -0.00309 0.00174 1.96251
A16 1.96212 0.00049 -0.00507 0.00691 0.00338 1.96550
A17 1.95389 0.00004 -0.00249 -0.00292 -0.00367 1.95022
A18 1.83036 -0.00034 0.00518 -0.01048 -0.00645 1.82391
A19 1.86258 0.00038 -0.00052 0.00380 -0.00314 1.85944
A20 1.97634 -0.00008 0.00322 0.00287 0.00977 1.98611
A21 1.89813 -0.00008 -0.00699 -0.00600 -0.01275 1.88538
A22 1.91934 -0.00035 0.00197 -0.00865 -0.00439 1.91495
A23 1.90331 0.00011 0.00061 0.01070 0.01291 1.91622
A24 1.90276 0.00003 0.00152 -0.00214 -0.00201 1.90075
A25 1.94352 -0.00018 -0.00616 -0.02058 -0.03864 1.90488
A26 1.92996 -0.00002 0.00093 -0.00022 0.00071 1.93066
A27 1.92686 -0.00001 0.00030 0.00081 0.00111 1.92797
A28 1.92483 -0.00010 0.00028 -0.00200 -0.00173 1.92311
A29 1.89283 0.00002 0.00066 -0.00032 0.00033 1.89316
A30 1.89897 0.00006 -0.00145 0.00091 -0.00054 1.89843
A31 1.88947 0.00005 -0.00077 0.00089 0.00011 1.88958
A32 1.91459 -0.00015 -0.00083 -0.00574 -0.00658 1.90802
A33 1.98046 0.00007 0.00128 0.00195 0.00323 1.98369
A34 1.89485 -0.00001 -0.00179 0.00112 -0.00068 1.89418
A35 1.85225 -0.00001 0.00120 0.00051 0.00172 1.85397
A36 1.88331 0.00007 -0.00102 0.00243 0.00140 1.88471
A37 1.93586 0.00004 0.00110 -0.00036 0.00075 1.93661
A38 1.92156 0.00032 -0.00482 0.00387 -0.00096 1.92060
A39 1.91859 -0.00013 0.00189 -0.00081 0.00108 1.91967
D1 -0.63278 -0.00042 -0.01260 -0.05851 -0.07021 -0.70299
D2 1.40662 -0.00029 -0.00013 -0.06545 -0.06526 1.34136
D3 -2.74993 -0.00028 0.00625 -0.06527 -0.05799 -2.80792
D4 -2.72376 -0.00012 -0.01087 -0.05008 -0.06080 -2.78456
D5 -0.68436 0.00001 0.00160 -0.05702 -0.05585 -0.74021
D6 1.44228 0.00002 0.00798 -0.05684 -0.04858 1.39370
D7 1.39627 0.00002 -0.01732 -0.05137 -0.06903 1.32724
D8 -2.84751 0.00015 -0.00485 -0.05832 -0.06408 -2.91159
D9 -0.72088 0.00016 0.00153 -0.05814 -0.05681 -0.77768
D10 0.49739 0.00027 0.06553 0.12808 0.19136 0.68874
D11 2.66686 0.00026 0.06680 0.12555 0.19160 2.85845
D12 -1.54253 0.00007 0.07302 0.12747 0.20017 -1.34236
D13 -1.11441 -0.00006 0.00045 -0.00569 -0.00620 -1.12061
D14 3.07400 -0.00007 -0.00117 -0.00567 -0.00779 3.06621
D15 0.98671 -0.00006 -0.00058 -0.00601 -0.00754 0.97917
D16 3.12918 0.00012 0.00196 0.00900 0.01205 3.14123
D17 1.03441 0.00012 0.00034 0.00902 0.01046 1.04487
D18 -1.05289 0.00012 0.00093 0.00868 0.01071 -1.04217
D19 1.05614 -0.00006 0.00067 -0.00190 -0.00138 1.05475
D20 -1.03863 -0.00007 -0.00095 -0.00188 -0.00298 -1.04161
D21 -3.12593 -0.00007 -0.00036 -0.00222 -0.00272 -3.12865
D22 0.53048 0.00021 -0.03744 -0.02661 -0.06484 0.46564
D23 -1.58550 -0.00023 -0.03176 -0.04008 -0.07197 -1.65747
D24 2.63064 -0.00003 -0.03356 -0.03238 -0.06684 2.56380
D25 -1.49841 0.00014 -0.04629 -0.01537 -0.06158 -1.56000
D26 2.66879 -0.00030 -0.04060 -0.02884 -0.06871 2.60008
D27 0.60174 -0.00010 -0.04241 -0.02114 -0.06358 0.53816
D28 2.67514 0.00018 -0.05032 -0.01644 -0.06734 2.60780
D29 0.55916 -0.00026 -0.04463 -0.02990 -0.07447 0.48469
D30 -1.50789 -0.00006 -0.04644 -0.02221 -0.06934 -1.57723
D31 -0.25722 -0.00006 0.07345 0.10009 0.17333 -0.08389
D32 1.85696 -0.00028 0.07751 0.09365 0.17165 2.02861
D33 -2.30817 -0.00036 0.07662 0.08856 0.16641 -2.14177
D34 1.86592 0.00026 0.06429 0.11663 0.18003 2.04595
D35 -2.30309 0.00003 0.06835 0.11019 0.17835 -2.12473
D36 -0.18504 -0.00004 0.06746 0.10511 0.17311 -0.01193
D37 -2.36213 0.00018 0.06578 0.10595 0.17160 -2.19053
D38 -0.24795 -0.00004 0.06984 0.09951 0.16992 -0.07802
D39 1.87010 -0.00011 0.06895 0.09442 0.16468 2.03478
D40 1.00949 -0.00003 -0.00837 -0.04415 -0.05478 0.95472
D41 -1.00526 0.00007 -0.00960 -0.05474 -0.06208 -1.06734
D42 -3.13223 -0.00004 -0.00705 -0.04828 -0.05532 3.09563
D43 -0.15078 -0.00011 -0.08853 -0.14487 -0.23059 -0.38137
D44 -2.30086 -0.00004 -0.09331 -0.14562 -0.23790 -2.53876
D45 1.89676 0.00006 -0.09673 -0.14435 -0.24070 1.65606
D46 -1.00026 -0.00011 -0.01453 -0.00707 -0.01965 -1.01991
D47 -3.06841 -0.00003 -0.01630 -0.00502 -0.01936 -3.08776
D48 1.05388 -0.00012 -0.01728 -0.00675 -0.02206 1.03182
D49 1.08158 0.00008 -0.01171 -0.00637 -0.02030 1.06129
D50 -0.98656 0.00015 -0.01348 -0.00431 -0.02001 -1.00657
D51 3.13573 0.00006 -0.01445 -0.00605 -0.02272 3.11301
D52 -3.11570 0.00002 -0.00885 0.00019 -0.00840 -3.12410
D53 1.09934 0.00010 -0.01062 0.00225 -0.00811 1.09123
D54 -1.06156 0.00001 -0.01159 0.00051 -0.01082 -1.07238
D55 -0.87716 -0.00024 -0.01551 0.03093 0.01543 -0.86173
D56 -2.98090 -0.00009 -0.01604 0.03656 0.02052 -2.96038
D57 1.26122 -0.00018 -0.01609 0.03356 0.01747 1.27869
Item Value Threshold Converged?
Maximum Force 0.000955 0.000450 NO
RMS Force 0.000197 0.000300 YES
Maximum Displacement 0.458012 0.001800 NO
RMS Displacement 0.105710 0.001200 NO
Predicted change in Energy=-1.377022D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.216963 -5.083609 1.941540
2 6 0 7.481108 -4.728992 3.403551
3 6 0 6.888482 -5.938498 4.130036
4 6 0 7.010767 -7.064210 3.070141
5 8 0 7.496070 -6.459790 1.899267
6 6 0 8.066643 -4.373800 0.909286
7 1 0 8.551404 -4.667752 3.569304
8 1 0 7.025476 -3.803437 3.733565
9 6 0 7.934029 -8.196099 3.482687
10 1 0 7.869824 -3.306545 0.920701
11 1 0 7.851719 -4.751919 -0.083176
12 1 0 9.118638 -4.536779 1.114551
13 1 0 6.159862 -4.918438 1.709988
14 8 0 5.564454 -5.735692 4.552145
15 1 0 8.921607 -7.799089 3.679413
16 8 0 8.095485 -9.174092 2.499351
17 1 0 7.556202 -8.631612 4.407189
18 1 0 6.014088 -7.468702 2.891027
19 1 0 7.250009 -9.445883 2.171324
20 1 0 7.427110 -6.180761 5.035347
21 1 0 5.025060 -5.476301 3.816762
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527417 0.000000
3 C 2.372393 1.530323 0.000000
4 C 2.288894 2.405333 1.550987 0.000000
5 O 1.404835 2.293198 2.370072 1.404204 0.000000
6 C 1.513715 2.586575 3.769559 3.608667 2.378439
7 H 2.145527 1.084784 2.166685 2.892358 2.667237
8 H 2.210625 1.083126 2.175877 3.327610 3.262257
9 C 3.546394 3.497460 2.570795 1.517820 2.390354
10 H 2.150883 2.887733 4.264979 4.413403 3.322686
11 H 2.147652 3.506443 4.481847 3.999663 2.640718
12 H 2.144598 2.820987 4.003943 3.828232 2.635617
13 H 1.094696 2.156325 2.725444 2.679253 2.048669
14 O 3.157730 2.450771 1.404406 2.460308 3.360539
15 H 3.646895 3.402445 2.792572 2.136017 2.644768
16 O 4.220783 4.577549 3.819039 2.440085 2.843736
17 H 4.333916 4.030306 2.788463 2.131184 3.318147
18 H 2.834978 3.149736 2.154353 1.090443 2.048844
19 H 4.368446 4.880660 4.033485 2.556848 3.008539
20 H 3.289307 2.184789 1.080925 2.194506 3.149224
21 H 2.911202 2.600266 1.945279 2.649892 3.278708
6 7 8 9 10
6 C 0.000000
7 H 2.719761 0.000000
8 H 3.063641 1.761386 0.000000
9 C 4.609766 3.582999 4.492648 0.000000
10 H 1.085312 3.054920 2.978596 5.520474 0.000000
11 H 1.083581 3.719846 4.018683 4.958279 1.759888
12 H 1.084154 2.522840 3.431960 4.516856 1.763686
13 H 2.138590 3.039633 2.467261 4.127128 2.478940
14 O 4.624513 3.320895 2.557004 3.579417 4.939927
15 H 4.487446 3.155067 4.423063 1.082418 5.375844
16 O 5.056871 4.654005 5.613568 1.396241 6.080393
17 H 5.533971 4.171889 4.903745 1.089555 6.372621
18 H 4.209358 3.839707 3.894476 2.136666 4.964826
19 H 5.290146 5.145727 5.859028 1.936367 6.296006
20 H 4.549559 2.387993 2.740002 2.594090 5.038593
21 H 4.349729 3.626304 2.609033 3.996374 4.603009
11 12 13 14 15
11 H 0.000000
12 H 1.756679 0.000000
13 H 2.470940 3.042131 0.000000
14 O 5.261710 5.087894 3.016666 0.000000
15 H 4.958526 4.154516 4.450171 4.036056 0.000000
16 O 5.126840 4.946634 4.741342 4.737370 1.991396
17 H 5.941610 5.481818 4.797116 3.517730 1.757010
18 H 4.427604 4.624961 2.814240 2.442296 3.030574
19 H 5.241957 5.357970 4.679637 4.719631 2.789355
20 H 5.331150 4.575651 3.775895 1.975110 2.586709
21 H 4.870754 4.994198 2.457129 0.948166 4.538423
16 17 18 19 20
16 O 0.000000
17 H 2.055470 0.000000
18 H 2.719188 2.455449 0.000000
19 H 0.946732 2.399143 2.440229 0.000000
20 H 3.979703 2.533361 2.872897 4.346840 0.000000
21 H 4.983647 4.087942 2.409320 4.838950 2.784072
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.409706 0.526876 -0.307374
2 6 0 -1.391497 -0.597392 0.726402
3 6 0 -0.095110 -1.328241 0.369848
4 6 0 0.757807 -0.208123 -0.280866
5 8 0 -0.064185 0.927901 -0.355486
6 6 0 -2.273379 1.727640 0.014446
7 1 0 -1.329641 -0.168348 1.720812
8 1 0 -2.246622 -1.261028 0.687528
9 6 0 2.022448 0.124538 0.489716
10 1 0 -3.320336 1.444900 0.057351
11 1 0 -2.155314 2.493216 -0.743250
12 1 0 -1.986374 2.149279 0.971127
13 1 0 -1.705370 0.123916 -1.281317
14 8 0 -0.295111 -2.422075 -0.487989
15 1 0 1.759715 0.430763 1.494120
16 8 0 2.753092 1.179163 -0.061115
17 1 0 2.631447 -0.776107 0.561043
18 1 0 1.031205 -0.532656 -1.285354
19 1 0 2.874730 1.038505 -0.989404
20 1 0 0.392726 -1.750161 1.237256
21 1 0 -0.759909 -2.143981 -1.266221
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9994111 1.3582535 0.9069700
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 505.5024793193 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.06D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999662 -0.010427 0.003868 -0.023504 Ang= -2.98 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749186401 A.U. after 12 cycles
NFock= 12 Conv=0.85D-08 -V/T= 2.0011
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 0.001379663 0.002274972 -0.000623899
2 6 -0.002169977 -0.000009638 -0.000745116
3 6 0.000149881 -0.000676376 0.000898551
4 6 0.000202104 -0.000117212 0.001052346
5 8 -0.002162705 -0.001438786 -0.000507286
6 6 0.000350993 0.000595045 0.000154528
7 1 0.000507520 -0.000301413 0.000007406
8 1 0.000115848 0.000298317 -0.000139667
9 6 0.000363029 -0.000059410 0.001208561
10 1 0.000013190 0.000205209 -0.000009310
11 1 -0.000169325 -0.000147421 -0.000087977
12 1 0.000202365 0.000024333 0.000007425
13 1 0.000940803 -0.000383159 -0.000177185
14 8 -0.000101828 -0.000519544 -0.000100352
15 1 0.000254115 -0.000154745 0.000058934
16 8 0.000533238 0.000489458 -0.000561867
17 1 -0.000083647 0.000119180 -0.000018037
18 1 -0.000407308 0.000232736 -0.000900961
19 1 -0.000561814 -0.000406800 0.000197229
20 1 0.000602840 0.000192873 -0.000086916
21 1 0.000041013 -0.000217616 0.000373595
-------------------------------------------------------------------
Cartesian Forces: Max 0.002274972 RMS 0.000682565
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001345369 RMS 0.000412801
Search for a local minimum.
Step number 18 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 17 18
DE= 6.81D-05 DEPred=-1.38D-04 R=-4.95D-01
Trust test=-4.95D-01 RLast= 8.00D-01 DXMaxT set to 6.00D-01
ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00082 0.00136 0.00250 0.00319 0.00425
Eigenvalues --- 0.00804 0.03115 0.03846 0.04210 0.04372
Eigenvalues --- 0.05032 0.05267 0.05584 0.05628 0.05808
Eigenvalues --- 0.05893 0.06095 0.06355 0.06950 0.07172
Eigenvalues --- 0.07681 0.08310 0.08727 0.11908 0.13266
Eigenvalues --- 0.14129 0.15450 0.15959 0.15977 0.16298
Eigenvalues --- 0.16395 0.16530 0.16835 0.19258 0.22034
Eigenvalues --- 0.24047 0.26355 0.26711 0.27611 0.29447
Eigenvalues --- 0.30153 0.33275 0.33429 0.33663 0.33736
Eigenvalues --- 0.33884 0.33934 0.33959 0.34207 0.34357
Eigenvalues --- 0.34925 0.36598 0.38276 0.41747 0.44934
Eigenvalues --- 0.48664 0.58689
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9
RFO step: Lambda=-3.64643625D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
RFO-DIIS uses 7 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.45519 0.54481 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.07356760 RMS(Int)= 0.00321776
Iteration 2 RMS(Cart)= 0.00654471 RMS(Int)= 0.00007522
Iteration 3 RMS(Cart)= 0.00002345 RMS(Int)= 0.00007466
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007466
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88640 -0.00012 -0.00099 -0.00027 -0.00135 2.88505
R2 2.65475 0.00135 0.00570 0.00158 0.00727 2.66203
R3 2.86051 0.00050 0.00163 0.00035 0.00198 2.86249
R4 2.06868 -0.00093 -0.00241 -0.00100 -0.00341 2.06527
R5 2.89189 0.00100 -0.00286 0.00027 -0.00262 2.88927
R6 2.04994 0.00048 0.00120 0.00020 0.00140 2.05135
R7 2.04681 0.00016 -0.00015 -0.00004 -0.00018 2.04663
R8 2.93094 -0.00034 -0.00679 -0.00197 -0.00869 2.92225
R9 2.65394 0.00003 -0.00082 0.00071 -0.00011 2.65384
R10 2.04265 0.00018 0.00013 0.00006 0.00019 2.04284
R11 2.65356 0.00077 0.00427 0.00085 0.00520 2.65876
R12 2.86826 0.00056 0.00291 0.00117 0.00407 2.87233
R13 2.06064 0.00043 -0.00129 -0.00027 -0.00156 2.05908
R14 2.05094 0.00020 0.00040 0.00014 0.00054 2.05148
R15 2.04767 0.00017 0.00018 0.00004 0.00022 2.04789
R16 2.04875 0.00019 0.00022 0.00013 0.00035 2.04910
R17 2.04547 0.00019 0.00022 0.00016 0.00038 2.04585
R18 2.63851 0.00020 0.00038 -0.00033 0.00005 2.63857
R19 2.05896 -0.00003 0.00002 0.00019 0.00021 2.05917
R20 1.79177 -0.00037 -0.00072 0.00044 -0.00028 1.79150
R21 1.78906 0.00055 0.00030 0.00028 0.00058 1.78964
A1 1.79453 -0.00077 0.00989 0.00395 0.01397 1.80850
A2 2.03397 0.00011 -0.00541 -0.00176 -0.00724 2.02673
A3 1.91180 0.00008 0.00202 -0.00041 0.00162 1.91342
A4 1.90425 0.00097 0.00094 0.00002 0.00090 1.90515
A5 1.91059 -0.00032 -0.00577 -0.00111 -0.00688 1.90371
A6 1.90397 -0.00011 -0.00150 -0.00052 -0.00200 1.90197
A7 1.77617 0.00113 0.00668 0.00265 0.00948 1.78565
A8 1.90709 -0.00043 0.00054 0.00212 0.00262 1.90971
A9 2.00125 -0.00036 -0.00379 -0.00294 -0.00677 1.99449
A10 1.93282 -0.00074 -0.00551 -0.00075 -0.00630 1.92652
A11 1.94747 0.00012 0.00348 -0.00083 0.00260 1.95007
A12 1.89679 0.00025 -0.00133 -0.00009 -0.00139 1.89540
A13 1.79128 -0.00033 -0.00135 0.00021 -0.00088 1.79039
A14 1.97539 0.00062 -0.00154 0.00007 -0.00153 1.97385
A15 1.96251 -0.00010 -0.00095 -0.00134 -0.00238 1.96013
A16 1.96550 -0.00031 -0.00184 0.00112 -0.00080 1.96470
A17 1.95022 0.00024 0.00200 -0.00094 0.00098 1.95120
A18 1.82391 -0.00010 0.00351 0.00080 0.00436 1.82827
A19 1.85944 0.00016 0.00171 0.00201 0.00400 1.86344
A20 1.98611 -0.00056 -0.00532 -0.00288 -0.00833 1.97777
A21 1.88538 0.00012 0.00695 0.00199 0.00891 1.89429
A22 1.91495 0.00006 0.00239 0.00104 0.00334 1.91829
A23 1.91622 -0.00020 -0.00703 -0.00266 -0.00977 1.90645
A24 1.90075 0.00040 0.00110 0.00043 0.00159 1.90234
A25 1.90488 0.00062 0.02105 0.00828 0.02984 1.93471
A26 1.93066 0.00009 -0.00039 0.00009 -0.00029 1.93037
A27 1.92797 -0.00028 -0.00060 -0.00043 -0.00104 1.92693
A28 1.92311 0.00012 0.00094 0.00024 0.00119 1.92429
A29 1.89316 0.00007 -0.00018 0.00005 -0.00013 1.89303
A30 1.89843 -0.00007 0.00029 0.00006 0.00036 1.89879
A31 1.88958 0.00008 -0.00006 -0.00001 -0.00008 1.88951
A32 1.90802 0.00026 0.00358 0.00071 0.00429 1.91231
A33 1.98369 -0.00049 -0.00176 -0.00051 -0.00226 1.98143
A34 1.89418 0.00007 0.00037 0.00037 0.00074 1.89492
A35 1.85397 0.00004 -0.00094 -0.00095 -0.00188 1.85209
A36 1.88471 -0.00007 -0.00076 -0.00028 -0.00105 1.88366
A37 1.93661 0.00021 -0.00041 0.00064 0.00024 1.93684
A38 1.92060 0.00032 0.00052 0.00064 0.00116 1.92177
A39 1.91967 -0.00020 -0.00059 -0.00058 -0.00117 1.91850
D1 -0.70299 0.00102 0.03825 0.01278 0.05098 -0.65201
D2 1.34136 0.00057 0.03556 0.01413 0.04968 1.39104
D3 -2.80792 0.00032 0.03159 0.01356 0.04511 -2.76281
D4 -2.78456 0.00030 0.03313 0.01094 0.04405 -2.74051
D5 -0.74021 -0.00016 0.03043 0.01229 0.04275 -0.69747
D6 1.39370 -0.00041 0.02647 0.01172 0.03818 1.43187
D7 1.32724 0.00029 0.03761 0.01335 0.05095 1.37820
D8 -2.91159 -0.00016 0.03491 0.01470 0.04965 -2.86194
D9 -0.77768 -0.00041 0.03095 0.01413 0.04508 -0.73260
D10 0.68874 -0.00107 -0.10425 -0.03122 -0.13539 0.55335
D11 2.85845 -0.00089 -0.10438 -0.03101 -0.13536 2.72309
D12 -1.34236 -0.00064 -0.10906 -0.03228 -0.14133 -1.48369
D13 -1.12061 -0.00012 0.00338 0.00158 0.00498 -1.11563
D14 3.06621 -0.00009 0.00424 0.00174 0.00601 3.07223
D15 0.97917 -0.00008 0.00411 0.00188 0.00601 0.98518
D16 3.14123 0.00009 -0.00657 -0.00240 -0.00900 3.13223
D17 1.04487 0.00013 -0.00570 -0.00224 -0.00797 1.03690
D18 -1.04217 0.00013 -0.00584 -0.00210 -0.00797 -1.05014
D19 1.05475 -0.00003 0.00075 -0.00076 -0.00000 1.05475
D20 -1.04161 0.00001 0.00162 -0.00060 0.00103 -1.04058
D21 -3.12865 0.00002 0.00148 -0.00046 0.00103 -3.12762
D22 0.46564 -0.00032 0.03533 0.00890 0.04425 0.50989
D23 -1.65747 -0.00005 0.03921 0.00738 0.04658 -1.61088
D24 2.56380 -0.00028 0.03641 0.00725 0.04370 2.60750
D25 -1.56000 -0.00010 0.03355 0.00540 0.03893 -1.52106
D26 2.60008 0.00016 0.03743 0.00387 0.04127 2.64135
D27 0.53816 -0.00007 0.03464 0.00374 0.03838 0.57655
D28 2.60780 0.00000 0.03669 0.00660 0.04329 2.65109
D29 0.48469 0.00026 0.04057 0.00507 0.04563 0.53032
D30 -1.57723 0.00003 0.03778 0.00494 0.04274 -1.53449
D31 -0.08389 0.00019 -0.09443 -0.02680 -0.12122 -0.20511
D32 2.02861 0.00004 -0.09352 -0.02586 -0.11939 1.90922
D33 -2.14177 0.00027 -0.09066 -0.02576 -0.11647 -2.25823
D34 2.04595 0.00056 -0.09808 -0.02599 -0.12404 1.92190
D35 -2.12473 0.00041 -0.09717 -0.02506 -0.12222 -2.24695
D36 -0.01193 0.00064 -0.09431 -0.02495 -0.11929 -0.13122
D37 -2.19053 0.00038 -0.09349 -0.02487 -0.11837 -2.30889
D38 -0.07802 0.00023 -0.09258 -0.02393 -0.11654 -0.19456
D39 2.03478 0.00047 -0.08972 -0.02383 -0.11361 1.92117
D40 0.95472 -0.00006 0.02984 0.01112 0.04107 0.99578
D41 -1.06734 0.00016 0.03382 0.01004 0.04376 -1.02358
D42 3.09563 0.00011 0.03014 0.01004 0.04018 3.13581
D43 -0.38137 0.00041 0.12563 0.03652 0.16209 -0.21928
D44 -2.53876 0.00095 0.12961 0.03814 0.16774 -2.37103
D45 1.65606 0.00053 0.13114 0.03861 0.16975 1.82581
D46 -1.01991 -0.00003 0.01070 0.00224 0.01286 -1.00705
D47 -3.08776 0.00005 0.01055 0.00327 0.01373 -3.07404
D48 1.03182 0.00006 0.01202 0.00251 0.01444 1.04626
D49 1.06129 -0.00015 0.01106 0.00365 0.01481 1.07610
D50 -1.00657 -0.00007 0.01090 0.00468 0.01568 -0.99089
D51 3.11301 -0.00005 0.01238 0.00392 0.01640 3.12941
D52 -3.12410 -0.00010 0.00458 0.00129 0.00586 -3.11825
D53 1.09123 -0.00002 0.00442 0.00232 0.00673 1.09796
D54 -1.07238 -0.00001 0.00589 0.00156 0.00745 -1.06493
D55 -0.86173 -0.00020 -0.00840 -0.02093 -0.02933 -0.89106
D56 -2.96038 -0.00025 -0.01118 -0.02087 -0.03205 -2.99243
D57 1.27869 -0.00031 -0.00952 -0.02032 -0.02984 1.24885
Item Value Threshold Converged?
Maximum Force 0.001345 0.000450 NO
RMS Force 0.000413 0.000300 NO
Maximum Displacement 0.324684 0.001800 NO
RMS Displacement 0.074178 0.001200 NO
Predicted change in Energy=-2.309216D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.180471 -5.064875 1.946189
2 6 0 7.479498 -4.754738 3.410846
3 6 0 6.846357 -5.945033 4.131938
4 6 0 6.959101 -7.074149 3.081365
5 8 0 7.324254 -6.463981 1.867332
6 6 0 8.092034 -4.413256 0.926898
7 1 0 8.553852 -4.746625 3.565970
8 1 0 7.073187 -3.812930 3.758498
9 6 0 7.976880 -8.140731 3.451297
10 1 0 7.992716 -3.332754 0.961145
11 1 0 7.842420 -4.749328 -0.072678
12 1 0 9.125275 -4.675533 1.125423
13 1 0 6.145193 -4.798838 1.718504
14 8 0 5.520001 -5.707397 4.527550
15 1 0 8.948187 -7.682831 3.588955
16 8 0 8.144435 -9.116603 2.466834
17 1 0 7.680353 -8.589570 4.398921
18 1 0 5.981109 -7.541109 2.968450
19 1 0 7.301528 -9.462736 2.208804
20 1 0 7.365933 -6.194403 5.046524
21 1 0 4.992216 -5.474582 3.775234
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526703 0.000000
3 C 2.379876 1.528935 0.000000
4 C 2.318364 2.399800 1.546390 0.000000
5 O 1.408684 2.308256 2.371947 1.406953 0.000000
6 C 1.514764 2.581049 3.764351 3.606331 2.383144
7 H 2.147359 1.085526 2.161491 2.862769 2.710460
8 H 2.205298 1.083029 2.176413 3.332728 3.266131
9 C 3.515752 3.422568 2.561727 1.519974 2.397156
10 H 2.151812 2.878622 4.265216 4.422864 3.327551
11 H 2.147923 3.502383 4.483375 4.016595 2.640487
12 H 2.146510 2.817448 3.980481 3.777748 2.644362
13 H 1.092893 2.155536 2.762256 2.774324 2.045736
14 O 3.135829 2.448309 1.404351 2.455702 3.302198
15 H 3.560505 3.280624 2.780730 2.141169 2.662092
16 O 4.197237 4.512113 3.810044 2.440140 2.840511
17 H 4.323107 3.965169 2.785750 2.133696 3.324737
18 H 2.935170 3.194487 2.156343 1.089619 2.043699
19 H 4.407358 4.862286 4.034831 2.565923 3.018220
20 H 3.304892 2.181966 1.081024 2.191192 3.190873
21 H 2.881271 2.614866 1.945868 2.628442 3.171341
6 7 8 9 10
6 C 0.000000
7 H 2.699836 0.000000
8 H 3.068616 1.761029 0.000000
9 C 4.503324 3.444707 4.431805 0.000000
10 H 1.085597 3.016458 2.983502 5.414587 0.000000
11 H 1.083699 3.707547 4.018268 4.892657 1.760131
12 H 1.084337 2.507558 3.447931 4.328522 1.764293
13 H 2.136704 3.036033 2.448421 4.186394 2.477163
14 O 4.610299 3.324451 2.567652 3.621559 4.946968
15 H 4.302286 2.962656 4.303545 1.082617 5.171216
16 O 4.949305 4.524647 5.562815 1.396269 5.978547
17 H 5.446653 4.028031 4.857477 1.089668 6.288878
18 H 4.290385 3.845150 3.964357 2.139110 5.078000
19 H 5.269292 5.064772 5.862934 1.935868 6.293733
20 H 4.546541 2.387311 2.723256 2.589634 5.027148
21 H 4.341463 3.641286 2.663045 4.015160 4.637836
11 12 13 14 15
11 H 0.000000
12 H 1.756875 0.000000
13 H 2.468069 3.041025 0.000000
14 O 5.241529 5.063320 3.017795 0.000000
15 H 4.820344 3.891554 4.435400 4.066419 0.000000
16 O 5.060970 4.741786 4.816644 4.770418 1.990195
17 H 5.896518 5.303139 4.889887 3.604246 1.756595
18 H 4.528463 4.636168 3.018167 2.450696 3.034578
19 H 5.264403 5.236132 4.830057 4.759516 2.790047
20 H 5.340554 4.558211 3.809662 1.978377 2.616000
21 H 4.843148 4.974148 2.452778 0.948019 4.534399
16 17 18 19 20
16 O 0.000000
17 H 2.055748 0.000000
18 H 2.722826 2.456206 0.000000
19 H 0.947037 2.387999 2.452187 0.000000
20 H 3.974937 2.501015 2.837208 4.328834 0.000000
21 H 4.991264 4.161516 2.428856 4.867443 2.787267
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.404235 0.548107 -0.308021
2 6 0 -1.366550 -0.537958 0.764296
3 6 0 -0.122133 -1.336727 0.375661
4 6 0 0.765730 -0.268005 -0.303201
5 8 0 -0.045961 0.862519 -0.509579
6 6 0 -2.159334 1.811821 0.048862
7 1 0 -1.231928 -0.078635 1.738599
8 1 0 -2.250440 -1.162993 0.796250
9 6 0 1.984637 0.113403 0.520884
10 1 0 -3.212720 1.597488 0.200387
11 1 0 -2.068753 2.543218 -0.745656
12 1 0 -1.756900 2.245620 0.957515
13 1 0 -1.816677 0.136866 -1.232785
14 8 0 -0.405378 -2.419848 -0.472173
15 1 0 1.667767 0.475947 1.490530
16 8 0 2.743051 1.138786 -0.047418
17 1 0 2.590363 -0.778681 0.677912
18 1 0 1.095938 -0.653587 -1.267337
19 1 0 2.939023 0.932608 -0.950726
20 1 0 0.366133 -1.778574 1.232971
21 1 0 -0.844196 -2.114778 -1.255186
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9682247 1.3828831 0.9220370
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.0571583483 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.10D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999862 0.007247 -0.002520 0.014711 Ang= 1.90 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749312029 A.U. after 12 cycles
NFock= 12 Conv=0.59D-08 -V/T= 2.0012
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 -0.000524154 0.000107832 0.000191966
2 6 -0.000466757 -0.000199889 -0.000325007
3 6 -0.000119550 -0.000176669 0.000000493
4 6 -0.000642420 0.000567826 -0.000073084
5 8 0.000970973 -0.000318101 -0.000175731
6 6 0.000054277 0.000059625 -0.000089562
7 1 0.000332343 -0.000177628 0.000025623
8 1 0.000165069 0.000130212 -0.000016353
9 6 0.000148537 -0.000070830 0.000103691
10 1 -0.000040855 0.000059479 0.000015783
11 1 -0.000056096 -0.000031752 -0.000064834
12 1 0.000041540 -0.000036199 0.000048323
13 1 0.000308352 0.000159229 -0.000105205
14 8 -0.000089276 -0.000117870 0.000228886
15 1 0.000117808 0.000072678 0.000034916
16 8 0.000239955 0.000275814 -0.000324425
17 1 -0.000130287 0.000039775 -0.000041083
18 1 -0.000080986 -0.000139910 0.000111962
19 1 -0.000233652 -0.000264771 0.000180531
20 1 -0.000006843 0.000121543 0.000078641
21 1 0.000012023 -0.000060394 0.000194468
-------------------------------------------------------------------
Cartesian Forces: Max 0.000970973 RMS 0.000237381
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000451326 RMS 0.000145632
Search for a local minimum.
Step number 19 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 15 16 17 18
19
DE= -1.26D-04 DEPred=-2.31D-04 R= 5.44D-01
TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 1.0091D+00 1.6838D+00
Trust test= 5.44D-01 RLast= 5.61D-01 DXMaxT set to 1.01D+00
ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00087 0.00235 0.00318 0.00360 0.00416
Eigenvalues --- 0.00867 0.03073 0.03828 0.04263 0.04393
Eigenvalues --- 0.05029 0.05431 0.05582 0.05634 0.05795
Eigenvalues --- 0.05969 0.06076 0.06574 0.07195 0.07314
Eigenvalues --- 0.07799 0.08356 0.09039 0.11901 0.13203
Eigenvalues --- 0.14106 0.15595 0.15945 0.15995 0.16130
Eigenvalues --- 0.16394 0.16513 0.17248 0.19540 0.22195
Eigenvalues --- 0.24547 0.25972 0.26736 0.28531 0.29241
Eigenvalues --- 0.29950 0.33365 0.33442 0.33666 0.33744
Eigenvalues --- 0.33887 0.33933 0.33956 0.34260 0.34364
Eigenvalues --- 0.34949 0.36369 0.38723 0.41704 0.45016
Eigenvalues --- 0.49443 0.66398
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10
RFO step: Lambda=-4.21356049D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.17097 0.10997 -2.00000 1.52912 0.40006
RFO-DIIS coefs: -0.21012 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01574756 RMS(Int)= 0.00050580
Iteration 2 RMS(Cart)= 0.00034162 RMS(Int)= 0.00042303
Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00042303
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88505 -0.00008 0.00053 -0.00019 -0.00011 2.88494
R2 2.66203 0.00014 0.00206 -0.00112 0.00093 2.66296
R3 2.86249 0.00008 0.00056 -0.00038 0.00018 2.86267
R4 2.06527 -0.00023 -0.00099 0.00026 -0.00073 2.06454
R5 2.88927 0.00020 -0.00019 0.00109 0.00067 2.88994
R6 2.05135 0.00033 0.00020 -0.00001 0.00019 2.05154
R7 2.04663 0.00005 -0.00008 0.00005 -0.00003 2.04660
R8 2.92225 -0.00007 -0.00334 0.00137 -0.00166 2.92059
R9 2.65384 0.00016 0.00018 0.00065 0.00082 2.65466
R10 2.04284 0.00004 0.00011 0.00003 0.00014 2.04298
R11 2.65876 0.00022 0.00060 -0.00072 0.00030 2.65906
R12 2.87233 0.00005 0.00132 -0.00031 0.00101 2.87335
R13 2.05908 0.00012 -0.00047 0.00031 -0.00016 2.05892
R14 2.05148 0.00006 0.00015 -0.00003 0.00013 2.05161
R15 2.04789 0.00008 0.00004 0.00002 0.00006 2.04795
R16 2.04910 0.00006 0.00013 0.00002 0.00015 2.04925
R17 2.04585 0.00014 0.00009 0.00005 0.00015 2.04600
R18 2.63857 0.00009 -0.00008 -0.00017 -0.00025 2.63831
R19 2.05917 -0.00002 0.00011 0.00010 0.00021 2.05938
R20 1.79150 -0.00018 0.00029 0.00045 0.00073 1.79223
R21 1.78964 0.00026 0.00020 0.00020 0.00039 1.79003
A1 1.80850 -0.00016 0.00346 -0.00157 0.00269 1.81119
A2 2.02673 0.00010 -0.00139 0.00068 -0.00115 2.02558
A3 1.91342 0.00010 -0.00011 -0.00033 -0.00043 1.91298
A4 1.90515 -0.00005 0.00078 -0.00054 -0.00015 1.90500
A5 1.90371 0.00021 -0.00209 0.00177 -0.00043 1.90328
A6 1.90197 -0.00018 -0.00062 0.00006 -0.00039 1.90158
A7 1.78565 0.00036 0.00120 -0.00043 0.00169 1.78734
A8 1.90971 -0.00018 0.00206 0.00048 0.00236 1.91207
A9 1.99449 -0.00005 -0.00230 0.00008 -0.00258 1.99191
A10 1.92652 -0.00015 -0.00076 0.00019 -0.00081 1.92570
A11 1.95007 -0.00005 0.00041 -0.00062 -0.00055 1.94952
A12 1.89540 0.00007 -0.00046 0.00029 0.00001 1.89541
A13 1.79039 -0.00039 -0.00208 0.00021 -0.00060 1.78980
A14 1.97385 0.00037 -0.00089 0.00120 -0.00002 1.97383
A15 1.96013 -0.00000 0.00057 -0.00092 -0.00082 1.95931
A16 1.96470 0.00015 -0.00005 0.00118 0.00075 1.96545
A17 1.95120 0.00016 0.00104 -0.00076 -0.00016 1.95104
A18 1.82827 -0.00026 0.00140 -0.00089 0.00081 1.82908
A19 1.86344 0.00034 -0.00133 0.00013 0.00034 1.86377
A20 1.97777 -0.00014 -0.00128 -0.00036 -0.00247 1.97531
A21 1.89429 -0.00001 0.00295 -0.00049 0.00235 1.89664
A22 1.91829 -0.00042 0.00217 -0.00102 0.00062 1.91891
A23 1.90645 0.00017 -0.00250 0.00189 -0.00103 1.90542
A24 1.90234 0.00009 -0.00010 -0.00003 0.00022 1.90256
A25 1.93471 -0.00017 0.00494 -0.00304 0.00479 1.93950
A26 1.93037 -0.00003 -0.00005 -0.00006 -0.00012 1.93025
A27 1.92693 -0.00003 -0.00037 0.00003 -0.00034 1.92659
A28 1.92429 -0.00005 0.00049 -0.00019 0.00031 1.92460
A29 1.89303 0.00003 -0.00000 0.00012 0.00012 1.89315
A30 1.89879 0.00004 0.00003 0.00000 0.00003 1.89882
A31 1.88951 0.00005 -0.00010 0.00010 0.00000 1.88951
A32 1.91231 -0.00006 0.00155 -0.00091 0.00064 1.91295
A33 1.98143 -0.00005 -0.00096 0.00017 -0.00079 1.98064
A34 1.89492 -0.00003 0.00017 0.00003 0.00020 1.89512
A35 1.85209 0.00006 -0.00060 -0.00014 -0.00074 1.85135
A36 1.88366 0.00005 -0.00044 0.00028 -0.00016 1.88351
A37 1.93684 0.00004 0.00030 0.00056 0.00086 1.93770
A38 1.92177 0.00018 0.00019 0.00012 0.00031 1.92208
A39 1.91850 -0.00011 -0.00033 -0.00038 -0.00071 1.91779
D1 -0.65201 -0.00009 0.01758 -0.00568 0.01171 -0.64029
D2 1.39104 -0.00016 0.01816 -0.00547 0.01265 1.40369
D3 -2.76281 -0.00025 0.01754 -0.00468 0.01263 -2.75018
D4 -2.74051 0.00002 0.01498 -0.00428 0.01065 -2.72985
D5 -0.69747 -0.00004 0.01556 -0.00408 0.01159 -0.68587
D6 1.43187 -0.00013 0.01494 -0.00329 0.01157 1.44345
D7 1.37820 0.00011 0.01696 -0.00460 0.01242 1.39062
D8 -2.86194 0.00004 0.01754 -0.00439 0.01336 -2.84859
D9 -0.73260 -0.00004 0.01692 -0.00360 0.01334 -0.71926
D10 0.55335 0.00002 -0.04516 0.01830 -0.02647 0.52688
D11 2.72309 0.00001 -0.04435 0.01790 -0.02634 2.69676
D12 -1.48369 -0.00011 -0.04586 0.01869 -0.02715 -1.51084
D13 -1.11563 -0.00008 0.00141 -0.00097 0.00067 -1.11496
D14 3.07223 -0.00007 0.00168 -0.00110 0.00081 3.07303
D15 0.98518 -0.00008 0.00173 -0.00113 0.00083 0.98601
D16 3.13223 0.00009 -0.00269 0.00100 -0.00194 3.13029
D17 1.03690 0.00011 -0.00242 0.00087 -0.00180 1.03510
D18 -1.05014 0.00010 -0.00237 0.00084 -0.00178 -1.05192
D19 1.05475 -0.00003 -0.00027 -0.00086 -0.00111 1.05364
D20 -1.04058 -0.00001 0.00000 -0.00099 -0.00096 -1.04155
D21 -3.12762 -0.00002 0.00005 -0.00102 -0.00094 -3.12857
D22 0.50989 -0.00004 0.01342 -0.00773 0.00588 0.51577
D23 -1.61088 -0.00016 0.01527 -0.00992 0.00537 -1.60551
D24 2.60750 -0.00008 0.01366 -0.00896 0.00492 2.61242
D25 -1.52106 0.00004 0.01080 -0.00814 0.00264 -1.51842
D26 2.64135 -0.00008 0.01265 -0.01033 0.00213 2.64348
D27 0.57655 0.00000 0.01104 -0.00937 0.00168 0.57822
D28 2.65109 0.00010 0.01163 -0.00822 0.00356 2.65465
D29 0.53032 -0.00003 0.01348 -0.01041 0.00305 0.53336
D30 -1.53449 0.00005 0.01187 -0.00945 0.00260 -1.53189
D31 -0.20511 0.00017 -0.03916 0.01820 -0.02097 -0.22608
D32 1.90922 -0.00021 -0.03814 0.01680 -0.02148 1.88774
D33 -2.25823 -0.00020 -0.03702 0.01617 -0.02116 -2.27939
D34 1.92190 0.00045 -0.04155 0.02040 -0.02098 1.90092
D35 -2.24695 0.00007 -0.04053 0.01899 -0.02149 -2.26844
D36 -0.13122 0.00008 -0.03942 0.01837 -0.02117 -0.15239
D37 -2.30889 0.00033 -0.03909 0.01954 -0.01956 -2.32845
D38 -0.19456 -0.00006 -0.03807 0.01813 -0.02007 -0.21463
D39 1.92117 -0.00004 -0.03695 0.01751 -0.01975 1.90142
D40 0.99578 -0.00005 0.01619 -0.00481 0.01196 1.00774
D41 -1.02358 0.00010 0.01949 -0.00668 0.01223 -1.01135
D42 3.13581 -0.00001 0.01733 -0.00584 0.01148 -3.13589
D43 -0.21928 -0.00013 0.05382 -0.02311 0.03017 -0.18911
D44 -2.37103 0.00008 0.05493 -0.02214 0.03260 -2.33843
D45 1.82581 0.00013 0.05527 -0.02264 0.03259 1.85841
D46 -1.00705 -0.00004 0.00380 -0.00386 -0.00055 -1.00761
D47 -3.07404 -0.00003 0.00411 -0.00316 0.00045 -3.07358
D48 1.04626 -0.00003 0.00426 -0.00402 -0.00026 1.04600
D49 1.07610 0.00000 0.00278 -0.00464 -0.00132 1.07478
D50 -0.99089 0.00001 0.00309 -0.00395 -0.00031 -0.99120
D51 3.12941 0.00001 0.00323 -0.00481 -0.00102 3.12838
D52 -3.11825 0.00001 0.00096 -0.00297 -0.00207 -3.12031
D53 1.09796 0.00001 0.00127 -0.00227 -0.00106 1.09689
D54 -1.06493 0.00001 0.00142 -0.00313 -0.00178 -1.06671
D55 -0.89106 -0.00018 -0.01845 -0.02292 -0.04136 -0.93243
D56 -2.99243 -0.00011 -0.01940 -0.02179 -0.04119 -3.03362
D57 1.24885 -0.00022 -0.01869 -0.02233 -0.04102 1.20783
Item Value Threshold Converged?
Maximum Force 0.000451 0.000450 NO
RMS Force 0.000146 0.000300 YES
Maximum Displacement 0.061646 0.001800 NO
RMS Displacement 0.015770 0.001200 NO
Predicted change in Energy=-1.626723D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.174447 -5.059530 1.947116
2 6 0 7.478367 -4.758237 3.412548
3 6 0 6.838599 -5.946530 4.131842
4 6 0 6.948803 -7.074220 3.080759
5 8 0 7.291633 -6.461211 1.861474
6 6 0 8.098510 -4.420624 0.930893
7 1 0 8.552808 -4.757089 3.568000
8 1 0 7.077655 -3.815064 3.762935
9 6 0 7.983860 -8.128398 3.440371
10 1 0 8.018341 -3.338595 0.968985
11 1 0 7.843530 -4.748761 -0.069996
12 1 0 9.126879 -4.701950 1.129062
13 1 0 6.144898 -4.773230 1.719875
14 8 0 5.512340 -5.703099 4.525802
15 1 0 8.951824 -7.659542 3.564673
16 8 0 8.150297 -9.103480 2.455128
17 1 0 7.704627 -8.578589 4.392723
18 1 0 5.975283 -7.552821 2.979348
19 1 0 7.311791 -9.484953 2.234539
20 1 0 7.356550 -6.198685 5.046672
21 1 0 4.983959 -5.477393 3.771252
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526643 0.000000
3 C 2.381720 1.529290 0.000000
4 C 2.322722 2.398812 1.545511 0.000000
5 O 1.409175 2.311021 2.371646 1.407114 0.000000
6 C 1.514860 2.580149 3.763222 3.603515 2.383490
7 H 2.149096 1.085628 2.161296 2.859953 2.721547
8 H 2.203466 1.083013 2.176324 3.332276 3.265491
9 C 3.507550 3.407973 2.559355 1.520511 2.398250
10 H 2.151863 2.877143 4.265769 4.422488 3.327968
11 H 2.147787 3.501649 4.483300 4.016909 2.639631
12 H 2.146874 2.816925 3.975160 3.765741 2.645667
13 H 1.092509 2.154880 2.770458 2.791563 2.045563
14 O 3.134710 2.448951 1.404787 2.455921 3.292303
15 H 3.540569 3.257574 2.778815 2.142165 2.663291
16 O 4.190930 4.499920 3.807657 2.439856 2.841006
17 H 4.318085 3.950573 2.783127 2.134396 3.325819
18 H 2.952964 3.202596 2.157249 1.089533 2.043044
19 H 4.436873 4.874146 4.042784 2.580597 3.046736
20 H 3.307278 2.181764 1.081097 2.190350 3.196658
21 H 2.881027 2.620673 1.946742 2.624356 3.152856
6 7 8 9 10
6 C 0.000000
7 H 2.697022 0.000000
8 H 3.070718 1.761104 0.000000
9 C 4.478639 3.421361 4.419287 0.000000
10 H 1.085663 3.008763 2.986314 5.389911 0.000000
11 H 1.083728 3.706502 4.018671 4.874865 1.760286
12 H 1.084416 2.506196 3.452995 4.288262 1.764430
13 H 2.136216 3.035433 2.441764 4.195120 2.476247
14 O 4.610465 3.325171 2.568433 3.628863 4.951956
15 H 4.260931 2.929754 4.281569 1.082696 5.126360
16 O 4.924948 4.504621 5.552321 1.396135 5.954824
17 H 5.424765 4.000430 4.845709 1.089778 6.267211
18 H 4.302896 3.847890 3.974928 2.139675 5.096601
19 H 5.288274 5.066649 5.876942 1.935446 6.314947
20 H 4.544408 2.386567 2.721656 2.587955 5.024502
21 H 4.345667 3.646481 2.673381 4.017052 4.651304
11 12 13 14 15
11 H 0.000000
12 H 1.756962 0.000000
13 H 2.467709 3.040781 0.000000
14 O 5.240856 5.060142 3.022915 0.000000
15 H 4.786625 3.835388 4.428647 4.072037 0.000000
16 O 5.043207 4.699535 4.828383 4.775888 1.989596
17 H 5.882409 5.263327 4.904858 3.618325 1.756648
18 H 4.544403 4.635038 3.056332 2.455058 3.035422
19 H 5.293878 5.233903 4.881275 4.773922 2.791252
20 H 5.340386 4.552137 3.816753 1.979399 2.622084
21 H 4.843886 4.974561 2.460035 0.948407 4.533034
16 17 18 19 20
16 O 0.000000
17 H 2.056309 0.000000
18 H 2.722138 2.457735 0.000000
19 H 0.947245 2.373515 2.464575 0.000000
20 H 3.972905 2.492539 2.831150 4.325466 0.000000
21 H 4.990630 4.172012 2.432537 4.882706 2.788574
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.402721 0.553571 -0.308594
2 6 0 -1.363458 -0.526341 0.769778
3 6 0 -0.128148 -1.337909 0.377231
4 6 0 0.765633 -0.279061 -0.307312
5 8 0 -0.043935 0.848554 -0.537640
6 6 0 -2.133979 1.829738 0.053983
7 1 0 -1.218263 -0.064426 1.741447
8 1 0 -2.252121 -1.144040 0.810288
9 6 0 1.975263 0.112486 0.526620
10 1 0 -3.187535 1.630871 0.224677
11 1 0 -2.046796 2.555196 -0.746377
12 1 0 -1.710102 2.263156 0.953113
13 1 0 -1.837517 0.142995 -1.222900
14 8 0 -0.425661 -2.420776 -0.466755
15 1 0 1.647655 0.488357 1.487674
16 8 0 2.740029 1.130380 -0.046281
17 1 0 2.578533 -0.777823 0.702775
18 1 0 1.106818 -0.675818 -1.262959
19 1 0 2.976693 0.895404 -0.932875
20 1 0 0.359692 -1.781471 1.233989
21 1 0 -0.856062 -2.112569 -1.253673
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9610215 1.3884720 0.9249641
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.1406237663 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.11D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999994 0.001690 -0.000218 0.003087 Ang= 0.40 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749306648 A.U. after 10 cycles
NFock= 10 Conv=0.59D-08 -V/T= 2.0012
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 -0.000573396 -0.000115567 0.000395271
2 6 -0.000579921 -0.000278042 -0.000034251
3 6 -0.000249423 0.000160966 -0.000228191
4 6 -0.000667082 0.000534343 0.000022847
5 8 0.001165020 -0.000274846 -0.000249647
6 6 0.000038456 0.000073746 -0.000145692
7 1 0.000298883 -0.000170272 -0.000068555
8 1 0.000281167 0.000141200 0.000071991
9 6 0.000069817 0.000009267 -0.000038757
10 1 -0.000034823 0.000039387 -0.000006057
11 1 -0.000026924 0.000000871 -0.000058165
12 1 -0.000014657 -0.000039827 0.000047613
13 1 0.000172022 0.000128567 -0.000133730
14 8 -0.000021532 -0.000078793 -0.000209744
15 1 0.000023596 0.000098579 0.000018471
16 8 0.000058614 -0.000007756 -0.000226301
17 1 -0.000058912 -0.000014181 -0.000099275
18 1 0.000031352 -0.000115922 0.000204158
19 1 -0.000046333 -0.000103920 0.000139708
20 1 -0.000179850 0.000151061 0.000105585
21 1 0.000313925 -0.000138862 0.000492720
-------------------------------------------------------------------
Cartesian Forces: Max 0.001165020 RMS 0.000260077
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000599948 RMS 0.000136795
Search for a local minimum.
Step number 20 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 15 16 17 19
20
DE= 5.38D-06 DEPred=-1.63D-05 R=-3.31D-01
Trust test=-3.31D-01 RLast= 1.27D-01 DXMaxT set to 5.05D-01
ITU= -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00024 0.00175 0.00272 0.00319 0.00398
Eigenvalues --- 0.00906 0.03060 0.03656 0.04274 0.04389
Eigenvalues --- 0.05006 0.05429 0.05582 0.05635 0.05745
Eigenvalues --- 0.05899 0.06079 0.06534 0.07157 0.07601
Eigenvalues --- 0.07804 0.08453 0.08889 0.11876 0.13144
Eigenvalues --- 0.14187 0.15610 0.15943 0.15997 0.16098
Eigenvalues --- 0.16424 0.16523 0.17456 0.19307 0.22233
Eigenvalues --- 0.23767 0.25877 0.26753 0.28392 0.29332
Eigenvalues --- 0.30270 0.33369 0.33466 0.33677 0.33748
Eigenvalues --- 0.33891 0.33932 0.33959 0.34237 0.34409
Eigenvalues --- 0.34999 0.35712 0.38997 0.42128 0.44024
Eigenvalues --- 0.49021 0.76402
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11
RFO step: Lambda=-1.25615552D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.38025 0.61975 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.07278342 RMS(Int)= 0.00277197
Iteration 2 RMS(Cart)= 0.00543975 RMS(Int)= 0.00074351
Iteration 3 RMS(Cart)= 0.00001890 RMS(Int)= 0.00074346
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074346
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88494 -0.00002 0.00007 0.00038 0.00123 2.88617
R2 2.66296 0.00007 -0.00058 -0.00626 -0.00687 2.65608
R3 2.86267 0.00012 -0.00011 -0.00182 -0.00193 2.86074
R4 2.06454 -0.00010 0.00045 0.00209 0.00254 2.06709
R5 2.88994 -0.00012 -0.00042 0.00501 0.00508 2.89502
R6 2.05154 0.00029 -0.00012 -0.00110 -0.00122 2.05032
R7 2.04660 0.00004 0.00002 0.00020 0.00022 2.04682
R8 2.92059 -0.00002 0.00103 0.00751 0.00801 2.92860
R9 2.65466 -0.00023 -0.00051 0.00254 0.00203 2.65670
R10 2.04298 -0.00003 -0.00009 0.00025 0.00016 2.04314
R11 2.65906 0.00016 -0.00019 -0.00503 -0.00598 2.65307
R12 2.87335 -0.00000 -0.00063 -0.00202 -0.00265 2.87070
R13 2.05892 0.00000 0.00010 0.00175 0.00185 2.06077
R14 2.05161 0.00004 -0.00008 -0.00028 -0.00036 2.05125
R15 2.04795 0.00006 -0.00003 -0.00013 -0.00017 2.04778
R16 2.04925 0.00001 -0.00009 0.00004 -0.00005 2.04920
R17 2.04600 0.00007 -0.00009 0.00015 0.00006 2.04605
R18 2.63831 0.00014 0.00016 -0.00080 -0.00064 2.63767
R19 2.05938 -0.00007 -0.00013 0.00023 0.00010 2.05948
R20 1.79223 -0.00060 -0.00045 0.00251 0.00205 1.79428
R21 1.79003 0.00005 -0.00024 0.00042 0.00018 1.79021
A1 1.81119 -0.00004 -0.00167 -0.00847 -0.01156 1.79963
A2 2.02558 0.00006 0.00072 0.00464 0.00626 2.03184
A3 1.91298 0.00011 0.00027 -0.00310 -0.00295 1.91003
A4 1.90500 -0.00012 0.00009 -0.00208 -0.00132 1.90369
A5 1.90328 0.00018 0.00027 0.00673 0.00721 1.91048
A6 1.90158 -0.00017 0.00024 0.00224 0.00219 1.90377
A7 1.78734 0.00022 -0.00104 -0.00305 -0.00574 1.78160
A8 1.91207 -0.00018 -0.00146 0.00150 0.00038 1.91244
A9 1.99191 0.00004 0.00160 0.00111 0.00329 1.99519
A10 1.92570 -0.00005 0.00050 0.00411 0.00502 1.93072
A11 1.94952 -0.00004 0.00034 -0.00576 -0.00484 1.94468
A12 1.89541 0.00001 -0.00001 0.00210 0.00180 1.89721
A13 1.78980 -0.00025 0.00037 0.00311 0.00121 1.79100
A14 1.97383 0.00028 0.00001 0.00294 0.00358 1.97741
A15 1.95931 -0.00000 0.00051 -0.00227 -0.00097 1.95834
A16 1.96545 0.00012 -0.00046 0.00328 0.00353 1.96898
A17 1.95104 0.00012 0.00010 -0.00443 -0.00359 1.94745
A18 1.82908 -0.00025 -0.00050 -0.00265 -0.00365 1.82543
A19 1.86377 0.00028 -0.00021 0.00206 -0.00089 1.86289
A20 1.97531 0.00002 0.00153 0.00031 0.00332 1.97863
A21 1.89664 -0.00005 -0.00146 -0.00589 -0.00718 1.88946
A22 1.91891 -0.00044 -0.00038 -0.00424 -0.00365 1.91526
A23 1.90542 0.00019 0.00064 0.00735 0.00869 1.91410
A24 1.90256 0.00001 -0.00013 0.00076 0.00002 1.90257
A25 1.93950 -0.00028 -0.00297 -0.01715 -0.02509 1.91441
A26 1.93025 -0.00001 0.00007 0.00036 0.00043 1.93068
A27 1.92659 0.00002 0.00021 -0.00018 0.00003 1.92662
A28 1.92460 -0.00008 -0.00019 -0.00054 -0.00073 1.92387
A29 1.89315 -0.00001 -0.00008 0.00061 0.00053 1.89369
A30 1.89882 0.00005 -0.00002 -0.00042 -0.00044 1.89838
A31 1.88951 0.00004 -0.00000 0.00019 0.00019 1.88970
A32 1.91295 -0.00013 -0.00040 -0.00456 -0.00496 1.90799
A33 1.98064 0.00007 0.00049 0.00083 0.00132 1.98196
A34 1.89512 0.00001 -0.00013 -0.00034 -0.00047 1.89465
A35 1.85135 0.00006 0.00046 0.00085 0.00131 1.85266
A36 1.88351 0.00005 0.00010 0.00094 0.00104 1.88454
A37 1.93770 -0.00007 -0.00053 0.00220 0.00167 1.93937
A38 1.92208 0.00005 -0.00019 -0.00027 -0.00046 1.92161
A39 1.91779 -0.00009 0.00044 -0.00050 -0.00006 1.91773
D1 -0.64029 -0.00017 -0.00726 -0.03372 -0.04062 -0.68091
D2 1.40369 -0.00019 -0.00784 -0.02993 -0.03765 1.36604
D3 -2.75018 -0.00028 -0.00783 -0.02531 -0.03271 -2.78288
D4 -2.72985 -0.00002 -0.00660 -0.02778 -0.03433 -2.76418
D5 -0.68587 -0.00004 -0.00718 -0.02399 -0.03136 -0.71724
D6 1.44345 -0.00014 -0.00717 -0.01937 -0.02642 1.41703
D7 1.39062 0.00007 -0.00770 -0.03175 -0.03959 1.35103
D8 -2.84859 0.00005 -0.00828 -0.02796 -0.03662 -2.88520
D9 -0.71926 -0.00004 -0.00827 -0.02334 -0.03168 -0.75094
D10 0.52688 0.00010 0.01640 0.11022 0.12564 0.65253
D11 2.69676 0.00008 0.01632 0.10964 0.12561 2.82237
D12 -1.51084 -0.00009 0.01683 0.11509 0.13174 -1.37910
D13 -1.11496 -0.00005 -0.00041 -0.00366 -0.00443 -1.11939
D14 3.07303 -0.00005 -0.00050 -0.00453 -0.00539 3.06764
D15 0.98601 -0.00005 -0.00051 -0.00430 -0.00517 0.98084
D16 3.13029 0.00005 0.00120 0.00576 0.00738 3.13767
D17 1.03510 0.00005 0.00112 0.00489 0.00642 1.04152
D18 -1.05192 0.00005 0.00110 0.00511 0.00664 -1.04528
D19 1.05364 -0.00000 0.00069 -0.00249 -0.00186 1.05178
D20 -1.04155 0.00000 0.00060 -0.00336 -0.00282 -1.04437
D21 -3.12857 -0.00000 0.00059 -0.00313 -0.00260 -3.13117
D22 0.51577 -0.00002 -0.00365 -0.04698 -0.05087 0.46491
D23 -1.60551 -0.00016 -0.00333 -0.05446 -0.05780 -1.66331
D24 2.61242 -0.00003 -0.00305 -0.05148 -0.05488 2.55754
D25 -1.51842 0.00009 -0.00164 -0.04887 -0.05044 -1.56886
D26 2.64348 -0.00004 -0.00132 -0.05636 -0.05737 2.58611
D27 0.57822 0.00008 -0.00104 -0.05338 -0.05445 0.52378
D28 2.65465 0.00013 -0.00220 -0.05049 -0.05290 2.60174
D29 0.53336 0.00000 -0.00189 -0.05797 -0.05983 0.47353
D30 -1.53189 0.00013 -0.00161 -0.05500 -0.05692 -1.58881
D31 -0.22608 0.00015 0.01300 0.10967 0.12259 -0.10349
D32 1.88774 -0.00020 0.01331 0.10596 0.11946 2.00721
D33 -2.27939 -0.00020 0.01311 0.10297 0.11658 -2.16281
D34 1.90092 0.00039 0.01300 0.11687 0.12953 2.03045
D35 -2.26844 0.00004 0.01332 0.11317 0.12639 -2.14204
D36 -0.15239 0.00004 0.01312 0.11018 0.12352 -0.02887
D37 -2.32845 0.00024 0.01212 0.11268 0.12479 -2.20366
D38 -0.21463 -0.00011 0.01244 0.10898 0.12166 -0.09297
D39 1.90142 -0.00011 0.01224 0.10599 0.11878 2.02020
D40 1.00774 -0.00002 -0.00741 -0.02224 -0.03064 0.97711
D41 -1.01135 0.00003 -0.00758 -0.03038 -0.03698 -1.04833
D42 -3.13589 -0.00002 -0.00712 -0.02510 -0.03221 3.11508
D43 -0.18911 -0.00017 -0.01870 -0.13955 -0.15723 -0.34634
D44 -2.33843 -0.00011 -0.02020 -0.13869 -0.15855 -2.49697
D45 1.85841 0.00003 -0.02020 -0.14156 -0.16168 1.69672
D46 -1.00761 -0.00003 0.00034 -0.02094 -0.01973 -1.02734
D47 -3.07358 -0.00006 -0.00028 -0.01941 -0.01883 -3.09241
D48 1.04600 -0.00003 0.00016 -0.02258 -0.02156 1.02444
D49 1.07478 0.00004 0.00082 -0.02107 -0.02122 1.05356
D50 -0.99120 0.00000 0.00019 -0.01954 -0.02032 -1.01151
D51 3.12838 0.00003 0.00063 -0.02272 -0.02305 3.10534
D52 -3.12031 0.00001 0.00128 -0.01418 -0.01280 -3.13311
D53 1.09689 -0.00002 0.00066 -0.01265 -0.01189 1.08500
D54 -1.06671 0.00001 0.00110 -0.01582 -0.01462 -1.08133
D55 -0.93243 -0.00012 0.02563 -0.07808 -0.05245 -0.98488
D56 -3.03362 -0.00004 0.02553 -0.07349 -0.04796 -3.08158
D57 1.20783 -0.00011 0.02542 -0.07624 -0.05082 1.15701
Item Value Threshold Converged?
Maximum Force 0.000600 0.000450 NO
RMS Force 0.000137 0.000300 YES
Maximum Displacement 0.306890 0.001800 NO
RMS Displacement 0.072091 0.001200 NO
Predicted change in Energy=-7.940151D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.209740 -5.071303 1.937383
2 6 0 7.475108 -4.730614 3.402353
3 6 0 6.880184 -5.942675 4.126187
4 6 0 6.995482 -7.062925 3.061540
5 8 0 7.454032 -6.454356 1.882370
6 6 0 8.081697 -4.373898 0.915117
7 1 0 8.544805 -4.670413 3.573562
8 1 0 7.017557 -3.807105 3.735442
9 6 0 7.942152 -8.180950 3.463440
10 1 0 7.909848 -3.302273 0.933527
11 1 0 7.862417 -4.740241 -0.080867
12 1 0 9.128835 -4.562985 1.124026
13 1 0 6.159057 -4.877177 1.703078
14 8 0 5.558990 -5.737489 4.560691
15 1 0 8.928681 -7.769939 3.637007
16 8 0 8.097042 -9.160773 2.481501
17 1 0 7.589189 -8.614796 4.398816
18 1 0 6.001890 -7.480940 2.896463
19 1 0 7.252044 -9.520922 2.249719
20 1 0 7.427132 -6.190670 5.025242
21 1 0 5.009117 -5.489556 3.827404
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527294 0.000000
3 C 2.378814 1.531979 0.000000
4 C 2.296997 2.405384 1.549750 0.000000
5 O 1.405539 2.298278 2.371883 1.403947 0.000000
6 C 1.513839 2.584867 3.770366 3.608027 2.378623
7 H 2.149464 1.084983 2.166796 2.895976 2.689306
8 H 2.206388 1.083129 2.175365 3.324905 3.260725
9 C 3.540506 3.482339 2.564544 1.519107 2.391479
10 H 2.151127 2.885179 4.269075 4.416674 3.323207
11 H 2.146839 3.504700 4.484409 4.002644 2.638042
12 H 2.145429 2.820229 3.996616 3.815083 2.637676
13 H 1.093854 2.154300 2.743495 2.706016 2.048560
14 O 3.170256 2.455005 1.405863 2.463279 3.358345
15 H 3.622999 3.377194 2.788285 2.137355 2.642745
16 O 4.219850 4.567393 3.813383 2.439435 2.845542
17 H 4.331163 4.011586 2.777993 2.132861 3.319377
18 H 2.860959 3.160790 2.156359 1.090510 2.047187
19 H 4.460768 4.932077 4.057495 2.601275 3.095088
20 H 3.291674 2.183537 1.081182 2.191637 3.154029
21 H 2.930845 2.614913 1.948199 2.647203 3.269801
6 7 8 9 10
6 C 0.000000
7 H 2.714723 0.000000
8 H 3.067226 1.761815 0.000000
9 C 4.583347 3.563591 4.478770 0.000000
10 H 1.085473 3.040520 2.983582 5.495725 0.000000
11 H 1.083640 3.718249 4.018550 4.940338 1.760397
12 H 1.084387 2.520488 3.442143 4.468864 1.763977
13 H 2.137923 3.038627 2.452056 4.146471 2.477458
14 O 4.638279 3.320868 2.556332 3.585237 4.961162
15 H 4.433866 3.123851 4.400698 1.082726 5.320420
16 O 5.036662 4.642889 5.603518 1.395797 6.062449
17 H 5.510348 4.141545 4.886790 1.089831 6.350901
18 H 4.231434 3.850187 3.902887 2.139181 4.995466
19 H 5.381575 5.191457 5.908474 1.935173 6.390358
20 H 4.541172 2.380703 2.740934 2.581799 5.031697
21 H 4.377996 3.638202 2.621627 3.997344 4.644671
11 12 13 14 15
11 H 0.000000
12 H 1.756986 0.000000
13 H 2.470353 3.041973 0.000000
14 O 5.276773 5.092536 3.044038 0.000000
15 H 4.913102 4.079178 4.447355 4.042136 0.000000
16 O 5.114868 4.903772 4.765597 4.741688 1.990285
17 H 5.929113 5.432488 4.825150 3.525168 1.757377
18 H 4.453928 4.629663 2.868527 2.450599 3.032826
19 H 5.353419 5.419471 4.801854 4.745671 2.793138
20 H 5.325933 4.556823 3.790785 1.977659 2.583784
21 H 4.896669 5.013867 2.492014 0.949495 4.538654
16 17 18 19 20
16 O 0.000000
17 H 2.057207 0.000000
18 H 2.717295 2.462156 0.000000
19 H 0.947339 2.356555 2.478445 0.000000
20 H 3.967481 2.508996 2.868417 4.338752 0.000000
21 H 4.982425 4.092726 2.412024 4.875625 2.788041
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.416446 0.526677 -0.311819
2 6 0 -1.389200 -0.593851 0.725631
3 6 0 -0.092229 -1.327894 0.370656
4 6 0 0.758132 -0.212842 -0.289094
5 8 0 -0.068715 0.916817 -0.395210
6 6 0 -2.261672 1.736427 0.025534
7 1 0 -1.326242 -0.166354 1.720856
8 1 0 -2.243413 -1.258657 0.686608
9 6 0 2.007792 0.138417 0.499990
10 1 0 -3.310171 1.463591 0.092338
11 1 0 -2.152481 2.497928 -0.737662
12 1 0 -1.949927 2.158859 0.974356
13 1 0 -1.739200 0.122560 -1.275684
14 8 0 -0.292384 -2.433126 -0.474833
15 1 0 1.724603 0.465082 1.492658
16 8 0 2.744007 1.184889 -0.057803
17 1 0 2.617075 -0.759370 0.602385
18 1 0 1.049530 -0.549270 -1.284643
19 1 0 2.975286 0.975078 -0.952197
20 1 0 0.397315 -1.737651 1.243238
21 1 0 -0.743910 -2.162044 -1.264882
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9870091 1.3628326 0.9078884
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 505.2637695243 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.08D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999815 -0.006657 0.003236 -0.017743 Ang= -2.20 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749351401 A.U. after 11 cycles
NFock= 11 Conv=0.81D-08 -V/T= 2.0012
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 0.001049193 0.001456928 0.000230552
2 6 -0.002649826 -0.000231134 0.000042635
3 6 0.000008577 0.000499808 0.000113769
4 6 -0.000438605 -0.000443430 0.001222754
5 8 -0.000988250 -0.000903177 -0.000491311
6 6 0.000322468 0.000500053 0.000011431
7 1 0.000438056 -0.000284651 -0.000244305
8 1 0.000498180 0.000432979 0.000054567
9 6 0.000092831 0.000292183 0.000656394
10 1 0.000004201 0.000110636 -0.000043975
11 1 -0.000079602 -0.000024061 -0.000108392
12 1 0.000020776 -0.000009523 0.000015377
13 1 0.000496438 -0.000445854 -0.000300071
14 8 0.000192712 -0.000440472 -0.001607802
15 1 -0.000056969 -0.000119740 -0.000051584
16 8 -0.000015083 -0.000352582 -0.000342400
17 1 0.000101146 -0.000016666 -0.000197868
18 1 -0.000147445 0.000133941 -0.000499571
19 1 0.000021209 0.000042880 0.000143767
20 1 0.000012045 0.000348682 0.000040408
21 1 0.001117950 -0.000546800 0.001355626
-------------------------------------------------------------------
Cartesian Forces: Max 0.002649826 RMS 0.000613385
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001837148 RMS 0.000347552
Search for a local minimum.
Step number 21 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 18 19 20 21
DE= -4.48D-05 DEPred=-7.94D-05 R= 5.64D-01
TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 8.4853D-01 1.6819D+00
Trust test= 5.64D-01 RLast= 5.61D-01 DXMaxT set to 8.49D-01
ITU= 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1
ITU= 0
Eigenvalues --- 0.00054 0.00188 0.00277 0.00319 0.00396
Eigenvalues --- 0.00799 0.02942 0.03587 0.04242 0.04390
Eigenvalues --- 0.04872 0.05284 0.05582 0.05628 0.05651
Eigenvalues --- 0.05883 0.06085 0.06403 0.07033 0.07583
Eigenvalues --- 0.07681 0.08449 0.08824 0.11879 0.13085
Eigenvalues --- 0.14133 0.15481 0.15953 0.16016 0.16046
Eigenvalues --- 0.16432 0.16533 0.17466 0.18874 0.21861
Eigenvalues --- 0.22557 0.25867 0.26739 0.27985 0.29180
Eigenvalues --- 0.30205 0.33289 0.33470 0.33648 0.33690
Eigenvalues --- 0.33878 0.33922 0.33942 0.34036 0.34361
Eigenvalues --- 0.34820 0.35012 0.39260 0.42278 0.42858
Eigenvalues --- 0.48649 0.75832
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12
RFO step: Lambda=-7.82604452D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.22616 -0.62253 0.04333 -0.34340 -1.43779
RFO-DIIS coefs: 2.13424 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.05942216 RMS(Int)= 0.00214761
Iteration 2 RMS(Cart)= 0.00409579 RMS(Int)= 0.00078497
Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00078496
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078496
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88617 -0.00017 -0.00066 -0.00015 -0.00170 2.88447
R2 2.65608 0.00103 0.00608 0.00055 0.00659 2.66267
R3 2.86074 0.00050 0.00187 0.00012 0.00200 2.86274
R4 2.06709 -0.00049 -0.00244 -0.00017 -0.00260 2.06448
R5 2.89502 -0.00005 -0.00311 -0.00053 -0.00409 2.89093
R6 2.05032 0.00038 0.00150 0.00015 0.00166 2.05198
R7 2.04682 0.00018 -0.00014 0.00004 -0.00010 2.04672
R8 2.92860 -0.00014 -0.00758 0.00011 -0.00684 2.92177
R9 2.65670 -0.00145 -0.00136 -0.00067 -0.00203 2.65467
R10 2.04314 -0.00004 0.00018 -0.00026 -0.00007 2.04307
R11 2.65307 0.00068 0.00415 0.00036 0.00532 2.65840
R12 2.87070 0.00026 0.00310 -0.00029 0.00282 2.87351
R13 2.06077 0.00016 -0.00132 -0.00029 -0.00162 2.05915
R14 2.05125 0.00011 0.00043 -0.00002 0.00041 2.05166
R15 2.04778 0.00012 0.00022 0.00001 0.00023 2.04801
R16 2.04920 0.00002 0.00024 -0.00014 0.00009 2.04929
R17 2.04605 -0.00011 0.00025 -0.00032 -0.00008 2.04598
R18 2.63767 0.00036 0.00065 0.00015 0.00080 2.63848
R19 2.05948 -0.00020 -0.00011 -0.00008 -0.00018 2.05930
R20 1.79428 -0.00184 -0.00112 -0.00096 -0.00208 1.79220
R21 1.79021 -0.00007 0.00029 -0.00035 -0.00006 1.79015
A1 1.79963 -0.00030 0.00832 0.00067 0.01040 1.81003
A2 2.03184 -0.00008 -0.00496 -0.00025 -0.00607 2.02577
A3 1.91003 0.00015 0.00280 0.00064 0.00351 1.91354
A4 1.90369 0.00062 0.00172 0.00031 0.00136 1.90504
A5 1.91048 -0.00035 -0.00606 -0.00028 -0.00656 1.90393
A6 1.90377 -0.00007 -0.00173 -0.00100 -0.00244 1.90133
A7 1.78160 0.00059 0.00594 -0.00068 0.00699 1.78859
A8 1.91244 -0.00039 -0.00072 -0.00086 -0.00193 1.91051
A9 1.99519 -0.00011 -0.00236 0.00086 -0.00209 1.99311
A10 1.93072 -0.00042 -0.00675 0.00083 -0.00636 1.92436
A11 1.94468 0.00025 0.00560 0.00069 0.00570 1.95038
A12 1.89721 0.00006 -0.00178 -0.00078 -0.00227 1.89494
A13 1.79100 0.00021 -0.00366 0.00081 -0.00038 1.79062
A14 1.97741 0.00034 -0.00100 0.00135 -0.00027 1.97715
A15 1.95834 -0.00012 -0.00028 -0.00052 -0.00169 1.95665
A16 1.96898 -0.00057 -0.00190 -0.00044 -0.00310 1.96588
A17 1.94745 0.00019 0.00329 0.00014 0.00262 1.95007
A18 1.82543 -0.00006 0.00344 -0.00130 0.00269 1.82811
A19 1.86289 -0.00016 -0.00082 -0.00042 0.00164 1.86453
A20 1.97863 0.00008 -0.00428 0.00207 -0.00371 1.97491
A21 1.88946 0.00006 0.00769 -0.00106 0.00639 1.89585
A22 1.91526 -0.00008 0.00260 0.00137 0.00297 1.91822
A23 1.91410 0.00008 -0.00641 -0.00099 -0.00818 1.90592
A24 1.90257 0.00003 0.00101 -0.00106 0.00061 1.90319
A25 1.91441 0.00021 0.01717 -0.00014 0.02233 1.93674
A26 1.93068 0.00008 -0.00054 0.00023 -0.00031 1.93037
A27 1.92662 -0.00005 -0.00072 0.00037 -0.00035 1.92627
A28 1.92387 -0.00001 0.00111 -0.00047 0.00064 1.92450
A29 1.89369 -0.00003 -0.00020 -0.00020 -0.00040 1.89328
A30 1.89838 -0.00002 0.00036 0.00006 0.00042 1.89880
A31 1.88970 0.00004 -0.00001 0.00001 0.00000 1.88970
A32 1.90799 0.00007 0.00385 -0.00072 0.00313 1.91111
A33 1.98196 -0.00005 -0.00192 0.00074 -0.00118 1.98078
A34 1.89465 0.00011 0.00022 0.00084 0.00107 1.89572
A35 1.85266 0.00001 -0.00062 -0.00040 -0.00101 1.85164
A36 1.88454 -0.00003 -0.00071 0.00001 -0.00070 1.88384
A37 1.93937 -0.00012 -0.00071 -0.00055 -0.00125 1.93812
A38 1.92161 -0.00015 0.00048 -0.00012 0.00036 1.92197
A39 1.91773 -0.00020 -0.00057 -0.00038 -0.00096 1.91677
D1 -0.68091 0.00073 0.03947 0.00001 0.03911 -0.64180
D2 1.36604 0.00039 0.03444 0.00024 0.03458 1.40062
D3 -2.78288 0.00010 0.02996 -0.00083 0.02871 -2.75418
D4 -2.76418 0.00021 0.03426 -0.00070 0.03349 -2.73070
D5 -0.71724 -0.00013 0.02923 -0.00047 0.02896 -0.68828
D6 1.41703 -0.00042 0.02475 -0.00155 0.02308 1.44011
D7 1.35103 0.00024 0.03806 0.00030 0.03848 1.38951
D8 -2.88520 -0.00010 0.03303 0.00054 0.03394 -2.85126
D9 -0.75094 -0.00039 0.02855 -0.00054 0.02807 -0.72287
D10 0.65253 -0.00066 -0.10866 -0.00083 -0.10862 0.54391
D11 2.82237 -0.00060 -0.10873 -0.00058 -0.10902 2.71335
D12 -1.37910 -0.00052 -0.11339 -0.00178 -0.11505 -1.49415
D13 -1.11939 -0.00003 0.00268 0.00087 0.00392 -1.11547
D14 3.06764 -0.00001 0.00375 0.00073 0.00485 3.07249
D15 0.98084 -0.00001 0.00351 0.00078 0.00466 0.98550
D16 3.13767 -0.00005 -0.00607 -0.00005 -0.00655 3.13113
D17 1.04152 -0.00003 -0.00500 -0.00019 -0.00562 1.03590
D18 -1.04528 -0.00003 -0.00524 -0.00014 -0.00581 -1.05109
D19 1.05178 0.00006 0.00128 0.00070 0.00203 1.05382
D20 -1.04437 0.00008 0.00234 0.00056 0.00296 -1.04141
D21 -3.13117 0.00008 0.00210 0.00061 0.00277 -3.12840
D22 0.46491 -0.00037 0.03683 0.00082 0.03793 0.50283
D23 -1.66331 -0.00000 0.04195 0.00011 0.04206 -1.62124
D24 2.55754 -0.00007 0.03839 0.00121 0.03998 2.59752
D25 -1.56886 -0.00005 0.03745 0.00182 0.03921 -1.52965
D26 2.58611 0.00031 0.04256 0.00111 0.04334 2.62946
D27 0.52378 0.00024 0.03901 0.00221 0.04125 0.56503
D28 2.60174 -0.00001 0.04061 0.00178 0.04261 2.64435
D29 0.47353 0.00035 0.04573 0.00106 0.04675 0.52028
D30 -1.58881 0.00028 0.04217 0.00217 0.04466 -1.54415
D31 -0.10349 0.00029 -0.09802 -0.00145 -0.09950 -0.20298
D32 2.00721 0.00013 -0.09794 0.00124 -0.09694 1.91026
D33 -2.16281 0.00026 -0.09399 0.00048 -0.09408 -2.25688
D34 2.03045 0.00054 -0.10247 0.00046 -0.10169 1.92876
D35 -2.14204 0.00038 -0.10239 0.00315 -0.09914 -2.24118
D36 -0.02887 0.00051 -0.09844 0.00240 -0.09627 -0.12514
D37 -2.20366 0.00022 -0.09713 -0.00138 -0.09856 -2.30222
D38 -0.09297 0.00005 -0.09706 0.00130 -0.09601 -0.18898
D39 2.02020 0.00018 -0.09311 0.00055 -0.09314 1.92706
D40 0.97711 0.00007 0.02898 0.00178 0.03184 1.00895
D41 -1.04833 -0.00005 0.03556 0.00013 0.03462 -1.01371
D42 3.11508 0.00008 0.03038 0.00105 0.03142 -3.13668
D43 -0.34634 0.00018 0.13102 0.00163 0.13174 -0.21460
D44 -2.49697 0.00024 0.13521 -0.00144 0.13347 -2.36350
D45 1.69672 0.00021 0.13633 -0.00037 0.13594 1.83267
D46 -1.02734 0.00006 0.01185 -0.00220 0.00871 -1.01863
D47 -3.09241 0.00003 0.01122 -0.00168 0.00860 -3.08381
D48 1.02444 0.00013 0.01330 -0.00211 0.01024 1.03469
D49 1.05356 -0.00015 0.00981 -0.00043 0.01043 1.06398
D50 -1.01151 -0.00018 0.00917 0.00010 0.01032 -1.00120
D51 3.10534 -0.00008 0.01125 -0.00034 0.01196 3.11730
D52 -3.13311 -0.00009 0.00415 -0.00146 0.00259 -3.13052
D53 1.08500 -0.00012 0.00352 -0.00093 0.00248 1.08748
D54 -1.08133 -0.00002 0.00560 -0.00137 0.00412 -1.07720
D55 -0.98488 -0.00003 -0.00262 -0.00107 -0.00368 -0.98856
D56 -3.08158 -0.00009 -0.00583 -0.00034 -0.00618 -3.08776
D57 1.15701 -0.00001 -0.00426 0.00017 -0.00410 1.15291
Item Value Threshold Converged?
Maximum Force 0.001837 0.000450 NO
RMS Force 0.000348 0.000300 NO
Maximum Displacement 0.259955 0.001800 NO
RMS Displacement 0.059885 0.001200 NO
Predicted change in Energy=-9.447571D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.180099 -5.057264 1.942894
2 6 0 7.474077 -4.751319 3.409132
3 6 0 6.845557 -5.946176 4.128585
4 6 0 6.954994 -7.070838 3.073274
5 8 0 7.316470 -6.457227 1.860095
6 6 0 8.100144 -4.407535 0.929840
7 1 0 8.548193 -4.739330 3.567948
8 1 0 7.063346 -3.811656 3.757545
9 6 0 7.976203 -8.136517 3.438891
10 1 0 8.005955 -3.326552 0.966313
11 1 0 7.853400 -4.740214 -0.071649
12 1 0 9.131202 -4.675421 1.132725
13 1 0 6.148015 -4.784510 1.710701
14 8 0 5.521460 -5.714780 4.536817
15 1 0 8.948794 -7.677432 3.563446
16 8 0 8.133748 -9.116524 2.456955
17 1 0 7.689948 -8.580157 4.392181
18 1 0 5.977415 -7.538860 2.960836
19 1 0 7.298187 -9.522365 2.271162
20 1 0 7.373831 -6.197580 5.037758
21 1 0 4.983961 -5.489743 3.788551
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526394 0.000000
3 C 2.383134 1.529814 0.000000
4 C 2.320110 2.400503 1.546132 0.000000
5 O 1.409025 2.309649 2.372547 1.406764 0.000000
6 C 1.514895 2.580123 3.764754 3.605393 2.383434
7 H 2.147920 1.085859 2.160963 2.866865 2.717549
8 H 2.204116 1.083078 2.177447 3.332002 3.265492
9 C 3.514768 3.422365 2.559616 1.520598 2.397469
10 H 2.152002 2.877537 4.267191 4.423063 3.327967
11 H 2.147613 3.501407 4.484647 4.016153 2.639709
12 H 2.146853 2.816709 3.976703 3.773544 2.645213
13 H 1.092477 2.155044 2.771677 2.781208 2.045871
14 O 3.148308 2.452069 1.404788 2.456801 3.307284
15 H 3.552429 3.280356 2.782128 2.140903 2.656085
16 O 4.201345 4.516284 3.808529 2.440111 2.845355
17 H 4.320849 3.958912 2.778550 2.134881 3.325323
18 H 2.939553 3.195521 2.157302 1.089654 2.043190
19 H 4.478709 4.908033 4.055123 2.602143 3.092633
20 H 3.303942 2.180399 1.081144 2.190252 3.188769
21 H 2.901123 2.624863 1.946661 2.626110 3.177352
6 7 8 9 10
6 C 0.000000
7 H 2.696377 0.000000
8 H 3.070169 1.761050 0.000000
9 C 4.496221 3.447420 4.431622 0.000000
10 H 1.085692 3.009729 2.985769 5.408354 0.000000
11 H 1.083762 3.705321 4.018599 4.886087 1.760421
12 H 1.084438 2.504854 3.451347 4.316435 1.764460
13 H 2.136039 3.035171 2.444146 4.191046 2.476227
14 O 4.622638 3.324353 2.570322 3.618842 4.962343
15 H 4.283493 2.965290 4.305440 1.082685 5.154047
16 O 4.950534 4.534964 5.565871 1.396221 5.980144
17 H 5.437540 4.020932 4.851185 1.089734 6.279873
18 H 4.293730 3.849006 3.963085 2.140300 5.082975
19 H 5.348249 5.110928 5.905648 1.934908 6.371159
20 H 4.539469 2.380327 2.725431 2.584319 5.021857
21 H 4.365089 3.649045 2.672224 4.010135 4.666570
11 12 13 14 15
11 H 0.000000
12 H 1.757127 0.000000
13 H 2.467199 3.040619 0.000000
14 O 5.256014 5.069353 3.040543 0.000000
15 H 4.800110 3.867008 4.432384 4.067687 0.000000
16 O 5.062067 4.740454 4.823524 4.766733 1.989877
17 H 5.890472 5.286609 4.896410 3.596339 1.756818
18 H 4.532957 4.635477 3.029585 2.453341 3.035034
19 H 5.354063 5.305549 4.907574 4.773642 2.792540
20 H 5.334786 4.544733 3.816897 1.978716 2.616117
21 H 4.867918 4.991607 2.483916 0.948392 4.533934
16 17 18 19 20
16 O 0.000000
17 H 2.056635 0.000000
18 H 2.718950 2.462888 0.000000
19 H 0.947306 2.353710 2.480802 0.000000
20 H 3.969667 2.488650 2.839474 4.325965 0.000000
21 H 4.984761 4.151794 2.423003 4.890823 2.788015
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.410575 0.544312 -0.311828
2 6 0 -1.369854 -0.544350 0.757300
3 6 0 -0.117003 -1.335212 0.376204
4 6 0 0.764607 -0.262806 -0.304409
5 8 0 -0.053203 0.861952 -0.516757
6 6 0 -2.166868 1.805760 0.051050
7 1 0 -1.243402 -0.087525 1.734240
8 1 0 -2.250160 -1.174808 0.782636
9 6 0 1.977706 0.128254 0.524856
10 1 0 -3.219682 1.589290 0.204182
11 1 0 -2.078838 2.539538 -0.741642
12 1 0 -1.763100 2.237378 0.960270
13 1 0 -1.825368 0.135749 -1.236236
14 8 0 -0.384748 -2.428259 -0.464624
15 1 0 1.652199 0.501990 1.487443
16 8 0 2.738806 1.148403 -0.049126
17 1 0 2.582641 -0.761570 0.697442
18 1 0 1.100879 -0.648182 -1.266569
19 1 0 3.012936 0.893870 -0.919444
20 1 0 0.370949 -1.765412 1.239745
21 1 0 -0.813971 -2.132837 -1.257051
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9640640 1.3823660 0.9206388
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 505.8043539094 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.11D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999903 0.005891 -0.002050 0.012448 Ang= 1.60 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749335464 A.U. after 12 cycles
NFock= 12 Conv=0.26D-08 -V/T= 2.0012
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 -0.000564877 -0.000207760 0.000233424
2 6 -0.000456071 -0.000297627 0.000101290
3 6 -0.000073577 0.000193243 -0.000123335
4 6 -0.000642910 0.000349300 -0.000094519
5 8 0.001175672 -0.000065654 -0.000106330
6 6 0.000025243 -0.000003991 -0.000124196
7 1 0.000134176 -0.000125837 -0.000051881
8 1 0.000210899 0.000097590 0.000059017
9 6 0.000011792 0.000117706 -0.000147344
10 1 -0.000037689 0.000006305 0.000000939
11 1 0.000006380 0.000022518 -0.000046227
12 1 -0.000017988 -0.000029519 0.000025305
13 1 0.000046118 0.000083431 -0.000069407
14 8 0.000079550 0.000033029 -0.000335077
15 1 0.000001130 0.000035015 -0.000020314
16 8 -0.000000485 -0.000094236 -0.000035720
17 1 -0.000016611 -0.000010911 -0.000097021
18 1 0.000030694 -0.000150862 0.000235211
19 1 -0.000009865 0.000025932 0.000025905
20 1 -0.000224329 0.000126017 0.000125777
21 1 0.000322747 -0.000103689 0.000444503
-------------------------------------------------------------------
Cartesian Forces: Max 0.001175672 RMS 0.000235891
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000558225 RMS 0.000118563
Search for a local minimum.
Step number 22 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 15 16 17 19
20 21 22
DE= 1.59D-05 DEPred=-9.45D-06 R=-1.69D+00
Trust test=-1.69D+00 RLast= 4.54D-01 DXMaxT set to 4.24D-01
ITU= -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0
ITU= 1 0
Eigenvalues --- 0.00027 0.00176 0.00298 0.00319 0.00402
Eigenvalues --- 0.00849 0.03004 0.03237 0.04276 0.04403
Eigenvalues --- 0.04958 0.05324 0.05582 0.05636 0.05701
Eigenvalues --- 0.05871 0.06084 0.06331 0.06972 0.07619
Eigenvalues --- 0.07708 0.08394 0.09339 0.11917 0.12764
Eigenvalues --- 0.14127 0.15450 0.15974 0.16019 0.16073
Eigenvalues --- 0.16460 0.16525 0.17117 0.19379 0.22170
Eigenvalues --- 0.22837 0.25944 0.26788 0.27936 0.29394
Eigenvalues --- 0.30523 0.33146 0.33447 0.33616 0.33706
Eigenvalues --- 0.33862 0.33906 0.33939 0.34013 0.34400
Eigenvalues --- 0.34633 0.35046 0.38957 0.42195 0.43431
Eigenvalues --- 0.48522 0.71286
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13
RFO step: Lambda=-9.74931696D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 20 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.35034 0.54187 0.00000 0.00000 0.00000
En-DIIS coefs: 0.10779 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.06139176 RMS(Int)= 0.00166461
Iteration 2 RMS(Cart)= 0.00329237 RMS(Int)= 0.00017802
Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00017799
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017799
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88447 0.00003 0.00094 -0.00119 0.00000 2.88447
R2 2.66267 -0.00008 -0.00330 -0.00045 -0.00361 2.65906
R3 2.86274 0.00008 -0.00100 0.00022 -0.00078 2.86196
R4 2.06448 -0.00001 0.00139 -0.00017 0.00121 2.06570
R5 2.89093 -0.00030 0.00176 0.00150 0.00330 2.89423
R6 2.05198 0.00012 -0.00088 0.00096 0.00009 2.05206
R7 2.04672 0.00002 0.00003 0.00026 0.00030 2.04702
R8 2.92177 0.00007 0.00335 0.00293 0.00603 2.92779
R9 2.65467 -0.00036 0.00086 -0.00066 0.00020 2.65487
R10 2.04307 -0.00003 0.00002 0.00017 0.00019 2.04325
R11 2.65840 0.00009 -0.00256 -0.00127 -0.00400 2.65440
R12 2.87351 -0.00013 -0.00152 -0.00011 -0.00163 2.87188
R13 2.05915 0.00001 0.00078 0.00065 0.00143 2.06058
R14 2.05166 0.00001 -0.00022 0.00009 -0.00013 2.05153
R15 2.04801 0.00003 -0.00013 0.00014 0.00002 2.04803
R16 2.04929 -0.00001 -0.00007 0.00009 0.00002 2.04931
R17 2.04598 0.00001 0.00003 -0.00018 -0.00015 2.04583
R18 2.63848 0.00005 -0.00036 0.00033 -0.00002 2.63845
R19 2.05930 -0.00008 0.00007 -0.00033 -0.00026 2.05904
R20 1.79220 -0.00056 0.00094 -0.00054 0.00040 1.79260
R21 1.79015 -0.00001 -0.00002 0.00016 0.00014 1.79029
A1 1.81003 0.00000 -0.00535 -0.00293 -0.00844 1.80159
A2 2.02577 0.00004 0.00310 -0.00013 0.00313 2.02890
A3 1.91354 0.00007 -0.00169 0.00191 0.00016 1.91370
A4 1.90504 -0.00015 -0.00063 0.00045 -0.00012 1.90493
A5 1.90393 0.00014 0.00313 0.00059 0.00374 1.90767
A6 1.90133 -0.00010 0.00131 0.00005 0.00133 1.90266
A7 1.78859 0.00015 -0.00381 0.00438 0.00019 1.78878
A8 1.91051 -0.00014 0.00078 -0.00496 -0.00409 1.90643
A9 1.99311 0.00005 0.00126 0.00316 0.00457 1.99768
A10 1.92436 -0.00002 0.00327 -0.00423 -0.00089 1.92347
A11 1.95038 -0.00005 -0.00271 0.00280 0.00023 1.95061
A12 1.89494 0.00000 0.00117 -0.00132 -0.00021 1.89472
A13 1.79062 -0.00017 0.00001 0.00227 0.00153 1.79215
A14 1.97715 0.00009 -0.00035 0.00721 0.00709 1.98424
A15 1.95665 0.00004 0.00136 -0.00617 -0.00459 1.95207
A16 1.96588 0.00012 0.00127 0.00042 0.00193 1.96780
A17 1.95007 0.00011 -0.00101 -0.00168 -0.00248 1.94759
A18 1.82811 -0.00018 -0.00121 -0.00212 -0.00348 1.82463
A19 1.86453 0.00018 -0.00110 0.00116 -0.00065 1.86388
A20 1.97491 0.00011 0.00217 -0.00022 0.00227 1.97718
A21 1.89585 -0.00003 -0.00322 -0.00197 -0.00510 1.89075
A22 1.91822 -0.00038 -0.00149 -0.00135 -0.00255 1.91567
A23 1.90592 0.00019 0.00415 0.00075 0.00507 1.91099
A24 1.90319 -0.00006 -0.00038 0.00164 0.00110 1.90429
A25 1.93674 -0.00024 -0.01137 -0.00564 -0.01800 1.91875
A26 1.93037 -0.00004 0.00012 0.00003 0.00016 1.93053
A27 1.92627 0.00006 0.00025 -0.00048 -0.00023 1.92604
A28 1.92450 -0.00006 -0.00031 -0.00011 -0.00042 1.92408
A29 1.89328 -0.00002 0.00017 0.00021 0.00038 1.89366
A30 1.89880 0.00005 -0.00021 -0.00004 -0.00025 1.89855
A31 1.88970 0.00000 -0.00003 0.00042 0.00039 1.89009
A32 1.91111 -0.00003 -0.00132 -0.00351 -0.00483 1.90628
A33 1.98078 0.00001 0.00061 0.00006 0.00067 1.98144
A34 1.89572 0.00000 -0.00067 0.00145 0.00077 1.89649
A35 1.85164 0.00003 0.00062 0.00023 0.00084 1.85248
A36 1.88384 0.00003 0.00032 0.00095 0.00127 1.88512
A37 1.93812 -0.00004 0.00044 0.00074 0.00117 1.93929
A38 1.92197 -0.00000 -0.00024 -0.00034 -0.00057 1.92140
A39 1.91677 -0.00007 0.00072 -0.00251 -0.00179 1.91498
D1 -0.64180 -0.00017 -0.02022 0.00007 -0.02006 -0.66185
D2 1.40062 -0.00018 -0.01809 -0.00467 -0.02272 1.37790
D3 -2.75418 -0.00024 -0.01510 -0.00790 -0.02289 -2.77707
D4 -2.73070 -0.00001 -0.01740 0.00164 -0.01573 -2.74643
D5 -0.68828 -0.00002 -0.01527 -0.00309 -0.01840 -0.70668
D6 1.44011 -0.00008 -0.01227 -0.00632 -0.01857 1.42154
D7 1.38951 0.00003 -0.02012 0.00008 -0.02005 1.36946
D8 -2.85126 0.00002 -0.01799 -0.00465 -0.02271 -2.87397
D9 -0.72287 -0.00004 -0.01499 -0.00788 -0.02288 -0.74576
D10 0.54391 0.00014 0.05384 0.03725 0.09087 0.63478
D11 2.71335 0.00011 0.05406 0.03562 0.08959 2.80293
D12 -1.49415 -0.00001 0.05713 0.03629 0.09334 -1.40081
D13 -1.11547 -0.00004 -0.00201 -0.00075 -0.00278 -1.11825
D14 3.07249 -0.00003 -0.00246 -0.00072 -0.00320 3.06929
D15 0.98550 -0.00004 -0.00239 -0.00086 -0.00327 0.98223
D16 3.13113 0.00004 0.00334 0.00277 0.00614 3.13726
D17 1.03590 0.00004 0.00289 0.00280 0.00572 1.04162
D18 -1.05109 0.00003 0.00295 0.00266 0.00565 -1.04545
D19 1.05382 0.00000 -0.00085 0.00176 0.00090 1.05471
D20 -1.04141 0.00001 -0.00130 0.00179 0.00047 -1.04093
D21 -3.12840 -0.00000 -0.00124 0.00165 0.00040 -3.12800
D22 0.50283 -0.00005 -0.01757 -0.03327 -0.05084 0.45199
D23 -1.62124 -0.00015 -0.01894 -0.03905 -0.05797 -1.67921
D24 2.59752 -0.00000 -0.01809 -0.03695 -0.05512 2.54240
D25 -1.52965 0.00003 -0.01788 -0.02804 -0.04586 -1.57551
D26 2.62946 -0.00006 -0.01925 -0.03381 -0.05299 2.57647
D27 0.56503 0.00009 -0.01840 -0.03171 -0.05014 0.51489
D28 2.64435 0.00007 -0.01977 -0.02534 -0.04513 2.59922
D29 0.52028 -0.00002 -0.02114 -0.03112 -0.05226 0.46802
D30 -1.54415 0.00013 -0.02029 -0.02902 -0.04941 -1.59356
D31 -0.20298 0.00017 0.04807 0.05599 0.10400 -0.09899
D32 1.91026 -0.00012 0.04678 0.05496 0.10175 2.01202
D33 -2.25688 -0.00015 0.04545 0.05550 0.10103 -2.15585
D34 1.92876 0.00024 0.04833 0.06632 0.11455 2.04331
D35 -2.24118 -0.00005 0.04705 0.06530 0.11231 -2.12887
D36 -0.12514 -0.00007 0.04571 0.06584 0.11159 -0.01355
D37 -2.30222 0.00016 0.04695 0.06277 0.10973 -2.19250
D38 -0.18898 -0.00012 0.04567 0.06174 0.10748 -0.08149
D39 1.92706 -0.00015 0.04433 0.06229 0.10677 2.03383
D40 1.00895 -0.00003 -0.01720 -0.00380 -0.02129 0.98766
D41 -1.01371 0.00003 -0.01785 -0.01184 -0.02940 -1.04311
D42 -3.13668 -0.00005 -0.01655 -0.00864 -0.02519 3.12131
D43 -0.21460 -0.00022 -0.06451 -0.05941 -0.12379 -0.33839
D44 -2.36350 -0.00024 -0.06557 -0.05906 -0.12462 -2.48813
D45 1.83267 -0.00006 -0.06676 -0.06071 -0.12754 1.70513
D46 -1.01863 -0.00002 -0.00274 -0.02577 -0.02827 -1.04690
D47 -3.08381 -0.00005 -0.00300 -0.02369 -0.02645 -3.11026
D48 1.03469 -0.00000 -0.00348 -0.02578 -0.02903 1.00566
D49 1.06398 0.00002 -0.00375 -0.02538 -0.02939 1.03460
D50 -1.00120 -0.00001 -0.00401 -0.02330 -0.02757 -1.02877
D51 3.11730 0.00004 -0.00450 -0.02539 -0.03014 3.08716
D52 -3.13052 -0.00001 0.00019 -0.02427 -0.02406 3.12861
D53 1.08748 -0.00003 -0.00006 -0.02219 -0.02224 1.06524
D54 -1.07720 0.00001 -0.00055 -0.02428 -0.02481 -1.10202
D55 -0.98856 0.00001 0.01400 -0.10974 -0.09574 -1.08429
D56 -3.08776 0.00001 0.01487 -0.10558 -0.09071 3.10472
D57 1.15291 -0.00002 0.01390 -0.10722 -0.09333 1.05958
Item Value Threshold Converged?
Maximum Force 0.000558 0.000450 NO
RMS Force 0.000119 0.000300 YES
Maximum Displacement 0.237023 0.001800 NO
RMS Displacement 0.060763 0.001200 NO
Predicted change in Energy=-5.817944D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.207348 -5.061644 1.930604
2 6 0 7.461442 -4.725742 3.397742
3 6 0 6.879385 -5.943309 4.121904
4 6 0 6.990846 -7.059863 3.053598
5 8 0 7.441897 -6.447854 1.872483
6 6 0 8.095038 -4.364932 0.920528
7 1 0 8.531742 -4.663059 3.570128
8 1 0 7.003686 -3.802745 3.732309
9 6 0 7.942315 -8.176927 3.449162
10 1 0 7.929843 -3.292171 0.942289
11 1 0 7.883184 -4.725261 -0.079391
12 1 0 9.138755 -4.561935 1.139336
13 1 0 6.161498 -4.861481 1.683532
14 8 0 5.563046 -5.754514 4.575046
15 1 0 8.932344 -7.765410 3.599270
16 8 0 8.077069 -9.166091 2.473049
17 1 0 7.607170 -8.601820 4.394869
18 1 0 5.997339 -7.478411 2.890009
19 1 0 7.240326 -9.584858 2.324654
20 1 0 7.440856 -6.187814 5.013001
21 1 0 4.999871 -5.516159 3.849878
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526397 0.000000
3 C 2.384678 1.531558 0.000000
4 C 2.302362 2.405830 1.549320 0.000000
5 O 1.407114 2.300536 2.372948 1.404648 0.000000
6 C 1.514482 2.582289 3.770662 3.609970 2.381465
7 H 2.144978 1.085905 2.161893 2.895830 2.693558
8 H 2.207361 1.083235 2.179277 3.327105 3.263063
9 C 3.542765 3.484905 2.563484 1.519735 2.392912
10 H 2.151697 2.881627 4.271059 4.419824 3.325912
11 H 2.147089 3.502616 4.487999 4.007775 2.640431
12 H 2.146193 2.817908 3.988565 3.810191 2.640742
13 H 1.093120 2.155642 2.762494 2.719887 2.047365
14 O 3.190120 2.459333 1.404895 2.461168 3.363725
15 H 3.615302 3.382861 2.794251 2.136579 2.634232
16 O 4.230502 4.577199 3.813069 2.439900 2.855334
17 H 4.331894 4.004932 2.769812 2.134594 3.321041
18 H 2.867986 3.158888 2.156874 1.090413 2.045521
19 H 4.540465 4.981106 4.076919 2.639924 3.175828
20 H 3.289978 2.178793 1.081243 2.191401 3.151265
21 H 2.960262 2.624599 1.946543 2.642171 3.277444
6 7 8 9 10
6 C 0.000000
7 H 2.701845 0.000000
8 H 3.068096 1.761078 0.000000
9 C 4.576966 3.565014 4.482707 0.000000
10 H 1.085624 3.024426 2.983733 5.490483 0.000000
11 H 1.083771 3.707221 4.019155 4.936414 1.760612
12 H 1.084450 2.507476 3.443602 4.453642 1.764255
13 H 2.137127 3.035897 2.455135 4.157035 2.477745
14 O 4.658049 3.318778 2.568083 3.577237 4.986159
15 H 4.409080 3.128245 4.409097 1.082606 5.298530
16 O 5.045966 4.656996 5.612786 1.396209 6.071889
17 H 5.500934 4.129028 4.882038 1.089596 6.341671
18 H 4.239451 3.848632 3.902912 2.140913 5.005276
19 H 5.472635 5.238613 5.955696 1.933799 6.479527
20 H 4.527602 2.365754 2.742233 2.579462 5.019417
21 H 4.414349 3.644195 2.639107 3.987260 4.688809
11 12 13 14 15
11 H 0.000000
12 H 1.757393 0.000000
13 H 2.467926 3.041370 0.000000
14 O 5.301527 5.100199 3.084883 0.000000
15 H 4.886286 4.044271 4.447521 4.043267 0.000000
16 O 5.125769 4.909604 4.777281 4.730492 1.990421
17 H 5.926457 5.409705 4.840604 3.509708 1.757455
18 H 4.466944 4.630246 2.886322 2.449444 3.033096
19 H 5.459705 5.498978 4.887248 4.748586 2.792483
20 H 5.316688 4.531183 3.805427 1.976290 2.590750
21 H 4.937426 5.038645 2.543823 0.948603 4.537211
16 17 18 19 20
16 O 0.000000
17 H 2.057329 0.000000
18 H 2.710608 2.473500 0.000000
19 H 0.947378 2.320933 2.510331 0.000000
20 H 3.965635 2.497433 2.873408 4.336742 0.000000
21 H 4.968583 4.076313 2.401400 4.888789 2.786106
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.428309 0.518626 -0.319358
2 6 0 -1.394076 -0.608420 0.709468
3 6 0 -0.083591 -1.325512 0.371713
4 6 0 0.757435 -0.204166 -0.288327
5 8 0 -0.081364 0.916372 -0.405997
6 6 0 -2.279564 1.720860 0.032284
7 1 0 -1.341692 -0.181157 1.706409
8 1 0 -2.242358 -1.280715 0.666616
9 6 0 1.998146 0.164179 0.508263
10 1 0 -3.326251 1.441047 0.101064
11 1 0 -2.178083 2.489164 -0.725324
12 1 0 -1.966266 2.137155 0.983374
13 1 0 -1.751420 0.123991 -1.286195
14 8 0 -0.250530 -2.442601 -0.463735
15 1 0 1.701509 0.510297 1.490222
16 8 0 2.738734 1.201589 -0.061569
17 1 0 2.608357 -0.729410 0.636173
18 1 0 1.057506 -0.539914 -1.281418
19 1 0 3.053246 0.938229 -0.915530
20 1 0 0.399977 -1.717491 1.255794
21 1 0 -0.689488 -2.187478 -1.265032
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9835469 1.3602868 0.9054074
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 504.8961065372 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.09D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999838 -0.004859 0.003501 -0.016950 Ang= -2.06 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749411368 A.U. after 11 cycles
NFock= 11 Conv=0.76D-08 -V/T= 2.0012
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 0.000185614 0.000277897 -0.000047854
2 6 -0.000733941 -0.000074449 0.000293919
3 6 0.000271491 0.000211195 0.000115060
4 6 -0.000444642 -0.000157846 0.000404251
5 8 -0.000045582 -0.000191065 -0.000095194
6 6 0.000099798 0.000077882 0.000010089
7 1 -0.000072309 0.000005150 -0.000060181
8 1 0.000113310 0.000139484 -0.000000808
9 6 0.000107723 0.000409539 0.000048994
10 1 -0.000007421 0.000008069 -0.000012845
11 1 0.000015856 0.000033217 -0.000042949
12 1 -0.000010147 -0.000001430 -0.000012428
13 1 0.000091215 -0.000208712 -0.000056907
14 8 0.000199597 -0.000062804 -0.000864877
15 1 -0.000058813 -0.000021549 0.000024458
16 8 -0.000266452 -0.000512305 0.000129082
17 1 0.000097204 0.000001587 -0.000121538
18 1 -0.000040321 -0.000056836 -0.000094452
19 1 0.000088014 0.000218937 -0.000227139
20 1 -0.000092916 0.000107391 0.000063463
21 1 0.000502722 -0.000203350 0.000547857
-------------------------------------------------------------------
Cartesian Forces: Max 0.000864877 RMS 0.000236302
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000796070 RMS 0.000146297
Search for a local minimum.
Step number 23 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 19 21 22 23
DE= -7.59D-05 DEPred=-5.82D-05 R= 1.30D+00
TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 7.1352D-01 1.4684D+00
Trust test= 1.30D+00 RLast= 4.89D-01 DXMaxT set to 7.14D-01
ITU= 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1
ITU= 0 1 0
Eigenvalues --- 0.00026 0.00218 0.00317 0.00336 0.00410
Eigenvalues --- 0.00943 0.02876 0.03136 0.04270 0.04395
Eigenvalues --- 0.04985 0.05268 0.05583 0.05638 0.05750
Eigenvalues --- 0.05881 0.06093 0.06242 0.06915 0.07513
Eigenvalues --- 0.07705 0.08371 0.09460 0.11905 0.12719
Eigenvalues --- 0.14125 0.15215 0.15958 0.15999 0.16102
Eigenvalues --- 0.16475 0.16540 0.16905 0.19382 0.22331
Eigenvalues --- 0.22616 0.25887 0.26824 0.27851 0.29264
Eigenvalues --- 0.30280 0.32884 0.33427 0.33564 0.33702
Eigenvalues --- 0.33840 0.33901 0.33937 0.34002 0.34383
Eigenvalues --- 0.34561 0.35050 0.38520 0.42171 0.43365
Eigenvalues --- 0.48404 0.62753
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14
RFO step: Lambda=-3.41549549D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.68946 -0.54793 -0.97074 2.96936 -1.91334
RFO-DIIS coefs: 0.77319 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.05943679 RMS(Int)= 0.00172800
Iteration 2 RMS(Cart)= 0.00336684 RMS(Int)= 0.00053537
Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00053537
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053537
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88447 0.00011 0.00012 0.00051 0.00008 2.88455
R2 2.65906 0.00020 0.00347 0.00055 0.00402 2.66308
R3 2.86196 0.00015 0.00073 0.00053 0.00126 2.86322
R4 2.06570 -0.00011 -0.00099 -0.00049 -0.00148 2.06422
R5 2.89423 -0.00023 -0.00401 0.00008 -0.00426 2.88997
R6 2.05206 -0.00008 -0.00008 0.00031 0.00022 2.05229
R7 2.04702 0.00007 -0.00031 0.00012 -0.00019 2.04683
R8 2.92779 -0.00001 -0.00583 -0.00058 -0.00603 2.92176
R9 2.65487 -0.00080 -0.00102 -0.00024 -0.00125 2.65361
R10 2.04325 -0.00002 -0.00028 0.00006 -0.00022 2.04303
R11 2.65440 0.00017 0.00395 0.00009 0.00457 2.65897
R12 2.87188 -0.00013 0.00095 0.00038 0.00133 2.87321
R13 2.06058 0.00007 -0.00141 -0.00004 -0.00145 2.05913
R14 2.05153 0.00001 0.00007 0.00015 0.00022 2.05175
R15 2.04803 0.00003 -0.00001 0.00006 0.00006 2.04809
R16 2.04931 -0.00001 -0.00009 0.00006 -0.00003 2.04928
R17 2.04583 -0.00006 -0.00011 0.00035 0.00024 2.04607
R18 2.63845 0.00026 0.00016 0.00045 0.00060 2.63906
R19 2.05904 -0.00014 0.00013 -0.00017 -0.00004 2.05900
R20 1.79260 -0.00077 -0.00104 -0.00034 -0.00138 1.79122
R21 1.79029 -0.00014 -0.00031 0.00009 -0.00022 1.79007
A1 1.80159 0.00002 0.00712 -0.00012 0.00805 1.80964
A2 2.02890 -0.00010 -0.00293 -0.00011 -0.00369 2.02521
A3 1.91370 0.00004 0.00059 0.00048 0.00114 1.91484
A4 1.90493 0.00016 0.00041 0.00053 0.00049 1.90542
A5 1.90767 -0.00017 -0.00388 -0.00007 -0.00417 1.90350
A6 1.90266 0.00004 -0.00122 -0.00066 -0.00164 1.90102
A7 1.78878 0.00004 -0.00097 0.00120 0.00149 1.79027
A8 1.90643 -0.00007 0.00290 -0.00113 0.00153 1.90796
A9 1.99768 0.00000 -0.00335 0.00094 -0.00292 1.99475
A10 1.92347 -0.00007 0.00050 -0.00146 -0.00128 1.92219
A11 1.95061 0.00012 0.00125 0.00094 0.00179 1.95240
A12 1.89472 -0.00003 -0.00020 -0.00055 -0.00053 1.89420
A13 1.79215 0.00020 -0.00236 -0.00118 -0.00192 1.79023
A14 1.98424 -0.00005 -0.00736 0.00175 -0.00601 1.97822
A15 1.95207 -0.00000 0.00555 -0.00081 0.00415 1.95622
A16 1.96780 -0.00029 -0.00292 0.00137 -0.00201 1.96580
A17 1.94759 0.00010 0.00413 -0.00037 0.00323 1.95082
A18 1.82463 0.00003 0.00301 -0.00072 0.00263 1.82726
A19 1.86388 -0.00009 -0.00229 0.00172 0.00136 1.86524
A20 1.97718 0.00020 0.00003 -0.00082 -0.00183 1.97535
A21 1.89075 0.00003 0.00502 0.00028 0.00515 1.89590
A22 1.91567 -0.00009 0.00304 -0.00108 0.00130 1.91697
A23 1.91099 0.00008 -0.00405 -0.00029 -0.00486 1.90613
A24 1.90429 -0.00013 -0.00188 0.00023 -0.00124 1.90305
A25 1.91875 -0.00002 0.01471 -0.00062 0.01769 1.93644
A26 1.93053 -0.00001 -0.00047 0.00020 -0.00027 1.93026
A27 1.92604 0.00007 0.00074 -0.00031 0.00043 1.92647
A28 1.92408 0.00000 0.00036 -0.00007 0.00029 1.92437
A29 1.89366 -0.00004 -0.00051 -0.00007 -0.00058 1.89308
A30 1.89855 0.00000 0.00027 0.00015 0.00043 1.89898
A31 1.89009 -0.00003 -0.00041 0.00010 -0.00031 1.88978
A32 1.90628 0.00013 0.00531 -0.00018 0.00513 1.91141
A33 1.98144 -0.00016 -0.00076 -0.00054 -0.00130 1.98015
A34 1.89649 0.00001 -0.00064 -0.00019 -0.00084 1.89566
A35 1.85248 0.00008 -0.00118 0.00155 0.00037 1.85285
A36 1.88512 -0.00004 -0.00106 0.00004 -0.00102 1.88409
A37 1.93929 -0.00002 -0.00154 -0.00061 -0.00216 1.93713
A38 1.92140 -0.00011 0.00018 0.00067 0.00085 1.92225
A39 1.91498 0.00011 0.00159 0.00053 0.00212 1.91710
D1 -0.66185 0.00023 0.02088 0.00091 0.02162 -0.64023
D2 1.37790 0.00014 0.02225 -0.00063 0.02157 1.39946
D3 -2.77707 0.00006 0.02182 -0.00154 0.02001 -2.75706
D4 -2.74643 0.00008 0.01702 0.00039 0.01742 -2.72901
D5 -0.70668 -0.00001 0.01839 -0.00115 0.01737 -0.68931
D6 1.42154 -0.00010 0.01796 -0.00206 0.01581 1.43735
D7 1.36946 0.00006 0.02037 0.00097 0.02150 1.39096
D8 -2.87397 -0.00003 0.02174 -0.00057 0.02145 -2.85252
D9 -0.74576 -0.00012 0.02131 -0.00148 0.01989 -0.72587
D10 0.63478 -0.00011 -0.09030 -0.00171 -0.09135 0.54344
D11 2.80293 -0.00014 -0.08936 -0.00163 -0.09075 2.71218
D12 -1.40081 -0.00009 -0.09288 -0.00216 -0.09491 -1.49572
D13 -1.11825 0.00002 0.00251 -0.00007 0.00272 -1.11553
D14 3.06929 0.00003 0.00297 0.00009 0.00334 3.07263
D15 0.98223 0.00002 0.00277 0.00021 0.00326 0.98549
D16 3.13726 -0.00005 -0.00505 -0.00023 -0.00561 3.13165
D17 1.04162 -0.00005 -0.00459 -0.00007 -0.00499 1.03662
D18 -1.04545 -0.00006 -0.00478 0.00005 -0.00507 -1.05051
D19 1.05471 0.00004 0.00012 -0.00006 0.00011 1.05482
D20 -1.04093 0.00005 0.00058 0.00010 0.00073 -1.04020
D21 -3.12800 0.00004 0.00039 0.00022 0.00065 -3.12734
D22 0.45199 -0.00023 0.04877 -0.00060 0.04841 0.50040
D23 -1.67921 0.00002 0.05772 -0.00244 0.05531 -1.62389
D24 2.54240 0.00001 0.05501 -0.00214 0.05313 2.59553
D25 -1.57551 -0.00014 0.04575 0.00069 0.04642 -1.52909
D26 2.57647 0.00010 0.05469 -0.00114 0.05333 2.62980
D27 0.51489 0.00010 0.05199 -0.00084 0.05114 0.56603
D28 2.59922 -0.00014 0.04479 0.00176 0.04678 2.64599
D29 0.46802 0.00011 0.05374 -0.00007 0.05368 0.52170
D30 -1.59356 0.00011 0.05103 0.00023 0.05149 -1.54207
D31 -0.09899 0.00020 -0.10131 0.00004 -0.10134 -0.20032
D32 2.01202 0.00015 -0.09907 -0.00064 -0.09990 1.91211
D33 -2.15585 0.00013 -0.09794 -0.00069 -0.09903 -2.25488
D34 2.04331 0.00011 -0.11321 0.00213 -0.11088 1.93243
D35 -2.12887 0.00006 -0.11098 0.00146 -0.10945 -2.23832
D36 -0.01355 0.00004 -0.10985 0.00140 -0.10858 -0.12213
D37 -2.19250 0.00003 -0.10852 0.00187 -0.10669 -2.29919
D38 -0.08149 -0.00002 -0.10628 0.00119 -0.10526 -0.18675
D39 2.03383 -0.00004 -0.10515 0.00114 -0.10438 1.92944
D40 0.98766 0.00002 0.01720 -0.00216 0.01575 1.00341
D41 -1.04311 -0.00001 0.02717 -0.00279 0.02368 -1.01942
D42 3.12131 0.00001 0.02180 -0.00263 0.01916 3.14047
D43 -0.33839 -0.00007 0.12203 0.00084 0.12220 -0.21619
D44 -2.48813 -0.00020 0.12161 0.00141 0.12280 -2.36533
D45 1.70513 -0.00004 0.12457 0.00197 0.12650 1.83164
D46 -1.04690 0.00005 0.02683 0.00174 0.02794 -1.01896
D47 -3.11026 -0.00005 0.02517 0.00025 0.02479 -3.08547
D48 1.00566 0.00007 0.02818 0.00157 0.02913 1.03479
D49 1.03460 0.00000 0.02604 0.00263 0.02937 1.06397
D50 -1.02877 -0.00010 0.02439 0.00114 0.02623 -1.00254
D51 3.08716 0.00003 0.02740 0.00246 0.03056 3.11772
D52 3.12861 -0.00003 0.02177 0.00176 0.02346 -3.13112
D53 1.06524 -0.00013 0.02011 0.00028 0.02031 1.08556
D54 -1.10202 -0.00000 0.02312 0.00160 0.02465 -1.07737
D55 -1.08429 0.00025 0.10435 0.00077 0.10512 -0.97918
D56 3.10472 0.00011 0.09901 0.00027 0.09928 -3.07919
D57 1.05958 0.00013 0.10176 -0.00036 0.10141 1.16099
Item Value Threshold Converged?
Maximum Force 0.000796 0.000450 NO
RMS Force 0.000146 0.000300 YES
Maximum Displacement 0.234621 0.001800 NO
RMS Displacement 0.060205 0.001200 NO
Predicted change in Energy=-6.397039D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.179679 -5.058190 1.941570
2 6 0 7.471052 -4.751162 3.408147
3 6 0 6.845583 -5.946057 4.129109
4 6 0 6.955401 -7.070896 3.074033
5 8 0 7.317741 -6.458292 1.860250
6 6 0 8.101346 -4.407720 0.930085
7 1 0 8.545447 -4.739734 3.566230
8 1 0 7.061883 -3.810655 3.756301
9 6 0 7.976767 -8.136337 3.439240
10 1 0 8.005952 -3.326783 0.966186
11 1 0 7.857009 -4.740622 -0.071962
12 1 0 9.132187 -4.674687 1.135249
13 1 0 6.147976 -4.787174 1.706331
14 8 0 5.522307 -5.717734 4.539809
15 1 0 8.949554 -7.677425 3.563335
16 8 0 8.132110 -9.117189 2.457359
17 1 0 7.690758 -8.580084 4.392373
18 1 0 5.977984 -7.539229 2.961568
19 1 0 7.294767 -9.517161 2.267134
20 1 0 7.375604 -6.195414 5.037807
21 1 0 4.983892 -5.489459 3.793845
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526438 0.000000
3 C 2.384377 1.529304 0.000000
4 C 2.320293 2.399728 1.546127 0.000000
5 O 1.409241 2.309498 2.373402 1.407068 0.000000
6 C 1.515151 2.579926 3.765259 3.605858 2.384133
7 H 2.146219 1.086023 2.159070 2.864405 2.714971
8 H 2.205327 1.083136 2.178465 3.332566 3.266566
9 C 3.514734 3.422882 2.559848 1.520437 2.396531
10 H 2.152178 2.877177 4.267450 4.423241 3.328564
11 H 2.148008 3.501462 4.486096 4.017507 2.640956
12 H 2.146978 2.816254 3.975945 3.773473 2.645579
13 H 1.092336 2.155923 2.774800 2.781713 2.045648
14 O 3.151623 2.452045 1.404232 2.456279 3.309388
15 H 3.552882 3.282235 2.782881 2.141014 2.655108
16 O 4.201028 4.516989 3.808671 2.439723 2.844199
17 H 4.321039 3.959497 2.778799 2.134577 3.324573
18 H 2.939391 3.194057 2.157331 1.089645 2.043593
19 H 4.472322 4.903849 4.052345 2.598166 3.085897
20 H 3.304293 2.179625 1.081126 2.190765 3.188937
21 H 2.904892 2.622939 1.945965 2.627912 3.181867
6 7 8 9 10
6 C 0.000000
7 H 2.693831 0.000000
8 H 3.069930 1.760761 0.000000
9 C 4.495995 3.446220 4.432726 0.000000
10 H 1.085739 3.007942 2.984986 5.408203 0.000000
11 H 1.083800 3.702755 4.019038 4.886079 1.760363
12 H 1.084435 2.501632 3.450018 4.315831 1.764606
13 H 2.135930 3.034690 2.447691 4.190983 2.476415
14 O 4.625763 3.323208 2.573155 3.617356 4.965473
15 H 4.283041 2.965356 4.307255 1.082735 5.153994
16 O 4.951022 4.534595 5.567040 1.396529 5.980662
17 H 5.437338 4.020110 4.852579 1.089575 6.279751
18 H 4.294408 3.846381 3.963420 2.140056 5.083198
19 H 5.342720 5.106433 5.902208 1.935363 6.365456
20 H 4.538274 2.377619 2.725391 2.585342 5.020406
21 H 4.369188 3.646720 2.671673 4.011110 4.669654
11 12 13 14 15
11 H 0.000000
12 H 1.757210 0.000000
13 H 2.466838 3.040445 0.000000
14 O 5.260610 5.070524 3.047294 0.000000
15 H 4.799360 3.865927 4.432928 4.066930 0.000000
16 O 5.062360 4.741725 4.821811 4.764868 1.991059
17 H 5.890619 5.285707 4.897056 3.594018 1.756891
18 H 4.534892 4.635735 3.029574 2.452821 3.035037
19 H 5.348160 5.301588 4.899225 4.768890 2.793400
20 H 5.334596 4.541823 3.819547 1.977597 2.616820
21 H 4.874426 4.994030 2.491186 0.947872 4.535064
16 17 18 19 20
16 O 0.000000
17 H 2.056101 0.000000
18 H 2.717433 2.462555 0.000000
19 H 0.947263 2.356175 2.475555 0.000000
20 H 3.970867 2.490494 2.840766 4.326334 0.000000
21 H 4.985770 4.151785 2.425379 4.888085 2.786772
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.411168 0.543830 -0.313218
2 6 0 -1.370532 -0.546922 0.753844
3 6 0 -0.115962 -1.335676 0.376098
4 6 0 0.764700 -0.261941 -0.303636
5 8 0 -0.053541 0.862950 -0.515635
6 6 0 -2.169345 1.803729 0.052165
7 1 0 -1.244434 -0.089381 1.730676
8 1 0 -2.250778 -1.177524 0.780154
9 6 0 1.976836 0.130804 0.525946
10 1 0 -3.222069 1.585549 0.203821
11 1 0 -2.081743 2.539646 -0.738640
12 1 0 -1.766733 2.233484 0.962776
13 1 0 -1.824179 0.137948 -1.239435
14 8 0 -0.378576 -2.430028 -0.463720
15 1 0 1.650756 0.504375 1.488460
16 8 0 2.737395 1.150916 -0.049564
17 1 0 2.582945 -0.758031 0.698510
18 1 0 1.101962 -0.646479 -1.265775
19 1 0 3.005200 0.898914 -0.922537
20 1 0 0.370431 -1.764410 1.241223
21 1 0 -0.810758 -2.137737 -1.255078
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9629970 1.3829727 0.9204178
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 505.7959368715 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.11D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999850 0.004786 -0.003360 0.016298 Ang= 1.98 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749338019 A.U. after 11 cycles
NFock= 11 Conv=0.99D-08 -V/T= 2.0012
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 -0.000670440 -0.000318938 0.000158584
2 6 0.000246203 -0.000122488 0.000000029
3 6 -0.000066091 0.000098446 -0.000214608
4 6 -0.000360239 0.000264456 -0.000295029
5 8 0.001055399 0.000156440 0.000117717
6 6 -0.000056280 -0.000075693 -0.000052619
7 1 0.000065800 0.000002406 0.000010250
8 1 0.000060727 0.000000760 -0.000000111
9 6 -0.000250938 -0.000205789 -0.000213105
10 1 -0.000022371 -0.000026203 0.000016299
11 1 0.000005352 0.000003748 -0.000007735
12 1 -0.000011175 -0.000011058 0.000010937
13 1 -0.000046396 0.000145243 0.000006973
14 8 -0.000017746 0.000040805 0.000173794
15 1 -0.000016124 -0.000064148 -0.000124473
16 8 0.000263632 0.000130172 0.000028879
17 1 -0.000002893 0.000008529 0.000051298
18 1 0.000012491 -0.000102181 0.000228327
19 1 -0.000055407 0.000031093 0.000087059
20 1 -0.000104287 0.000022165 0.000046613
21 1 -0.000029217 0.000022236 -0.000029081
-------------------------------------------------------------------
Cartesian Forces: Max 0.001055399 RMS 0.000202324
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000255720 RMS 0.000084713
Search for a local minimum.
Step number 24 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 15 16 17 18
19 20 21 22 23
24
DE= 7.33D-05 DEPred=-6.40D-05 R=-1.15D+00
Trust test=-1.15D+00 RLast= 4.87D-01 DXMaxT set to 3.57D-01
ITU= -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1
ITU= 1 0 1 0
Eigenvalues --- 0.00021 0.00175 0.00301 0.00318 0.00398
Eigenvalues --- 0.00995 0.02331 0.03106 0.04349 0.04396
Eigenvalues --- 0.05069 0.05416 0.05582 0.05637 0.05806
Eigenvalues --- 0.05865 0.06093 0.06182 0.06807 0.07451
Eigenvalues --- 0.07737 0.08338 0.09569 0.11934 0.12527
Eigenvalues --- 0.14320 0.14615 0.15908 0.16008 0.16151
Eigenvalues --- 0.16322 0.16544 0.16744 0.19967 0.22488
Eigenvalues --- 0.23523 0.25862 0.27274 0.28233 0.29463
Eigenvalues --- 0.29926 0.32376 0.33396 0.33570 0.33725
Eigenvalues --- 0.33839 0.33910 0.33935 0.34025 0.34552
Eigenvalues --- 0.34708 0.35109 0.37297 0.42362 0.43468
Eigenvalues --- 0.48234 0.55329
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15
RFO step: Lambda=-1.31643665D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 2 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.18988 0.47677 0.00000 0.33334 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.08813865 RMS(Int)= 0.00350313
Iteration 2 RMS(Cart)= 0.00679604 RMS(Int)= 0.00058863
Iteration 3 RMS(Cart)= 0.00002922 RMS(Int)= 0.00058845
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058845
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88455 -0.00004 0.00050 -0.00070 0.00055 2.88510
R2 2.66308 -0.00019 -0.00425 -0.00041 -0.00443 2.65865
R3 2.86322 -0.00008 -0.00143 0.00053 -0.00090 2.86232
R4 2.06422 0.00008 0.00166 -0.00006 0.00160 2.06581
R5 2.88997 -0.00009 0.00372 -0.00001 0.00396 2.89392
R6 2.05229 0.00007 -0.00076 0.00098 0.00022 2.05251
R7 2.04683 -0.00002 0.00009 0.00035 0.00043 2.04726
R8 2.92176 0.00008 0.00516 0.00338 0.00787 2.92963
R9 2.65361 0.00010 0.00162 -0.00216 -0.00054 2.65308
R10 2.04303 -0.00002 0.00014 0.00007 0.00021 2.04325
R11 2.65897 -0.00007 -0.00415 -0.00076 -0.00549 2.65349
R12 2.87321 -0.00001 -0.00147 -0.00087 -0.00234 2.87087
R13 2.05913 0.00001 0.00124 0.00092 0.00215 2.06129
R14 2.05175 -0.00002 -0.00027 0.00006 -0.00021 2.05154
R15 2.04809 0.00000 -0.00013 0.00017 0.00005 2.04813
R16 2.04928 -0.00001 -0.00002 -0.00000 -0.00002 2.04927
R17 2.04607 -0.00006 -0.00012 -0.00039 -0.00051 2.04556
R18 2.63906 -0.00017 -0.00075 0.00114 0.00039 2.63945
R19 2.05900 0.00004 0.00018 -0.00068 -0.00050 2.05849
R20 1.79122 0.00004 0.00168 -0.00187 -0.00019 1.79103
R21 1.79007 0.00002 0.00015 -0.00027 -0.00012 1.78994
A1 1.80964 0.00007 -0.00717 -0.00443 -0.01241 1.79722
A2 2.02521 0.00000 0.00397 -0.00085 0.00374 2.02895
A3 1.91484 0.00004 -0.00214 0.00390 0.00157 1.91641
A4 1.90542 -0.00020 -0.00081 0.00128 0.00083 1.90624
A5 1.90350 0.00015 0.00431 -0.00096 0.00347 1.90697
A6 1.90102 -0.00005 0.00170 0.00079 0.00232 1.90334
A7 1.79027 -0.00008 -0.00360 0.00578 0.00084 1.79111
A8 1.90796 0.00002 0.00076 -0.00868 -0.00762 1.90034
A9 1.99475 0.00003 0.00154 0.00536 0.00738 2.00213
A10 1.92219 0.00009 0.00345 -0.00515 -0.00140 1.92079
A11 1.95240 -0.00003 -0.00343 0.00487 0.00190 1.95430
A12 1.89420 -0.00003 0.00125 -0.00245 -0.00142 1.89278
A13 1.79023 -0.00007 0.00117 0.00310 0.00207 1.79231
A14 1.97822 0.00003 0.00260 0.00787 0.01115 1.98937
A15 1.95622 0.00001 -0.00127 -0.00568 -0.00625 1.94996
A16 1.96580 0.00012 0.00202 -0.00203 0.00069 1.96649
A17 1.95082 0.00001 -0.00266 -0.00085 -0.00287 1.94796
A18 1.82726 -0.00008 -0.00186 -0.00247 -0.00481 1.82245
A19 1.86524 0.00004 -0.00143 0.00114 -0.00260 1.86263
A20 1.97535 0.00009 0.00196 0.00247 0.00558 1.98093
A21 1.89590 -0.00002 -0.00461 -0.00369 -0.00808 1.88783
A22 1.91697 -0.00016 -0.00119 -0.00189 -0.00219 1.91478
A23 1.90613 0.00014 0.00498 0.00085 0.00636 1.91249
A24 1.90305 -0.00007 0.00043 0.00109 0.00101 1.90406
A25 1.93644 -0.00013 -0.01577 -0.00737 -0.02667 1.90976
A26 1.93026 -0.00004 0.00027 -0.00020 0.00007 1.93033
A27 1.92647 0.00002 -0.00015 0.00009 -0.00007 1.92640
A28 1.92437 -0.00002 -0.00030 -0.00025 -0.00055 1.92382
A29 1.89308 0.00001 0.00048 -0.00011 0.00037 1.89345
A30 1.89898 0.00003 -0.00040 0.00004 -0.00036 1.89862
A31 1.88978 0.00000 0.00012 0.00044 0.00056 1.89034
A32 1.91141 -0.00003 -0.00359 -0.00256 -0.00615 1.90526
A33 1.98015 0.00018 0.00122 0.00009 0.00131 1.98145
A34 1.89566 -0.00003 0.00006 0.00130 0.00136 1.89702
A35 1.85285 -0.00015 -0.00024 0.00054 0.00030 1.85315
A36 1.88409 0.00004 0.00064 0.00099 0.00163 1.88572
A37 1.93713 -0.00001 0.00177 -0.00039 0.00138 1.93851
A38 1.92225 0.00001 -0.00062 -0.00030 -0.00092 1.92133
A39 1.91710 -0.00018 -0.00080 -0.00185 -0.00266 1.91444
D1 -0.64023 -0.00024 -0.02387 -0.00078 -0.02436 -0.66459
D2 1.39946 -0.00017 -0.02143 -0.00746 -0.02878 1.37069
D3 -2.75706 -0.00017 -0.01815 -0.01343 -0.03124 -2.78831
D4 -2.72901 -0.00005 -0.02003 0.00120 -0.01878 -2.74779
D5 -0.68931 0.00002 -0.01759 -0.00547 -0.02320 -0.71251
D6 1.43735 0.00002 -0.01431 -0.01144 -0.02566 1.41168
D7 1.39096 -0.00002 -0.02356 -0.00245 -0.02610 1.36486
D8 -2.85252 0.00005 -0.02112 -0.00912 -0.03052 -2.88304
D9 -0.72587 0.00005 -0.01784 -0.01509 -0.03298 -0.75885
D10 0.54344 0.00026 0.07992 0.04752 0.12663 0.67007
D11 2.71218 0.00020 0.08000 0.04459 0.12425 2.83643
D12 -1.49572 0.00011 0.08413 0.04573 0.12961 -1.36611
D13 -1.11553 -0.00002 -0.00258 -0.00046 -0.00320 -1.11873
D14 3.07263 -0.00002 -0.00325 -0.00025 -0.00366 3.06897
D15 0.98549 -0.00003 -0.00311 -0.00069 -0.00396 0.98153
D16 3.13165 0.00003 0.00468 0.00484 0.00973 3.14138
D17 1.03662 0.00003 0.00401 0.00505 0.00927 1.04590
D18 -1.05051 0.00002 0.00416 0.00460 0.00898 -1.04154
D19 1.05482 -0.00001 -0.00107 0.00479 0.00367 1.05850
D20 -1.04020 -0.00001 -0.00174 0.00500 0.00321 -1.03699
D21 -3.12734 -0.00001 -0.00159 0.00455 0.00292 -3.12443
D22 0.50040 0.00006 -0.03491 -0.04125 -0.07622 0.42418
D23 -1.62389 -0.00005 -0.03951 -0.04495 -0.08441 -1.70830
D24 2.59553 0.00004 -0.03799 -0.04320 -0.08145 2.51408
D25 -1.52909 0.00005 -0.03539 -0.03206 -0.06731 -1.59640
D26 2.62980 -0.00006 -0.03999 -0.03577 -0.07551 2.55429
D27 0.56603 0.00002 -0.03847 -0.03401 -0.07254 0.49349
D28 2.64599 0.00004 -0.03705 -0.02866 -0.06582 2.58017
D29 0.52170 -0.00007 -0.04165 -0.03237 -0.07401 0.44768
D30 -1.54207 0.00001 -0.04013 -0.03061 -0.07105 -1.61312
D31 -0.20032 0.00004 0.08059 0.07042 0.15086 -0.04947
D32 1.91211 -0.00008 0.07933 0.07034 0.14975 2.06186
D33 -2.25488 -0.00013 0.07791 0.07073 0.14895 -2.10592
D34 1.93243 0.00009 0.08554 0.08080 0.16601 2.09844
D35 -2.23832 -0.00003 0.08428 0.08072 0.16490 -2.07342
D36 -0.12213 -0.00008 0.08285 0.08111 0.16411 0.04198
D37 -2.29919 0.00007 0.08271 0.07572 0.15843 -2.14076
D38 -0.18675 -0.00005 0.08144 0.07564 0.15732 -0.02943
D39 1.92944 -0.00010 0.08002 0.07603 0.15653 2.08597
D40 1.00341 0.00001 -0.01628 -0.01691 -0.03409 0.96932
D41 -1.01942 -0.00000 -0.02093 -0.02480 -0.04482 -1.06425
D42 3.14047 -0.00002 -0.01760 -0.02100 -0.03860 3.10187
D43 -0.21619 -0.00018 -0.10165 -0.07546 -0.17647 -0.39266
D44 -2.36533 -0.00022 -0.10243 -0.07805 -0.18033 -2.54566
D45 1.83164 -0.00011 -0.10529 -0.07876 -0.18413 1.64751
D46 -1.01896 -0.00004 -0.01611 -0.02559 -0.04096 -1.05992
D47 -3.08547 0.00005 -0.01413 -0.02458 -0.03796 -3.12344
D48 1.03479 -0.00003 -0.01734 -0.02511 -0.04170 0.99309
D49 1.06397 -0.00004 -0.01747 -0.02385 -0.04214 1.02183
D50 -1.00254 0.00005 -0.01549 -0.02284 -0.03915 -1.04169
D51 3.11772 -0.00003 -0.01870 -0.02336 -0.04288 3.07484
D52 -3.13112 -0.00002 -0.01185 -0.02329 -0.03507 3.11700
D53 1.08556 0.00007 -0.00987 -0.02228 -0.03208 1.05348
D54 -1.07737 -0.00001 -0.01307 -0.02280 -0.03581 -1.11318
D55 -0.97918 -0.00006 -0.05202 -0.04196 -0.09398 -1.07315
D56 -3.07919 -0.00002 -0.04813 -0.03920 -0.08733 3.11667
D57 1.16099 0.00002 -0.04968 -0.04049 -0.09017 1.07082
Item Value Threshold Converged?
Maximum Force 0.000256 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.340095 0.001800 NO
RMS Displacement 0.087103 0.001200 NO
Predicted change in Energy=-8.995036D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.218821 -5.067177 1.923935
2 6 0 7.449150 -4.713800 3.391237
3 6 0 6.895563 -5.940579 4.121811
4 6 0 7.009301 -7.055189 3.050308
5 8 0 7.497711 -6.445560 1.883480
6 6 0 8.095091 -4.351390 0.916938
7 1 0 8.517161 -4.625540 3.568054
8 1 0 6.970875 -3.797942 3.717025
9 6 0 7.928659 -8.194386 3.456488
10 1 0 7.897624 -3.283943 0.929328
11 1 0 7.903816 -4.724692 -0.082430
12 1 0 9.141976 -4.515513 1.147316
13 1 0 6.169663 -4.903746 1.663926
14 8 0 5.584421 -5.778368 4.596852
15 1 0 8.926267 -7.806019 3.616734
16 8 0 8.049638 -9.187763 2.482096
17 1 0 7.573395 -8.610836 4.398268
18 1 0 6.010237 -7.451750 2.864779
19 1 0 7.202705 -9.579017 2.318361
20 1 0 7.474440 -6.175913 5.004193
21 1 0 5.008486 -5.532877 3.885301
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526728 0.000000
3 C 2.387045 1.531399 0.000000
4 C 2.294517 2.406616 1.550294 0.000000
5 O 1.406896 2.296667 2.372280 1.404165 0.000000
6 C 1.514676 2.582777 3.773009 3.611196 2.382565
7 H 2.140994 1.086141 2.159989 2.906010 2.681331
8 H 2.210792 1.083365 2.181837 3.325003 3.263329
9 C 3.554156 3.514067 2.567020 1.519200 2.391330
10 H 2.151730 2.882120 4.272446 4.417010 3.326584
11 H 2.147560 3.503312 4.491168 4.005673 2.644071
12 H 2.146158 2.817828 3.990589 3.823563 2.640194
13 H 1.093182 2.157955 2.764625 2.693651 2.046731
14 O 3.212715 2.462524 1.403947 2.460153 3.386474
15 H 3.644475 3.434318 2.803343 2.135262 2.625983
16 O 4.240405 4.604722 3.816380 2.439884 2.860531
17 H 4.336538 4.026964 2.768783 2.134299 3.319383
18 H 2.834088 3.137515 2.155822 1.090785 2.046448
19 H 4.529077 4.988199 4.072469 2.634931 3.177216
20 H 3.283690 2.177163 1.081240 2.192521 3.132427
21 H 2.991557 2.621417 1.945049 2.649134 3.322126
6 7 8 9 10
6 C 0.000000
7 H 2.698466 0.000000
8 H 3.067678 1.760145 0.000000
9 C 4.609298 3.618762 4.507100 0.000000
10 H 1.085629 3.024332 2.982334 5.522676 0.000000
11 H 1.083825 3.702979 4.020584 4.956141 1.760526
12 H 1.084425 2.502493 3.439765 4.509825 1.764283
13 H 2.137841 3.035432 2.465757 4.139524 2.479768
14 O 4.677766 3.314875 2.572632 3.554296 5.002379
15 H 4.462535 3.207052 4.460750 1.082465 5.359984
16 O 5.083531 4.712935 5.633732 1.396736 6.106496
17 H 5.525822 4.178819 4.898068 1.089309 6.365097
18 H 4.213424 3.842750 3.872914 2.140554 4.967779
19 H 5.485292 5.275079 5.952380 1.933791 6.483848
20 H 4.518821 2.356569 2.750477 2.583784 5.014689
21 H 4.442322 3.637953 2.624745 3.974282 4.705593
11 12 13 14 15
11 H 0.000000
12 H 1.757575 0.000000
13 H 2.467612 3.041752 0.000000
14 O 5.327805 5.113735 3.116011 0.000000
15 H 4.921767 4.119707 4.453708 4.029880 0.000000
16 O 5.149472 4.980438 4.749369 4.708870 1.991256
17 H 5.940366 5.459011 4.815558 3.466746 1.757495
18 H 4.439430 4.623739 2.821310 2.445731 3.032190
19 H 5.460753 5.547179 4.832558 4.717552 2.792842
20 H 5.306989 4.518086 3.805027 1.973864 2.586521
21 H 4.977850 5.061356 2.584307 0.947772 4.537435
16 17 18 19 20
16 O 0.000000
17 H 2.057028 0.000000
18 H 2.705428 2.477606 0.000000
19 H 0.947198 2.323962 2.499163 0.000000
20 H 3.970272 2.511133 2.889419 4.343806 0.000000
21 H 4.957396 4.039273 2.393124 4.862216 2.783225
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.434830 0.509369 -0.324501
2 6 0 -1.406237 -0.639340 0.680760
3 6 0 -0.070877 -1.322005 0.370974
4 6 0 0.753169 -0.180003 -0.277247
5 8 0 -0.094709 0.936635 -0.354071
6 6 0 -2.325023 1.683827 0.025427
7 1 0 -1.389423 -0.226894 1.685402
8 1 0 -2.239966 -1.327128 0.606434
9 6 0 2.006135 0.180770 0.502425
10 1 0 -3.366435 1.378508 0.054238
11 1 0 -2.217999 2.471202 -0.711637
12 1 0 -2.051954 2.085442 0.995023
13 1 0 -1.714583 0.131087 -1.311257
14 8 0 -0.184621 -2.446948 -0.461272
15 1 0 1.724444 0.515915 1.492404
16 8 0 2.736896 1.225121 -0.068707
17 1 0 2.619442 -0.712960 0.610568
18 1 0 1.036545 -0.493633 -1.282805
19 1 0 3.028873 0.974326 -0.934176
20 1 0 0.404299 -1.696882 1.266940
21 1 0 -0.627790 -2.213151 -1.265767
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9912879 1.3525082 0.8994009
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 504.5762191789 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.08D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999677 -0.007027 0.005006 -0.023896 Ang= -2.91 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749446474 A.U. after 12 cycles
NFock= 12 Conv=0.34D-08 -V/T= 2.0012
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 0.000354702 0.000277549 -0.000217684
2 6 0.000182755 0.000423090 0.000043692
3 6 0.000393286 -0.000361492 0.000265794
4 6 0.000210110 -0.000317987 0.000253734
5 8 -0.000753943 -0.000178364 -0.000006435
6 6 -0.000010845 -0.000050332 0.000139155
7 1 -0.000297092 0.000164485 0.000110355
8 1 -0.000230183 -0.000022316 -0.000123692
9 6 0.000050886 0.000186957 -0.000032764
10 1 0.000019542 -0.000010470 0.000008859
11 1 0.000017939 0.000003930 0.000009500
12 1 0.000014749 0.000030785 -0.000035121
13 1 0.000078146 -0.000098027 0.000092798
14 8 0.000161274 0.000025674 -0.000078111
15 1 -0.000029167 -0.000061685 0.000023143
16 8 -0.000091885 -0.000087585 0.000245685
17 1 0.000008151 0.000038772 0.000035671
18 1 -0.000098331 0.000029066 -0.000250416
19 1 -0.000051471 0.000042551 -0.000215954
20 1 0.000169782 -0.000031390 -0.000082879
21 1 -0.000098406 -0.000003210 -0.000185329
-------------------------------------------------------------------
Cartesian Forces: Max 0.000753943 RMS 0.000188453
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000285519 RMS 0.000114020
Search for a local minimum.
Step number 25 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 21 23 24 25
DE= -1.08D-04 DEPred=-9.00D-05 R= 1.21D+00
TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 6.0000D-01 2.0578D+00
Trust test= 1.21D+00 RLast= 6.86D-01 DXMaxT set to 6.00D-01
ITU= 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1
ITU= 1 1 0 1 0
Eigenvalues --- 0.00019 0.00198 0.00263 0.00318 0.00406
Eigenvalues --- 0.00893 0.02538 0.03098 0.04332 0.04386
Eigenvalues --- 0.05116 0.05387 0.05580 0.05628 0.05671
Eigenvalues --- 0.05868 0.06103 0.06227 0.06789 0.07377
Eigenvalues --- 0.07756 0.08372 0.09595 0.11868 0.12536
Eigenvalues --- 0.14317 0.14503 0.15825 0.16001 0.16176
Eigenvalues --- 0.16282 0.16571 0.16762 0.19841 0.22518
Eigenvalues --- 0.23762 0.25803 0.27265 0.28167 0.29379
Eigenvalues --- 0.29940 0.31883 0.33341 0.33539 0.33722
Eigenvalues --- 0.33848 0.33917 0.33935 0.34031 0.34581
Eigenvalues --- 0.34827 0.35114 0.36617 0.42415 0.44046
Eigenvalues --- 0.48156 0.54621
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16
RFO step: Lambda=-3.23414899D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.82067 -1.34622 -1.07588 1.92233 -0.32090
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01316077 RMS(Int)= 0.00046028
Iteration 2 RMS(Cart)= 0.00024725 RMS(Int)= 0.00044658
Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00044658
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88510 0.00005 -0.00014 0.00071 -0.00001 2.88509
R2 2.65865 0.00022 0.00215 -0.00078 0.00125 2.65990
R3 2.86232 -0.00007 0.00049 -0.00055 -0.00006 2.86226
R4 2.06581 -0.00011 -0.00069 0.00004 -0.00065 2.06517
R5 2.89392 0.00019 -0.00110 0.00109 -0.00025 2.89368
R6 2.05251 -0.00026 0.00046 -0.00086 -0.00040 2.05211
R7 2.04726 0.00005 -0.00005 0.00007 0.00002 2.04728
R8 2.92963 -0.00005 -0.00221 0.00006 -0.00168 2.92795
R9 2.65308 -0.00015 -0.00076 0.00045 -0.00031 2.65277
R10 2.04325 0.00003 -0.00003 0.00007 0.00004 2.04329
R11 2.65349 -0.00004 0.00121 -0.00105 0.00063 2.65412
R12 2.87087 -0.00014 0.00090 -0.00122 -0.00033 2.87055
R13 2.06129 0.00012 -0.00028 0.00030 0.00002 2.06130
R14 2.05154 -0.00001 0.00006 -0.00004 0.00002 2.05156
R15 2.04813 -0.00001 0.00006 -0.00005 0.00001 2.04814
R16 2.04927 0.00000 -0.00001 0.00001 0.00001 2.04928
R17 2.04556 -0.00005 -0.00033 0.00039 0.00006 2.04562
R18 2.63945 -0.00000 0.00030 -0.00048 -0.00019 2.63926
R19 2.05849 0.00001 -0.00003 0.00017 0.00013 2.05863
R20 1.79103 0.00020 -0.00074 0.00087 0.00013 1.79116
R21 1.78994 0.00007 -0.00023 0.00050 0.00028 1.79022
A1 1.79722 0.00010 0.00243 0.00158 0.00466 1.80188
A2 2.02895 -0.00011 -0.00195 0.00072 -0.00174 2.02720
A3 1.91641 -0.00007 0.00156 -0.00245 -0.00074 1.91567
A4 1.90624 0.00013 0.00105 -0.00105 -0.00027 1.90597
A5 1.90697 -0.00019 -0.00306 0.00137 -0.00179 1.90518
A6 1.90334 0.00013 -0.00015 0.00000 -0.00001 1.90333
A7 1.79111 -0.00019 0.00185 -0.00065 0.00219 1.79331
A8 1.90034 0.00016 -0.00113 0.00407 0.00270 1.90304
A9 2.00213 -0.00005 -0.00040 -0.00257 -0.00332 1.99881
A10 1.92079 -0.00003 -0.00110 0.00133 -0.00000 1.92079
A11 1.95430 0.00015 0.00207 -0.00307 -0.00134 1.95296
A12 1.89278 -0.00003 -0.00127 0.00109 -0.00001 1.89277
A13 1.79231 0.00029 0.00014 -0.00015 0.00158 1.79389
A14 1.98937 -0.00021 0.00087 -0.00328 -0.00285 1.98652
A15 1.94996 -0.00002 -0.00051 0.00101 -0.00003 1.94993
A16 1.96649 -0.00026 -0.00246 0.00158 -0.00143 1.96506
A17 1.94796 0.00000 0.00076 0.00011 0.00042 1.94838
A18 1.82245 0.00019 0.00111 0.00073 0.00219 1.82464
A19 1.86263 -0.00016 -0.00128 0.00122 0.00167 1.86430
A20 1.98093 0.00001 0.00072 -0.00176 -0.00190 1.97903
A21 1.88783 0.00006 0.00088 0.00059 0.00129 1.88912
A22 1.91478 0.00025 0.00255 -0.00055 0.00137 1.91615
A23 1.91249 -0.00011 -0.00296 0.00090 -0.00250 1.90999
A24 1.90406 -0.00006 -0.00009 -0.00028 0.00001 1.90408
A25 1.90976 0.00012 0.00480 -0.00095 0.00661 1.91638
A26 1.93033 -0.00001 -0.00014 -0.00011 -0.00025 1.93008
A27 1.92640 0.00001 -0.00002 0.00033 0.00031 1.92671
A28 1.92382 0.00006 0.00028 -0.00009 0.00019 1.92401
A29 1.89345 0.00000 -0.00013 0.00011 -0.00002 1.89343
A30 1.89862 -0.00003 0.00002 -0.00010 -0.00008 1.89853
A31 1.89034 -0.00003 -0.00001 -0.00013 -0.00014 1.89019
A32 1.90526 0.00015 0.00100 0.00056 0.00156 1.90682
A33 1.98145 -0.00011 0.00031 -0.00036 -0.00005 1.98140
A34 1.89702 -0.00008 0.00066 -0.00191 -0.00125 1.89577
A35 1.85315 0.00001 -0.00162 0.00192 0.00031 1.85346
A36 1.88572 -0.00004 -0.00039 0.00023 -0.00016 1.88556
A37 1.93851 0.00006 -0.00002 -0.00030 -0.00032 1.93819
A38 1.92133 -0.00007 -0.00017 -0.00032 -0.00049 1.92084
A39 1.91444 0.00018 -0.00073 0.00174 0.00100 1.91545
D1 -0.66459 0.00026 0.01332 0.00164 0.01477 -0.64982
D2 1.37069 0.00019 0.01253 0.00455 0.01701 1.38770
D3 -2.78831 0.00023 0.00972 0.00727 0.01674 -2.77156
D4 -2.74779 0.00009 0.01137 0.00145 0.01282 -2.73497
D5 -0.71251 0.00002 0.01059 0.00436 0.01505 -0.69745
D6 1.41168 0.00006 0.00778 0.00708 0.01479 1.42647
D7 1.36486 0.00006 0.01173 0.00296 0.01479 1.37966
D8 -2.88304 -0.00001 0.01095 0.00587 0.01703 -2.86601
D9 -0.75885 0.00003 0.00813 0.00859 0.01676 -0.74209
D10 0.67007 -0.00009 -0.02846 -0.00032 -0.02811 0.64196
D11 2.83643 -0.00010 -0.02879 0.00089 -0.02761 2.80883
D12 -1.36611 0.00002 -0.03015 0.00109 -0.02884 -1.39495
D13 -1.11873 0.00007 0.00165 0.00061 0.00239 -1.11634
D14 3.06897 0.00007 0.00192 0.00033 0.00238 3.07135
D15 0.98153 0.00007 0.00177 0.00035 0.00225 0.98378
D16 3.14138 -0.00007 -0.00099 -0.00111 -0.00228 3.13911
D17 1.04590 -0.00007 -0.00072 -0.00139 -0.00229 1.04361
D18 -1.04154 -0.00008 -0.00088 -0.00137 -0.00242 -1.04396
D19 1.05850 0.00001 0.00218 -0.00216 0.00006 1.05856
D20 -1.03699 0.00001 0.00244 -0.00243 0.00005 -1.03694
D21 -3.12443 0.00000 0.00229 -0.00242 -0.00008 -3.12451
D22 0.42418 -0.00014 0.00559 -0.00271 0.00290 0.42708
D23 -1.70830 0.00010 0.00798 -0.00276 0.00515 -1.70316
D24 2.51408 0.00002 0.00633 -0.00217 0.00431 2.51839
D25 -1.59640 -0.00020 0.00638 -0.00761 -0.00133 -1.59773
D26 2.55429 0.00004 0.00877 -0.00766 0.00092 2.55521
D27 0.49349 -0.00005 0.00712 -0.00707 0.00008 0.49358
D28 2.58017 -0.00024 0.00735 -0.00786 -0.00042 2.57975
D29 0.44768 0.00001 0.00974 -0.00791 0.00182 0.44951
D30 -1.61312 -0.00008 0.00809 -0.00732 0.00099 -1.61213
D31 -0.04947 0.00004 -0.02141 0.00217 -0.01919 -0.06866
D32 2.06186 0.00025 -0.01866 0.00125 -0.01750 2.04436
D33 -2.10592 0.00022 -0.01770 0.00017 -0.01780 -2.12373
D34 2.09844 -0.00018 -0.02157 -0.00103 -0.02240 2.07604
D35 -2.07342 0.00003 -0.01881 -0.00196 -0.02071 -2.09413
D36 0.04198 0.00001 -0.01786 -0.00303 -0.02101 0.02097
D37 -2.14076 -0.00010 -0.02126 0.00101 -0.02028 -2.16104
D38 -0.02943 0.00011 -0.01851 0.00008 -0.01860 -0.04802
D39 2.08597 0.00008 -0.01755 -0.00099 -0.01890 2.06707
D40 0.96932 0.00005 0.00807 0.00084 0.00956 0.97888
D41 -1.06425 0.00001 0.00896 0.00216 0.01048 -1.05377
D42 3.10187 0.00003 0.00868 0.00068 0.00935 3.11122
D43 -0.39266 0.00008 0.03148 -0.00098 0.03002 -0.36263
D44 -2.54566 0.00002 0.02988 0.00072 0.03048 -2.51517
D45 1.64751 0.00001 0.03027 0.00085 0.03117 1.67868
D46 -1.05992 0.00003 -0.00022 0.00438 0.00359 -1.05633
D47 -3.12344 -0.00002 0.00094 0.00180 0.00217 -3.12127
D48 0.99309 0.00003 0.00025 0.00389 0.00357 0.99666
D49 1.02183 0.00001 0.00039 0.00440 0.00541 1.02724
D50 -1.04169 -0.00005 0.00155 0.00182 0.00400 -1.03769
D51 3.07484 0.00001 0.00086 0.00390 0.00539 3.08023
D52 3.11700 -0.00001 -0.00175 0.00500 0.00319 3.12019
D53 1.05348 -0.00007 -0.00059 0.00242 0.00177 1.05525
D54 -1.11318 -0.00001 -0.00128 0.00450 0.00317 -1.11001
D55 -1.07315 0.00020 0.01977 0.00305 0.02282 -1.05034
D56 3.11667 0.00006 0.01943 0.00128 0.02071 3.13738
D57 1.07082 0.00006 0.02085 0.00004 0.02089 1.09171
Item Value Threshold Converged?
Maximum Force 0.000286 0.000450 YES
RMS Force 0.000114 0.000300 YES
Maximum Displacement 0.062126 0.001800 NO
RMS Displacement 0.013208 0.001200 NO
Predicted change in Energy=-1.606156D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.211773 -5.064717 1.923965
2 6 0 7.446741 -4.716521 3.391765
3 6 0 6.891165 -5.941914 4.122882
4 6 0 7.000457 -7.057832 3.053567
5 8 0 7.464836 -6.448523 1.876405
6 6 0 8.101249 -4.360783 0.920243
7 1 0 8.514655 -4.629855 3.568664
8 1 0 6.969658 -3.800378 3.718535
9 6 0 7.936445 -8.185751 3.452526
10 1 0 7.922245 -3.290126 0.936477
11 1 0 7.904579 -4.726937 -0.080726
12 1 0 9.144973 -4.543742 1.150792
13 1 0 6.166182 -4.882176 1.663747
14 8 0 5.579869 -5.774099 4.595061
15 1 0 8.931848 -7.787521 3.602125
16 8 0 8.057029 -9.180582 2.479713
17 1 0 7.594474 -8.603241 4.398836
18 1 0 6.003254 -7.465354 2.882269
19 1 0 7.209151 -9.568238 2.311519
20 1 0 7.469522 -6.177588 5.005543
21 1 0 5.004896 -5.536122 3.880095
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526725 0.000000
3 C 2.389037 1.531269 0.000000
4 C 2.300687 2.407341 1.549404 0.000000
5 O 1.407558 2.301407 2.373270 1.404499 0.000000
6 C 1.514645 2.581347 3.771097 3.610664 2.382840
7 H 2.142812 1.085930 2.159717 2.907439 2.696927
8 H 2.208541 1.083376 2.180787 3.324777 3.263635
9 C 3.550000 3.504149 2.564526 1.519027 2.392600
10 H 2.151529 2.879088 4.271801 4.418979 3.326884
11 H 2.147757 3.502559 4.491491 4.009277 2.643406
12 H 2.146270 2.817056 3.983447 3.813155 2.641508
13 H 1.092838 2.157156 2.774164 2.713133 2.045768
14 O 3.209531 2.460001 1.403785 2.458097 3.376246
15 H 3.631603 3.417724 2.800329 2.136266 2.631188
16 O 4.238355 4.596970 3.814212 2.439615 2.859864
17 H 4.335043 4.017787 2.766489 2.133282 3.319981
18 H 2.853406 3.146320 2.156009 1.090793 2.044977
19 H 4.520166 4.976197 4.066002 2.626085 3.160272
20 H 3.286493 2.177043 1.081263 2.192046 3.140849
21 H 2.986465 2.621607 1.944640 2.642160 3.301296
6 7 8 9 10
6 C 0.000000
7 H 2.693964 0.000000
8 H 3.070015 1.759974 0.000000
9 C 4.590207 3.604472 4.498548 0.000000
10 H 1.085639 3.012347 2.984565 5.504349 0.000000
11 H 1.083829 3.701306 4.020817 4.944520 1.760523
12 H 1.084430 2.500165 3.446432 4.474679 1.764242
13 H 2.137553 3.034420 2.457237 4.152971 2.479376
14 O 4.675372 3.312968 2.568148 3.560183 5.004207
15 H 4.430003 3.185283 4.445340 1.082494 5.324617
16 O 5.066001 4.701527 5.627047 1.396637 6.090749
17 H 5.509618 4.162177 4.890880 1.089378 6.350163
18 H 4.229598 3.849459 3.881408 2.140419 4.990107
19 H 5.463431 5.260454 5.941823 1.934456 6.466370
20 H 4.515478 2.356353 2.749069 2.581201 5.009960
21 H 4.441796 3.638231 2.626633 3.974586 4.713843
11 12 13 14 15
11 H 0.000000
12 H 1.757491 0.000000
13 H 2.467653 3.041522 0.000000
14 O 5.325768 5.107518 3.119598 0.000000
15 H 4.897535 4.071432 4.455025 4.034297 0.000000
16 O 5.139460 4.944688 4.766277 4.713295 1.991416
17 H 5.931979 5.425253 4.833948 3.478676 1.757475
18 H 4.460192 4.626471 2.860795 2.444024 3.032927
19 H 5.444690 5.508198 4.844230 4.718539 2.793617
20 H 5.306957 4.509512 3.813711 1.975371 2.588409
21 H 4.975042 5.057089 2.586199 0.947842 4.535087
16 17 18 19 20
16 O 0.000000
17 H 2.056772 0.000000
18 H 2.705929 2.475226 0.000000
19 H 0.947345 2.331648 2.490394 0.000000
20 H 3.967740 2.503498 2.883848 4.338440 0.000000
21 H 4.955671 4.047496 2.390463 4.855628 2.784331
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.434928 0.512335 -0.325469
2 6 0 -1.404649 -0.632147 0.684547
3 6 0 -0.074057 -1.322874 0.372769
4 6 0 0.755686 -0.189372 -0.280954
5 8 0 -0.090955 0.926539 -0.383714
6 6 0 -2.306415 1.697634 0.034706
7 1 0 -1.383118 -0.218262 1.688280
8 1 0 -2.241472 -1.316566 0.613818
9 6 0 1.999583 0.179886 0.508864
10 1 0 -3.350221 1.403165 0.083376
11 1 0 -2.204530 2.480713 -0.707650
12 1 0 -2.012181 2.100762 0.997464
13 1 0 -1.736016 0.132750 -1.305039
14 8 0 -0.200000 -2.447120 -0.458388
15 1 0 1.708444 0.523507 1.493220
16 8 0 2.735947 1.218963 -0.064443
17 1 0 2.611968 -0.712797 0.630715
18 1 0 1.050491 -0.514458 -1.279572
19 1 0 3.021044 0.968258 -0.932389
20 1 0 0.401022 -1.699082 1.268257
21 1 0 -0.636694 -2.207828 -1.264888
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9860621 1.3568071 0.9018818
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 504.6841679727 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.08D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999997 0.000915 -0.000283 0.002083 Ang= 0.26 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749452372 A.U. after 10 cycles
NFock= 10 Conv=0.83D-08 -V/T= 2.0012
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 -0.000260437 -0.000208021 -0.000106780
2 6 0.000438436 0.000105137 0.000022879
3 6 0.000017501 0.000038622 -0.000149031
4 6 -0.000074945 0.000053123 -0.000158190
5 8 0.000296990 0.000117136 0.000227696
6 6 -0.000017556 -0.000034795 -0.000008980
7 1 -0.000078652 0.000155130 0.000043003
8 1 -0.000062852 -0.000043861 -0.000043549
9 6 -0.000157398 -0.000121476 -0.000102896
10 1 0.000009271 0.000000818 -0.000007921
11 1 0.000006727 0.000008760 0.000014913
12 1 0.000004084 0.000005186 -0.000009677
13 1 -0.000046593 0.000040605 0.000045091
14 8 -0.000053663 -0.000008457 0.000258279
15 1 -0.000030834 -0.000041508 -0.000040832
16 8 -0.000003501 -0.000130895 0.000077729
17 1 0.000052986 -0.000003759 0.000045273
18 1 0.000009525 -0.000041857 0.000055944
19 1 0.000071379 0.000125522 -0.000062099
20 1 -0.000057686 -0.000025013 -0.000015733
21 1 -0.000062781 0.000009604 -0.000085119
-------------------------------------------------------------------
Cartesian Forces: Max 0.000438436 RMS 0.000111472
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000213688 RMS 0.000057280
Search for a local minimum.
Step number 26 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 21 22 23 24
25 26
DE= -5.90D-06 DEPred=-1.61D-06 R= 3.67D+00
TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0091D+00 3.4060D-01
Trust test= 3.67D+00 RLast= 1.14D-01 DXMaxT set to 6.00D-01
ITU= 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1
ITU= 1 1 1 0 1 0
Eigenvalues --- 0.00001 0.00189 0.00271 0.00318 0.00394
Eigenvalues --- 0.00556 0.02771 0.03058 0.04280 0.04387
Eigenvalues --- 0.05069 0.05414 0.05583 0.05624 0.05656
Eigenvalues --- 0.05903 0.06107 0.06301 0.06858 0.07625
Eigenvalues --- 0.07773 0.08489 0.09378 0.11893 0.12589
Eigenvalues --- 0.14223 0.14599 0.15872 0.16015 0.16167
Eigenvalues --- 0.16378 0.16513 0.16702 0.19722 0.22200
Eigenvalues --- 0.23361 0.25810 0.27248 0.28408 0.29766
Eigenvalues --- 0.30128 0.32210 0.33504 0.33581 0.33736
Eigenvalues --- 0.33846 0.33917 0.33949 0.34029 0.34572
Eigenvalues --- 0.34722 0.35247 0.37172 0.42400 0.43594
Eigenvalues --- 0.49004 0.55978
Eigenvalue 1 is 1.07D-05 Eigenvector:
D35 D36 D38 D39 D34
1 -0.25101 -0.24867 -0.24606 -0.24372 -0.24343
D37 D32 D33 D45 D31
1 -0.23848 -0.23539 -0.23306 0.23120 -0.22782
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17
RFO step: Lambda=-1.30567023D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: -1.81246 1.96121 -0.97491 -0.82958 3.00000
RFO-DIIS coefs: -0.34425 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.10622049 RMS(Int)= 0.00571847
Iteration 2 RMS(Cart)= 0.01031343 RMS(Int)= 0.00007321
Iteration 3 RMS(Cart)= 0.00004577 RMS(Int)= 0.00006760
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006760
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88509 0.00005 -0.00119 0.00072 -0.00050 2.88459
R2 2.65990 -0.00007 0.00477 -0.00041 0.00451 2.66441
R3 2.86226 -0.00000 0.00138 -0.00048 0.00091 2.86317
R4 2.06517 0.00004 -0.00095 -0.00035 -0.00130 2.06386
R5 2.89368 0.00015 -0.00506 -0.00043 -0.00567 2.88801
R6 2.05211 -0.00006 0.00086 -0.00054 0.00032 2.05243
R7 2.04728 -0.00002 -0.00091 0.00028 -0.00063 2.04666
R8 2.92795 0.00012 -0.00931 0.00023 -0.00913 2.91882
R9 2.65277 0.00017 0.00237 -0.00090 0.00148 2.65424
R10 2.04329 -0.00004 -0.00043 0.00014 -0.00029 2.04300
R11 2.65412 -0.00008 0.00699 -0.00027 0.00687 2.66099
R12 2.87055 0.00006 0.00578 -0.00224 0.00355 2.87409
R13 2.06130 -0.00000 -0.00359 0.00048 -0.00311 2.05819
R14 2.05156 -0.00000 0.00021 -0.00004 0.00017 2.05173
R15 2.04814 -0.00002 -0.00013 0.00010 -0.00003 2.04811
R16 2.04928 0.00000 0.00001 -0.00001 0.00001 2.04928
R17 2.04562 -0.00005 0.00020 0.00031 0.00051 2.04613
R18 2.63926 -0.00000 -0.00057 -0.00027 -0.00085 2.63841
R19 2.05863 0.00002 0.00076 -0.00008 0.00067 2.05930
R20 1.79116 0.00010 0.00053 -0.00017 0.00037 1.79153
R21 1.79022 -0.00010 -0.00066 0.00077 0.00011 1.79033
A1 1.80188 0.00005 0.00876 0.00061 0.00952 1.81140
A2 2.02720 -0.00004 -0.00194 0.00034 -0.00173 2.02548
A3 1.91567 -0.00000 -0.00055 -0.00088 -0.00139 1.91427
A4 1.90597 -0.00004 -0.00006 -0.00106 -0.00114 1.90483
A5 1.90518 0.00001 -0.00249 0.00195 -0.00062 1.90456
A6 1.90333 0.00002 -0.00333 -0.00073 -0.00401 1.89933
A7 1.79331 -0.00014 -0.00771 0.00011 -0.00761 1.78570
A8 1.90304 0.00007 0.00628 0.00113 0.00742 1.91046
A9 1.99881 0.00001 -0.00447 -0.00033 -0.00480 1.99401
A10 1.92079 0.00010 0.00371 -0.00119 0.00251 1.92330
A11 1.95296 0.00001 0.00022 -0.00036 -0.00007 1.95289
A12 1.89277 -0.00005 0.00199 0.00058 0.00254 1.89531
A13 1.79389 0.00004 -0.00691 -0.00074 -0.00778 1.78611
A14 1.98652 0.00001 -0.00940 -0.00333 -0.01263 1.97388
A15 1.94993 0.00001 0.00944 0.00102 0.01046 1.96039
A16 1.96506 -0.00000 0.00091 0.00108 0.00199 1.96705
A17 1.94838 -0.00001 0.00285 0.00191 0.00482 1.95319
A18 1.82464 -0.00004 0.00331 0.00017 0.00345 1.82809
A19 1.86430 -0.00007 -0.00265 0.00157 -0.00100 1.86330
A20 1.97903 0.00017 -0.00336 -0.00129 -0.00471 1.97432
A21 1.88912 -0.00001 0.00958 0.00049 0.01006 1.89918
A22 1.91615 -0.00001 0.00345 -0.00252 0.00092 1.91706
A23 1.90999 0.00005 -0.00578 0.00256 -0.00328 1.90671
A24 1.90408 -0.00013 -0.00136 -0.00057 -0.00191 1.90216
A25 1.91638 0.00005 0.02729 -0.00289 0.02487 1.94125
A26 1.93008 0.00001 0.00063 -0.00062 0.00001 1.93009
A27 1.92671 0.00000 -0.00110 0.00080 -0.00029 1.92641
A28 1.92401 0.00001 0.00076 -0.00036 0.00039 1.92440
A29 1.89343 -0.00001 -0.00033 0.00002 -0.00031 1.89312
A30 1.89853 -0.00001 0.00057 0.00015 0.00073 1.89926
A31 1.89019 -0.00001 -0.00055 0.00002 -0.00053 1.88966
A32 1.90682 0.00003 0.00539 0.00084 0.00622 1.91304
A33 1.98140 0.00003 -0.00078 -0.00080 -0.00158 1.97982
A34 1.89577 0.00000 0.00219 -0.00196 0.00023 1.89600
A35 1.85346 -0.00006 -0.00437 0.00225 -0.00212 1.85134
A36 1.88556 -0.00002 -0.00270 0.00091 -0.00180 1.88377
A37 1.93819 0.00001 0.00012 -0.00100 -0.00088 1.93731
A38 1.92084 -0.00001 0.00225 0.00003 0.00228 1.92312
A39 1.91545 -0.00001 -0.00001 0.00122 0.00121 1.91665
D1 -0.64982 -0.00006 0.00643 -0.00052 0.00596 -0.64386
D2 1.38770 0.00001 0.00952 -0.00134 0.00816 1.39586
D3 -2.77156 0.00001 0.01365 0.00003 0.01370 -2.75787
D4 -2.73497 -0.00003 0.00144 0.00019 0.00168 -2.73329
D5 -0.69745 0.00005 0.00452 -0.00063 0.00387 -0.69358
D6 1.42647 0.00004 0.00866 0.00074 0.00942 1.43588
D7 1.37966 -0.00002 0.00783 0.00165 0.00957 1.38922
D8 -2.86601 0.00005 0.01092 0.00082 0.01176 -2.85425
D9 -0.74209 0.00005 0.01505 0.00220 0.01730 -0.72479
D10 0.64196 0.00014 -0.14065 0.00407 -0.13640 0.50555
D11 2.80883 0.00010 -0.13785 0.00427 -0.13349 2.67534
D12 -1.39495 0.00011 -0.14338 0.00391 -0.13938 -1.53434
D13 -1.11634 0.00001 -0.00023 -0.00000 -0.00020 -1.11654
D14 3.07135 0.00001 0.00049 -0.00015 0.00038 3.07173
D15 0.98378 0.00001 0.00138 -0.00045 0.00098 0.98475
D16 3.13911 -0.00001 -0.01018 -0.00023 -0.01047 3.12864
D17 1.04361 -0.00001 -0.00946 -0.00038 -0.00990 1.03372
D18 -1.04396 -0.00000 -0.00857 -0.00068 -0.00930 -1.05326
D19 1.05856 -0.00000 -0.00517 -0.00153 -0.00669 1.05187
D20 -1.03694 -0.00000 -0.00445 -0.00168 -0.00612 -1.04305
D21 -3.12451 -0.00000 -0.00356 -0.00198 -0.00552 -3.13003
D22 0.42708 0.00002 0.11640 -0.00404 0.11235 0.53943
D23 -1.70316 -0.00001 0.12479 -0.00306 0.12169 -1.58147
D24 2.51839 0.00003 0.12033 -0.00172 0.11856 2.63695
D25 -1.59773 -0.00003 0.11155 -0.00489 0.10670 -1.49103
D26 2.55521 -0.00006 0.11994 -0.00390 0.11604 2.67125
D27 0.49358 -0.00002 0.11548 -0.00256 0.11290 0.60648
D28 2.57975 -0.00005 0.10634 -0.00457 0.10180 2.68155
D29 0.44951 -0.00008 0.11473 -0.00358 0.11115 0.56065
D30 -1.61213 -0.00003 0.11026 -0.00224 0.10801 -1.50412
D31 -0.06866 -0.00000 -0.19983 0.00650 -0.19342 -0.26207
D32 2.04436 0.00004 -0.19941 0.00364 -0.19583 1.84853
D33 -2.12373 -0.00002 -0.19659 0.00243 -0.19423 -2.31796
D34 2.07604 0.00003 -0.21507 0.00259 -0.21253 1.86351
D35 -2.09413 0.00007 -0.21465 -0.00028 -0.21494 -2.30907
D36 0.02097 0.00002 -0.21183 -0.00149 -0.21335 -0.19238
D37 -2.16104 -0.00003 -0.20832 0.00480 -0.20355 -2.36459
D38 -0.04802 0.00001 -0.20790 0.00193 -0.20596 -0.25398
D39 2.06707 -0.00004 -0.20508 0.00072 -0.20436 1.86271
D40 0.97888 0.00003 0.04088 -0.00449 0.03633 1.01521
D41 -1.05377 -0.00002 0.05543 -0.00201 0.05348 -1.00029
D42 3.11122 0.00002 0.04929 -0.00505 0.04423 -3.12773
D43 -0.36263 -0.00006 0.21673 -0.00670 0.20999 -0.15265
D44 -2.51517 -0.00021 0.22043 -0.00461 0.21581 -2.29937
D45 1.67868 -0.00008 0.22357 -0.00394 0.21960 1.89828
D46 -1.05633 -0.00001 0.05183 -0.00271 0.04908 -1.00725
D47 -3.12127 0.00003 0.05415 -0.00561 0.04851 -3.07276
D48 0.99666 -0.00001 0.05289 -0.00227 0.05058 1.04724
D49 1.02724 0.00000 0.04864 -0.00332 0.04537 1.07261
D50 -1.03769 0.00004 0.05097 -0.00622 0.04479 -0.99290
D51 3.08023 0.00000 0.04970 -0.00288 0.04687 3.12710
D52 3.12019 -0.00002 0.04282 -0.00207 0.04074 -3.12226
D53 1.05525 0.00001 0.04514 -0.00497 0.04016 1.09542
D54 -1.11001 -0.00002 0.04387 -0.00163 0.04224 -1.06777
D55 -1.05034 0.00006 0.07685 0.00101 0.07786 -0.97248
D56 3.13738 0.00004 0.07357 -0.00107 0.07250 -3.07331
D57 1.09171 0.00009 0.07926 -0.00293 0.07633 1.16804
Item Value Threshold Converged?
Maximum Force 0.000214 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.393280 0.001800 NO
RMS Displacement 0.111276 0.001200 NO
Predicted change in Energy=-2.443376D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.167125 -5.055668 1.952797
2 6 0 7.485919 -4.770091 3.418024
3 6 0 6.823042 -5.947959 4.131345
4 6 0 6.936744 -7.075621 3.081988
5 8 0 7.256721 -6.459490 1.856897
6 6 0 8.097296 -4.427850 0.934843
7 1 0 8.561422 -4.798853 3.566607
8 1 0 7.113018 -3.818792 3.777135
9 6 0 7.994460 -8.111398 3.430633
10 1 0 8.037053 -3.344719 0.979609
11 1 0 7.830508 -4.745444 -0.066463
12 1 0 9.121324 -4.729446 1.125633
13 1 0 6.143113 -4.746605 1.732192
14 8 0 5.494578 -5.688183 4.506185
15 1 0 8.956037 -7.625977 3.540727
16 8 0 8.163821 -9.085603 2.444944
17 1 0 7.735925 -8.564636 4.387323
18 1 0 5.971055 -7.571387 2.993085
19 1 0 7.334334 -9.505336 2.262338
20 1 0 7.324324 -6.203827 5.054410
21 1 0 4.977180 -5.465114 3.743747
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526458 0.000000
3 C 2.379212 1.528269 0.000000
4 C 2.325587 2.393737 1.544571 0.000000
5 O 1.409944 2.311648 2.371256 1.408136 0.000000
6 C 1.515125 2.580136 3.761925 3.601083 2.384180
7 H 2.148115 1.086099 2.159014 2.838680 2.717180
8 H 2.204767 1.083045 2.177821 3.334851 3.268218
9 C 3.493705 3.379809 2.558063 1.520905 2.397854
10 H 2.152025 2.877725 4.264284 4.421572 3.328716
11 H 2.147959 3.501571 4.481364 4.017621 2.639413
12 H 2.146977 2.816249 3.975069 3.755562 2.646610
13 H 1.092148 2.155391 2.767940 2.806441 2.046863
14 O 3.117255 2.447943 1.404566 2.456250 3.273956
15 H 3.511156 3.214403 2.777452 2.142633 2.661512
16 O 4.180430 4.475498 3.806107 2.439585 2.839912
17 H 4.308516 3.924361 2.783142 2.135359 3.326309
18 H 2.973487 3.212887 2.158016 1.089148 2.044547
19 H 4.463555 4.876590 4.050869 2.594884 3.073692
20 H 3.311039 2.181621 1.081111 2.191048 3.208429
21 H 2.858498 2.623533 1.946941 2.621363 3.121745
6 7 8 9 10
6 C 0.000000
7 H 2.698007 0.000000
8 H 3.068937 1.761453 0.000000
9 C 4.450626 3.363464 4.395847 0.000000
10 H 1.085728 3.013640 2.984080 5.360090 0.000000
11 H 1.083815 3.706249 4.018298 4.856563 1.760385
12 H 1.084433 2.505326 3.448629 4.245050 1.764777
13 H 2.134525 3.035791 2.446088 4.199288 2.473595
14 O 4.595331 3.328550 2.577884 3.643926 4.938900
15 H 4.213797 2.854649 4.236421 1.082767 5.072773
16 O 4.896887 4.448870 5.533373 1.396188 5.926300
17 H 5.400297 3.941591 4.825285 1.089734 6.241052
18 H 4.317301 3.837430 4.000098 2.139446 5.117338
19 H 5.303322 5.035658 5.889005 1.934875 6.331857
20 H 4.552187 2.391217 2.713756 2.593176 5.028566
21 H 4.324464 3.649942 2.696905 4.025524 4.636740
11 12 13 14 15
11 H 0.000000
12 H 1.757143 0.000000
13 H 2.466264 3.039399 0.000000
14 O 5.220578 5.049811 3.000368 0.000000
15 H 4.751432 3.774903 4.412949 4.082750 0.000000
16 O 5.025460 4.651183 4.839233 4.787070 1.989687
17 H 5.867826 5.221746 4.915702 3.648527 1.756837
18 H 4.561179 4.635536 3.098201 2.462307 3.035293
19 H 5.322225 5.224420 4.934124 4.794811 2.792166
20 H 5.348499 4.564898 3.815218 1.978487 2.641256
21 H 4.814261 4.956779 2.433519 0.948035 4.532311
16 17 18 19 20
16 O 0.000000
17 H 2.056049 0.000000
18 H 2.720576 2.458701 0.000000
19 H 0.947402 2.358337 2.476425 0.000000
20 H 3.977273 2.487537 2.819683 4.323856 0.000000
21 H 4.994949 4.199036 2.446970 4.906541 2.787941
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395347 0.562044 -0.304614
2 6 0 -1.349948 -0.501712 0.789203
3 6 0 -0.140978 -1.341077 0.377544
4 6 0 0.765337 -0.298036 -0.312643
5 8 0 -0.036643 0.830767 -0.568533
6 6 0 -2.097027 1.856030 0.054339
7 1 0 -1.167397 -0.026602 1.748660
8 1 0 -2.249639 -1.099792 0.865636
9 6 0 1.965492 0.102098 0.531558
10 1 0 -3.150020 1.677779 0.249887
11 1 0 -2.014538 2.568100 -0.758561
12 1 0 -1.646562 2.294930 0.937766
13 1 0 -1.858906 0.147065 -1.202218
14 8 0 -0.475735 -2.412031 -0.467323
15 1 0 1.626536 0.494777 1.481977
16 8 0 2.741312 1.107999 -0.047758
17 1 0 2.563583 -0.786972 0.729955
18 1 0 1.118026 -0.709485 -1.257398
19 1 0 3.017550 0.841832 -0.914024
20 1 0 0.347026 -1.801563 1.225250
21 1 0 -0.902298 -2.090030 -1.250350
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9580473 1.3943660 0.9303445
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.4874437718 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.12D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999351 0.009161 -0.007284 0.034066 Ang= 4.13 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749297139 A.U. after 11 cycles
NFock= 11 Conv=0.86D-08 -V/T= 2.0012
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 -0.000074392 -0.000020342 0.000101683
2 6 -0.000189883 0.000010212 -0.000032376
3 6 0.000081183 0.000068034 -0.000100002
4 6 -0.000358947 0.000141317 0.000082583
5 8 0.000293255 0.000088957 0.000117278
6 6 0.000063865 0.000010351 -0.000035234
7 1 0.000050764 -0.000004581 -0.000047485
8 1 0.000065003 0.000022204 -0.000050153
9 6 0.000039142 -0.000031474 0.000120167
10 1 -0.000000457 0.000010731 -0.000011101
11 1 -0.000001996 0.000008383 0.000007420
12 1 0.000001887 0.000005336 -0.000015390
13 1 -0.000045581 -0.000038215 -0.000014222
14 8 -0.000002242 -0.000118845 -0.000121864
15 1 -0.000025419 -0.000019696 0.000006295
16 8 -0.000084264 -0.000103659 -0.000099889
17 1 0.000025198 -0.000022558 -0.000013910
18 1 -0.000038118 0.000029731 -0.000040401
19 1 0.000099119 0.000035295 0.000032132
20 1 0.000003075 -0.000023304 -0.000036730
21 1 0.000098807 -0.000047877 0.000151197
-------------------------------------------------------------------
Cartesian Forces: Max 0.000358947 RMS 0.000088099
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000186791 RMS 0.000046709
Search for a local minimum.
Step number 27 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 13 14 15 16 17
19 20 22 24 26
27
DE= 1.55D-04 DEPred=-2.44D-04 R=-6.35D-01
Trust test=-6.35D-01 RLast= 8.54D-01 DXMaxT set to 3.00D-01
ITU= -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1
ITU= 1 1 1 1 0 1 0
Eigenvalues --- 0.00000 0.00157 0.00177 0.00314 0.00326
Eigenvalues --- 0.00402 0.01830 0.03009 0.04281 0.04390
Eigenvalues --- 0.05246 0.05429 0.05537 0.05602 0.05641
Eigenvalues --- 0.05906 0.06099 0.06184 0.06806 0.07658
Eigenvalues --- 0.07716 0.08139 0.09680 0.11528 0.11921
Eigenvalues --- 0.14247 0.14737 0.15826 0.15964 0.16184
Eigenvalues --- 0.16369 0.16613 0.17020 0.19646 0.22712
Eigenvalues --- 0.23884 0.25698 0.27311 0.28067 0.29217
Eigenvalues --- 0.30311 0.31814 0.33461 0.33529 0.33708
Eigenvalues --- 0.33850 0.33921 0.33947 0.34036 0.34592
Eigenvalues --- 0.34692 0.35130 0.37336 0.42416 0.45122
Eigenvalues --- 0.48408 0.56751
Eigenvalue 1 is 2.04D-06 Eigenvector:
D45 D44 D43 D35 D34
1 0.27512 0.27116 0.26510 -0.24225 -0.24018
D36 D38 D37 D32 D39
1 -0.23715 -0.23337 -0.23131 -0.22855 -0.22828
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18
RFO step: Lambda=-1.56446677D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.10129793 RMS(Int)= 0.00506771
Iteration 2 RMS(Cart)= 0.00950943 RMS(Int)= 0.00132828
Iteration 3 RMS(Cart)= 0.00007093 RMS(Int)= 0.00132777
Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00132777
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88459 -0.00010 0.00000 -0.00101 0.00061 2.88520
R2 2.66441 -0.00006 0.00000 -0.00703 -0.00666 2.65775
R3 2.86317 0.00009 0.00000 -0.00188 -0.00188 2.86129
R4 2.06386 0.00003 0.00000 0.00280 0.00280 2.06666
R5 2.88801 0.00005 0.00000 0.00503 0.00562 2.89362
R6 2.05243 0.00004 0.00000 -0.00150 -0.00150 2.05093
R7 2.04666 -0.00002 0.00000 0.00046 0.00046 2.04712
R8 2.91882 -0.00015 0.00000 0.01026 0.00891 2.92773
R9 2.65424 -0.00011 0.00000 -0.00074 -0.00074 2.65351
R10 2.04300 -0.00002 0.00000 0.00021 0.00021 2.04321
R11 2.66099 0.00001 0.00000 -0.00607 -0.00735 2.65364
R12 2.87409 0.00014 0.00000 -0.00427 -0.00427 2.86983
R13 2.05819 0.00002 0.00000 0.00303 0.00303 2.06122
R14 2.05173 0.00001 0.00000 -0.00043 -0.00043 2.05130
R15 2.04811 -0.00001 0.00000 -0.00020 -0.00020 2.04791
R16 2.04928 -0.00000 0.00000 -0.00017 -0.00017 2.04911
R17 2.04613 -0.00003 0.00000 -0.00050 -0.00050 2.04564
R18 2.63841 0.00010 0.00000 0.00014 0.00014 2.63855
R19 2.05930 -0.00001 0.00000 -0.00031 -0.00031 2.05899
R20 1.79153 -0.00019 0.00000 0.00057 0.00057 1.79209
R21 1.79033 -0.00011 0.00000 -0.00018 -0.00018 1.79015
A1 1.81140 -0.00002 0.00000 -0.00872 -0.01078 1.80063
A2 2.02548 -0.00002 0.00000 0.00334 0.00473 2.03021
A3 1.91427 0.00003 0.00000 -0.00147 -0.00175 1.91252
A4 1.90483 0.00002 0.00000 -0.00153 -0.00055 1.90428
A5 1.90456 -0.00002 0.00000 0.00309 0.00336 1.90792
A6 1.89933 -0.00000 0.00000 0.00482 0.00441 1.90373
A7 1.78570 -0.00000 0.00000 0.00297 -0.00003 1.78567
A8 1.91046 -0.00004 0.00000 -0.00359 -0.00295 1.90751
A9 1.99401 -0.00001 0.00000 0.00246 0.00353 1.99755
A10 1.92330 0.00001 0.00000 0.00219 0.00288 1.92618
A11 1.95289 0.00005 0.00000 -0.00423 -0.00314 1.94975
A12 1.89531 -0.00001 0.00000 0.00030 -0.00022 1.89509
A13 1.78611 0.00003 0.00000 0.01176 0.00705 1.79316
A14 1.97388 0.00006 0.00000 0.00466 0.00606 1.97994
A15 1.96039 0.00002 0.00000 -0.00640 -0.00483 1.95555
A16 1.96705 -0.00008 0.00000 -0.00273 -0.00123 1.96582
A17 1.95319 -0.00001 0.00000 -0.00591 -0.00444 1.94875
A18 1.82809 -0.00002 0.00000 -0.00173 -0.00278 1.82531
A19 1.86330 -0.00003 0.00000 0.00476 -0.00035 1.86295
A20 1.97432 0.00001 0.00000 0.00274 0.00540 1.97972
A21 1.89918 0.00003 0.00000 -0.01051 -0.01011 1.88907
A22 1.91706 -0.00003 0.00000 -0.00294 -0.00105 1.91602
A23 1.90671 0.00004 0.00000 0.00434 0.00559 1.91230
A24 1.90216 -0.00002 0.00000 0.00170 0.00056 1.90272
A25 1.94125 0.00003 0.00000 -0.01917 -0.02742 1.91383
A26 1.93009 0.00001 0.00000 0.00020 0.00020 1.93028
A27 1.92641 -0.00001 0.00000 0.00054 0.00054 1.92696
A28 1.92440 0.00002 0.00000 -0.00050 -0.00050 1.92390
A29 1.89312 -0.00001 0.00000 0.00035 0.00035 1.89346
A30 1.89926 -0.00001 0.00000 -0.00078 -0.00078 1.89848
A31 1.88966 -0.00001 0.00000 0.00019 0.00019 1.88985
A32 1.91304 -0.00000 0.00000 -0.00544 -0.00544 1.90760
A33 1.97982 -0.00000 0.00000 0.00214 0.00214 1.98197
A34 1.89600 0.00004 0.00000 -0.00127 -0.00128 1.89472
A35 1.85134 0.00000 0.00000 0.00229 0.00229 1.85363
A36 1.88377 -0.00001 0.00000 0.00139 0.00138 1.88515
A37 1.93731 -0.00002 0.00000 0.00083 0.00083 1.93814
A38 1.92312 0.00000 0.00000 -0.00229 -0.00229 1.92083
A39 1.91665 0.00000 0.00000 0.00050 0.00050 1.91715
D1 -0.64386 0.00002 0.00000 -0.02632 -0.02565 -0.66950
D2 1.39586 0.00001 0.00000 -0.02383 -0.02362 1.37223
D3 -2.75787 -0.00003 0.00000 -0.02443 -0.02366 -2.78153
D4 -2.73329 0.00002 0.00000 -0.02016 -0.02003 -2.75333
D5 -0.69358 0.00001 0.00000 -0.01768 -0.01801 -0.71159
D6 1.43588 -0.00003 0.00000 -0.01827 -0.01805 1.41783
D7 1.38922 0.00001 0.00000 -0.02797 -0.02813 1.36109
D8 -2.85425 0.00000 0.00000 -0.02548 -0.02611 -2.88035
D9 -0.72479 -0.00005 0.00000 -0.02607 -0.02615 -0.75093
D10 0.50555 0.00006 0.00000 0.14819 0.14657 0.65213
D11 2.67534 0.00003 0.00000 0.14621 0.14560 2.82093
D12 -1.53434 0.00003 0.00000 0.15297 0.15260 -1.38174
D13 -1.11654 -0.00002 0.00000 -0.00138 -0.00186 -1.11840
D14 3.07173 -0.00001 0.00000 -0.00230 -0.00278 3.06895
D15 0.98475 -0.00001 0.00000 -0.00256 -0.00304 0.98171
D16 3.12864 -0.00000 0.00000 0.00878 0.00935 3.13799
D17 1.03372 0.00001 0.00000 0.00786 0.00843 1.04215
D18 -1.05326 0.00001 0.00000 0.00760 0.00817 -1.04509
D19 1.05187 0.00001 0.00000 0.00310 0.00301 1.05487
D20 -1.04305 0.00002 0.00000 0.00219 0.00209 -1.04097
D21 -3.13003 0.00002 0.00000 0.00193 0.00183 -3.12820
D22 0.53943 -0.00004 0.00000 -0.09114 -0.09144 0.44800
D23 -1.58147 0.00001 0.00000 -0.09773 -0.09767 -1.67914
D24 2.63695 -0.00003 0.00000 -0.09423 -0.09486 2.54208
D25 -1.49103 0.00000 0.00000 -0.08950 -0.08927 -1.58030
D26 2.67125 0.00005 0.00000 -0.09608 -0.09550 2.57575
D27 0.60648 0.00002 0.00000 -0.09258 -0.09269 0.51379
D28 2.68155 -0.00003 0.00000 -0.08856 -0.08886 2.59269
D29 0.56065 0.00002 0.00000 -0.09514 -0.09510 0.46556
D30 -1.50412 -0.00001 0.00000 -0.09164 -0.09229 -1.59641
D31 -0.26207 0.00009 0.00000 0.17679 0.17652 -0.08555
D32 1.84853 0.00004 0.00000 0.17802 0.17827 2.02680
D33 -2.31796 0.00004 0.00000 0.17455 0.17537 -2.14259
D34 1.86351 0.00013 0.00000 0.18835 0.18763 2.05114
D35 -2.30907 0.00008 0.00000 0.18958 0.18938 -2.11970
D36 -0.19238 0.00009 0.00000 0.18612 0.18648 -0.00590
D37 -2.36459 0.00005 0.00000 0.18026 0.18025 -2.18434
D38 -0.25398 0.00000 0.00000 0.18149 0.18200 -0.07199
D39 1.86271 0.00000 0.00000 0.17802 0.17909 2.04181
D40 1.01521 -0.00001 0.00000 -0.03441 -0.03643 0.97879
D41 -1.00029 -0.00003 0.00000 -0.05069 -0.04868 -1.04897
D42 -3.12773 0.00004 0.00000 -0.04075 -0.04074 3.11471
D43 -0.15265 -0.00008 0.00000 -0.20669 -0.20502 -0.35767
D44 -2.29937 -0.00007 0.00000 -0.21126 -0.21076 -2.51012
D45 1.89828 -0.00004 0.00000 -0.21421 -0.21424 1.68404
D46 -1.00725 0.00002 0.00000 -0.03503 -0.03341 -1.04066
D47 -3.07276 0.00003 0.00000 -0.03557 -0.03394 -3.10670
D48 1.04724 0.00003 0.00000 -0.03719 -0.03556 1.01168
D49 1.07261 -0.00002 0.00000 -0.02925 -0.03105 1.04156
D50 -0.99290 -0.00002 0.00000 -0.02978 -0.03158 -1.02448
D51 3.12710 -0.00001 0.00000 -0.03140 -0.03320 3.09390
D52 -3.12226 -0.00001 0.00000 -0.02467 -0.02450 3.13643
D53 1.09542 -0.00000 0.00000 -0.02521 -0.02503 1.07038
D54 -1.06777 -0.00000 0.00000 -0.02683 -0.02665 -1.09442
D55 -0.97248 -0.00002 0.00000 -0.04474 -0.04474 -1.01722
D56 -3.07331 -0.00002 0.00000 -0.04080 -0.04080 -3.11411
D57 1.16804 0.00001 0.00000 -0.04421 -0.04421 1.12383
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000047 0.000300 YES
Maximum Displacement 0.391792 0.001800 NO
RMS Displacement 0.101684 0.001200 NO
Predicted change in Energy=-1.529364D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.211531 -5.068520 1.932466
2 6 0 7.463520 -4.723292 3.398202
3 6 0 6.887033 -5.941883 4.124421
4 6 0 7.000110 -7.060159 3.058138
5 8 0 7.464048 -6.451126 1.880960
6 6 0 8.088175 -4.366410 0.917023
7 1 0 8.532574 -4.651526 3.571018
8 1 0 6.997902 -3.802620 3.728466
9 6 0 7.938806 -8.184475 3.459453
10 1 0 7.909769 -3.295804 0.933844
11 1 0 7.879341 -4.733955 -0.080836
12 1 0 9.134559 -4.549313 1.134790
13 1 0 6.161941 -4.883116 1.687490
14 8 0 5.569621 -5.753607 4.572405
15 1 0 8.929932 -7.781465 3.623968
16 8 0 8.076954 -9.171848 2.481926
17 1 0 7.588073 -8.610375 4.399007
18 1 0 6.004421 -7.471926 2.888454
19 1 0 7.229984 -9.544801 2.279602
20 1 0 7.446257 -6.184135 5.017519
21 1 0 5.010448 -5.511643 3.845686
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526782 0.000000
3 C 2.381749 1.531240 0.000000
4 C 2.297490 2.406520 1.549286 0.000000
5 O 1.406419 2.299442 2.371791 1.404246 0.000000
6 C 1.514130 2.583371 3.769915 3.608953 2.380073
7 H 2.145668 1.085307 2.163119 2.900518 2.690093
8 H 2.207658 1.083287 2.178421 3.325794 3.262691
9 C 3.545390 3.494201 2.564689 1.518648 2.391973
10 H 2.151118 2.882693 4.269368 4.417066 3.324417
11 H 2.147392 3.503816 4.486419 4.004676 2.640036
12 H 2.145671 2.818807 3.991055 3.815690 2.638990
13 H 1.093630 2.155502 2.754157 2.705683 2.047332
14 O 3.183470 2.455026 1.404176 2.458939 3.364411
15 H 3.629621 3.399082 2.794272 2.136506 2.637555
16 O 4.229440 4.583178 3.813972 2.439435 2.852918
17 H 4.332475 4.015786 2.772671 2.132322 3.319382
18 H 2.854363 3.153380 2.155841 1.090753 2.046360
19 H 4.489758 4.955074 4.062265 2.613887 3.128023
20 H 3.288958 2.180952 1.081223 2.192177 3.147952
21 H 2.949836 2.615206 1.945345 2.641380 3.280690
6 7 8 9 10
6 C 0.000000
7 H 2.706006 0.000000
8 H 3.067697 1.760866 0.000000
9 C 4.589541 3.584235 4.489802 0.000000
10 H 1.085499 3.029943 2.982998 5.502604 0.000000
11 H 1.083709 3.710734 4.019341 4.944014 1.760335
12 H 1.084341 2.511581 3.442384 4.477532 1.764022
13 H 2.137985 3.036645 2.455990 4.146816 2.478395
14 O 4.650725 3.316089 2.560971 3.572229 4.975562
15 H 4.438322 3.155506 4.424349 1.082504 5.329039
16 O 5.053838 4.671940 5.616656 1.396263 6.078849
17 H 5.512309 4.153328 4.890034 1.089571 6.352598
18 H 4.227624 3.848650 3.893127 2.139067 4.989073
19 H 5.422992 5.225766 5.926695 1.935191 6.428307
20 H 4.531032 2.370937 2.744867 2.582932 5.023316
21 H 4.400117 3.636016 2.623828 3.983526 4.668494
11 12 13 14 15
11 H 0.000000
12 H 1.757103 0.000000
13 H 2.469552 3.041934 0.000000
14 O 5.294067 5.096695 3.071048 0.000000
15 H 4.910869 4.084689 4.451084 4.037751 0.000000
16 O 5.128518 4.929618 4.763573 4.726647 1.991230
17 H 5.931312 5.434975 4.824794 3.502190 1.757374
18 H 4.452920 4.627610 2.858158 2.444864 3.032393
19 H 5.397922 5.467440 4.818985 4.731480 2.794011
20 H 5.318253 4.538568 3.798844 1.976169 2.587419
21 H 4.924726 5.028253 2.525628 0.948336 4.534711
16 17 18 19 20
16 O 0.000000
17 H 2.056564 0.000000
18 H 2.711160 2.466939 0.000000
19 H 0.947305 2.343770 2.483851 0.000000
20 H 3.969060 2.507849 2.875798 4.340166 0.000000
21 H 4.965923 4.068470 2.397287 4.862645 2.785427
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.424398 0.519296 -0.317273
2 6 0 -1.397074 -0.612051 0.707603
3 6 0 -0.084137 -1.324976 0.371995
4 6 0 0.756939 -0.201194 -0.283742
5 8 0 -0.078790 0.922723 -0.385114
6 6 0 -2.284132 1.717009 0.027591
7 1 0 -1.352983 -0.189995 1.706510
8 1 0 -2.243797 -1.285665 0.654558
9 6 0 2.005521 0.156133 0.503437
10 1 0 -3.330345 1.432913 0.082698
11 1 0 -2.176801 2.488650 -0.725718
12 1 0 -1.984105 2.131084 0.983793
13 1 0 -1.733470 0.125570 -1.289631
14 8 0 -0.251261 -2.436191 -0.470014
15 1 0 1.721184 0.489192 1.493406
16 8 0 2.742275 1.198822 -0.061842
17 1 0 2.615525 -0.740148 0.611794
18 1 0 1.048238 -0.531019 -1.281791
19 1 0 2.998420 0.969860 -0.944652
20 1 0 0.399034 -1.721996 1.254017
21 1 0 -0.695008 -2.176576 -1.266901
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9903393 1.3588227 0.9052566
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 505.0833441770 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.08D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999532 -0.009261 0.005798 -0.028572 Ang= -3.51 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749420292 A.U. after 12 cycles
NFock= 12 Conv=0.43D-08 -V/T= 2.0012
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 0.000399560 0.000748956 -0.000317679
2 6 -0.000891226 -0.000184666 -0.000124548
3 6 -0.000002428 0.000325906 0.000198254
4 6 -0.000196863 -0.000261101 0.000280575
5 8 -0.000524624 -0.000437822 -0.000035563
6 6 0.000137102 0.000352262 0.000000508
7 1 0.000307592 -0.000044161 -0.000099269
8 1 0.000157651 0.000091918 0.000027800
9 6 -0.000089697 -0.000148933 0.000405177
10 1 0.000023959 0.000106361 -0.000034027
11 1 -0.000066119 -0.000035326 -0.000046342
12 1 0.000056905 -0.000007041 0.000020381
13 1 0.000378991 -0.000214186 -0.000135908
14 8 -0.000310937 -0.000302864 -0.000072277
15 1 0.000049004 -0.000118839 -0.000095706
16 8 0.000155054 -0.000145701 -0.000186640
17 1 0.000119402 0.000019674 -0.000000390
18 1 -0.000032780 0.000124442 -0.000249488
19 1 -0.000013107 0.000118088 0.000085333
20 1 0.000071329 0.000172352 -0.000024595
21 1 0.000271233 -0.000159320 0.000404403
-------------------------------------------------------------------
Cartesian Forces: Max 0.000891226 RMS 0.000248398
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000510476 RMS 0.000176519
Search for a local minimum.
Step number 28 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 19 21 22 23
24 25 26 27 28
DE= -1.23D-04 DEPred=-1.53D-04 R= 8.05D-01
TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 5.0454D-01 2.3236D+00
Trust test= 8.05D-01 RLast= 7.75D-01 DXMaxT set to 5.05D-01
ITU= 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1
ITU= 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00003 0.00106 0.00260 0.00316 0.00330
Eigenvalues --- 0.00395 0.02215 0.03011 0.04215 0.04386
Eigenvalues --- 0.05058 0.05399 0.05568 0.05629 0.05655
Eigenvalues --- 0.05854 0.06013 0.06138 0.06753 0.07469
Eigenvalues --- 0.07788 0.08338 0.08631 0.11890 0.12115
Eigenvalues --- 0.14071 0.14526 0.15812 0.15998 0.16155
Eigenvalues --- 0.16298 0.16524 0.16891 0.19218 0.22327
Eigenvalues --- 0.23243 0.25701 0.27168 0.27946 0.29295
Eigenvalues --- 0.29690 0.31585 0.33417 0.33525 0.33689
Eigenvalues --- 0.33837 0.33898 0.33946 0.34005 0.34338
Eigenvalues --- 0.34644 0.35092 0.36489 0.42527 0.42612
Eigenvalues --- 0.47946 0.52041
Eigenvalue 1 is 3.07D-05 Eigenvector:
D35 D36 D34 D38 D39
1 -0.25390 -0.25237 -0.24883 -0.24539 -0.24386
D37 D45 D44 D32 D33
1 -0.24032 0.23728 0.23238 -0.22956 -0.22803
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19
RFO step: Lambda=-1.85652065D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
RFO-DIIS uses 7 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 4 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.17041 0.00000 0.48873 0.34086 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01637584 RMS(Int)= 0.00013376
Iteration 2 RMS(Cart)= 0.00015245 RMS(Int)= 0.00000870
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88520 0.00007 -0.00009 0.00000 -0.00009 2.88511
R2 2.65775 0.00051 0.00136 0.00000 0.00136 2.65911
R3 2.86129 0.00032 0.00083 0.00000 0.00083 2.86212
R4 2.06666 -0.00037 -0.00102 0.00000 -0.00102 2.06564
R5 2.89362 0.00032 0.00013 0.00000 0.00013 2.89375
R6 2.05093 0.00028 0.00111 0.00000 0.00111 2.05205
R7 2.04712 0.00002 0.00013 0.00000 0.00013 2.04725
R8 2.92773 0.00023 0.00076 0.00000 0.00076 2.92849
R9 2.65351 0.00008 -0.00051 0.00000 -0.00051 2.65300
R10 2.04321 -0.00002 0.00005 0.00000 0.00005 2.04326
R11 2.65364 0.00037 0.00018 0.00000 0.00019 2.65383
R12 2.86983 0.00040 0.00071 0.00000 0.00071 2.87053
R13 2.06122 0.00002 0.00006 0.00000 0.00006 2.06128
R14 2.05130 0.00010 0.00021 0.00000 0.00021 2.05151
R15 2.04791 0.00007 0.00019 0.00000 0.00019 2.04810
R16 2.04911 0.00006 0.00014 0.00000 0.00014 2.04924
R17 2.04564 -0.00001 -0.00003 0.00000 -0.00003 2.04560
R18 2.63855 0.00010 0.00065 0.00000 0.00065 2.63920
R19 2.05899 -0.00005 -0.00035 0.00000 -0.00035 2.05864
R20 1.79209 -0.00051 -0.00082 0.00000 -0.00082 1.79128
R21 1.79015 -0.00005 -0.00003 0.00000 -0.00003 1.79011
A1 1.80063 -0.00033 -0.00054 0.00000 -0.00053 1.80010
A2 2.03021 -0.00002 -0.00190 0.00000 -0.00191 2.02830
A3 1.91252 0.00012 0.00286 0.00000 0.00286 1.91539
A4 1.90428 0.00046 0.00149 0.00000 0.00149 1.90577
A5 1.90792 -0.00015 -0.00166 0.00000 -0.00167 1.90625
A6 1.90373 -0.00009 -0.00033 0.00000 -0.00033 1.90341
A7 1.78567 0.00048 0.00559 0.00000 0.00562 1.79129
A8 1.90751 -0.00025 -0.00463 0.00000 -0.00464 1.90288
A9 1.99755 -0.00009 0.00218 0.00000 0.00218 1.99972
A10 1.92618 -0.00018 -0.00447 0.00000 -0.00448 1.92170
A11 1.94975 -0.00003 0.00312 0.00000 0.00312 1.95287
A12 1.89509 0.00007 -0.00192 0.00000 -0.00192 1.89317
A13 1.79316 -0.00015 0.00007 0.00000 0.00010 1.79326
A14 1.97994 0.00039 0.00643 0.00000 0.00642 1.98636
A15 1.95555 -0.00006 -0.00465 0.00000 -0.00466 1.95089
A16 1.96582 -0.00015 -0.00015 0.00000 -0.00015 1.96567
A17 1.94875 0.00013 -0.00045 0.00000 -0.00046 1.94829
A18 1.82531 -0.00015 -0.00130 0.00000 -0.00129 1.82401
A19 1.86295 -0.00004 0.00055 0.00000 0.00058 1.86353
A20 1.97972 0.00007 0.00008 0.00000 0.00006 1.97978
A21 1.88907 -0.00001 -0.00040 0.00000 -0.00040 1.88867
A22 1.91602 -0.00010 -0.00036 0.00000 -0.00037 1.91565
A23 1.91230 0.00005 -0.00107 0.00000 -0.00107 1.91123
A24 1.90272 0.00003 0.00112 0.00000 0.00112 1.90385
A25 1.91383 0.00030 -0.00014 0.00000 -0.00009 1.91374
A26 1.93028 0.00009 -0.00008 0.00000 -0.00008 1.93020
A27 1.92696 -0.00009 -0.00031 0.00000 -0.00031 1.92665
A28 1.92390 -0.00001 0.00003 0.00000 0.00003 1.92392
A29 1.89346 -0.00001 -0.00002 0.00000 -0.00002 1.89344
A30 1.89848 -0.00003 0.00007 0.00000 0.00007 1.89855
A31 1.88985 0.00004 0.00033 0.00000 0.00033 1.89019
A32 1.90760 0.00011 -0.00118 0.00000 -0.00118 1.90642
A33 1.98197 -0.00009 -0.00045 0.00000 -0.00045 1.98152
A34 1.89472 0.00009 0.00129 0.00000 0.00129 1.89602
A35 1.85363 -0.00009 -0.00025 0.00000 -0.00025 1.85338
A36 1.88515 -0.00005 0.00040 0.00000 0.00040 1.88555
A37 1.93814 0.00002 0.00015 0.00000 0.00015 1.93829
A38 1.92083 0.00005 0.00017 0.00000 0.00017 1.92101
A39 1.91715 -0.00024 -0.00176 0.00000 -0.00176 1.91540
D1 -0.66950 0.00034 0.01129 0.00000 0.01129 -0.65822
D2 1.37223 0.00027 0.00703 0.00000 0.00703 1.37926
D3 -2.78153 0.00011 0.00256 0.00000 0.00256 -2.77897
D4 -2.75333 0.00001 0.01086 0.00000 0.01085 -2.74247
D5 -0.71159 -0.00006 0.00659 0.00000 0.00660 -0.70499
D6 1.41783 -0.00022 0.00212 0.00000 0.00212 1.41996
D7 1.36109 0.00005 0.01036 0.00000 0.01036 1.37145
D8 -2.88035 -0.00002 0.00609 0.00000 0.00610 -2.87426
D9 -0.75093 -0.00018 0.00162 0.00000 0.00162 -0.74931
D10 0.65213 -0.00036 0.00114 0.00000 0.00115 0.65328
D11 2.82093 -0.00033 -0.00063 0.00000 -0.00063 2.82030
D12 -1.38174 -0.00026 -0.00113 0.00000 -0.00113 -1.38287
D13 -1.11840 -0.00006 0.00089 0.00000 0.00090 -1.11750
D14 3.06895 -0.00005 0.00118 0.00000 0.00118 3.07013
D15 0.98171 -0.00004 0.00094 0.00000 0.00095 0.98266
D16 3.13799 0.00004 0.00171 0.00000 0.00170 3.13969
D17 1.04215 0.00005 0.00199 0.00000 0.00199 1.04413
D18 -1.04509 0.00006 0.00176 0.00000 0.00175 -1.04333
D19 1.05487 0.00001 0.00303 0.00000 0.00304 1.05791
D20 -1.04097 0.00002 0.00332 0.00000 0.00332 -1.03764
D21 -3.12820 0.00003 0.00309 0.00000 0.00309 -3.12511
D22 0.44800 -0.00012 -0.01834 0.00000 -0.01833 0.42966
D23 -1.67914 -0.00005 -0.02168 0.00000 -0.02168 -1.70082
D24 2.54208 -0.00008 -0.02112 0.00000 -0.02112 2.52097
D25 -1.58030 0.00000 -0.01401 0.00000 -0.01401 -1.59431
D26 2.57575 0.00006 -0.01735 0.00000 -0.01735 2.55840
D27 0.51379 0.00003 -0.01679 0.00000 -0.01680 0.49699
D28 2.59269 0.00006 -0.01059 0.00000 -0.01059 2.58210
D29 0.46556 0.00012 -0.01393 0.00000 -0.01393 0.45162
D30 -1.59641 0.00009 -0.01338 0.00000 -0.01338 -1.60978
D31 -0.08555 0.00008 0.02055 0.00000 0.02056 -0.06499
D32 2.02680 -0.00003 0.02053 0.00000 0.02053 2.04733
D33 -2.14259 0.00004 0.02172 0.00000 0.02171 -2.12088
D34 2.05114 0.00038 0.02829 0.00000 0.02830 2.07944
D35 -2.11970 0.00027 0.02827 0.00000 0.02827 -2.09142
D36 -0.00590 0.00035 0.02945 0.00000 0.02945 0.02355
D37 -2.18434 0.00017 0.02624 0.00000 0.02624 -2.15810
D38 -0.07199 0.00007 0.02622 0.00000 0.02622 -0.04577
D39 2.04181 0.00014 0.02740 0.00000 0.02740 2.06920
D40 0.97879 -0.00001 -0.00318 0.00000 -0.00317 0.97562
D41 -1.04897 0.00002 -0.00755 0.00000 -0.00756 -1.05653
D42 3.11471 0.00004 -0.00608 0.00000 -0.00608 3.10863
D43 -0.35767 0.00011 -0.01435 0.00000 -0.01436 -0.37203
D44 -2.51012 0.00011 -0.01458 0.00000 -0.01458 -2.52470
D45 1.68404 0.00011 -0.01507 0.00000 -0.01507 1.66897
D46 -1.04066 -0.00003 -0.01423 0.00000 -0.01424 -1.05489
D47 -3.10670 0.00006 -0.01282 0.00000 -0.01283 -3.11953
D48 1.01168 0.00002 -0.01367 0.00000 -0.01368 0.99799
D49 1.04156 -0.00010 -0.01372 0.00000 -0.01371 1.02785
D50 -1.02448 -0.00001 -0.01232 0.00000 -0.01231 -1.03679
D51 3.09390 -0.00005 -0.01317 0.00000 -0.01316 3.08073
D52 3.13643 -0.00009 -0.01456 0.00000 -0.01456 3.12187
D53 1.07038 0.00000 -0.01316 0.00000 -0.01316 1.05723
D54 -1.09442 -0.00003 -0.01401 0.00000 -0.01401 -1.10843
D55 -1.01722 -0.00000 -0.03525 0.00000 -0.03525 -1.05247
D56 -3.11411 -0.00003 -0.03335 0.00000 -0.03335 3.13572
D57 1.12383 0.00007 -0.03376 0.00000 -0.03376 1.09006
Item Value Threshold Converged?
Maximum Force 0.000510 0.000450 NO
RMS Force 0.000177 0.000300 YES
Maximum Displacement 0.057290 0.001800 NO
RMS Displacement 0.016355 0.001200 NO
Predicted change in Energy=-3.959933D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.214073 -5.066308 1.925230
2 6 0 7.450424 -4.716643 3.392468
3 6 0 6.892013 -5.941286 4.122760
4 6 0 7.003428 -7.057322 3.053373
5 8 0 7.475879 -6.448122 1.879554
6 6 0 8.096854 -4.358737 0.918277
7 1 0 8.518589 -4.631937 3.568584
8 1 0 6.974884 -3.799779 3.719402
9 6 0 7.934276 -8.188402 3.455376
10 1 0 7.911644 -3.289144 0.933185
11 1 0 7.899903 -4.727701 -0.081580
12 1 0 9.142166 -4.535235 1.146583
13 1 0 6.166517 -4.889830 1.667689
14 8 0 5.579686 -5.771850 4.591847
15 1 0 8.929732 -7.792655 3.611034
16 8 0 8.057970 -9.181655 2.481385
17 1 0 7.586313 -8.606818 4.399099
18 1 0 6.005809 -7.461886 2.877610
19 1 0 7.210454 -9.568116 2.308991
20 1 0 7.467359 -6.177859 5.007130
21 1 0 5.007026 -5.530715 3.876002
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.526733 0.000000
3 C 2.387142 1.531306 0.000000
4 C 2.298088 2.406983 1.549689 0.000000
5 O 1.407138 2.299473 2.372711 1.404345 0.000000
6 C 1.514568 2.582168 3.771580 3.610620 2.382267
7 H 2.142674 1.085896 2.160384 2.905796 2.690464
8 H 2.209153 1.083357 2.180738 3.325055 3.263396
9 C 3.550705 3.505877 2.565393 1.519022 2.392053
10 H 2.151528 2.880721 4.271638 4.418055 3.326356
11 H 2.147628 3.503022 4.490558 4.007334 2.643046
12 H 2.146130 2.817605 3.987204 3.817194 2.640624
13 H 1.093090 2.157145 2.767541 2.705284 2.046360
14 O 3.206221 2.460007 1.403907 2.458939 3.377784
15 H 3.635710 3.420230 2.800309 2.135965 2.630490
16 O 4.237635 4.597337 3.814912 2.439676 2.858886
17 H 4.335182 4.020601 2.768299 2.133466 3.319680
18 H 2.847055 3.144575 2.155917 1.090784 2.045713
19 H 4.518137 4.976775 4.067561 2.626985 3.160574
20 H 3.286001 2.177744 1.081248 2.192225 3.139243
21 H 2.981986 2.620441 1.944900 2.644403 3.304947
6 7 8 9 10
6 C 0.000000
7 H 2.697523 0.000000
8 H 3.068803 1.760186 0.000000
9 C 4.596698 3.605923 4.500016 0.000000
10 H 1.085612 3.019405 2.983500 5.510416 0.000000
11 H 1.083807 3.703464 4.020468 4.948503 1.760492
12 H 1.084413 2.502856 3.443458 4.487220 1.764218
13 H 2.137728 3.035154 2.459918 4.147454 2.479346
14 O 4.672060 3.314155 2.568425 3.560250 4.998767
15 H 4.442569 3.187630 4.447047 1.082486 5.337508
16 O 5.070045 4.700437 5.627641 1.396607 6.094261
17 H 5.515703 4.166363 4.893205 1.089387 6.355790
18 H 4.223860 3.847093 3.880560 2.140239 4.982447
19 H 5.464195 5.259626 5.942933 1.934355 6.466065
20 H 4.519312 2.358892 2.748824 2.582293 5.013889
21 H 4.434942 3.637772 2.625477 3.976056 4.703362
11 12 13 14 15
11 H 0.000000
12 H 1.757454 0.000000
13 H 2.467966 3.041673 0.000000
14 O 5.321144 5.107869 3.110150 0.000000
15 H 4.908145 4.090163 4.454025 4.033417 0.000000
16 O 5.141155 4.954432 4.760195 4.714097 1.991330
17 H 5.934844 5.438504 4.826223 3.478613 1.757464
18 H 4.451985 4.625849 2.846965 2.444669 3.032597
19 H 5.442407 5.514761 4.836056 4.720431 2.793473
20 H 5.308956 4.517412 3.808290 1.974997 2.587506
21 H 4.967497 5.053721 2.575228 0.947902 4.535879
16 17 18 19 20
16 O 0.000000
17 H 2.056824 0.000000
18 H 2.706652 2.474630 0.000000
19 H 0.947288 2.331076 2.492128 0.000000
20 H 3.968753 2.506730 2.884390 4.340483 0.000000
21 H 4.958082 4.048304 2.392441 4.859138 2.784148
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.433169 0.512452 -0.323771
2 6 0 -1.403941 -0.631224 0.687201
3 6 0 -0.074613 -1.322929 0.372036
4 6 0 0.755091 -0.188140 -0.280177
5 8 0 -0.090164 0.929421 -0.373907
6 6 0 -2.309144 1.696167 0.030352
7 1 0 -1.380207 -0.216368 1.690446
8 1 0 -2.241390 -1.315031 0.618270
9 6 0 2.002859 0.176225 0.505788
10 1 0 -3.352595 1.399667 0.073375
11 1 0 -2.204601 2.478767 -0.712107
12 1 0 -2.021156 2.100733 0.994375
13 1 0 -1.728323 0.130802 -1.304624
14 8 0 -0.203360 -2.445332 -0.461385
15 1 0 1.716059 0.515170 1.493025
16 8 0 2.737368 1.217732 -0.065413
17 1 0 2.615185 -0.717429 0.620699
18 1 0 1.045456 -0.510141 -1.281083
19 1 0 3.019905 0.970597 -0.935156
20 1 0 0.401970 -1.702161 1.265429
21 1 0 -0.643552 -2.204481 -1.265587
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9885355 1.3556612 0.9015836
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 504.7125748421 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.08D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999985 -0.000228 0.001361 -0.005286 Ang= -0.63 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749453895 A.U. after 10 cycles
NFock= 10 Conv=0.70D-08 -V/T= 2.0012
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 0.000052439 0.000111050 -0.000176085
2 6 0.000130142 0.000156543 0.000000767
3 6 0.000137088 -0.000043938 0.000051557
4 6 0.000000664 -0.000119463 0.000045703
5 8 -0.000186775 -0.000073505 0.000108362
6 6 0.000009647 0.000025051 0.000042185
7 1 -0.000085842 0.000124739 0.000042605
8 1 -0.000081905 -0.000012972 -0.000058277
9 6 -0.000078221 -0.000023566 0.000004435
10 1 0.000014938 0.000014772 -0.000006572
11 1 -0.000001579 -0.000000377 0.000002475
12 1 0.000016471 0.000011570 -0.000012871
13 1 0.000065901 -0.000048663 0.000032640
14 8 -0.000023931 -0.000046766 0.000090804
15 1 -0.000017193 -0.000063110 -0.000030389
16 8 -0.000003379 -0.000115804 0.000090577
17 1 0.000048256 0.000014397 0.000035098
18 1 -0.000035780 0.000009595 -0.000097919
19 1 0.000014612 0.000095799 -0.000087941
20 1 0.000040186 0.000007731 -0.000039126
21 1 -0.000015738 -0.000023083 -0.000038029
-------------------------------------------------------------------
Cartesian Forces: Max 0.000186775 RMS 0.000069861
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000190129 RMS 0.000052020
Search for a local minimum.
Step number 29 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 21 23 25 26
28 29
DE= -3.36D-05 DEPred=-3.96D-05 R= 8.49D-01
TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6807D-01
Trust test= 8.49D-01 RLast= 1.23D-01 DXMaxT set to 5.05D-01
ITU= 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1
ITU= 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00004 0.00161 0.00302 0.00318 0.00374
Eigenvalues --- 0.00518 0.02603 0.03027 0.04245 0.04395
Eigenvalues --- 0.05040 0.05399 0.05557 0.05598 0.05650
Eigenvalues --- 0.05866 0.06106 0.06141 0.06806 0.07404
Eigenvalues --- 0.07803 0.08410 0.08807 0.11867 0.12494
Eigenvalues --- 0.14199 0.14675 0.15859 0.15977 0.16155
Eigenvalues --- 0.16463 0.16503 0.16826 0.19373 0.21962
Eigenvalues --- 0.22945 0.25731 0.27101 0.27991 0.29256
Eigenvalues --- 0.29918 0.31765 0.33298 0.33518 0.33690
Eigenvalues --- 0.33847 0.33903 0.33944 0.33996 0.34386
Eigenvalues --- 0.34671 0.35067 0.35974 0.41877 0.42819
Eigenvalues --- 0.47739 0.52269
Eigenvalue 1 is 4.22D-05 Eigenvector:
D35 D36 D38 D34 D39
1 -0.25242 -0.24984 -0.24661 -0.24454 -0.24403
D37 D32 D33 D45 D31
1 -0.23873 -0.23294 -0.23036 0.22913 -0.22506
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20
RFO step: Lambda=-1.42624115D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 3 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.44220 -0.55780 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.12131145 RMS(Int)= 0.03696356
Iteration 2 RMS(Cart)= 0.05931042 RMS(Int)= 0.00440031
Iteration 3 RMS(Cart)= 0.00232425 RMS(Int)= 0.00412872
Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00412872
Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00412872
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88511 0.00005 0.00016 0.00496 0.01039 2.89549
R2 2.65911 0.00012 -0.00100 -0.00379 -0.00312 2.65599
R3 2.86212 0.00003 0.00061 -0.00240 -0.00179 2.86033
R4 2.06564 -0.00008 -0.00048 0.00075 0.00027 2.06591
R5 2.89375 0.00019 0.00338 0.01006 0.01452 2.90827
R6 2.05205 -0.00007 0.00139 -0.00343 -0.00204 2.05000
R7 2.04725 0.00001 0.00052 0.00046 0.00098 2.04823
R8 2.92849 0.00009 0.00649 0.00582 0.00747 2.93596
R9 2.65300 0.00005 -0.00143 0.00153 0.00010 2.65310
R10 2.04326 -0.00001 0.00022 0.00024 0.00045 2.04372
R11 2.65383 0.00000 -0.00373 -0.00995 -0.01694 2.63689
R12 2.87053 0.00005 -0.00097 -0.00497 -0.00593 2.86460
R13 2.06128 0.00004 0.00181 0.00390 0.00571 2.06699
R14 2.05151 0.00001 0.00018 -0.00029 -0.00011 2.05140
R15 2.04810 -0.00000 0.00026 -0.00023 0.00003 2.04813
R16 2.04924 0.00001 0.00017 0.00008 0.00026 2.04950
R17 2.04560 -0.00004 -0.00034 -0.00024 -0.00058 2.04502
R18 2.63920 0.00001 0.00138 -0.00088 0.00050 2.63971
R19 2.05864 0.00001 -0.00087 0.00042 -0.00044 2.05820
R20 1.79128 0.00003 -0.00132 0.00297 0.00165 1.79292
R21 1.79011 -0.00004 -0.00017 0.00055 0.00039 1.79050
A1 1.80010 0.00000 -0.00706 -0.00041 -0.01252 1.78758
A2 2.02830 -0.00006 -0.00118 0.00115 0.00471 2.03301
A3 1.91539 -0.00000 0.00475 -0.00620 -0.00336 1.91202
A4 1.90577 0.00010 0.00267 0.00066 0.00562 1.91139
A5 1.90625 -0.00008 -0.00146 -0.00084 -0.00184 1.90441
A6 1.90341 0.00004 0.00180 0.00521 0.00612 1.90953
A7 1.79129 -0.00005 0.01122 0.00386 0.00436 1.79565
A8 1.90288 0.00005 -0.01092 0.01057 0.00306 1.90594
A9 1.99972 -0.00003 0.00633 -0.00840 0.00061 2.00033
A10 1.92170 0.00001 -0.00736 0.00824 0.00326 1.92496
A11 1.95287 0.00005 0.00449 -0.01171 -0.00328 1.94959
A12 1.89317 -0.00002 -0.00396 -0.00127 -0.00710 1.88608
A13 1.79326 0.00009 0.00413 0.00624 -0.00658 1.78667
A14 1.98636 -0.00000 0.01622 0.00208 0.02375 2.01011
A15 1.95089 -0.00002 -0.01202 -0.00432 -0.01137 1.93952
A16 1.96567 -0.00011 -0.00099 -0.00227 0.00344 1.96911
A17 1.94829 0.00002 -0.00340 -0.00295 -0.00238 1.94591
A18 1.82401 0.00002 -0.00414 0.00084 -0.00691 1.81710
A19 1.86353 -0.00010 0.00097 -0.00243 -0.01800 1.84553
A20 1.97978 0.00010 0.00314 0.00531 0.01732 1.99710
A21 1.88867 0.00002 -0.00644 -0.00809 -0.01361 1.87506
A22 1.91565 0.00006 -0.00133 0.00576 0.01097 1.92662
A23 1.91123 -0.00000 0.00098 0.00143 0.00583 1.91706
A24 1.90385 -0.00008 0.00256 -0.00216 -0.00316 1.90069
A25 1.91374 0.00011 -0.01547 -0.02178 -0.05838 1.85536
A26 1.93020 0.00002 -0.00006 -0.00012 -0.00018 1.93002
A27 1.92665 -0.00001 -0.00032 0.00118 0.00085 1.92750
A28 1.92392 0.00003 -0.00023 0.00024 0.00001 1.92394
A29 1.89344 -0.00001 0.00015 0.00046 0.00061 1.89405
A30 1.89855 -0.00002 -0.00029 -0.00155 -0.00184 1.89672
A31 1.89019 -0.00001 0.00077 -0.00024 0.00053 1.89071
A32 1.90642 0.00009 -0.00539 -0.00048 -0.00588 1.90054
A33 1.98152 -0.00003 0.00029 0.00263 0.00293 1.98445
A34 1.89602 -0.00001 0.00187 -0.00570 -0.00383 1.89218
A35 1.85338 -0.00004 0.00078 0.00132 0.00210 1.85549
A36 1.88555 -0.00003 0.00157 0.00042 0.00196 1.88751
A37 1.93829 0.00003 0.00076 0.00191 0.00267 1.94097
A38 1.92101 -0.00002 -0.00093 -0.00443 -0.00535 1.91565
A39 1.91540 0.00001 -0.00323 0.00353 0.00030 1.91570
D1 -0.65822 0.00011 0.00827 0.02288 0.03318 -0.62503
D2 1.37926 0.00012 0.00089 0.03869 0.04042 1.41968
D3 -2.77897 0.00010 -0.00809 0.03921 0.03393 -2.74504
D4 -2.74247 0.00002 0.01053 0.02172 0.03239 -2.71008
D5 -0.70499 0.00002 0.00315 0.03753 0.03963 -0.66536
D6 1.41996 0.00001 -0.00582 0.03805 0.03314 1.45310
D7 1.37145 0.00002 0.00502 0.01900 0.02328 1.39473
D8 -2.87426 0.00002 -0.00236 0.03480 0.03052 -2.84374
D9 -0.74931 0.00000 -0.01134 0.03532 0.02403 -0.72528
D10 0.65328 -0.00002 0.08407 0.08440 0.16159 0.81488
D11 2.82030 -0.00004 0.07995 0.08586 0.16278 2.98308
D12 -1.38287 0.00002 0.08285 0.09207 0.17248 -1.21039
D13 -1.11750 0.00002 0.00075 0.00677 0.00679 -1.11071
D14 3.07013 0.00002 0.00082 0.00551 0.00559 3.07573
D15 0.98266 0.00002 0.00021 0.00492 0.00439 0.98705
D16 3.13969 -0.00002 0.00861 0.00610 0.01582 -3.12768
D17 1.04413 -0.00002 0.00868 0.00484 0.01462 1.05876
D18 -1.04333 -0.00002 0.00807 0.00425 0.01341 -1.02992
D19 1.05791 0.00000 0.00775 0.00364 0.01103 1.06893
D20 -1.03764 0.00000 0.00781 0.00238 0.00983 -1.02781
D21 -3.12511 0.00000 0.00720 0.00178 0.00862 -3.11649
D22 0.42966 -0.00006 -0.08767 -0.10927 -0.19536 0.23431
D23 -1.70082 0.00002 -0.09783 -0.11176 -0.20825 -1.90906
D24 2.52097 0.00001 -0.09515 -0.11120 -0.20739 2.31358
D25 -1.59431 -0.00009 -0.07781 -0.12692 -0.20257 -1.79688
D26 2.55840 -0.00001 -0.08798 -0.12941 -0.21546 2.34294
D27 0.49699 -0.00002 -0.08530 -0.12884 -0.21459 0.28240
D28 2.58210 -0.00009 -0.07075 -0.12318 -0.19364 2.38846
D29 0.45162 -0.00002 -0.08092 -0.12567 -0.20653 0.24509
D30 -1.60978 -0.00003 -0.07823 -0.12510 -0.20567 -1.81545
D31 -0.06499 0.00003 0.13958 0.15916 0.29666 0.23167
D32 2.04733 0.00010 0.14050 0.16795 0.30846 2.35579
D33 -2.12088 0.00007 0.14124 0.16293 0.30590 -1.81498
D34 2.07944 0.00002 0.16125 0.16446 0.32308 2.40252
D35 -2.09142 0.00009 0.16218 0.17325 0.33488 -1.75654
D36 0.02355 0.00007 0.16292 0.16823 0.33232 0.35587
D37 -2.15810 -0.00002 0.15303 0.16204 0.31499 -1.84311
D38 -0.04577 0.00005 0.15395 0.17083 0.32679 0.28102
D39 2.06920 0.00003 0.15469 0.16581 0.32422 2.39343
D40 0.97562 0.00003 -0.02666 -0.01107 -0.04432 0.93130
D41 -1.05653 -0.00000 -0.04228 -0.01896 -0.05481 -1.11135
D42 3.10863 0.00003 -0.03488 -0.01464 -0.04937 3.05926
D43 -0.37203 0.00001 -0.14308 -0.15432 -0.29142 -0.66345
D44 -2.52470 -0.00008 -0.14672 -0.16270 -0.30765 -2.83236
D45 1.66897 -0.00002 -0.14965 -0.16446 -0.31424 1.35472
D46 -1.05489 0.00000 -0.04711 -0.02152 -0.06366 -1.11856
D47 -3.11953 0.00002 -0.04460 -0.02451 -0.06414 3.09951
D48 0.99799 0.00001 -0.04720 -0.02454 -0.06676 0.93123
D49 1.02785 -0.00001 -0.04475 -0.01710 -0.06735 0.96050
D50 -1.03679 0.00000 -0.04224 -0.02009 -0.06783 -1.10462
D51 3.08073 -0.00000 -0.04484 -0.02011 -0.07045 3.01028
D52 3.12187 -0.00003 -0.04279 -0.01318 -0.05544 3.06643
D53 1.05723 -0.00001 -0.04028 -0.01617 -0.05592 1.00131
D54 -1.10843 -0.00002 -0.04288 -0.01619 -0.05854 -1.16697
D55 -1.05247 0.00010 -0.09545 0.07499 -0.02047 -1.07294
D56 3.13572 0.00004 -0.08947 0.07315 -0.01631 3.11940
D57 1.09006 0.00008 -0.09219 0.07088 -0.02130 1.06876
Item Value Threshold Converged?
Maximum Force 0.000190 0.000450 YES
RMS Force 0.000052 0.000300 YES
Maximum Displacement 0.552927 0.001800 NO
RMS Displacement 0.173304 0.001200 NO
Predicted change in Energy=-1.345510D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.289637 -5.098220 1.892659
2 6 0 7.362910 -4.643993 3.354177
3 6 0 6.998455 -5.922469 4.129526
4 6 0 7.107656 -7.018636 3.033946
5 8 0 7.768476 -6.417812 1.961837
6 6 0 8.117175 -4.311494 0.899035
7 1 0 8.379274 -4.341846 3.583383
8 1 0 6.703120 -3.821411 3.604825
9 6 0 7.840990 -8.271160 3.471329
10 1 0 7.770486 -3.284357 0.842217
11 1 0 8.045468 -4.754137 -0.087673
12 1 0 9.159918 -4.310040 1.197251
13 1 0 6.246486 -5.112587 1.565878
14 8 0 5.742615 -5.902800 4.756892
15 1 0 8.869518 -8.016320 3.691085
16 8 0 7.884037 -9.267169 2.492876
17 1 0 7.379345 -8.638066 4.387034
18 1 0 6.089860 -7.288963 2.738271
19 1 0 7.003471 -9.542159 2.276716
20 1 0 7.694416 -6.099709 4.938129
21 1 0 5.071687 -5.678653 4.124608
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.532229 0.000000
3 C 2.401613 1.538992 0.000000
4 C 2.241349 2.409695 1.553641 0.000000
5 O 1.405487 2.291185 2.353120 1.395382 0.000000
6 C 1.513621 2.589825 3.779266 3.592436 2.384893
7 H 2.148943 1.084815 2.168711 3.013984 2.704094
8 H 2.214894 1.083877 2.185631 3.272888 3.252029
9 C 3.586604 3.660413 2.580588 1.515882 2.391385
10 H 2.150522 2.885251 4.285098 4.380394 3.327475
11 H 2.147415 3.510605 4.499556 3.968873 2.654247
12 H 2.145407 2.827205 3.983728 3.862864 2.638827
13 H 1.093232 2.159629 2.791712 2.555359 2.043734
14 O 3.353275 2.485470 1.403962 2.465151 3.490227
15 H 3.774343 3.708903 2.842063 2.128700 2.599581
16 O 4.253669 4.731508 3.827518 2.439554 2.900722
17 H 4.331334 4.125491 2.754243 2.127725 3.310971
18 H 2.637020 2.999310 2.151381 1.093805 2.044383
19 H 4.469673 5.028136 4.066335 2.636745 3.232016
20 H 3.231363 2.176674 1.081487 2.194225 2.994159
21 H 3.199656 2.629408 1.942139 2.670256 3.535054
6 7 8 9 10
6 C 0.000000
7 H 2.697284 0.000000
8 H 3.092092 1.755222 0.000000
9 C 4.729897 3.967596 4.594871 0.000000
10 H 1.085556 3.000483 3.009933 5.637854 0.000000
11 H 1.083821 3.709187 4.038120 5.007769 1.760842
12 H 1.084549 2.510785 3.474338 4.754100 1.763121
13 H 2.141473 3.035318 2.456207 4.018677 2.487706
14 O 4.801443 3.281108 2.565543 3.415403 5.127688
15 H 4.699713 3.708598 4.722074 1.082176 5.631642
16 O 5.210892 5.068853 5.682189 1.396874 6.207383
17 H 5.606225 4.483661 4.926388 1.089152 6.432800
18 H 4.044517 3.826373 3.626420 2.137415 4.738817
19 H 5.522518 5.535655 5.880565 1.934936 6.465770
20 H 4.437422 2.322595 2.819754 2.624535 4.970763
21 H 4.642030 3.608339 2.526083 3.849273 4.877526
11 12 13 14 15
11 H 0.000000
12 H 1.757912 0.000000
13 H 2.469626 3.044348 0.000000
14 O 5.485651 5.185160 3.325792 0.000000
15 H 5.059635 4.476611 4.452917 3.921790 0.000000
16 O 5.201225 5.280117 4.560860 4.585895 1.992862
17 H 5.962518 5.663652 4.655244 3.208950 1.758274
18 H 4.270328 4.546864 2.477024 2.473229 3.027111
19 H 5.440703 5.761126 4.549662 4.581044 2.794773
20 H 5.214642 4.398270 3.800393 1.970063 2.570872
21 H 5.238455 5.211156 2.871878 0.948773 4.480642
16 17 18 19 20
16 O 0.000000
17 H 2.058718 0.000000
18 H 2.681900 2.490235 0.000000
19 H 0.947492 2.326394 2.474795 0.000000
20 H 4.005998 2.616530 2.971246 4.405790 0.000000
21 H 4.842448 3.761951 2.356206 4.698210 2.778095
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.455653 0.482677 -0.345092
2 6 0 -1.469665 -0.803667 0.487285
3 6 0 -0.018484 -1.302905 0.371837
4 6 0 0.713977 -0.064252 -0.213860
5 8 0 -0.176800 1.001262 -0.078634
6 6 0 -2.503365 1.519903 -0.002293
7 1 0 -1.702478 -0.559046 1.518198
8 1 0 -2.178687 -1.551278 0.150899
9 6 0 2.032413 0.260908 0.459859
10 1 0 -3.499895 1.131785 -0.188635
11 1 0 -2.363497 2.411703 -0.602124
12 1 0 -2.428622 1.797111 1.043564
13 1 0 -1.526268 0.232148 -1.406885
14 8 0 0.155559 -2.457480 -0.407761
15 1 0 1.842054 0.531465 1.490231
16 8 0 2.703391 1.344085 -0.112656
17 1 0 2.652223 -0.634661 0.453263
18 1 0 0.897163 -0.262742 -1.273791
19 1 0 2.912678 1.150031 -1.016140
20 1 0 0.377860 -1.576379 1.340207
21 1 0 -0.235073 -2.329049 -1.262795
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0197955 1.3276177 0.8741165
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 503.2483018957 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.91D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999149 -0.012190 0.009651 -0.038210 Ang= -4.73 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749091569 A.U. after 13 cycles
NFock= 13 Conv=0.23D-08 -V/T= 2.0012
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 0.003104054 0.003191535 0.000501301
2 6 -0.001728741 0.000469668 -0.000056629
3 6 0.000245590 -0.001513843 -0.000501157
4 6 0.000802870 -0.002197195 0.005212661
5 8 -0.005064512 -0.000299546 -0.002597448
6 6 0.000359993 0.000485681 0.000547479
7 1 -0.000050827 0.000155649 -0.000079979
8 1 -0.000309548 0.000241524 -0.000530984
9 6 0.000269547 0.000879110 0.001894482
10 1 0.000041986 0.000025350 -0.000076229
11 1 -0.000068573 -0.000058982 0.000040216
12 1 -0.000006829 0.000061475 -0.000074131
13 1 0.000745500 -0.000250151 -0.000280226
14 8 0.000191038 0.000139449 -0.002550914
15 1 -0.000015548 -0.000416930 0.000047668
16 8 -0.000432178 -0.000123050 -0.000458509
17 1 0.000264376 -0.000175265 -0.000082760
18 1 0.000069424 0.000240610 -0.000958249
19 1 0.000336285 0.000065044 0.000158436
20 1 0.000879271 -0.000594070 -0.000957578
21 1 0.000366825 -0.000326062 0.000802550
-------------------------------------------------------------------
Cartesian Forces: Max 0.005212661 RMS 0.001313069
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002718942 RMS 0.000711537
Search for a local minimum.
Step number 30 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 29 30
DE= 3.62D-04 DEPred=-1.35D-04 R=-2.69D+00
Trust test=-2.69D+00 RLast= 1.31D+00 DXMaxT set to 2.52D-01
ITU= -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1
ITU= 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00069 0.00160 0.00302 0.00318 0.00375
Eigenvalues --- 0.00728 0.02663 0.03158 0.04190 0.04340
Eigenvalues --- 0.04902 0.05380 0.05572 0.05614 0.05665
Eigenvalues --- 0.05823 0.06047 0.06123 0.06773 0.07169
Eigenvalues --- 0.07927 0.08448 0.08941 0.11865 0.12443
Eigenvalues --- 0.14155 0.14464 0.15769 0.15970 0.16127
Eigenvalues --- 0.16371 0.16526 0.16849 0.19765 0.21208
Eigenvalues --- 0.22894 0.26129 0.27086 0.28036 0.29244
Eigenvalues --- 0.30111 0.31621 0.33261 0.33518 0.33690
Eigenvalues --- 0.33845 0.33901 0.33944 0.33995 0.34390
Eigenvalues --- 0.34645 0.35068 0.36139 0.41555 0.42793
Eigenvalues --- 0.47726 0.52282
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21
RFO step: Lambda=-1.20715161D-03.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.41280 0.58720 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.10931113 RMS(Int)= 0.00773956
Iteration 2 RMS(Cart)= 0.01386570 RMS(Int)= 0.00032327
Iteration 3 RMS(Cart)= 0.00010060 RMS(Int)= 0.00031853
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031853
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89549 -0.00091 -0.00610 -0.00162 -0.00812 2.88738
R2 2.65599 0.00134 0.00183 0.00161 0.00291 2.65890
R3 2.86033 0.00016 0.00105 0.00032 0.00137 2.86170
R4 2.06591 -0.00062 -0.00016 -0.00099 -0.00115 2.06476
R5 2.90827 0.00119 -0.00853 -0.00040 -0.00863 2.89965
R6 2.05000 -0.00002 0.00120 0.00008 0.00128 2.05128
R7 2.04823 0.00025 -0.00058 -0.00003 -0.00060 2.04763
R8 2.93596 -0.00272 -0.00438 -0.00266 -0.00646 2.92949
R9 2.65310 -0.00128 -0.00006 -0.00021 -0.00027 2.65283
R10 2.04372 -0.00005 -0.00027 -0.00011 -0.00037 2.04334
R11 2.63689 0.00208 0.00995 0.00275 0.01269 2.64958
R12 2.86460 0.00047 0.00348 0.00069 0.00418 2.86878
R13 2.06699 0.00013 -0.00335 -0.00033 -0.00368 2.06331
R14 2.05140 0.00001 0.00006 0.00008 0.00014 2.05155
R15 2.04813 -0.00001 -0.00002 -0.00000 -0.00002 2.04811
R16 2.04950 -0.00003 -0.00015 0.00003 -0.00012 2.04938
R17 2.04502 -0.00010 0.00034 0.00003 0.00037 2.04539
R18 2.63971 0.00025 -0.00030 0.00015 -0.00015 2.63956
R19 2.05820 -0.00012 0.00026 0.00004 0.00030 2.05850
R20 1.79292 -0.00087 -0.00097 -0.00020 -0.00117 1.79175
R21 1.79050 -0.00037 -0.00023 -0.00013 -0.00036 1.79014
A1 1.78758 -0.00059 0.00735 0.00642 0.01382 1.80141
A2 2.03301 0.00002 -0.00277 -0.00359 -0.00653 2.02648
A3 1.91202 -0.00006 0.00197 0.00055 0.00265 1.91468
A4 1.91139 0.00119 -0.00330 -0.00051 -0.00384 1.90755
A5 1.90441 -0.00071 0.00108 -0.00220 -0.00109 1.90332
A6 1.90953 0.00008 -0.00359 -0.00039 -0.00400 1.90553
A7 1.79565 0.00015 -0.00256 0.00485 0.00339 1.79903
A8 1.90594 -0.00003 -0.00180 0.00152 -0.00058 1.90536
A9 2.00033 -0.00043 -0.00036 -0.00437 -0.00504 1.99529
A10 1.92496 -0.00061 -0.00191 -0.00114 -0.00327 1.92168
A11 1.94959 0.00082 0.00193 -0.00061 0.00091 1.95049
A12 1.88608 0.00007 0.00417 -0.00008 0.00428 1.89036
A13 1.78667 0.00169 0.00387 0.00477 0.01036 1.79704
A14 2.01011 -0.00043 -0.01395 -0.00193 -0.01645 1.99366
A15 1.93952 -0.00051 0.00667 -0.00196 0.00423 1.94376
A16 1.96911 -0.00117 -0.00202 -0.00237 -0.00501 1.96410
A17 1.94591 -0.00077 0.00140 -0.00221 -0.00125 1.94466
A18 1.81710 0.00106 0.00406 0.00329 0.00770 1.82480
A19 1.84553 -0.00126 0.01057 0.00411 0.01583 1.86136
A20 1.99710 -0.00034 -0.01017 -0.00384 -0.01449 1.98261
A21 1.87506 0.00024 0.00799 0.00177 0.00960 1.88466
A22 1.92662 0.00163 -0.00644 0.00032 -0.00659 1.92003
A23 1.91706 -0.00062 -0.00343 -0.00339 -0.00706 1.91001
A24 1.90069 0.00025 0.00186 0.00097 0.00308 1.90376
A25 1.85536 0.00165 0.03428 0.01512 0.05019 1.90555
A26 1.93002 0.00013 0.00011 -0.00022 -0.00012 1.92990
A27 1.92750 -0.00019 -0.00050 0.00006 -0.00044 1.92706
A28 1.92394 0.00015 -0.00001 0.00039 0.00039 1.92432
A29 1.89405 -0.00000 -0.00036 -0.00016 -0.00051 1.89353
A30 1.89672 -0.00009 0.00108 0.00002 0.00110 1.89782
A31 1.89071 0.00001 -0.00031 -0.00011 -0.00042 1.89030
A32 1.90054 0.00049 0.00345 0.00170 0.00516 1.90570
A33 1.98445 -0.00061 -0.00172 -0.00061 -0.00233 1.98212
A34 1.89218 0.00042 0.00225 0.00009 0.00234 1.89452
A35 1.85549 -0.00004 -0.00124 -0.00048 -0.00172 1.85377
A36 1.88751 -0.00026 -0.00115 -0.00042 -0.00157 1.88594
A37 1.94097 0.00001 -0.00157 -0.00024 -0.00181 1.93915
A38 1.91565 0.00061 0.00314 0.00066 0.00380 1.91946
A39 1.91570 -0.00004 -0.00018 0.00032 0.00014 1.91584
D1 -0.62503 0.00171 -0.01948 0.01997 0.00033 -0.62470
D2 1.41968 0.00107 -0.02373 0.02180 -0.00195 1.41773
D3 -2.74504 0.00084 -0.01992 0.01984 -0.00030 -2.74534
D4 -2.71008 0.00064 -0.01902 0.01805 -0.00101 -2.71108
D5 -0.66536 0.00001 -0.02327 0.01988 -0.00329 -0.66865
D6 1.45310 -0.00023 -0.01946 0.01792 -0.00164 1.45146
D7 1.39473 0.00058 -0.01367 0.02091 0.00723 1.40196
D8 -2.84374 -0.00006 -0.01792 0.02274 0.00495 -2.83879
D9 -0.72528 -0.00030 -0.01411 0.02077 0.00660 -0.71868
D10 0.81488 -0.00159 -0.09489 -0.03744 -0.13198 0.68290
D11 2.98308 -0.00131 -0.09558 -0.03821 -0.13363 2.84946
D12 -1.21039 -0.00093 -0.10128 -0.04033 -0.14144 -1.35183
D13 -1.11071 -0.00000 -0.00399 0.00243 -0.00160 -1.11231
D14 3.07573 0.00004 -0.00328 0.00273 -0.00060 3.07513
D15 0.98705 0.00006 -0.00258 0.00257 -0.00005 0.98700
D16 -3.12768 -0.00011 -0.00929 -0.00318 -0.01243 -3.14012
D17 1.05876 -0.00007 -0.00859 -0.00288 -0.01143 1.04732
D18 -1.02992 -0.00005 -0.00788 -0.00303 -0.01088 -1.04080
D19 1.06893 -0.00001 -0.00647 0.00006 -0.00640 1.06253
D20 -1.02781 0.00004 -0.00577 0.00036 -0.00540 -1.03321
D21 -3.11649 0.00005 -0.00506 0.00020 -0.00485 -3.12134
D22 0.23431 -0.00026 0.11471 0.00450 0.11912 0.35343
D23 -1.90906 0.00025 0.12228 0.00519 0.12738 -1.78168
D24 2.31358 -0.00045 0.12178 0.00369 0.12561 2.43919
D25 -1.79688 -0.00004 0.11895 0.00070 0.11946 -1.67742
D26 2.34294 0.00048 0.12651 0.00139 0.12772 2.47066
D27 0.28240 -0.00022 0.12601 -0.00011 0.12594 0.40834
D28 2.38846 -0.00025 0.11370 0.00197 0.11567 2.50414
D29 0.24509 0.00027 0.12127 0.00265 0.12393 0.36902
D30 -1.81545 -0.00044 0.12077 0.00115 0.12215 -1.69330
D31 0.23167 -0.00077 -0.17420 -0.02706 -0.20112 0.03055
D32 2.35579 0.00017 -0.18113 -0.02609 -0.20719 2.14860
D33 -1.81498 0.00045 -0.17962 -0.02604 -0.20574 -2.02072
D34 2.40252 -0.00084 -0.18971 -0.02758 -0.21710 2.18542
D35 -1.75654 0.00011 -0.19664 -0.02661 -0.22317 -1.97972
D36 0.35587 0.00039 -0.19514 -0.02656 -0.22172 0.13414
D37 -1.84311 -0.00078 -0.18496 -0.02644 -0.21147 -2.05458
D38 0.28102 0.00017 -0.19189 -0.02548 -0.21754 0.06348
D39 2.39343 0.00045 -0.19038 -0.02543 -0.21609 2.17734
D40 0.93130 0.00045 0.02602 0.01091 0.03762 0.96891
D41 -1.11135 -0.00059 0.03219 0.00778 0.03930 -1.07205
D42 3.05926 0.00031 0.02899 0.00965 0.03863 3.09789
D43 -0.66345 0.00143 0.17112 0.04045 0.21145 -0.45200
D44 -2.83236 0.00169 0.18065 0.04231 0.22298 -2.60938
D45 1.35472 0.00074 0.18452 0.04307 0.22774 1.58246
D46 -1.11856 0.00019 0.03738 0.00299 0.04000 -1.07856
D47 3.09951 0.00029 0.03766 0.00281 0.04010 3.13961
D48 0.93123 0.00039 0.03920 0.00348 0.04231 0.97354
D49 0.96050 -0.00048 0.03955 0.00592 0.04587 1.00637
D50 -1.10462 -0.00039 0.03983 0.00574 0.04597 -1.05865
D51 3.01028 -0.00028 0.04137 0.00642 0.04819 3.05847
D52 3.06643 -0.00008 0.03255 0.00255 0.03508 3.10151
D53 1.00131 0.00002 0.03283 0.00237 0.03518 1.03649
D54 -1.16697 0.00012 0.03437 0.00305 0.03739 -1.12958
D55 -1.07294 -0.00001 0.01202 0.01408 0.02610 -1.04684
D56 3.11940 -0.00023 0.00958 0.01265 0.02223 -3.14155
D57 1.06876 0.00010 0.01251 0.01356 0.02607 1.09483
Item Value Threshold Converged?
Maximum Force 0.002719 0.000450 NO
RMS Force 0.000712 0.000300 NO
Maximum Displacement 0.412680 0.001800 NO
RMS Displacement 0.116302 0.001200 NO
Predicted change in Energy=-8.380876D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.233012 -5.071774 1.907005
2 6 0 7.412288 -4.687094 3.374814
3 6 0 6.929005 -5.936699 4.122737
4 6 0 7.030902 -7.047461 3.046165
5 8 0 7.550095 -6.442533 1.892744
6 6 0 8.115363 -4.343731 0.914703
7 1 0 8.466085 -4.517982 3.572813
8 1 0 6.863344 -3.802259 3.674521
9 6 0 7.907703 -8.215759 3.459572
10 1 0 7.888689 -3.282039 0.909843
11 1 0 7.960861 -4.732790 -0.085001
12 1 0 9.160121 -4.475706 1.173884
13 1 0 6.187008 -4.944621 1.617977
14 8 0 5.636333 -5.823565 4.658369
15 1 0 8.917610 -7.862292 3.622921
16 8 0 7.997087 -9.217390 2.490149
17 1 0 7.532843 -8.613994 4.401639
18 1 0 6.022387 -7.412785 2.842236
19 1 0 7.134765 -9.564433 2.307542
20 1 0 7.558179 -6.153781 4.974912
21 1 0 5.021321 -5.593313 3.974454
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527934 0.000000
3 C 2.397913 1.534427 0.000000
4 C 2.289514 2.413462 1.550220 0.000000
5 O 1.407028 2.301541 2.369492 1.402098 0.000000
6 C 1.514348 2.581542 3.773125 3.609617 2.383498
7 H 2.145243 1.085491 2.162820 2.955567 2.713958
8 H 2.207359 1.083557 2.181982 3.309719 3.258436
9 C 3.570758 3.564281 2.567441 1.518093 2.393148
10 H 2.151137 2.877015 4.276786 4.413396 3.327080
11 H 2.147734 3.503333 4.496575 4.003339 2.646399
12 H 2.146278 2.818456 3.975942 3.827915 2.641468
13 H 1.092625 2.157338 2.794387 2.678397 2.043831
14 O 3.268727 2.468420 1.403817 2.458036 3.419691
15 H 3.683644 3.522703 2.812877 2.134542 2.622847
16 O 4.255585 4.652764 3.816946 2.439521 2.873417
17 H 4.342859 4.060720 2.758680 2.131497 3.318146
18 H 2.796534 3.105617 2.154174 1.091856 2.043726
19 H 4.511548 5.000453 4.061739 2.625167 3.176604
20 H 3.269331 2.175493 1.081290 2.190148 3.095675
21 H 3.072121 2.626314 1.944006 2.648524 3.383695
6 7 8 9 10
6 C 0.000000
7 H 2.686804 0.000000
8 H 3.078528 1.758233 0.000000
9 C 4.638111 3.741413 4.540470 0.000000
10 H 1.085631 2.992047 2.994228 5.553653 0.000000
11 H 1.083811 3.698783 4.025473 4.969697 1.760569
12 H 1.084487 2.497665 3.461488 4.558609 1.763830
13 H 2.138741 3.032753 2.447813 4.129479 2.482206
14 O 4.727634 3.300072 2.561092 3.509819 5.058053
15 H 4.512019 3.375026 4.550444 1.082374 5.422009
16 O 5.123336 4.845262 5.657893 1.396795 6.143087
17 H 5.543752 4.281963 4.912202 1.089313 6.383495
18 H 4.185095 3.858145 3.799447 2.140160 4.927503
19 H 5.491566 5.370288 5.928317 1.934820 6.480002
20 H 4.480182 2.337951 2.775513 2.582668 4.988078
21 H 4.527320 3.630985 2.586674 3.933640 4.791203
11 12 13 14 15
11 H 0.000000
12 H 1.757586 0.000000
13 H 2.468109 3.042449 0.000000
14 O 5.393772 5.135702 3.212439 0.000000
15 H 4.945486 4.186354 4.470882 3.999418 0.000000
16 O 5.171494 5.056558 4.721613 4.668231 1.991689
17 H 5.947846 5.494712 4.798368 3.383660 1.757566
18 H 4.416873 4.610337 2.760026 2.443971 3.032135
19 H 5.454490 5.593066 4.766173 4.665381 2.793929
20 H 5.271061 4.453085 3.822459 1.975535 2.568062
21 H 5.085329 5.120733 2.707880 0.948153 4.522490
16 17 18 19 20
16 O 0.000000
17 H 2.057523 0.000000
18 H 2.698148 2.481152 0.000000
19 H 0.947303 2.333890 2.480498 0.000000
20 H 3.968928 2.526248 2.914113 4.350481 0.000000
21 H 4.918565 3.951550 2.365275 4.797399 2.784007
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.451072 0.496958 -0.337957
2 6 0 -1.433758 -0.698718 0.613170
3 6 0 -0.048437 -1.313298 0.373082
4 6 0 0.745823 -0.143141 -0.261792
5 8 0 -0.122060 0.957405 -0.299955
6 6 0 -2.384140 1.630433 0.033352
7 1 0 -1.511663 -0.342123 1.635452
8 1 0 -2.226878 -1.416828 0.441776
9 6 0 2.008872 0.217487 0.499301
10 1 0 -3.417040 1.296882 0.012015
11 1 0 -2.274370 2.453854 -0.662762
12 1 0 -2.155869 1.993684 1.029370
13 1 0 -1.682513 0.158666 -1.350786
14 8 0 -0.059180 -2.458912 -0.438185
15 1 0 1.742651 0.541669 1.497082
16 8 0 2.725377 1.270224 -0.074632
17 1 0 2.626816 -0.675199 0.587950
18 1 0 1.012947 -0.430674 -1.280673
19 1 0 2.985088 1.038297 -0.955622
20 1 0 0.403322 -1.640543 1.299371
21 1 0 -0.479317 -2.265737 -1.265931
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9947042 1.3449848 0.8902321
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 503.9126729377 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.04D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999691 0.008427 -0.005650 0.022695 Ang= 2.85 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749529737 A.U. after 12 cycles
NFock= 12 Conv=0.65D-08 -V/T= 2.0012
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 -0.000279681 -0.000325716 0.000292820
2 6 -0.000012779 -0.000068060 0.000158202
3 6 -0.000168865 0.000170853 -0.000436988
4 6 -0.000224389 0.000521898 -0.000046139
5 8 0.000594924 -0.000174641 -0.000060675
6 6 0.000053511 -0.000042511 -0.000075620
7 1 -0.000012632 0.000114820 -0.000004129
8 1 0.000070588 0.000043782 0.000046045
9 6 -0.000145052 -0.000048426 -0.000097131
10 1 -0.000007436 -0.000008063 -0.000013518
11 1 -0.000003299 0.000005667 -0.000006269
12 1 -0.000029301 -0.000017652 0.000014023
13 1 -0.000107225 0.000078472 -0.000032054
14 8 0.000206197 -0.000040648 0.000004021
15 1 -0.000070745 0.000002660 -0.000046755
16 8 0.000021619 -0.000107833 0.000000905
17 1 0.000028231 -0.000029471 -0.000018385
18 1 0.000028542 -0.000066595 0.000033866
19 1 0.000058082 0.000065841 0.000032630
20 1 -0.000188382 0.000000808 0.000110066
21 1 0.000188092 -0.000075185 0.000145086
-------------------------------------------------------------------
Cartesian Forces: Max 0.000594924 RMS 0.000156239
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000315515 RMS 0.000084542
Search for a local minimum.
Step number 31 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 23 25 26 28 29
30 31
DE= -4.38D-04 DEPred=-8.38D-04 R= 5.23D-01
TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 4.2426D-01 2.6414D+00
Trust test= 5.23D-01 RLast= 8.80D-01 DXMaxT set to 4.24D-01
ITU= 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1
ITU= 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00013 0.00181 0.00313 0.00325 0.00369
Eigenvalues --- 0.00653 0.02216 0.02980 0.04238 0.04377
Eigenvalues --- 0.04970 0.05385 0.05556 0.05605 0.05651
Eigenvalues --- 0.05856 0.06000 0.06162 0.06767 0.07297
Eigenvalues --- 0.07885 0.08431 0.09053 0.11859 0.12195
Eigenvalues --- 0.14042 0.14689 0.15773 0.15931 0.16169
Eigenvalues --- 0.16381 0.16544 0.16935 0.19112 0.21824
Eigenvalues --- 0.23283 0.25900 0.27362 0.28446 0.29346
Eigenvalues --- 0.29867 0.31573 0.33465 0.33518 0.33721
Eigenvalues --- 0.33835 0.33901 0.33946 0.33997 0.34655
Eigenvalues --- 0.34709 0.35247 0.36446 0.42547 0.42972
Eigenvalues --- 0.48383 0.54645
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22
RFO step: Lambda=-7.31103252D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.23140 0.12707 -1.23075 0.13303 -0.15779
RFO-DIIS coefs: 0.89703 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.05013530 RMS(Int)= 0.00118058
Iteration 2 RMS(Cart)= 0.00164308 RMS(Int)= 0.00056192
Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00056192
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056192
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88738 0.00007 0.00193 0.00017 0.00279 2.89017
R2 2.65890 -0.00003 -0.00075 -0.00003 -0.00036 2.65854
R3 2.86170 0.00003 -0.00047 0.00033 -0.00014 2.86156
R4 2.06476 0.00012 -0.00018 0.00042 0.00024 2.06500
R5 2.89965 -0.00018 0.00404 -0.00052 0.00348 2.90313
R6 2.05128 0.00000 -0.00059 0.00019 -0.00039 2.05089
R7 2.04763 0.00001 0.00032 0.00004 0.00036 2.04799
R8 2.92949 -0.00003 0.00212 -0.00105 0.00034 2.92983
R9 2.65283 -0.00032 -0.00036 -0.00086 -0.00122 2.65161
R10 2.04334 -0.00002 0.00014 -0.00002 0.00011 2.04345
R11 2.64958 -0.00013 -0.00403 0.00025 -0.00412 2.64546
R12 2.86878 -0.00001 -0.00181 0.00036 -0.00144 2.86734
R13 2.06331 -0.00001 0.00169 -0.00010 0.00159 2.06490
R14 2.05155 -0.00001 -0.00002 -0.00002 -0.00004 2.05151
R15 2.04811 0.00000 0.00002 0.00001 0.00002 2.04813
R16 2.04938 -0.00002 0.00007 -0.00005 0.00002 2.04940
R17 2.04539 -0.00007 -0.00019 -0.00017 -0.00036 2.04503
R18 2.63956 0.00001 0.00024 0.00016 0.00039 2.63995
R19 2.05850 -0.00001 -0.00016 -0.00011 -0.00027 2.05823
R20 1.79175 -0.00024 0.00029 -0.00042 -0.00014 1.79161
R21 1.79014 -0.00008 0.00012 -0.00033 -0.00021 1.78994
A1 1.80141 0.00017 -0.00140 0.00032 -0.00171 1.79970
A2 2.02648 -0.00002 -0.00010 0.00012 0.00058 2.02706
A3 1.91468 -0.00000 -0.00054 0.00050 -0.00025 1.91442
A4 1.90755 -0.00020 0.00126 -0.00106 0.00047 1.90802
A5 1.90332 0.00005 -0.00139 0.00036 -0.00095 1.90237
A6 1.90553 0.00001 0.00189 -0.00020 0.00157 1.90710
A7 1.79903 -0.00017 0.00429 -0.00072 0.00191 1.80095
A8 1.90536 0.00001 0.00053 -0.00026 0.00072 1.90608
A9 1.99529 0.00010 -0.00115 0.00058 -0.00008 1.99521
A10 1.92168 0.00012 -0.00007 0.00085 0.00116 1.92285
A11 1.95049 0.00002 -0.00130 0.00054 -0.00017 1.95032
A12 1.89036 -0.00008 -0.00200 -0.00091 -0.00320 1.88715
A13 1.79704 0.00002 0.00172 0.00058 -0.00020 1.79683
A14 1.99366 0.00005 0.00596 0.00094 0.00770 2.00136
A15 1.94376 0.00004 -0.00483 0.00035 -0.00374 1.94002
A16 1.96410 0.00001 -0.00067 0.00068 0.00089 1.96500
A17 1.94466 0.00003 -0.00177 -0.00094 -0.00206 1.94261
A18 1.82480 -0.00015 -0.00061 -0.00158 -0.00272 1.82208
A19 1.86136 0.00014 -0.00214 0.00008 -0.00426 1.85711
A20 1.98261 0.00004 0.00303 0.00041 0.00456 1.98716
A21 1.88466 0.00000 -0.00386 0.00015 -0.00353 1.88113
A22 1.92003 -0.00016 0.00268 -0.00036 0.00317 1.92321
A23 1.91001 0.00005 0.00020 0.00051 0.00119 1.91120
A24 1.90376 -0.00006 -0.00010 -0.00074 -0.00131 1.90245
A25 1.90555 -0.00028 -0.01128 -0.00069 -0.01462 1.89093
A26 1.92990 0.00001 -0.00017 0.00018 0.00001 1.92991
A27 1.92706 0.00001 0.00034 -0.00015 0.00019 1.92725
A28 1.92432 -0.00004 0.00009 -0.00014 -0.00005 1.92428
A29 1.89353 -0.00001 0.00014 -0.00012 0.00002 1.89355
A30 1.89782 0.00002 -0.00054 0.00017 -0.00037 1.89745
A31 1.89030 0.00001 0.00014 0.00006 0.00020 1.89049
A32 1.90570 -0.00007 -0.00144 -0.00063 -0.00207 1.90363
A33 1.98212 0.00013 0.00074 0.00043 0.00117 1.98329
A34 1.89452 0.00002 -0.00122 0.00095 -0.00028 1.89425
A35 1.85377 -0.00004 0.00078 -0.00055 0.00023 1.85400
A36 1.88594 0.00002 0.00058 -0.00012 0.00046 1.88640
A37 1.93915 -0.00007 0.00058 -0.00016 0.00042 1.93957
A38 1.91946 -0.00008 -0.00155 0.00040 -0.00114 1.91831
A39 1.91584 -0.00007 0.00022 -0.00065 -0.00043 1.91541
D1 -0.62470 -0.00014 0.01574 -0.00059 0.01538 -0.60932
D2 1.41773 -0.00008 0.01805 -0.00010 0.01801 1.43574
D3 -2.74534 -0.00011 0.01507 -0.00108 0.01435 -2.73100
D4 -2.71108 0.00000 0.01521 0.00044 0.01566 -2.69542
D5 -0.66865 0.00006 0.01753 0.00093 0.01829 -0.65036
D6 1.45146 0.00003 0.01455 -0.00005 0.01463 1.46609
D7 1.40196 0.00001 0.01320 0.00020 0.01330 1.41526
D8 -2.83879 0.00007 0.01551 0.00069 0.01593 -2.82286
D9 -0.71868 0.00004 0.01253 -0.00029 0.01227 -0.70641
D10 0.68290 0.00015 0.04038 0.00047 0.04005 0.72294
D11 2.84946 0.00012 0.04009 0.00024 0.03998 2.88944
D12 -1.35183 0.00004 0.04231 -0.00042 0.04160 -1.31022
D13 -1.11231 0.00002 0.00283 -0.00081 0.00192 -1.11039
D14 3.07513 0.00002 0.00255 -0.00068 0.00177 3.07690
D15 0.98700 0.00003 0.00210 -0.00057 0.00143 0.98844
D16 -3.14012 -0.00004 0.00379 -0.00053 0.00340 -3.13672
D17 1.04732 -0.00004 0.00351 -0.00040 0.00325 1.05058
D18 -1.04080 -0.00004 0.00306 -0.00029 0.00292 -1.03788
D19 1.06253 0.00001 0.00360 -0.00022 0.00334 1.06587
D20 -1.03321 0.00001 0.00332 -0.00008 0.00319 -1.03002
D21 -3.12134 0.00001 0.00287 0.00003 0.00285 -3.11848
D22 0.35343 -0.00003 -0.05966 0.00036 -0.05920 0.29423
D23 -1.78168 -0.00009 -0.06322 -0.00139 -0.06449 -1.84617
D24 2.43919 0.00003 -0.06308 -0.00024 -0.06354 2.37564
D25 -1.67742 -0.00001 -0.06247 0.00066 -0.06155 -1.73897
D26 2.47066 -0.00007 -0.06604 -0.00109 -0.06685 2.40381
D27 0.40834 0.00005 -0.06589 0.00006 -0.06589 0.34244
D28 2.50414 -0.00000 -0.05904 0.00089 -0.05818 2.44595
D29 0.36902 -0.00006 -0.06260 -0.00086 -0.06348 0.30555
D30 -1.69330 0.00006 -0.06246 0.00028 -0.06253 -1.75582
D31 0.03055 0.00010 0.08488 -0.00016 0.08448 0.11503
D32 2.14860 0.00002 0.08860 -0.00031 0.08831 2.23691
D33 -2.02072 -0.00003 0.08770 -0.00087 0.08707 -1.93365
D34 2.18542 0.00019 0.09284 0.00173 0.09422 2.27963
D35 -1.97972 0.00010 0.09656 0.00158 0.09804 -1.88167
D36 0.13414 0.00005 0.09566 0.00102 0.09681 0.23095
D37 -2.05458 0.00003 0.09043 -0.00045 0.09000 -1.96458
D38 0.06348 -0.00006 0.09415 -0.00060 0.09382 0.15730
D39 2.17734 -0.00011 0.09325 -0.00117 0.09259 2.26992
D40 0.96891 0.00004 -0.01008 0.00240 -0.00868 0.96023
D41 -1.07205 -0.00003 -0.01595 0.00051 -0.01445 -1.08650
D42 3.09789 0.00002 -0.01301 0.00229 -0.01071 3.08718
D43 -0.45200 -0.00012 -0.07981 -0.00011 -0.07926 -0.53126
D44 -2.60938 -0.00016 -0.08375 -0.00044 -0.08403 -2.69340
D45 1.58246 -0.00001 -0.08542 0.00037 -0.08511 1.49735
D46 -1.07856 -0.00004 -0.02048 0.00052 -0.01928 -1.09784
D47 3.13961 -0.00003 -0.02094 0.00137 -0.01889 3.12072
D48 0.97354 -0.00004 -0.02129 0.00056 -0.02004 0.95350
D49 1.00637 0.00005 -0.01931 0.00063 -0.01943 0.98694
D50 -1.05865 0.00007 -0.01977 0.00149 -0.01903 -1.07768
D51 3.05847 0.00005 -0.02012 0.00068 -0.02019 3.03828
D52 3.10151 -0.00002 -0.01749 0.00058 -0.01684 3.08466
D53 1.03649 -0.00001 -0.01795 0.00143 -0.01645 1.02004
D54 -1.12958 -0.00003 -0.01830 0.00062 -0.01761 -1.14718
D55 -1.04684 -0.00003 -0.00732 -0.00146 -0.00877 -1.05561
D56 -3.14155 0.00001 -0.00648 -0.00056 -0.00705 3.13459
D57 1.09483 0.00004 -0.00794 -0.00001 -0.00795 1.08688
Item Value Threshold Converged?
Maximum Force 0.000316 0.000450 YES
RMS Force 0.000085 0.000300 YES
Maximum Displacement 0.164147 0.001800 NO
RMS Displacement 0.050176 0.001200 NO
Predicted change in Energy=-7.658508D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.252858 -5.079093 1.895772
2 6 0 7.383816 -4.665687 3.362416
3 6 0 6.959533 -5.931504 4.122558
4 6 0 7.058626 -7.036678 3.039734
5 8 0 7.628359 -6.434803 1.911496
6 6 0 8.124801 -4.329084 0.910769
7 1 0 8.421698 -4.431119 3.576004
8 1 0 6.780532 -3.809325 3.640272
9 6 0 7.881344 -8.239080 3.463586
10 1 0 7.855101 -3.277800 0.885958
11 1 0 8.007054 -4.737809 -0.086102
12 1 0 9.168513 -4.414019 1.192874
13 1 0 6.208415 -5.002859 1.583634
14 8 0 5.686350 -5.863700 4.708470
15 1 0 8.901462 -7.924610 3.641324
16 8 0 7.945645 -9.243381 2.494638
17 1 0 7.477651 -8.622109 4.399860
18 1 0 6.043420 -7.365278 2.804443
19 1 0 7.073761 -9.561019 2.304642
20 1 0 7.626087 -6.131535 4.950213
21 1 0 5.039975 -5.641508 4.051439
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.529411 0.000000
3 C 2.402337 1.536270 0.000000
4 C 2.275635 2.414844 1.550399 0.000000
5 O 1.406840 2.301030 2.364198 1.399918 0.000000
6 C 1.514275 2.583202 3.773750 3.605591 2.383686
7 H 2.146913 1.085283 2.165134 2.989061 2.722999
8 H 2.208774 1.083749 2.183641 3.294509 3.255858
9 C 3.583093 3.609281 2.570775 1.517328 2.393408
10 H 2.151064 2.877704 4.280160 4.404803 3.327132
11 H 2.147815 3.505125 4.498336 3.994392 2.648319
12 H 2.146188 2.820530 3.970567 3.839382 2.640465
13 H 1.092750 2.158546 2.805833 2.641876 2.043086
14 O 3.313733 2.475579 1.403171 2.458394 3.452626
15 H 3.723146 3.605775 2.824030 2.132223 2.613928
16 O 4.263788 4.692971 3.819826 2.439974 2.885972
17 H 4.344416 4.091255 2.754032 2.130519 3.316470
18 H 2.741362 3.065255 2.152301 1.092696 2.043324
19 H 4.504099 5.017897 4.060941 2.629236 3.199276
20 H 3.252160 2.174512 1.081350 2.188886 3.053813
21 H 3.140074 2.630698 1.942643 2.654242 3.450857
6 7 8 9 10
6 C 0.000000
7 H 2.683661 0.000000
8 H 3.086648 1.756184 0.000000
9 C 4.675919 3.847751 4.567903 0.000000
10 H 1.085611 2.981195 3.003908 5.590989 0.000000
11 H 1.083823 3.698243 4.031414 4.987483 1.760572
12 H 1.084496 2.497465 3.472443 4.630770 1.763588
13 H 2.139919 3.032333 2.445731 4.099517 2.484784
14 O 4.766930 3.288905 2.561003 3.465569 5.099211
15 H 4.581150 3.526886 4.629678 1.082184 5.502704
16 O 5.166338 4.955184 5.674410 1.397003 6.179337
17 H 5.569795 4.374284 4.921975 1.089168 6.407153
18 H 4.139640 3.854972 3.726493 2.139151 4.865208
19 H 5.515497 5.454280 5.912010 1.934648 6.488605
20 H 4.451365 2.326556 2.797064 2.591710 4.971360
21 H 4.593737 3.623138 2.560369 3.894398 4.851012
11 12 13 14 15
11 H 0.000000
12 H 1.757727 0.000000
13 H 2.468475 3.043288 0.000000
14 O 5.444375 5.156205 3.283017 0.000000
15 H 4.984914 4.288411 4.474731 3.965237 0.000000
16 O 5.192703 5.149051 4.672251 4.629008 1.991891
17 H 5.957508 5.554439 4.758262 3.303456 1.757590
18 H 4.372036 4.590565 2.664324 2.451032 3.030120
19 H 5.463519 5.667064 4.695263 4.623145 2.793750
20 H 5.239472 4.409822 3.823291 1.973007 2.560252
21 H 5.171023 5.169424 2.804138 0.948082 4.504646
16 17 18 19 20
16 O 0.000000
17 H 2.057880 0.000000
18 H 2.691043 2.486362 0.000000
19 H 0.947193 2.331226 2.476425 0.000000
20 H 3.976877 2.554971 2.937905 4.366401 0.000000
21 H 4.882627 3.866218 2.352294 4.748700 2.781348
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.460354 0.486680 -0.345857
2 6 0 -1.452670 -0.751262 0.552218
3 6 0 -0.031411 -1.306009 0.372203
4 6 0 0.734140 -0.106921 -0.244124
5 8 0 -0.148517 0.979438 -0.221476
6 6 0 -2.442584 1.576604 0.028732
7 1 0 -1.607670 -0.446225 1.582153
8 1 0 -2.206251 -1.488829 0.301974
9 6 0 2.015964 0.244400 0.487850
10 1 0 -3.463077 1.215988 -0.055539
11 1 0 -2.325338 2.432610 -0.625621
12 1 0 -2.271518 1.901652 1.049130
13 1 0 -1.631329 0.188043 -1.383010
14 8 0 0.050280 -2.461782 -0.419254
15 1 0 1.774086 0.551468 1.496971
16 8 0 2.715490 1.308350 -0.086860
17 1 0 2.637284 -0.648284 0.545865
18 1 0 0.973818 -0.360709 -1.279561
19 1 0 2.958713 1.088578 -0.975520
20 1 0 0.396178 -1.599195 1.321164
21 1 0 -0.351429 -2.304094 -1.263424
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0048068 1.3361560 0.8819115
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 503.4586341042 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.99D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999922 -0.003522 0.002895 -0.011639 Ang= -1.43 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749584727 A.U. after 11 cycles
NFock= 11 Conv=0.77D-08 -V/T= 2.0012
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 0.000354303 0.000163619 0.000129087
2 6 -0.000273172 0.000143061 -0.000006316
3 6 0.000293465 -0.000334479 -0.000092075
4 6 -0.000238780 -0.000026004 0.000556700
5 8 -0.000382418 -0.000076694 -0.000174818
6 6 0.000026732 0.000048050 0.000045625
7 1 -0.000055780 0.000041377 0.000011294
8 1 -0.000075845 0.000034817 -0.000116894
9 6 0.000139715 0.000177397 0.000237592
10 1 0.000007505 0.000005731 -0.000018127
11 1 -0.000014871 -0.000014055 0.000012054
12 1 -0.000024179 -0.000007345 0.000009088
13 1 0.000101942 0.000020384 -0.000012275
14 8 0.000064437 -0.000007609 -0.000350277
15 1 0.000004590 -0.000057417 0.000010347
16 8 -0.000048427 0.000050623 -0.000041530
17 1 -0.000000766 -0.000002735 -0.000023219
18 1 -0.000059984 0.000032192 -0.000213815
19 1 -0.000017026 -0.000038137 0.000011918
20 1 0.000142536 -0.000097390 -0.000104186
21 1 0.000056024 -0.000055387 0.000129827
-------------------------------------------------------------------
Cartesian Forces: Max 0.000556700 RMS 0.000150402
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000495570 RMS 0.000087274
Search for a local minimum.
Step number 32 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 30 31 32
DE= -5.50D-05 DEPred=-7.66D-06 R= 7.18D+00
TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 7.1352D-01 1.1360D+00
Trust test= 7.18D+00 RLast= 3.79D-01 DXMaxT set to 7.14D-01
ITU= 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1
ITU= 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00005 0.00162 0.00300 0.00318 0.00369
Eigenvalues --- 0.00621 0.02168 0.02989 0.04212 0.04382
Eigenvalues --- 0.04912 0.05384 0.05559 0.05606 0.05655
Eigenvalues --- 0.05869 0.05985 0.06166 0.06826 0.07317
Eigenvalues --- 0.07884 0.08447 0.09059 0.11862 0.12294
Eigenvalues --- 0.14070 0.14659 0.15764 0.15925 0.16172
Eigenvalues --- 0.16370 0.16576 0.16964 0.18921 0.21621
Eigenvalues --- 0.23336 0.26040 0.27303 0.28630 0.29352
Eigenvalues --- 0.29776 0.31496 0.33467 0.33538 0.33716
Eigenvalues --- 0.33833 0.33899 0.33946 0.33996 0.34652
Eigenvalues --- 0.34686 0.35249 0.36352 0.42400 0.42946
Eigenvalues --- 0.48347 0.54503
Eigenvalue 1 is 5.37D-05 Eigenvector:
D35 D36 D38 D39 D34
1 -0.24517 -0.24200 -0.23764 -0.23447 -0.23264
D37 D32 D33 D31 D27
1 -0.22511 -0.22263 -0.21946 -0.21010 0.20541
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23
RFO step: Lambda=-9.95977037D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
RFO-DIIS uses 6 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: -0.41145 1.78551 0.17385 -0.52799 -0.09443
RFO-DIIS coefs: 0.07451 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.02569212 RMS(Int)= 0.00034063
Iteration 2 RMS(Cart)= 0.00053055 RMS(Int)= 0.00017091
Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017091
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89017 -0.00013 -0.00133 0.00021 -0.00138 2.88879
R2 2.65854 0.00012 0.00040 -0.00002 0.00052 2.65906
R3 2.86156 -0.00002 -0.00011 0.00030 0.00019 2.86175
R4 2.06500 -0.00009 -0.00085 0.00063 -0.00021 2.06479
R5 2.90313 0.00011 -0.00060 -0.00097 -0.00182 2.90131
R6 2.05089 -0.00004 0.00005 0.00008 0.00013 2.05102
R7 2.04799 0.00004 -0.00023 0.00008 -0.00016 2.04783
R8 2.92983 -0.00050 0.00055 -0.00137 -0.00071 2.92912
R9 2.65161 -0.00020 0.00172 -0.00147 0.00025 2.65186
R10 2.04345 0.00003 -0.00007 -0.00000 -0.00007 2.04339
R11 2.64546 0.00013 0.00183 0.00020 0.00233 2.64780
R12 2.86734 -0.00001 0.00068 0.00007 0.00075 2.86809
R13 2.06490 0.00009 -0.00072 -0.00006 -0.00078 2.06412
R14 2.05151 0.00000 0.00008 -0.00006 0.00002 2.05153
R15 2.04813 -0.00000 -0.00001 0.00000 -0.00000 2.04813
R16 2.04940 -0.00002 0.00009 -0.00008 0.00000 2.04940
R17 2.04503 -0.00001 0.00036 -0.00026 0.00010 2.04513
R18 2.63995 0.00001 -0.00033 0.00019 -0.00014 2.63981
R19 2.05823 -0.00002 0.00027 -0.00012 0.00015 2.05838
R20 1.79161 -0.00014 0.00060 -0.00056 0.00003 1.79165
R21 1.78994 0.00003 0.00038 -0.00033 0.00005 1.78998
A1 1.79970 -0.00001 0.00152 0.00081 0.00260 1.80230
A2 2.02706 -0.00000 -0.00107 0.00015 -0.00113 2.02593
A3 1.91442 -0.00002 -0.00031 0.00046 0.00022 1.91465
A4 1.90802 0.00009 0.00104 -0.00155 -0.00062 1.90740
A5 1.90237 -0.00006 -0.00036 0.00020 -0.00020 1.90217
A6 1.90710 0.00000 -0.00070 -0.00006 -0.00070 1.90640
A7 1.80095 -0.00006 0.00107 -0.00109 0.00008 1.80103
A8 1.90608 0.00001 0.00057 -0.00015 0.00035 1.90643
A9 1.99521 -0.00004 -0.00166 0.00072 -0.00094 1.99427
A10 1.92285 -0.00006 -0.00139 0.00105 -0.00038 1.92246
A11 1.95032 0.00014 -0.00092 0.00063 -0.00031 1.95001
A12 1.88715 -0.00000 0.00221 -0.00108 0.00115 1.88830
A13 1.79683 0.00020 0.00003 0.00091 0.00128 1.79812
A14 2.00136 -0.00007 -0.00434 0.00041 -0.00397 1.99739
A15 1.94002 -0.00001 0.00090 0.00071 0.00144 1.94147
A16 1.96500 -0.00019 -0.00116 0.00042 -0.00092 1.96408
A17 1.94261 -0.00006 0.00145 -0.00072 0.00067 1.94327
A18 1.82208 0.00012 0.00311 -0.00169 0.00151 1.82359
A19 1.85711 -0.00006 0.00211 0.00026 0.00301 1.86012
A20 1.98716 -0.00016 -0.00277 0.00059 -0.00256 1.98460
A21 1.88113 0.00009 0.00186 0.00002 0.00186 1.88298
A22 1.92321 0.00013 -0.00086 -0.00008 -0.00115 1.92205
A23 1.91120 -0.00007 -0.00156 0.00030 -0.00144 1.90976
A24 1.90245 0.00007 0.00126 -0.00104 0.00036 1.90281
A25 1.89093 0.00005 0.00946 -0.00118 0.00952 1.90045
A26 1.92991 0.00004 -0.00017 0.00005 -0.00012 1.92979
A27 1.92725 -0.00004 -0.00001 0.00001 -0.00000 1.92725
A28 1.92428 -0.00002 0.00025 -0.00010 0.00016 1.92443
A29 1.89355 0.00000 0.00009 -0.00016 -0.00007 1.89348
A30 1.89745 0.00000 -0.00001 0.00018 0.00017 1.89762
A31 1.89049 0.00002 -0.00015 0.00002 -0.00013 1.89036
A32 1.90363 0.00008 0.00201 -0.00071 0.00130 1.90493
A33 1.98329 -0.00012 -0.00109 0.00066 -0.00043 1.98286
A34 1.89425 0.00003 -0.00072 0.00085 0.00014 1.89438
A35 1.85400 0.00002 0.00001 -0.00039 -0.00038 1.85362
A36 1.88640 -0.00002 -0.00026 -0.00010 -0.00035 1.88605
A37 1.93957 0.00002 0.00014 -0.00039 -0.00025 1.93932
A38 1.91831 0.00009 0.00028 0.00014 0.00042 1.91873
A39 1.91541 0.00002 0.00075 -0.00052 0.00023 1.91564
D1 -0.60932 0.00019 -0.00127 -0.00046 -0.00178 -0.61110
D2 1.43574 0.00010 -0.00210 0.00012 -0.00203 1.43371
D3 -2.73100 0.00008 0.00004 -0.00090 -0.00093 -2.73193
D4 -2.69542 0.00009 -0.00303 0.00081 -0.00221 -2.69763
D5 -0.65036 0.00000 -0.00386 0.00139 -0.00245 -0.65281
D6 1.46609 -0.00002 -0.00172 0.00037 -0.00136 1.46474
D7 1.41526 0.00010 -0.00101 0.00038 -0.00058 1.41468
D8 -2.82286 0.00001 -0.00185 0.00097 -0.00082 -2.82368
D9 -0.70641 -0.00001 0.00030 -0.00006 0.00027 -0.70614
D10 0.72294 -0.00012 -0.02825 0.00028 -0.02770 0.69524
D11 2.88944 -0.00008 -0.02809 0.00013 -0.02784 2.86160
D12 -1.31022 -0.00006 -0.02852 -0.00074 -0.02918 -1.33940
D13 -1.11039 0.00002 0.00057 -0.00080 -0.00018 -1.11057
D14 3.07690 0.00002 0.00057 -0.00064 -0.00001 3.07689
D15 0.98844 0.00003 0.00061 -0.00061 0.00006 0.98850
D16 -3.13672 -0.00003 -0.00145 -0.00083 -0.00236 -3.13907
D17 1.05058 -0.00003 -0.00144 -0.00067 -0.00218 1.04839
D18 -1.03788 -0.00002 -0.00141 -0.00063 -0.00212 -1.04000
D19 1.06587 -0.00000 -0.00123 -0.00011 -0.00133 1.06455
D20 -1.03002 -0.00001 -0.00122 0.00005 -0.00115 -1.03118
D21 -3.11848 0.00001 -0.00119 0.00009 -0.00109 -3.11957
D22 0.29423 -0.00011 0.02753 0.00011 0.02757 0.32181
D23 -1.84617 0.00003 0.03143 -0.00128 0.03007 -1.81610
D24 2.37564 -0.00007 0.02969 0.00012 0.02979 2.40543
D25 -1.73897 -0.00007 0.02694 0.00039 0.02730 -1.71167
D26 2.40381 0.00007 0.03084 -0.00099 0.02980 2.43361
D27 0.34244 -0.00003 0.02911 0.00040 0.02952 0.37196
D28 2.44595 -0.00012 0.02571 0.00063 0.02632 2.47227
D29 0.30555 0.00002 0.02961 -0.00076 0.02882 0.33437
D30 -1.75582 -0.00008 0.02787 0.00063 0.02854 -1.72728
D31 0.11503 0.00005 -0.04467 0.00001 -0.04470 0.07033
D32 2.23691 0.00008 -0.04601 0.00045 -0.04563 2.19128
D33 -1.93365 0.00013 -0.04489 -0.00048 -0.04551 -1.97916
D34 2.27963 -0.00001 -0.05059 0.00135 -0.04921 2.23042
D35 -1.88167 0.00001 -0.05193 0.00179 -0.05014 -1.93181
D36 0.23095 0.00006 -0.05080 0.00086 -0.05002 0.18093
D37 -1.96458 -0.00002 -0.04645 -0.00099 -0.04746 -2.01204
D38 0.15730 0.00000 -0.04779 -0.00055 -0.04839 0.10891
D39 2.26992 0.00005 -0.04666 -0.00148 -0.04827 2.22165
D40 0.96023 0.00002 0.00470 0.00338 0.00822 0.96845
D41 -1.08650 -0.00004 0.00854 0.00160 0.01001 -1.07650
D42 3.08718 0.00006 0.00543 0.00332 0.00874 3.09593
D43 -0.53126 0.00005 0.04628 0.00006 0.04605 -0.48521
D44 -2.69340 0.00021 0.04885 -0.00078 0.04796 -2.64545
D45 1.49735 0.00008 0.04880 0.00037 0.04913 1.54648
D46 -1.09784 0.00003 0.00950 0.00050 0.00980 -1.08805
D47 3.12072 0.00003 0.00879 0.00107 0.00965 3.13037
D48 0.95350 0.00007 0.00991 0.00047 0.01018 0.96368
D49 0.98694 -0.00006 0.00972 0.00117 0.01111 0.99805
D50 -1.07768 -0.00007 0.00901 0.00173 0.01097 -1.06671
D51 3.03828 -0.00003 0.01013 0.00114 0.01150 3.04978
D52 3.08466 -0.00003 0.00806 0.00083 0.00886 3.09352
D53 1.02004 -0.00003 0.00735 0.00140 0.00872 1.02876
D54 -1.14718 0.00001 0.00847 0.00080 0.00925 -1.13794
D55 -1.05561 0.00001 0.01356 -0.00198 0.01158 -1.04404
D56 3.13459 -0.00004 0.01170 -0.00123 0.01047 -3.13813
D57 1.08688 -0.00003 0.01192 -0.00068 0.01124 1.09812
Item Value Threshold Converged?
Maximum Force 0.000496 0.000450 NO
RMS Force 0.000087 0.000300 YES
Maximum Displacement 0.088396 0.001800 NO
RMS Displacement 0.025713 0.001200 NO
Predicted change in Energy=-1.876393D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.241030 -5.074494 1.900227
2 6 0 7.395788 -4.675587 3.367806
3 6 0 6.944265 -5.934085 4.122441
4 6 0 7.042789 -7.042565 3.043489
5 8 0 7.581582 -6.439776 1.899121
6 6 0 8.123016 -4.338192 0.913673
7 1 0 8.441474 -4.470870 3.574251
8 1 0 6.817408 -3.805742 3.656214
9 6 0 7.895845 -8.226428 3.460932
10 1 0 7.879111 -3.280415 0.899597
11 1 0 7.986701 -4.735655 -0.085383
12 1 0 9.166700 -4.451245 1.185846
13 1 0 6.196429 -4.968436 1.597872
14 8 0 5.662201 -5.844564 4.685966
15 1 0 8.911074 -7.890919 3.628200
16 8 0 7.971630 -9.230492 2.492676
17 1 0 7.509853 -8.616858 4.401693
18 1 0 6.030525 -7.391631 2.827715
19 1 0 7.103764 -9.560123 2.304593
20 1 0 7.594351 -6.142312 4.961052
21 1 0 5.029464 -5.621609 4.016020
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.528681 0.000000
3 C 2.401084 1.535306 0.000000
4 C 2.284656 2.415031 1.550023 0.000000
5 O 1.407115 2.303023 2.367498 1.401154 0.000000
6 C 1.514374 2.581757 3.772602 3.607859 2.383467
7 H 2.146574 1.085352 2.164058 2.975171 2.724346
8 H 2.207414 1.083666 2.182500 3.302007 3.257218
9 C 3.577607 3.587088 2.568645 1.517727 2.393771
10 H 2.151075 2.876136 4.278156 4.410156 3.327030
11 H 2.147902 3.503898 4.497632 4.000331 2.646962
12 H 2.146388 2.819114 3.970091 3.831028 2.641139
13 H 1.092638 2.157983 2.804494 2.666111 2.043096
14 O 3.293335 2.471716 1.403304 2.457430 3.435813
15 H 3.702322 3.564023 2.818122 2.133560 2.619747
16 O 4.261114 4.673821 3.818103 2.439910 2.879677
17 H 4.344876 4.076217 2.755928 2.131024 3.317785
18 H 2.773929 3.087480 2.153062 1.092284 2.043060
19 H 4.505910 5.007434 4.059330 2.624459 3.182654
20 H 3.260939 2.174659 1.081313 2.189000 3.076373
21 H 3.109171 2.629568 1.943046 2.649228 3.415255
6 7 8 9 10
6 C 0.000000
7 H 2.682852 0.000000
8 H 3.083772 1.756902 0.000000
9 C 4.653871 3.796679 4.554517 0.000000
10 H 1.085624 2.981141 3.000353 5.569898 0.000000
11 H 1.083822 3.697276 4.028838 4.976957 1.760535
12 H 1.084497 2.496160 3.469663 4.587276 1.763707
13 H 2.139410 3.032140 2.444227 4.119893 2.483630
14 O 4.749207 3.293525 2.559626 3.487571 5.081942
15 H 4.539996 3.452560 4.590522 1.082237 5.455911
16 O 5.143031 4.903525 5.666918 1.396928 6.160346
17 H 5.554209 4.329179 4.917525 1.089245 6.393641
18 H 4.167202 3.860160 3.763535 2.139455 4.902755
19 H 5.499282 5.413132 5.917920 1.934749 6.481505
20 H 4.462692 2.331213 2.786719 2.585498 4.976641
21 H 4.565280 3.627833 2.573631 3.912715 4.828433
11 12 13 14 15
11 H 0.000000
12 H 1.757643 0.000000
13 H 2.468321 3.042985 0.000000
14 O 5.422062 5.145259 3.254125 0.000000
15 H 4.959925 4.226322 4.475761 3.982665 0.000000
16 O 5.181715 5.096783 4.702885 4.648494 1.991588
17 H 5.951888 5.517168 4.785131 3.343687 1.757470
18 H 4.400792 4.601869 2.722483 2.445849 3.031110
19 H 5.455919 5.622094 4.733530 4.642674 2.793662
20 H 5.253487 4.425401 3.826637 1.974216 2.562788
21 H 5.133388 5.147461 2.763311 0.948099 4.512989
16 17 18 19 20
16 O 0.000000
17 H 2.057700 0.000000
18 H 2.694726 2.483344 0.000000
19 H 0.947219 2.335056 2.475451 0.000000
20 H 3.971407 2.538385 2.925316 4.356476 0.000000
21 H 4.899077 3.908016 2.355243 4.769025 2.782599
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.457220 0.491415 -0.343268
2 6 0 -1.444481 -0.726104 0.581044
3 6 0 -0.039597 -1.309322 0.372900
4 6 0 0.740701 -0.125658 -0.253715
5 8 0 -0.135333 0.967774 -0.267972
6 6 0 -2.412206 1.604255 0.034778
7 1 0 -1.564009 -0.396413 1.608178
8 1 0 -2.217204 -1.455287 0.367684
9 6 0 2.011036 0.232692 0.495503
10 1 0 -3.439942 1.257898 -0.013962
11 1 0 -2.300273 2.444436 -0.640674
12 1 0 -2.208096 1.948031 1.042892
13 1 0 -1.662707 0.173594 -1.368267
14 8 0 -0.001964 -2.461768 -0.426922
15 1 0 1.754382 0.550294 1.497747
16 8 0 2.719975 1.290370 -0.079066
17 1 0 2.631183 -0.659479 0.572345
18 1 0 0.997464 -0.398728 -1.279673
19 1 0 2.968523 1.065429 -0.964984
20 1 0 0.399728 -1.617239 1.311739
21 1 0 -0.409865 -2.287212 -1.264800
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9982731 1.3410806 0.8860470
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 503.6547306716 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.02D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999982 0.001857 -0.001340 0.005625 Ang= 0.70 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749560416 A.U. after 11 cycles
NFock= 11 Conv=0.21D-08 -V/T= 2.0012
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 -0.000194557 -0.000280820 0.000136727
2 6 -0.000064351 -0.000035739 0.000024519
3 6 0.000106570 -0.000051974 -0.000193052
4 6 -0.000416639 0.000361419 -0.000106493
5 8 0.000571002 -0.000056479 0.000144338
6 6 -0.000014558 0.000002105 -0.000075892
7 1 0.000006025 0.000031426 -0.000001576
8 1 0.000022490 0.000023848 -0.000020758
9 6 0.000059269 0.000013877 -0.000027117
10 1 0.000000999 0.000005720 -0.000019234
11 1 -0.000008659 -0.000004567 0.000006241
12 1 -0.000040732 -0.000026411 0.000029546
13 1 -0.000015729 0.000106776 0.000002230
14 8 0.000021964 -0.000003929 -0.000052817
15 1 -0.000005987 0.000017704 -0.000005413
16 8 -0.000011803 0.000032521 -0.000010907
17 1 -0.000022473 -0.000007211 -0.000029252
18 1 -0.000030537 -0.000035076 -0.000006231
19 1 -0.000010486 -0.000024471 0.000026996
20 1 -0.000049643 -0.000029387 0.000044119
21 1 0.000097835 -0.000039331 0.000134027
-------------------------------------------------------------------
Cartesian Forces: Max 0.000571002 RMS 0.000121573
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000169248 RMS 0.000055844
Search for a local minimum.
Step number 33 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 25 31 32 33
DE= 2.43D-05 DEPred=-1.88D-05 R=-1.30D+00
Trust test=-1.30D+00 RLast= 1.97D-01 DXMaxT set to 3.57D-01
ITU= -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1
ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00003 0.00220 0.00316 0.00357 0.00385
Eigenvalues --- 0.00611 0.02024 0.03044 0.04174 0.04387
Eigenvalues --- 0.04916 0.05371 0.05580 0.05615 0.05684
Eigenvalues --- 0.05800 0.06010 0.06234 0.06758 0.07570
Eigenvalues --- 0.07776 0.08446 0.09279 0.11758 0.12262
Eigenvalues --- 0.14068 0.14397 0.15288 0.15943 0.16073
Eigenvalues --- 0.16230 0.16744 0.17285 0.19291 0.22070
Eigenvalues --- 0.24056 0.26295 0.27080 0.28851 0.29543
Eigenvalues --- 0.30685 0.31592 0.33472 0.33651 0.33717
Eigenvalues --- 0.33835 0.33908 0.33943 0.33998 0.34520
Eigenvalues --- 0.34746 0.35555 0.38413 0.42800 0.44520
Eigenvalues --- 0.48346 0.55269
Eigenvalue 1 is 2.53D-05 Eigenvector:
D35 D36 D38 D34 D39
1 0.24807 0.24356 0.23771 0.23335 0.23320
D37 D32 D33 D26 D31
1 0.22299 0.22102 0.21651 -0.20660 0.20630
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24
RFO step: Lambda=-1.05617452D-04.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.18094 0.81906 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.10904447 RMS(Int)= 0.00499199
Iteration 2 RMS(Cart)= 0.00688697 RMS(Int)= 0.00096244
Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00096237
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096237
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88879 -0.00002 0.00113 0.00443 0.00658 2.89537
R2 2.65906 -0.00006 -0.00043 0.00152 0.00197 2.66103
R3 2.86175 -0.00001 -0.00015 0.00017 0.00001 2.86177
R4 2.06479 0.00002 0.00017 -0.00104 -0.00086 2.06392
R5 2.90131 -0.00007 0.00149 0.00691 0.00802 2.90933
R6 2.05102 0.00001 -0.00011 -0.00107 -0.00118 2.04984
R7 2.04783 0.00000 0.00013 0.00077 0.00090 2.04873
R8 2.92912 -0.00015 0.00058 -0.00408 -0.00472 2.92440
R9 2.65186 -0.00008 -0.00021 -0.00315 -0.00335 2.64851
R10 2.04339 0.00001 0.00006 0.00019 0.00024 2.04363
R11 2.64780 -0.00012 -0.00191 -0.00551 -0.00765 2.64014
R12 2.86809 -0.00003 -0.00062 -0.00244 -0.00305 2.86503
R13 2.06412 0.00004 0.00064 0.00314 0.00378 2.06790
R14 2.05153 0.00001 -0.00002 0.00005 0.00003 2.05157
R15 2.04813 -0.00000 0.00000 0.00007 0.00007 2.04820
R16 2.04940 -0.00003 -0.00000 0.00002 0.00002 2.04942
R17 2.04513 -0.00000 -0.00008 -0.00092 -0.00101 2.04413
R18 2.63981 -0.00002 0.00012 0.00093 0.00105 2.64086
R19 2.05838 -0.00001 -0.00012 -0.00043 -0.00055 2.05783
R20 1.79165 -0.00017 -0.00003 -0.00069 -0.00072 1.79093
R21 1.78998 0.00001 -0.00004 -0.00043 -0.00047 1.78951
A1 1.80230 0.00005 -0.00213 0.00694 0.00376 1.80606
A2 2.02593 0.00003 0.00092 -0.00382 -0.00184 2.02409
A3 1.91465 0.00000 -0.00018 -0.00039 -0.00100 1.91365
A4 1.90740 -0.00011 0.00051 -0.00001 0.00089 1.90830
A5 1.90217 0.00008 0.00016 -0.00507 -0.00473 1.89744
A6 1.90640 -0.00004 0.00058 0.00219 0.00257 1.90897
A7 1.80103 -0.00006 -0.00006 0.00979 0.00623 1.80725
A8 1.90643 -0.00002 -0.00028 0.00555 0.00631 1.91273
A9 1.99427 0.00004 0.00077 -0.00729 -0.00559 1.98868
A10 1.92246 0.00005 0.00031 0.00227 0.00346 1.92593
A11 1.95001 0.00002 0.00026 -0.00159 -0.00017 1.94984
A12 1.88830 -0.00002 -0.00094 -0.00760 -0.00914 1.87916
A13 1.79812 -0.00004 -0.00105 0.00558 -0.00009 1.79802
A14 1.99739 0.00003 0.00325 0.01265 0.01733 2.01472
A15 1.94147 0.00005 -0.00118 -0.00883 -0.00864 1.93283
A16 1.96408 0.00002 0.00076 -0.00207 0.00049 1.96456
A17 1.94327 0.00002 -0.00055 -0.00596 -0.00544 1.93783
A18 1.82359 -0.00007 -0.00123 -0.00200 -0.00421 1.81938
A19 1.86012 0.00012 -0.00246 -0.00440 -0.01047 1.84964
A20 1.98460 -0.00007 0.00210 0.00484 0.00886 1.99346
A21 1.88298 0.00004 -0.00152 -0.00374 -0.00505 1.87793
A22 1.92205 -0.00014 0.00095 0.00762 0.00992 1.93198
A23 1.90976 0.00004 0.00118 -0.00199 -0.00002 1.90974
A24 1.90281 0.00001 -0.00029 -0.00274 -0.00380 1.89900
A25 1.90045 -0.00017 -0.00780 -0.01195 -0.02316 1.87729
A26 1.92979 0.00004 0.00010 -0.00022 -0.00012 1.92967
A27 1.92725 -0.00001 0.00000 0.00076 0.00076 1.92801
A28 1.92443 -0.00007 -0.00013 0.00006 -0.00006 1.92437
A29 1.89348 -0.00001 0.00006 -0.00025 -0.00019 1.89329
A30 1.89762 0.00002 -0.00014 -0.00063 -0.00077 1.89685
A31 1.89036 0.00003 0.00011 0.00026 0.00037 1.89073
A32 1.90493 -0.00003 -0.00107 -0.00110 -0.00217 1.90276
A33 1.98286 0.00000 0.00035 0.00164 0.00199 1.98485
A34 1.89438 0.00000 -0.00011 -0.00080 -0.00091 1.89347
A35 1.85362 0.00002 0.00031 -0.00063 -0.00031 1.85330
A36 1.88605 0.00002 0.00029 0.00048 0.00076 1.88682
A37 1.93932 -0.00002 0.00021 0.00036 0.00056 1.93988
A38 1.91873 0.00004 -0.00035 -0.00162 -0.00197 1.91677
A39 1.91564 -0.00001 -0.00019 -0.00044 -0.00063 1.91502
D1 -0.61110 -0.00008 0.00146 0.06737 0.06905 -0.54205
D2 1.43371 -0.00007 0.00166 0.07745 0.07913 1.51284
D3 -2.73193 -0.00009 0.00076 0.06676 0.06817 -2.66375
D4 -2.69763 0.00000 0.00181 0.06464 0.06634 -2.63129
D5 -0.65281 0.00001 0.00201 0.07471 0.07641 -0.57640
D6 1.46474 -0.00000 0.00111 0.06403 0.06546 1.53019
D7 1.41468 0.00003 0.00047 0.06494 0.06511 1.47979
D8 -2.82368 0.00005 0.00067 0.07502 0.07518 -2.74850
D9 -0.70614 0.00003 -0.00023 0.06433 0.06423 -0.64191
D10 0.69524 0.00013 0.02269 0.02109 0.04222 0.73746
D11 2.86160 0.00013 0.02280 0.02062 0.04271 2.90431
D12 -1.33940 0.00007 0.02390 0.02026 0.04354 -1.29586
D13 -1.11057 0.00000 0.00015 0.00789 0.00788 -1.10269
D14 3.07689 -0.00001 0.00001 0.00785 0.00770 3.08459
D15 0.98850 0.00001 -0.00005 0.00700 0.00680 0.99530
D16 -3.13907 0.00000 0.00193 0.00142 0.00359 -3.13548
D17 1.04839 -0.00001 0.00179 0.00138 0.00341 1.05180
D18 -1.04000 0.00001 0.00173 0.00053 0.00251 -1.03749
D19 1.06455 -0.00000 0.00109 0.00628 0.00728 1.07183
D20 -1.03118 -0.00001 0.00095 0.00624 0.00710 -1.02408
D21 -3.11957 -0.00000 0.00089 0.00539 0.00620 -3.11337
D22 0.32181 -0.00004 -0.02258 -0.12014 -0.14228 0.17953
D23 -1.81610 -0.00006 -0.02463 -0.12854 -0.15278 -1.96888
D24 2.40543 -0.00002 -0.02440 -0.12821 -0.15284 2.25259
D25 -1.71167 -0.00001 -0.02236 -0.13271 -0.15448 -1.86614
D26 2.43361 -0.00003 -0.02441 -0.14111 -0.16498 2.26864
D27 0.37196 0.00001 -0.02418 -0.14078 -0.16504 0.20692
D28 2.47227 -0.00003 -0.02156 -0.12361 -0.14518 2.32709
D29 0.33437 -0.00004 -0.02361 -0.13202 -0.15568 0.17869
D30 -1.72728 -0.00000 -0.02337 -0.13169 -0.15574 -1.88303
D31 0.07033 0.00013 0.03661 0.13628 0.17258 0.24292
D32 2.19128 -0.00000 0.03737 0.14576 0.18317 2.37446
D33 -1.97916 -0.00000 0.03727 0.14275 0.18043 -1.79872
D34 2.23042 0.00015 0.04031 0.15417 0.19396 2.42438
D35 -1.93181 0.00002 0.04107 0.16365 0.20455 -1.72726
D36 0.18093 0.00002 0.04097 0.16064 0.20181 0.38274
D37 -2.01204 0.00008 0.03888 0.14634 0.18538 -1.82666
D38 0.10891 -0.00005 0.03964 0.15582 0.19597 0.30488
D39 2.22165 -0.00005 0.03954 0.15281 0.19324 2.41489
D40 0.96845 -0.00002 -0.00674 0.00380 -0.00473 0.96373
D41 -1.07650 0.00000 -0.00820 -0.01082 -0.01728 -1.09377
D42 3.09593 0.00001 -0.00716 -0.00117 -0.00828 3.08765
D43 -0.48521 -0.00016 -0.03772 -0.10051 -0.13702 -0.62223
D44 -2.64545 -0.00006 -0.03928 -0.10822 -0.14710 -2.79255
D45 1.54648 -0.00002 -0.04024 -0.10830 -0.14855 1.39792
D46 -1.08805 -0.00000 -0.00802 -0.03443 -0.04138 -1.12943
D47 3.13037 -0.00001 -0.00791 -0.03392 -0.04075 3.08962
D48 0.96368 0.00001 -0.00834 -0.03493 -0.04219 0.92149
D49 0.99805 0.00001 -0.00910 -0.03140 -0.04169 0.95636
D50 -1.06671 -0.00000 -0.00898 -0.03089 -0.04106 -1.10778
D51 3.04978 0.00002 -0.00942 -0.03189 -0.04250 3.00727
D52 3.09352 -0.00001 -0.00726 -0.03089 -0.03803 3.05549
D53 1.02876 -0.00003 -0.00714 -0.03038 -0.03740 0.99135
D54 -1.13794 -0.00001 -0.00757 -0.03139 -0.03884 -1.17678
D55 -1.04404 -0.00002 -0.00948 0.00885 -0.00063 -1.04467
D56 -3.13813 -0.00001 -0.00857 0.00967 0.00110 -3.13703
D57 1.09812 -0.00003 -0.00921 0.00928 0.00007 1.09819
Item Value Threshold Converged?
Maximum Force 0.000169 0.000450 YES
RMS Force 0.000056 0.000300 YES
Maximum Displacement 0.384402 0.001800 NO
RMS Displacement 0.109615 0.001200 NO
Predicted change in Energy=-1.088175D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.276446 -5.087532 1.871875
2 6 0 7.317272 -4.634166 3.334858
3 6 0 7.010016 -5.922158 4.120282
4 6 0 7.091462 -7.020952 3.033611
5 8 0 7.709529 -6.426137 1.930848
6 6 0 8.159950 -4.316391 0.913694
7 1 0 8.311330 -4.273290 3.576205
8 1 0 6.613991 -3.843360 3.570205
9 6 0 7.843641 -8.265421 3.462697
10 1 0 7.846816 -3.278398 0.857701
11 1 0 8.106226 -4.745489 -0.080155
12 1 0 9.192187 -4.350463 1.244575
13 1 0 6.246103 -5.068169 1.510100
14 8 0 5.787084 -5.932486 4.804837
15 1 0 8.878926 -8.007651 3.641087
16 8 0 7.854565 -9.276422 2.497960
17 1 0 7.417129 -8.620903 4.399470
18 1 0 6.067287 -7.301391 2.769275
19 1 0 6.966476 -9.538809 2.299962
20 1 0 7.748857 -6.085029 4.893005
21 1 0 5.079705 -5.747382 4.201908
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.532164 0.000000
3 C 2.413072 1.539551 0.000000
4 C 2.263175 2.416296 1.547526 0.000000
5 O 1.408156 2.310037 2.353069 1.397103 0.000000
6 C 1.514381 2.583239 3.766037 3.598661 2.385060
7 H 2.153769 1.084727 2.169840 3.054855 2.775630
8 H 2.207065 1.084144 2.186509 3.257761 3.249375
9 C 3.598806 3.671433 2.572592 1.516110 2.397397
10 H 2.151009 2.873123 4.281838 4.394526 3.328477
11 H 2.148477 3.506731 4.497766 3.987859 2.650676
12 H 2.146355 2.822246 3.937230 3.839948 2.641528
13 H 1.092182 2.159978 2.850598 2.617075 2.040275
14 O 3.396235 2.487558 1.401530 2.454263 3.492750
15 H 3.771624 3.730005 2.841080 2.130171 2.606452
16 O 4.274693 4.747591 3.820508 2.440572 2.909772
17 H 4.346635 4.127643 2.743522 2.128725 3.316110
18 H 2.677418 2.999406 2.148544 1.094283 2.041076
19 H 4.482544 5.024897 4.049151 2.625541 3.221350
20 H 3.216426 2.172347 1.081441 2.182995 2.981992
21 H 3.269575 2.645322 1.939925 2.652181 3.540395
6 7 8 9 10
6 C 0.000000
7 H 2.667159 0.000000
8 H 3.109791 1.750953 0.000000
9 C 4.710871 4.021037 4.591103 0.000000
10 H 1.085642 2.931868 3.032609 5.626404 0.000000
11 H 1.083858 3.692427 4.045459 5.001068 1.760462
12 H 1.084507 2.493665 3.508960 4.697397 1.763241
13 H 2.140953 3.027505 2.424775 4.072737 2.488210
14 O 4.835623 3.261025 2.563696 3.387234 5.183296
15 H 4.645535 3.777807 4.740915 1.081705 5.583755
16 O 5.215848 5.138344 5.675112 1.397483 6.218264
17 H 5.588491 4.514322 4.915041 1.088954 6.424260
18 H 4.090556 3.854383 3.591428 2.136731 4.796386
19 H 5.533513 5.582394 5.846016 1.934654 6.484432
20 H 4.374013 2.309272 2.839507 2.609381 4.916346
21 H 4.727366 3.606640 2.525546 3.811337 4.993647
11 12 13 14 15
11 H 0.000000
12 H 1.757916 0.000000
13 H 2.468419 3.043848 0.000000
14 O 5.536292 5.174262 3.437010 0.000000
15 H 5.008633 4.383654 4.484798 3.901296 0.000000
16 O 5.219135 5.255976 4.612202 4.558297 1.991441
17 H 5.963282 5.598290 4.726698 3.170009 1.757292
18 H 4.336953 4.560448 2.569977 2.468993 3.027239
19 H 5.471737 5.743393 4.596677 4.546530 2.792942
20 H 5.162790 4.289867 3.838792 1.969670 2.557504
21 H 5.338509 5.254493 3.011253 0.947719 4.456166
16 17 18 19 20
16 O 0.000000
17 H 2.058348 0.000000
18 H 2.677447 2.494137 0.000000
19 H 0.946969 2.335289 2.456590 0.000000
20 H 3.991541 2.604664 2.969418 4.389144 0.000000
21 H 4.801813 3.709407 2.332959 4.642437 2.777768
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.480115 0.472315 -0.363041
2 6 0 -1.476839 -0.838367 0.430450
3 6 0 -0.006763 -1.291848 0.371722
4 6 0 0.715488 -0.057470 -0.219464
5 8 0 -0.194665 0.998905 -0.132339
6 6 0 -2.521104 1.493015 0.046669
7 1 0 -1.770676 -0.643273 1.456233
8 1 0 -2.145883 -1.594032 0.034574
9 6 0 2.014689 0.295843 0.477557
10 1 0 -3.521436 1.104388 -0.117416
11 1 0 -2.407207 2.403210 -0.530671
12 1 0 -2.412199 1.739556 1.097151
13 1 0 -1.584250 0.256202 -1.428552
14 8 0 0.233968 -2.459634 -0.364899
15 1 0 1.799542 0.591154 1.495687
16 8 0 2.691101 1.370919 -0.105228
17 1 0 2.642775 -0.593183 0.508581
18 1 0 0.926366 -0.270169 -1.271958
19 1 0 2.901607 1.165878 -1.005448
20 1 0 0.363302 -1.520741 1.361760
21 1 0 -0.107303 -2.361441 -1.243571
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0192321 1.3260334 0.8712958
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.8489479598 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.89D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999658 -0.006716 0.006070 -0.024518 Ang= -3.00 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749637686 A.U. after 12 cycles
NFock= 12 Conv=0.34D-08 -V/T= 2.0012
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 0.000606010 0.000042653 -0.000264597
2 6 -0.000396323 0.000176551 0.000058150
3 6 0.000816114 -0.001080479 0.000293633
4 6 -0.000836870 -0.000311889 0.000559544
5 8 -0.000499999 0.000525450 -0.000028673
6 6 -0.000066538 0.000032377 0.000015281
7 1 0.000133780 -0.000172047 0.000093037
8 1 -0.000322047 -0.000159175 -0.000314681
9 6 0.000762981 0.000244091 0.000509219
10 1 0.000003985 0.000006556 -0.000003043
11 1 -0.000034408 -0.000054608 0.000052180
12 1 -0.000015397 -0.000009196 0.000028474
13 1 0.000225964 0.000154278 0.000019983
14 8 -0.000349239 0.000365343 -0.000262470
15 1 0.000237303 0.000035856 0.000154011
16 8 -0.000063005 0.000418014 -0.000177297
17 1 -0.000121572 0.000078422 -0.000080717
18 1 -0.000113633 0.000129444 -0.000199053
19 1 -0.000209459 -0.000278554 0.000034975
20 1 0.000586747 -0.000261522 -0.000481808
21 1 -0.000344393 0.000118437 -0.000006145
-------------------------------------------------------------------
Cartesian Forces: Max 0.001080479 RMS 0.000335115
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000949878 RMS 0.000204319
Search for a local minimum.
Step number 34 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 30 33 34
DE= -7.73D-05 DEPred=-1.09D-04 R= 7.10D-01
TightC=F SS= 1.41D+00 RLast= 8.19D-01 DXNew= 6.0000D-01 2.4565D+00
Trust test= 7.10D-01 RLast= 8.19D-01 DXMaxT set to 6.00D-01
ITU= 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1
ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00009 0.00211 0.00267 0.00316 0.00357
Eigenvalues --- 0.00522 0.01814 0.03087 0.04139 0.04360
Eigenvalues --- 0.04876 0.05347 0.05575 0.05608 0.05676
Eigenvalues --- 0.05746 0.05987 0.06191 0.06790 0.07531
Eigenvalues --- 0.07804 0.08456 0.09454 0.11734 0.12267
Eigenvalues --- 0.13897 0.14404 0.15264 0.15930 0.16070
Eigenvalues --- 0.16228 0.16707 0.17291 0.18449 0.21893
Eigenvalues --- 0.23987 0.26285 0.27078 0.28773 0.29225
Eigenvalues --- 0.30429 0.31378 0.33487 0.33579 0.33714
Eigenvalues --- 0.33834 0.33907 0.33942 0.33999 0.34514
Eigenvalues --- 0.34743 0.35462 0.38464 0.42798 0.44475
Eigenvalues --- 0.48304 0.56272
Eigenvalue 1 is 8.73D-05 Eigenvector:
D35 D36 D27 D38 D26
1 0.22926 0.22530 -0.22205 0.22079 -0.21985
D39 D34 D30 D29 D25
1 0.21683 0.21366 -0.20814 -0.20593 -0.20591
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25
RFO step: Lambda=-7.21596238D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: -0.03895 1.39859 -1.64377 0.98884 0.29528
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.13052215 RMS(Int)= 0.02080374
Iteration 2 RMS(Cart)= 0.03269038 RMS(Int)= 0.00045150
Iteration 3 RMS(Cart)= 0.00066028 RMS(Int)= 0.00007271
Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007271
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89537 -0.00013 -0.00852 -0.00024 -0.00882 2.88655
R2 2.66103 -0.00023 -0.00226 0.00003 -0.00209 2.65894
R3 2.86177 -0.00014 -0.00017 0.00041 0.00023 2.86200
R4 2.06392 -0.00022 0.00085 0.00030 0.00115 2.06508
R5 2.90933 0.00012 -0.01092 -0.00026 -0.01136 2.89797
R6 2.04984 0.00009 0.00140 0.00030 0.00170 2.05154
R7 2.04873 0.00002 -0.00128 0.00003 -0.00125 2.04749
R8 2.92440 -0.00095 0.00612 -0.00164 0.00445 2.92885
R9 2.64851 0.00047 0.00522 -0.00099 0.00423 2.65274
R10 2.04363 0.00010 -0.00031 -0.00009 -0.00040 2.04322
R11 2.64014 0.00031 0.01033 0.00066 0.01116 2.65130
R12 2.86503 0.00002 0.00407 0.00043 0.00449 2.86953
R13 2.06790 0.00012 -0.00516 -0.00015 -0.00530 2.06259
R14 2.05157 0.00001 -0.00002 -0.00001 -0.00003 2.05154
R15 2.04820 -0.00002 -0.00009 -0.00002 -0.00011 2.04808
R16 2.04942 -0.00001 -0.00000 -0.00012 -0.00013 2.04929
R17 2.04413 0.00026 0.00143 -0.00018 0.00125 2.04538
R18 2.64086 -0.00000 -0.00160 0.00029 -0.00131 2.63955
R19 2.05783 -0.00005 0.00088 -0.00018 0.00070 2.05853
R20 1.79093 0.00028 0.00128 -0.00085 0.00043 1.79136
R21 1.78951 0.00027 0.00088 -0.00050 0.00038 1.78989
A1 1.80606 -0.00032 -0.00486 -0.00014 -0.00483 1.80123
A2 2.02409 0.00022 0.00269 0.00016 0.00274 2.02684
A3 1.91365 -0.00002 0.00066 0.00076 0.00143 1.91508
A4 1.90830 0.00017 -0.00063 -0.00082 -0.00151 1.90679
A5 1.89744 0.00008 0.00639 0.00072 0.00707 1.90451
A6 1.90897 -0.00013 -0.00377 -0.00061 -0.00433 1.90464
A7 1.80725 0.00018 -0.00990 -0.00050 -0.01050 1.79675
A8 1.91273 -0.00011 -0.00718 -0.00094 -0.00808 1.90465
A9 1.98868 -0.00013 0.00706 0.00057 0.00764 1.99633
A10 1.92593 -0.00022 -0.00426 0.00055 -0.00373 1.92219
A11 1.94984 0.00006 0.00001 0.00132 0.00139 1.95123
A12 1.87916 0.00020 0.01275 -0.00096 0.01179 1.89095
A13 1.79802 0.00006 -0.00224 0.00099 -0.00133 1.79669
A14 2.01472 -0.00036 -0.02447 0.00115 -0.02327 1.99146
A15 1.93283 -0.00001 0.01304 0.00025 0.01330 1.94613
A16 1.96456 0.00013 -0.00051 0.00041 -0.00005 1.96452
A17 1.93783 -0.00023 0.00890 -0.00166 0.00725 1.94508
A18 1.81938 0.00038 0.00613 -0.00123 0.00489 1.82427
A19 1.84964 -0.00007 0.01275 -0.00060 0.01232 1.86196
A20 1.99346 -0.00053 -0.01170 0.00061 -0.01122 1.98225
A21 1.87793 0.00016 0.00761 0.00023 0.00785 1.88578
A22 1.93198 0.00019 -0.01286 -0.00049 -0.01341 1.91857
A23 1.90974 -0.00014 0.00006 0.00097 0.00099 1.91073
A24 1.89900 0.00037 0.00486 -0.00064 0.00425 1.90326
A25 1.87729 0.00028 0.03144 0.00012 0.03211 1.90940
A26 1.92967 0.00004 0.00010 0.00032 0.00043 1.93010
A27 1.92801 -0.00011 -0.00090 -0.00013 -0.00103 1.92697
A28 1.92437 -0.00003 0.00007 -0.00030 -0.00023 1.92414
A29 1.89329 0.00004 0.00030 -0.00019 0.00010 1.89339
A30 1.89685 0.00001 0.00101 0.00023 0.00124 1.89809
A31 1.89073 0.00005 -0.00056 0.00007 -0.00049 1.89024
A32 1.90276 0.00012 0.00386 -0.00057 0.00329 1.90605
A33 1.98485 -0.00041 -0.00304 0.00019 -0.00285 1.98201
A34 1.89347 -0.00000 0.00066 0.00122 0.00188 1.89535
A35 1.85330 0.00018 0.00041 -0.00030 0.00011 1.85341
A36 1.88682 -0.00002 -0.00105 -0.00008 -0.00113 1.88569
A37 1.93988 0.00015 -0.00068 -0.00053 -0.00121 1.93867
A38 1.91677 0.00038 0.00254 0.00106 0.00360 1.92037
A39 1.91502 0.00016 0.00125 -0.00051 0.00073 1.91575
D1 -0.54205 0.00023 -0.09223 -0.00013 -0.09233 -0.63438
D2 1.51284 0.00002 -0.10548 -0.00019 -0.10567 1.40717
D3 -2.66375 0.00010 -0.08950 -0.00172 -0.09120 -2.75496
D4 -2.63129 0.00013 -0.08953 0.00090 -0.08861 -2.71990
D5 -0.57640 -0.00009 -0.10279 0.00084 -0.10195 -0.67835
D6 1.53019 0.00000 -0.08680 -0.00069 -0.08748 1.44271
D7 1.47979 0.00014 -0.08706 0.00096 -0.08606 1.39373
D8 -2.74850 -0.00007 -0.10032 0.00090 -0.09940 -2.84790
D9 -0.64191 0.00002 -0.08433 -0.00063 -0.08493 -0.72684
D10 0.73746 -0.00021 -0.06628 0.00022 -0.06596 0.67150
D11 2.90431 -0.00005 -0.06627 -0.00010 -0.06632 2.83799
D12 -1.29586 -0.00006 -0.06740 -0.00089 -0.06826 -1.36412
D13 -1.10269 -0.00007 -0.01025 -0.00117 -0.01136 -1.11405
D14 3.08459 -0.00008 -0.01010 -0.00105 -0.01110 3.07350
D15 0.99530 -0.00006 -0.00887 -0.00086 -0.00968 0.98562
D16 -3.13548 0.00008 -0.00528 -0.00050 -0.00584 -3.14132
D17 1.05180 0.00008 -0.00513 -0.00038 -0.00557 1.04623
D18 -1.03749 0.00010 -0.00390 -0.00019 -0.00416 -1.04165
D19 1.07183 -0.00003 -0.01044 -0.00053 -0.01096 1.06087
D20 -1.02408 -0.00004 -0.01029 -0.00041 -0.01069 -1.03477
D21 -3.11337 -0.00002 -0.00906 -0.00022 -0.00927 -3.12265
D22 0.17953 -0.00011 0.19858 0.00017 0.19879 0.37831
D23 -1.96888 -0.00010 0.21475 -0.00173 0.21303 -1.75585
D24 2.25259 -0.00035 0.21402 -0.00110 0.21292 2.46551
D25 -1.86614 0.00002 0.21408 0.00128 0.21539 -1.65075
D26 2.26864 0.00003 0.23025 -0.00062 0.22964 2.49828
D27 0.20692 -0.00022 0.22951 0.00001 0.22953 0.43645
D28 2.32709 -0.00012 0.20086 0.00125 0.20213 2.52922
D29 0.17869 -0.00011 0.21703 -0.00065 0.21638 0.39506
D30 -1.88303 -0.00036 0.21629 -0.00001 0.21627 -1.66676
D31 0.24292 -0.00000 -0.24448 -0.00015 -0.24466 -0.00175
D32 2.37446 -0.00013 -0.25894 -0.00082 -0.25979 2.11466
D33 -1.79872 0.00012 -0.25489 -0.00108 -0.25602 -2.05474
D34 2.42438 -0.00033 -0.27609 0.00215 -0.27393 2.15045
D35 -1.72726 -0.00046 -0.29055 0.00149 -0.28906 -2.01633
D36 0.38274 -0.00021 -0.28650 0.00123 -0.28529 0.09745
D37 -1.82666 0.00008 -0.26280 -0.00022 -0.26301 -2.08967
D38 0.30488 -0.00005 -0.27726 -0.00089 -0.27814 0.02674
D39 2.41489 0.00020 -0.27321 -0.00115 -0.27436 2.14052
D40 0.96373 -0.00009 0.00791 0.00059 0.00846 0.97218
D41 -1.09377 -0.00001 0.02851 -0.00187 0.02668 -1.06710
D42 3.08765 -0.00004 0.01409 0.00070 0.01480 3.10244
D43 -0.62223 -0.00003 0.19826 0.00002 0.19814 -0.42409
D44 -2.79255 0.00055 0.21214 -0.00005 0.21203 -2.58053
D45 1.39792 0.00005 0.21405 0.00044 0.21446 1.61239
D46 -1.12943 0.00014 0.05947 0.00088 0.06030 -1.06913
D47 3.08962 0.00009 0.05823 0.00152 0.05970 -3.13386
D48 0.92149 0.00019 0.06074 0.00115 0.06185 0.98334
D49 0.95636 -0.00016 0.05871 0.00016 0.05893 1.01529
D50 -1.10778 -0.00022 0.05748 0.00081 0.05834 -1.04944
D51 3.00727 -0.00012 0.05999 0.00044 0.06048 3.06775
D52 3.05549 0.00002 0.05397 0.00064 0.05461 3.11010
D53 0.99135 -0.00003 0.05274 0.00129 0.05402 1.04537
D54 -1.17678 0.00007 0.05525 0.00092 0.05616 -1.12062
D55 -1.04467 -0.00004 0.00838 -0.00147 0.00691 -1.03776
D56 -3.13703 -0.00007 0.00510 -0.00067 0.00443 -3.13260
D57 1.09819 -0.00024 0.00648 -0.00012 0.00636 1.10455
Item Value Threshold Converged?
Maximum Force 0.000950 0.000450 NO
RMS Force 0.000204 0.000300 YES
Maximum Displacement 0.537158 0.001800 NO
RMS Displacement 0.153899 0.001200 NO
Predicted change in Energy=-1.117022D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.226085 -5.070137 1.912543
2 6 0 7.424045 -4.695901 3.380194
3 6 0 6.916416 -5.937836 4.122924
4 6 0 7.021404 -7.051165 3.049797
5 8 0 7.523892 -6.445100 1.888494
6 6 0 8.110096 -4.350231 0.915558
7 1 0 8.483162 -4.553159 3.571190
8 1 0 6.898243 -3.800014 3.688180
9 6 0 7.917080 -8.206935 3.459388
10 1 0 7.898089 -3.285506 0.916516
11 1 0 7.941811 -4.733184 -0.084265
12 1 0 9.154987 -4.497872 1.165392
13 1 0 6.179596 -4.925605 1.632956
14 8 0 5.616987 -5.806765 4.637586
15 1 0 8.922052 -7.838808 3.620735
16 8 0 8.019285 -9.205495 2.488072
17 1 0 7.551170 -8.612961 4.401663
18 1 0 6.016354 -7.430478 2.856624
19 1 0 7.160907 -9.559624 2.301230
20 1 0 7.528490 -6.161445 4.985719
21 1 0 5.014849 -5.573781 3.943504
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.527495 0.000000
3 C 2.394699 1.533537 0.000000
4 C 2.293406 2.412167 1.549880 0.000000
5 O 1.407050 2.301050 2.370447 1.403008 0.000000
6 C 1.514503 2.581586 3.772606 3.610439 2.383006
7 H 2.144439 1.085626 2.162506 2.940854 2.707601
8 H 2.207619 1.083484 2.181655 3.315522 3.259875
9 C 3.565067 3.546366 2.567181 1.518487 2.392983
10 H 2.151411 2.878132 4.275464 4.415841 3.326831
11 H 2.147800 3.503134 4.494782 4.005312 2.645202
12 H 2.146249 2.817929 3.978906 3.823933 2.641031
13 H 1.092793 2.157373 2.787016 2.689625 2.044821
14 O 3.249257 2.465869 1.403770 2.458047 3.406062
15 H 3.668755 3.489949 2.808641 2.135138 2.626391
16 O 4.249892 4.635367 3.816629 2.439762 2.867872
17 H 4.342004 4.050051 2.763495 2.132463 3.319093
18 H 2.815307 3.119877 2.154439 1.091476 2.044730
19 H 4.506753 4.988908 4.061489 2.621484 3.162653
20 H 3.275182 2.176336 1.081227 2.190099 3.110190
21 H 3.044343 2.625303 1.944398 2.647194 3.358207
6 7 8 9 10
6 C 0.000000
7 H 2.689375 0.000000
8 H 3.075509 1.758659 0.000000
9 C 4.624121 3.699057 4.528943 0.000000
10 H 1.085628 2.999425 2.991075 5.539587 0.000000
11 H 1.083798 3.699705 4.023826 4.962362 1.760467
12 H 1.084440 2.498454 3.456061 4.533429 1.763962
13 H 2.138351 3.033461 2.450991 4.137853 2.481216
14 O 4.710687 3.305100 2.563209 3.526952 5.040490
15 H 4.488588 3.315203 4.517987 1.082367 5.393873
16 O 5.104374 4.799225 5.649445 1.396791 6.126235
17 H 5.534997 4.247386 4.909158 1.089325 6.375608
18 H 4.199931 3.856775 3.827465 2.139853 4.948308
19 H 5.473466 5.331590 5.930071 1.934657 6.467259
20 H 4.492769 2.344969 2.767161 2.581611 4.996604
21 H 4.499565 3.634485 2.599733 3.948520 4.765704
11 12 13 14 15
11 H 0.000000
12 H 1.757500 0.000000
13 H 2.468051 3.042124 0.000000
14 O 5.371523 5.127063 3.181316 0.000000
15 H 4.932829 4.152689 4.467558 4.010815 0.000000
16 O 5.159892 5.020062 4.736363 4.684316 1.991419
17 H 5.943805 5.475366 4.810774 3.416352 1.757407
18 H 4.430758 4.616435 2.792562 2.442900 3.032108
19 H 5.440122 5.557681 4.783690 4.682542 2.793552
20 H 5.283513 4.473016 3.819403 1.975055 2.572691
21 H 5.049419 5.100610 2.667471 0.947945 4.527776
16 17 18 19 20
16 O 0.000000
17 H 2.057197 0.000000
18 H 2.701527 2.478118 0.000000
19 H 0.947169 2.336727 2.480267 0.000000
20 H 3.968042 2.520231 2.903454 4.346173 0.000000
21 H 4.932977 3.984902 2.373108 4.815555 2.783874
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.445570 0.502093 -0.333828
2 6 0 -1.425327 -0.676573 0.637552
3 6 0 -0.057131 -1.316597 0.372704
4 6 0 0.749605 -0.158652 -0.267975
5 8 0 -0.111022 0.947863 -0.326109
6 6 0 -2.358687 1.653275 0.033207
7 1 0 -1.471137 -0.300064 1.654767
8 1 0 -2.234071 -1.384182 0.499127
9 6 0 2.007329 0.203851 0.501782
10 1 0 -3.395851 1.332529 0.034069
11 1 0 -2.250171 2.463441 -0.678463
12 1 0 -2.109539 2.030284 1.019007
13 1 0 -1.699356 0.149388 -1.336519
14 8 0 -0.106063 -2.456097 -0.445657
15 1 0 1.733989 0.532173 1.496271
16 8 0 2.728987 1.253964 -0.070492
17 1 0 2.624521 -0.688496 0.598832
18 1 0 1.025646 -0.458581 -1.280478
19 1 0 2.988329 1.021718 -0.951363
20 1 0 0.403722 -1.660077 1.288503
21 1 0 -0.532607 -2.248355 -1.266330
---------------------------------------------------------------------
Rotational constants (GHZ): 1.9912149 1.3489517 0.8938234
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 504.1487289282 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 2.06D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999280 0.009630 -0.008889 0.035595 Ang= 4.35 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749506492 A.U. after 12 cycles
NFock= 12 Conv=0.90D-08 -V/T= 2.0012
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 -0.000238366 -0.000200807 0.000132479
2 6 0.000000004 -0.000050967 0.000074906
3 6 0.000005669 0.000083439 -0.000075827
4 6 -0.000140880 0.000455713 -0.000248716
5 8 0.000414780 -0.000309012 -0.000029292
6 6 0.000013987 -0.000038608 -0.000033085
7 1 -0.000036815 0.000039355 0.000034152
8 1 0.000012164 0.000006114 0.000049986
9 6 -0.000036648 -0.000034388 -0.000123673
10 1 -0.000005788 -0.000002351 0.000004860
11 1 -0.000007313 -0.000007511 -0.000008468
12 1 0.000001319 -0.000007609 0.000008327
13 1 -0.000051887 0.000001778 0.000025899
14 8 0.000147244 -0.000032572 0.000172096
15 1 -0.000020709 0.000004363 -0.000027698
16 8 0.000104494 0.000034086 0.000058034
17 1 -0.000024615 0.000025073 0.000004931
18 1 -0.000017535 -0.000012560 -0.000072058
19 1 -0.000088406 -0.000018569 -0.000015575
20 1 -0.000084909 0.000079940 0.000115645
21 1 0.000054210 -0.000014906 -0.000046923
-------------------------------------------------------------------
Cartesian Forces: Max 0.000455713 RMS 0.000115552
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000292121 RMS 0.000073941
Search for a local minimum.
Step number 35 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 18 21 23 25 26
28 29 31 32 33
34 35
DE= 1.31D-04 DEPred=-1.12D-04 R=-1.17D+00
Trust test=-1.17D+00 RLast= 1.15D+00 DXMaxT set to 3.00D-01
ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1
ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- -0.50614 0.00005 0.00234 0.00244 0.00316
Eigenvalues --- 0.00409 0.00539 0.02133 0.02176 0.03143
Eigenvalues --- 0.04307 0.04464 0.04964 0.05374 0.05585
Eigenvalues --- 0.05645 0.05731 0.05978 0.06052 0.06591
Eigenvalues --- 0.07532 0.07936 0.08389 0.11033 0.11340
Eigenvalues --- 0.12243 0.13442 0.14023 0.14817 0.15967
Eigenvalues --- 0.16065 0.16172 0.16296 0.18039 0.19547
Eigenvalues --- 0.22100 0.22577 0.26330 0.27170 0.28812
Eigenvalues --- 0.29696 0.30797 0.33372 0.33444 0.33559
Eigenvalues --- 0.33759 0.33827 0.33902 0.33929 0.33979
Eigenvalues --- 0.34309 0.34748 0.35495 0.40712 0.42827
Eigenvalues --- 0.48704 0.49473
Eigenvalue 2 is 4.75D-05 Eigenvector:
D35 D36 D38 D39 D27
1 -0.22794 -0.22744 -0.22178 -0.22128 0.21961
D34 D26 D37 D30 D32
1 -0.21898 0.21392 -0.21282 0.20740 -0.20641
Use linear search instead of GDIIS.
RFO step: Lambda=-5.06146801D-01 EMin=-5.06144300D-01
I= 1 Eig= -5.06D-01 Dot1= 6.75D-04
I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F
Mixed 1 eigenvectors in step. Raw Step.Grad= 6.75D-04.
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.98D-04.
Quartic linear search produced a step of -0.88436.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size not scaled.
Iteration 1 RMS(Cart)= 0.12657134 RMS(Int)= 0.01936199
Iteration 2 RMS(Cart)= 0.03060002 RMS(Int)= 0.00314717
Iteration 3 RMS(Cart)= 0.00070459 RMS(Int)= 0.00311791
Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00311791
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.88655 0.00011 0.00780 -0.11496 -0.11109 2.77546
R2 2.65894 -0.00001 0.00185 -0.06873 -0.06129 2.59765
R3 2.86200 -0.00001 -0.00020 -0.01582 -0.01602 2.84597
R4 2.06508 0.00004 -0.00102 -0.00559 -0.00661 2.05847
R5 2.89797 -0.00022 0.01005 0.08979 0.09889 2.99686
R6 2.05154 -0.00002 -0.00150 0.04986 0.04836 2.09989
R7 2.04749 0.00001 0.00110 -0.01386 -0.01276 2.03473
R8 2.92885 0.00012 -0.00393 -0.22778 -0.23059 2.69826
R9 2.65274 -0.00015 -0.00374 0.09797 0.09423 2.74697
R10 2.04322 0.00003 0.00036 -0.00426 -0.00391 2.03932
R11 2.65130 -0.00024 -0.00987 0.04602 0.03472 2.68603
R12 2.86953 -0.00007 -0.00397 0.03338 0.02941 2.89893
R13 2.06259 0.00003 0.00469 -0.00020 0.00449 2.06708
R14 2.05154 -0.00000 0.00002 0.00549 0.00552 2.05706
R15 2.04808 0.00001 0.00010 -0.01037 -0.01027 2.03782
R16 2.04929 0.00000 0.00011 -0.02484 -0.02473 2.02456
R17 2.04538 -0.00002 -0.00111 0.03591 0.03480 2.08018
R18 2.63955 -0.00004 0.00116 -0.00194 -0.00078 2.63877
R19 2.05853 0.00000 -0.00062 -0.01105 -0.01167 2.04685
R20 1.79136 -0.00000 -0.00038 -0.07253 -0.07291 1.71845
R21 1.78989 0.00009 -0.00033 -0.02263 -0.02296 1.76693
A1 1.80123 0.00016 0.00427 -0.10158 -0.09658 1.70466
A2 2.02684 -0.00003 -0.00243 0.06649 0.06512 2.09195
A3 1.91508 -0.00002 -0.00127 0.02959 0.02984 1.94492
A4 1.90679 -0.00016 0.00133 0.00791 0.00969 1.91649
A5 1.90451 0.00002 -0.00625 0.09963 0.09517 1.99968
A6 1.90464 0.00004 0.00383 -0.09347 -0.09013 1.81450
A7 1.79675 -0.00009 0.00929 0.04098 0.04922 1.84597
A8 1.90465 0.00002 0.00715 -0.05957 -0.05698 1.84767
A9 1.99633 0.00008 -0.00676 -0.02700 -0.03035 1.96598
A10 1.92219 0.00007 0.00330 -0.01817 -0.01237 1.90982
A11 1.95123 -0.00003 -0.00123 0.02929 0.02757 1.97879
A12 1.89095 -0.00004 -0.01042 0.03095 0.01909 1.91004
A13 1.79669 -0.00008 0.00118 -0.01420 -0.01280 1.78388
A14 1.99146 0.00003 0.02058 0.01712 0.04337 2.03483
A15 1.94613 0.00004 -0.01176 0.02289 0.00242 1.94855
A16 1.96452 0.00003 0.00004 0.02691 0.02141 1.98593
A17 1.94508 0.00011 -0.00641 -0.08265 -0.08499 1.86010
A18 1.82427 -0.00011 -0.00432 0.02596 0.02166 1.84593
A19 1.86196 0.00022 -0.01089 -0.03429 -0.04859 1.81338
A20 1.98225 -0.00007 0.00992 -0.08753 -0.08458 1.89766
A21 1.88578 0.00001 -0.00694 0.03875 0.03641 1.92219
A22 1.91857 -0.00015 0.01186 -0.03165 -0.01889 1.89968
A23 1.91073 -0.00002 -0.00087 0.06730 0.06128 1.97201
A24 1.90326 0.00001 -0.00376 0.05203 0.04950 1.95276
A25 1.90940 -0.00029 -0.02840 0.06254 0.02909 1.93850
A26 1.93010 -0.00001 -0.00038 0.04497 0.04499 1.97509
A27 1.92697 -0.00001 0.00091 -0.01421 -0.01377 1.91321
A28 1.92414 -0.00001 0.00020 -0.06956 -0.06942 1.85472
A29 1.89339 0.00001 -0.00009 -0.00625 -0.00634 1.88705
A30 1.89809 0.00001 -0.00110 0.01700 0.01672 1.91482
A31 1.89024 0.00001 0.00044 0.02919 0.02859 1.91882
A32 1.90605 -0.00002 -0.00291 -0.03890 -0.04151 1.86454
A33 1.98201 0.00006 0.00252 -0.03983 -0.03740 1.94460
A34 1.89535 -0.00005 -0.00167 0.04228 0.04075 1.93610
A35 1.85341 -0.00001 -0.00010 0.05012 0.04935 1.90276
A36 1.88569 0.00002 0.00100 0.00908 0.01051 1.89619
A37 1.93867 0.00000 0.00107 -0.02199 -0.02062 1.91805
A38 1.92037 -0.00013 -0.00318 0.16678 0.16360 2.08397
A39 1.91575 -0.00002 -0.00065 0.00847 0.00782 1.92357
D1 -0.63438 -0.00012 0.08166 -0.02068 0.05966 -0.57472
D2 1.40717 -0.00008 0.09345 -0.04661 0.04393 1.45110
D3 -2.75496 -0.00007 0.08066 -0.06940 0.00963 -2.74533
D4 -2.71990 -0.00002 0.07836 0.00386 0.08333 -2.63657
D5 -0.67835 0.00002 0.09016 -0.02207 0.06760 -0.61075
D6 1.44271 0.00004 0.07737 -0.04486 0.03330 1.47601
D7 1.39373 -0.00003 0.07611 0.05444 0.13017 1.52391
D8 -2.84790 0.00001 0.08790 0.02851 0.11444 -2.73346
D9 -0.72684 0.00003 0.07511 0.00572 0.08014 -0.64670
D10 0.67150 0.00011 0.05833 0.06976 0.12515 0.79665
D11 2.83799 0.00008 0.05865 0.09332 0.15122 2.98920
D12 -1.36412 0.00005 0.06037 0.04376 0.10401 -1.26011
D13 -1.11405 0.00003 0.01005 -0.03199 -0.02122 -1.13527
D14 3.07350 0.00003 0.00981 -0.04408 -0.03347 3.04003
D15 0.98562 0.00003 0.00856 -0.02694 -0.01839 0.96723
D16 -3.14132 -0.00004 0.00516 0.05043 0.05588 -3.08543
D17 1.04623 -0.00004 0.00493 0.03834 0.04364 1.08986
D18 -1.04165 -0.00004 0.00368 0.05548 0.05872 -0.98293
D19 1.06087 0.00001 0.00969 -0.01965 -0.01032 1.05055
D20 -1.03477 0.00001 0.00945 -0.03174 -0.02257 -1.05733
D21 -3.12265 0.00001 0.00820 -0.01459 -0.00748 -3.13013
D22 0.37831 -0.00006 -0.17580 0.01347 -0.17112 0.20719
D23 -1.75585 -0.00005 -0.18840 -0.01949 -0.21393 -1.96978
D24 2.46551 0.00004 -0.18830 -0.08122 -0.27614 2.18938
D25 -1.65075 -0.00006 -0.19049 0.06859 -0.12518 -1.77593
D26 2.49828 -0.00006 -0.20308 0.03563 -0.16800 2.33028
D27 0.43645 0.00003 -0.20299 -0.02610 -0.23020 0.20625
D28 2.52922 -0.00004 -0.17876 0.02247 -0.15945 2.36977
D29 0.39506 -0.00003 -0.19136 -0.01049 -0.20227 0.19280
D30 -1.66676 0.00006 -0.19126 -0.07222 -0.26447 -1.93123
D31 -0.00175 0.00012 0.21637 0.04212 0.24603 0.24429
D32 2.11466 0.00004 0.22975 -0.07515 0.15070 2.26537
D33 -2.05474 0.00002 0.22641 -0.03823 0.18230 -1.87244
D34 2.15045 0.00011 0.24225 0.06844 0.30288 2.45333
D35 -2.01633 0.00003 0.25564 -0.04883 0.20755 -1.80878
D36 0.09745 0.00001 0.25230 -0.01191 0.23915 0.33660
D37 -2.08967 0.00007 0.23259 0.06371 0.28727 -1.80240
D38 0.02674 -0.00001 0.24598 -0.05356 0.19194 0.21868
D39 2.14052 -0.00003 0.24264 -0.01664 0.22354 2.36406
D40 0.97218 -0.00001 -0.00748 -0.03190 -0.03729 0.93490
D41 -1.06710 0.00006 -0.02359 -0.04449 -0.06834 -1.13544
D42 3.10244 -0.00002 -0.01309 0.02448 0.00957 3.11201
D43 -0.42409 -0.00012 -0.17523 -0.08903 -0.27160 -0.69568
D44 -2.58053 -0.00009 -0.18751 0.05860 -0.13482 -2.71534
D45 1.61239 -0.00000 -0.18966 -0.02758 -0.22501 1.38737
D46 -1.06913 -0.00005 -0.05332 0.05312 -0.00109 -1.07022
D47 -3.13386 -0.00006 -0.05280 0.04165 -0.01282 3.13651
D48 0.98334 -0.00006 -0.05470 0.06621 0.01025 0.99359
D49 1.01529 0.00008 -0.05212 -0.07096 -0.12090 0.89438
D50 -1.04944 0.00007 -0.05159 -0.08243 -0.13264 -1.18208
D51 3.06775 0.00007 -0.05349 -0.05787 -0.10956 2.95819
D52 3.11010 -0.00003 -0.04830 0.02442 -0.02400 3.08610
D53 1.04537 -0.00003 -0.04777 0.01294 -0.03574 1.00963
D54 -1.12062 -0.00004 -0.04967 0.03751 -0.01266 -1.13328
D55 -1.03776 0.00001 -0.00611 -0.08096 -0.08780 -1.12556
D56 -3.13260 0.00001 -0.00392 -0.04302 -0.04648 3.10411
D57 1.10455 -0.00001 -0.00562 -0.07153 -0.07688 1.02767
Item Value Threshold Converged?
Maximum Force 0.000292 0.000450 YES
RMS Force 0.000074 0.000300 YES
Maximum Displacement 0.808483 0.001800 NO
RMS Displacement 0.145843 0.001200 NO
Predicted change in Energy=-9.117854D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.283788 -5.032353 1.867940
2 6 0 7.347677 -4.696698 3.296353
3 6 0 6.955118 -6.024782 4.069054
4 6 0 6.999374 -7.003033 3.029898
5 8 0 7.680085 -6.344648 1.969949
6 6 0 8.167135 -4.307295 0.887072
7 1 0 8.411158 -4.449519 3.503022
8 1 0 6.727759 -3.854370 3.552359
9 6 0 7.850206 -8.187893 3.504762
10 1 0 7.936022 -3.246699 0.805476
11 1 0 8.061820 -4.749689 -0.090716
12 1 0 9.171500 -4.432270 1.238399
13 1 0 6.279299 -4.892083 1.470586
14 8 0 5.699871 -6.004265 4.801848
15 1 0 8.861148 -7.797322 3.697564
16 8 0 7.925724 -9.184618 2.529719
17 1 0 7.457520 -8.601865 4.425431
18 1 0 5.985286 -7.311589 2.759833
19 1 0 7.079354 -9.551167 2.376223
20 1 0 7.709706 -6.304876 4.787894
21 1 0 4.935450 -5.764965 4.371335
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.468710 0.000000
3 C 2.436769 1.585868 0.000000
4 C 2.305345 2.347657 1.427858 0.000000
5 O 1.374617 2.141397 2.243688 1.421384 0.000000
6 C 1.506025 2.574447 3.813628 3.636258 2.358102
7 H 2.069819 1.111215 2.218535 2.955911 2.544856
8 H 2.129338 1.076733 2.242622 3.203251 3.100391
9 C 3.599645 3.533328 2.408040 1.534048 2.404609
10 H 2.177797 2.941617 4.396687 4.464909 3.319456
11 H 2.126397 3.461942 4.489358 3.993067 2.633620
12 H 2.078431 2.762503 3.932054 3.812666 2.533115
13 H 1.089295 2.124390 2.914065 2.721410 2.078823
14 O 3.472927 2.586795 1.453634 2.413721 3.472284
15 H 3.671600 3.473534 2.629231 2.131403 2.547515
16 O 4.253392 4.589477 3.646395 2.422317 2.905016
17 H 4.394584 4.066598 2.649674 2.171100 3.342748
18 H 2.770649 2.996935 2.076176 1.093854 2.105050
19 H 4.551903 4.948182 3.913630 2.631858 3.287507
20 H 3.213542 2.223060 1.079160 2.020530 2.818381
21 H 3.509757 2.848793 2.058624 2.755366 3.692655
6 7 8 9 10
6 C 0.000000
7 H 2.631153 0.000000
8 H 3.062792 1.786188 0.000000
9 C 4.691671 3.780226 4.476781 0.000000
10 H 1.088548 2.991535 3.061785 5.631066 0.000000
11 H 1.078366 3.623133 3.981621 4.979306 1.754414
12 H 1.071353 2.388919 3.414710 4.581148 1.766184
13 H 2.060677 2.978503 2.368912 4.179471 2.427837
14 O 4.928749 3.384562 2.690692 3.327853 5.345608
15 H 4.534403 3.383508 4.485455 1.100782 5.470668
16 O 5.152169 4.858408 5.558099 1.396379 6.183204
17 H 5.609534 4.359156 4.881958 1.083148 6.481578
18 H 4.158543 3.824739 3.623773 2.191062 4.914083
19 H 5.558689 5.391677 5.827556 1.930370 6.553430
20 H 4.406357 2.363320 2.914746 2.282963 5.026263
21 H 4.970782 3.816400 2.744716 3.888101 5.297211
11 12 13 14 15
11 H 0.000000
12 H 1.760310 0.000000
13 H 2.373882 2.937713 0.000000
14 O 5.575835 5.217426 3.559493 0.000000
15 H 4.927278 4.179401 4.479486 3.798443 0.000000
16 O 5.153038 5.079791 4.717874 4.497960 2.040459
17 H 5.966576 5.520908 4.886901 3.158884 1.774050
18 H 4.359008 4.556007 2.757283 2.441390 3.063635
19 H 5.486822 5.645779 4.813245 4.512997 2.827844
20 H 5.132585 4.271113 3.878992 2.032239 2.177621
21 H 5.542099 5.434655 3.313940 0.909365 4.471638
16 17 18 19 20
16 O 0.000000
17 H 2.037779 0.000000
18 H 2.706749 2.570312 0.000000
19 H 0.935019 2.289855 2.521874 0.000000
20 H 3.665915 2.339046 2.846071 4.092908 0.000000
21 H 4.901766 3.796283 2.468023 4.786660 2.856837
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.566496 0.313953 -0.341478
2 6 0 -1.338751 -0.872474 0.493766
3 6 0 0.203512 -1.212067 0.348579
4 6 0 0.710498 -0.043724 -0.296959
5 8 0 -0.338901 0.905022 -0.159215
6 6 0 -2.659273 1.285773 0.018406
7 1 0 -1.550509 -0.554528 1.537255
8 1 0 -1.983604 -1.693941 0.231639
9 6 0 1.935315 0.455951 0.479864
10 1 0 -3.656277 0.854714 -0.053046
11 1 0 -2.615219 2.139725 -0.638632
12 1 0 -2.469060 1.591032 1.027581
13 1 0 -1.788275 0.038804 -1.371852
14 8 0 0.535299 -2.450762 -0.335967
15 1 0 1.588926 0.706513 1.494238
16 8 0 2.481848 1.597850 -0.109408
17 1 0 2.689450 -0.318106 0.552828
18 1 0 0.952039 -0.265032 -1.340604
19 1 0 2.811385 1.395817 -0.960789
20 1 0 0.690812 -1.268684 1.309785
21 1 0 0.195538 -2.607664 -1.164755
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0339942 1.3516177 0.8867138
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 506.7863994575 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.53D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Lowest energy guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.998705 0.013030 -0.003702 -0.049033 Ang= 5.83 deg.
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.996372 0.003253 0.004281 -0.084931 Ang= 9.76 deg.
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(RHF) = -458.714228704 A.U. after 12 cycles
NFock= 12 Conv=0.99D-08 -V/T= 2.0004
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 -0.020310246 0.002714469 -0.014873702
2 6 0.012963956 0.025698545 0.047500723
3 6 -0.034765264 0.071219420 0.039516099
4 6 0.016388427 -0.037816748 -0.041836852
5 8 -0.003153342 -0.056799317 -0.028533085
6 6 0.005517705 0.002206699 0.007435741
7 1 -0.017578845 -0.001637102 0.005156207
8 1 -0.000938089 0.004743929 0.009905873
9 6 -0.002992108 0.001313166 -0.021676194
10 1 -0.001194729 -0.002891118 0.003572173
11 1 0.001402421 -0.002389678 -0.002874824
12 1 0.013715160 0.003191122 -0.004485853
13 1 -0.008775591 -0.012955385 0.003876072
14 8 0.073964412 -0.017217470 0.031027558
15 1 -0.010268478 -0.009530398 -0.005062661
16 8 0.022841095 0.001449234 0.002322624
17 1 -0.002914265 0.004034260 0.004174016
18 1 0.006027456 -0.001191105 -0.007192243
19 1 -0.012878010 -0.004415492 -0.000843440
20 1 -0.006327355 0.014389662 0.011374779
21 1 -0.030724313 0.015883306 -0.038483012
-------------------------------------------------------------------
Cartesian Forces: Max 0.073964412 RMS 0.022349183
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.097520274 RMS 0.014762979
Search for a local minimum.
Step number 36 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 30 36 34
ITU= 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1
ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00002 0.00232 0.00309 0.00318 0.00449
Eigenvalues --- 0.00648 0.01890 0.02491 0.03055 0.04317
Eigenvalues --- 0.04387 0.04959 0.05363 0.05444 0.05835
Eigenvalues --- 0.05952 0.06025 0.06180 0.06477 0.06918
Eigenvalues --- 0.07934 0.08029 0.08665 0.11015 0.12114
Eigenvalues --- 0.13031 0.13498 0.14095 0.15837 0.15936
Eigenvalues --- 0.16072 0.16225 0.17013 0.18481 0.19682
Eigenvalues --- 0.22629 0.26116 0.26842 0.28693 0.29736
Eigenvalues --- 0.30887 0.33256 0.33355 0.33481 0.33704
Eigenvalues --- 0.33839 0.33913 0.33962 0.33974 0.34164
Eigenvalues --- 0.34682 0.35443 0.36432 0.41697 0.42823
Eigenvalues --- 0.48734 0.52864
RFO step: Lambda=-8.25707718D-05 EMin= 2.43717931D-05
Quartic linear search produced a step of -0.98791.
Iteration 1 RMS(Cart)= 0.10953214 RMS(Int)= 0.00621248
Iteration 2 RMS(Cart)= 0.00711918 RMS(Int)= 0.00031665
Iteration 3 RMS(Cart)= 0.00003291 RMS(Int)= 0.00031539
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031539
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.77546 0.04762 0.11846 0.00081 0.11942 2.89488
R2 2.59765 0.03024 0.06261 -0.00088 0.06118 2.65883
R3 2.84597 0.00908 0.01560 -0.00176 0.01384 2.85981
R4 2.05847 0.00501 0.00539 -0.00192 0.00347 2.06194
R5 2.99686 -0.02518 -0.08647 0.00343 -0.08301 2.91385
R6 2.09989 -0.01623 -0.04945 -0.00041 -0.04986 2.05003
R7 2.03473 0.00661 0.01383 -0.00006 0.01378 2.04851
R8 2.69826 0.09752 0.22340 0.00110 0.22456 2.92282
R9 2.74697 -0.04112 -0.09727 0.00417 -0.09310 2.65387
R10 2.03932 -0.00058 0.00426 0.00019 0.00445 2.04377
R11 2.68603 -0.01802 -0.04533 -0.00177 -0.04680 2.63922
R12 2.89893 -0.00445 -0.03349 -0.00092 -0.03441 2.86452
R13 2.06708 -0.00348 0.00080 0.00078 0.00158 2.06866
R14 2.05706 -0.00283 -0.00542 0.00002 -0.00540 2.05166
R15 2.03782 0.00345 0.01025 -0.00007 0.01018 2.04800
R16 2.02456 0.01101 0.02456 0.00043 0.02498 2.04955
R17 2.08018 -0.01370 -0.03562 0.00120 -0.03441 2.04576
R18 2.63877 0.00162 0.00206 -0.00082 0.00124 2.64002
R19 2.04685 0.00306 0.01084 0.00038 0.01122 2.05807
R20 1.71845 0.04823 0.07160 0.00280 0.07441 1.79286
R21 1.76693 0.01353 0.02231 0.00168 0.02399 1.79092
A1 1.70466 0.03007 0.10018 0.00454 0.10454 1.80919
A2 2.09195 -0.01944 -0.06704 -0.00154 -0.06864 2.02332
A3 1.94492 -0.00548 -0.03089 -0.00282 -0.03358 1.91134
A4 1.91649 -0.01346 -0.00809 0.00220 -0.00531 1.91117
A5 1.99968 -0.01170 -0.10100 -0.00297 -0.10420 1.89548
A6 1.81450 0.01713 0.09333 0.00041 0.09361 1.90811
A7 1.84597 -0.01859 -0.03825 0.00454 -0.03426 1.81171
A8 1.84767 0.01047 0.06428 0.00573 0.07069 1.91836
A9 1.96598 0.00996 0.02243 -0.00689 0.01493 1.98091
A10 1.90982 0.00263 0.01591 -0.00292 0.01253 1.92235
A11 1.97879 0.00154 -0.02860 -0.00491 -0.03319 1.94560
A12 1.91004 -0.00556 -0.03050 0.00505 -0.02552 1.88452
A13 1.78388 0.00708 0.01397 -0.00110 0.01249 1.79637
A14 2.03483 -0.00614 -0.01986 -0.00462 -0.02489 2.00994
A15 1.94855 -0.00246 -0.01553 -0.00398 -0.01886 1.92969
A16 1.98593 -0.00174 -0.02111 -0.00054 -0.02100 1.96493
A17 1.86010 0.00750 0.07679 0.00066 0.07709 1.93719
A18 1.84593 -0.00292 -0.02623 0.00933 -0.01714 1.82879
A19 1.81338 0.00212 0.03583 0.00056 0.03661 1.84998
A20 1.89766 0.01865 0.09464 -0.00661 0.08844 1.98611
A21 1.92219 -0.00478 -0.04372 0.00230 -0.04179 1.88040
A22 1.89968 -0.00768 0.03191 0.00020 0.03230 1.93198
A23 1.97201 -0.00020 -0.06151 -0.00334 -0.06442 1.90759
A24 1.95276 -0.00657 -0.05310 0.00619 -0.04716 1.90559
A25 1.93850 -0.02083 -0.06047 0.00413 -0.05713 1.88137
A26 1.97509 -0.00777 -0.04486 -0.00109 -0.04594 1.92914
A27 1.91321 -0.00035 0.01462 -0.00019 0.01442 1.92762
A28 1.85472 0.01499 0.06880 0.00122 0.07003 1.92475
A29 1.88705 0.00268 0.00616 0.00080 0.00695 1.89401
A30 1.91482 -0.00372 -0.01775 -0.00077 -0.01849 1.89632
A31 1.91882 -0.00599 -0.02775 0.00003 -0.02774 1.89108
A32 1.86454 0.00189 0.03776 0.00195 0.03970 1.90423
A33 1.94460 0.01512 0.03976 -0.00170 0.03806 1.98267
A34 1.93610 -0.00955 -0.04212 -0.00451 -0.04657 1.88954
A35 1.90276 -0.00965 -0.04886 0.00139 -0.04748 1.85527
A36 1.89619 0.00165 -0.00926 0.00051 -0.00867 1.88752
A37 1.91805 0.00022 0.02156 0.00247 0.02410 1.94215
A38 2.08397 -0.03219 -0.16518 -0.00254 -0.16772 1.91625
A39 1.92357 -0.00307 -0.00845 0.00168 -0.00677 1.91680
D1 -0.57472 -0.00354 0.03228 0.02516 0.05813 -0.51659
D2 1.45110 -0.00426 0.06100 0.02651 0.08805 1.53914
D3 -2.74533 0.00127 0.08059 0.03246 0.11357 -2.63176
D4 -2.63657 0.00035 0.00522 0.01985 0.02541 -2.61116
D5 -0.61075 -0.00037 0.03394 0.02120 0.05532 -0.55543
D6 1.47601 0.00516 0.05353 0.02716 0.08084 1.55685
D7 1.52391 -0.00298 -0.04358 0.02311 -0.02031 1.50359
D8 -2.73346 -0.00370 -0.01486 0.02446 0.00960 -2.72386
D9 -0.64670 0.00183 0.00473 0.03041 0.03512 -0.61158
D10 0.79665 0.00298 -0.05847 -0.01478 -0.07344 0.72320
D11 2.98920 -0.00874 -0.08387 -0.01315 -0.09669 2.89251
D12 -1.26011 -0.00370 -0.03531 -0.01299 -0.04807 -1.30818
D13 -1.13527 0.00685 0.03219 0.00546 0.03764 -1.09763
D14 3.04003 0.00888 0.04403 0.00531 0.04932 3.08935
D15 0.96723 0.00767 0.02773 0.00468 0.03238 0.99961
D16 -3.08543 -0.01024 -0.04944 -0.00120 -0.05059 -3.13602
D17 1.08986 -0.00821 -0.03760 -0.00135 -0.03890 1.05096
D18 -0.98293 -0.00941 -0.05390 -0.00198 -0.05585 -1.03878
D19 1.05055 0.00068 0.02102 0.00092 0.02192 1.07247
D20 -1.05733 0.00270 0.03285 0.00077 0.03360 -1.02374
D21 -3.13013 0.00150 0.01655 0.00014 0.01665 -3.11348
D22 0.20719 -0.00210 -0.02733 -0.02702 -0.05322 0.15397
D23 -1.96978 -0.00152 0.00089 -0.02268 -0.02115 -1.99094
D24 2.18938 0.00926 0.06245 -0.02847 0.03452 2.22389
D25 -1.77593 -0.00597 -0.08912 -0.03461 -0.12306 -1.89899
D26 2.33028 -0.00539 -0.06090 -0.03027 -0.09100 2.23928
D27 0.20625 0.00539 0.00066 -0.03606 -0.03532 0.17093
D28 2.36977 -0.00180 -0.04216 -0.03557 -0.07712 2.29265
D29 0.19280 -0.00122 -0.01394 -0.03123 -0.04505 0.14775
D30 -1.93123 0.00956 0.04762 -0.03702 0.01062 -1.92061
D31 0.24429 0.00353 -0.00136 0.01712 0.01649 0.26078
D32 2.26537 0.00398 0.10777 0.01473 0.12267 2.38804
D33 -1.87244 0.00499 0.07282 0.01956 0.09270 -1.77974
D34 2.45333 -0.00012 -0.02860 0.01027 -0.01782 2.43551
D35 -1.80878 0.00033 0.08053 0.00788 0.08835 -1.72043
D36 0.33660 0.00134 0.04558 0.01271 0.05839 0.39499
D37 -1.80240 0.00015 -0.02397 0.02179 -0.00149 -1.80389
D38 0.21868 0.00060 0.08516 0.01940 0.10469 0.32337
D39 2.36406 0.00160 0.05021 0.02424 0.07472 2.43878
D40 0.93490 0.00406 0.02848 -0.01012 0.01830 0.95320
D41 -1.13544 0.00058 0.04116 -0.00461 0.03647 -1.09897
D42 3.11201 -0.00577 -0.02407 -0.01104 -0.03496 3.07705
D43 -0.69568 0.00993 0.07257 -0.00303 0.07002 -0.62567
D44 -2.71534 -0.00908 -0.07627 0.00417 -0.07185 -2.78719
D45 1.38737 0.00539 0.01042 -0.00165 0.00912 1.39650
D46 -1.07022 -0.00197 -0.05850 -0.00717 -0.06538 -1.13560
D47 3.13651 0.00006 -0.04632 -0.00911 -0.05517 3.08134
D48 0.99359 -0.00411 -0.07123 -0.00787 -0.07883 0.91476
D49 0.89438 0.00612 0.06122 -0.00979 0.05121 0.94560
D50 -1.18208 0.00816 0.07340 -0.01172 0.06142 -1.12065
D51 2.95819 0.00398 0.04849 -0.01048 0.03776 2.99595
D52 3.08610 -0.00444 -0.03024 -0.00956 -0.03981 3.04628
D53 1.00963 -0.00241 -0.01806 -0.01150 -0.02960 0.98003
D54 -1.13328 -0.00658 -0.04297 -0.01026 -0.05326 -1.18655
D55 -1.12556 0.00214 0.07992 -0.02733 0.05262 -1.07295
D56 3.10411 -0.00314 0.04154 -0.02958 0.01190 3.11601
D57 1.02767 0.00055 0.06967 -0.03251 0.03718 1.06485
Item Value Threshold Converged?
Maximum Force 0.097520 0.000450 NO
RMS Force 0.014763 0.000300 NO
Maximum Displacement 0.419644 0.001800 NO
RMS Displacement 0.111006 0.001200 NO
Predicted change in Energy=-1.802428D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.279980 -5.086910 1.864625
2 6 0 7.302945 -4.633099 3.327588
3 6 0 7.016509 -5.925544 4.118238
4 6 0 7.087994 -7.020775 3.028466
5 8 0 7.705465 -6.426639 1.925618
6 6 0 8.174211 -4.315404 0.918397
7 1 0 8.286129 -4.250642 3.580431
8 1 0 6.575790 -3.861127 3.552116
9 6 0 7.841336 -8.263707 3.459008
10 1 0 7.863717 -3.276535 0.863008
11 1 0 8.129300 -4.741625 -0.077014
12 1 0 9.203091 -4.352197 1.259502
13 1 0 6.254712 -5.063932 1.491976
14 8 0 5.799095 -5.939889 4.818201
15 1 0 8.879736 -8.008116 3.627408
16 8 0 7.838161 -9.279808 2.500238
17 1 0 7.419726 -8.608818 4.402006
18 1 0 6.061903 -7.295629 2.764011
19 1 0 6.948496 -9.558894 2.330635
20 1 0 7.772219 -6.082810 4.875765
21 1 0 5.084484 -5.749900 4.223775
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.531905 0.000000
3 C 2.418986 1.541943 0.000000
4 C 2.265219 2.415921 1.546688 0.000000
5 O 1.406994 2.311781 2.352305 1.396618 0.000000
6 C 1.513347 2.581518 3.764546 3.598790 2.385693
7 H 2.157700 1.084829 2.169440 3.068196 2.794734
8 H 2.201375 1.084024 2.185532 3.243446 3.240913
9 C 3.598502 3.672663 2.565527 1.515840 2.396782
10 H 2.149755 2.868604 4.281534 4.394347 3.328264
11 H 2.147214 3.505132 4.498900 3.990344 2.651310
12 H 2.145771 2.822488 3.927968 3.837209 2.643843
13 H 1.091133 2.157286 2.867047 2.623813 2.037081
14 O 3.412361 2.488211 1.404369 2.456161 3.498315
15 H 3.768298 3.737232 2.837188 2.131646 2.603089
16 O 4.277378 4.750039 3.813675 2.438238 2.913480
17 H 4.343002 4.119994 2.728198 2.125686 3.313012
18 H 2.677881 2.991132 2.149962 1.094689 2.039447
19 H 4.508401 5.038155 4.049861 2.635996 3.247777
20 H 3.209530 2.172265 1.081516 2.181847 2.970865
21 H 3.290190 2.640448 1.942861 2.656678 3.550921
6 7 8 9 10
6 C 0.000000
7 H 2.665172 0.000000
8 H 3.114127 1.754361 0.000000
9 C 4.706868 4.039465 4.581811 0.000000
10 H 1.085690 2.917483 3.038388 5.622420 0.000000
11 H 1.083755 3.693583 4.044657 4.999144 1.760870
12 H 1.084573 2.497567 3.521354 4.689575 1.763003
13 H 2.138637 3.024854 2.407074 4.077395 2.485818
14 O 4.846504 3.251303 2.554894 3.379095 5.196121
15 H 4.633857 3.804364 4.744614 1.082572 5.573335
16 O 5.221155 5.163332 5.662343 1.397036 6.222577
17 H 5.580160 4.518776 4.896439 1.089083 6.415207
18 H 4.092662 3.858195 3.561039 2.141630 4.797235
19 H 5.566954 5.615050 5.839133 1.935948 6.516103
20 H 4.352710 2.301919 2.849451 2.601594 4.897527
21 H 4.746548 3.593355 2.498517 3.808454 5.013624
11 12 13 14 15
11 H 0.000000
12 H 1.758111 0.000000
13 H 2.465703 3.041965 0.000000
14 O 5.552370 5.174195 3.469677 0.000000
15 H 4.995584 4.367755 4.485425 3.896910 0.000000
16 O 5.227054 5.261540 4.614923 4.548164 1.993135
17 H 5.959891 5.583417 4.731992 3.150054 1.758544
18 H 4.343787 4.560088 2.575989 2.475236 3.032042
19 H 5.513361 5.774099 4.624864 4.539416 2.795750
20 H 5.143569 4.256732 3.845903 1.979131 2.547900
21 H 5.365101 5.263403 3.050034 0.948739 4.456359
16 17 18 19 20
16 O 0.000000
17 H 2.059621 0.000000
18 H 2.676123 2.500235 0.000000
19 H 0.947712 2.327075 2.469054 0.000000
20 H 3.983500 2.594111 2.975839 4.386270 0.000000
21 H 4.797245 3.695745 2.339986 4.644023 2.785649
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.485768 0.470736 -0.366012
2 6 0 -1.476399 -0.850191 0.409745
3 6 0 0.001944 -1.287056 0.374513
4 6 0 0.713982 -0.050434 -0.222153
5 8 0 -0.202464 0.999960 -0.136482
6 6 0 -2.531413 1.479428 0.057528
7 1 0 -1.791202 -0.679549 1.433773
8 1 0 -2.124169 -1.607040 -0.017667
9 6 0 2.007851 0.308845 0.481120
10 1 0 -3.529507 1.085314 -0.107415
11 1 0 -2.425088 2.396168 -0.510632
12 1 0 -2.421317 1.715487 1.110360
13 1 0 -1.592338 0.266295 -1.432509
14 8 0 0.260531 -2.460892 -0.351775
15 1 0 1.786880 0.611396 1.496796
16 8 0 2.686148 1.378732 -0.107916
17 1 0 2.633341 -0.581815 0.520974
18 1 0 0.923924 -0.262349 -1.275415
19 1 0 2.925077 1.156999 -0.997807
20 1 0 0.360209 -1.496011 1.373343
21 1 0 -0.080715 -2.375267 -1.232868
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0205632 1.3251755 0.8704341
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.7568741937 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.87D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Lowest energy guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999996 0.000016 0.000671 -0.002899 Ang= 0.34 deg.
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.998841 -0.013059 0.004353 0.046125 Ang= -5.52 deg.
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(RHF) = -458.749656646 A.U. after 10 cycles
NFock= 10 Conv=0.60D-08 -V/T= 2.0012
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 -0.000319697 -0.000325279 0.000597477
2 6 -0.000268396 -0.000485785 0.001343438
3 6 -0.001939327 0.001125160 -0.001982026
4 6 -0.000442813 0.000322513 0.001077660
5 8 0.001036135 -0.000125726 -0.000404410
6 6 0.000461514 0.000090751 -0.000213736
7 1 -0.000181260 0.000468263 -0.000287763
8 1 0.000305517 0.000394893 0.000150379
9 6 -0.000387612 0.000153829 0.000121353
10 1 -0.000016199 -0.000050119 -0.000072433
11 1 0.000022931 0.000006292 -0.000065121
12 1 -0.000007866 -0.000029619 -0.000010213
13 1 -0.000429174 0.000294585 -0.000254206
14 8 0.001439689 -0.000095161 -0.000846835
15 1 -0.000468549 -0.000017393 -0.000128325
16 8 -0.000227771 -0.000652445 -0.000355711
17 1 0.000217841 -0.000369586 -0.000146509
18 1 0.000317641 -0.000315619 0.000419763
19 1 0.000588893 0.000248053 0.000328032
20 1 -0.000520305 -0.000461066 0.000157166
21 1 0.000818806 -0.000176542 0.000572019
-------------------------------------------------------------------
Cartesian Forces: Max 0.001982026 RMS 0.000591390
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002092034 RMS 0.000342188
Search for a local minimum.
Step number 37 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 30 34 37
DE= -1.90D-05 DEPred=-1.80D-03 R= 1.05D-02
Trust test= 1.05D-02 RLast= 1.50D-01 DXMaxT set to 1.50D-01
ITU= -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1
ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00002 0.00214 0.00238 0.00316 0.00389
Eigenvalues --- 0.00480 0.02427 0.02734 0.04192 0.04398
Eigenvalues --- 0.04815 0.05187 0.05573 0.05591 0.05674
Eigenvalues --- 0.05950 0.05994 0.06215 0.06359 0.07151
Eigenvalues --- 0.07823 0.08168 0.08511 0.11410 0.12159
Eigenvalues --- 0.13387 0.14167 0.14978 0.15945 0.15977
Eigenvalues --- 0.16149 0.16237 0.17089 0.18656 0.20204
Eigenvalues --- 0.23098 0.25621 0.27129 0.28722 0.29895
Eigenvalues --- 0.30927 0.32637 0.33392 0.33450 0.33734
Eigenvalues --- 0.33845 0.33899 0.33931 0.33981 0.34176
Eigenvalues --- 0.34695 0.35415 0.38973 0.42712 0.44275
Eigenvalues --- 0.48768 0.53434
RFO step: Lambda=-1.64032623D-04 EMin= 1.72818731D-05
Quartic linear search produced a step of -0.37881.
Iteration 1 RMS(Cart)= 0.07078080 RMS(Int)= 0.00233864
Iteration 2 RMS(Cart)= 0.00319328 RMS(Int)= 0.00035109
Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00035108
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035108
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89488 0.00033 0.00019 0.00447 0.00469 2.89957
R2 2.65883 0.00042 0.00083 -0.00021 0.00086 2.65969
R3 2.85981 0.00051 0.00074 0.00121 0.00195 2.86176
R4 2.06194 0.00050 0.00075 0.00062 0.00137 2.06331
R5 2.91385 -0.00044 -0.00171 0.00367 0.00177 2.91562
R6 2.05003 -0.00007 -0.00007 0.00014 0.00007 2.05010
R7 2.04851 0.00011 0.00009 0.00076 0.00085 2.04935
R8 2.92282 -0.00048 0.00060 -0.02012 -0.01964 2.90317
R9 2.65387 -0.00209 -0.00203 -0.00510 -0.00713 2.64674
R10 2.04377 -0.00019 -0.00005 0.00005 -0.00001 2.04376
R11 2.63922 0.00047 0.00035 0.00087 0.00129 2.64051
R12 2.86452 0.00033 0.00019 0.00082 0.00101 2.86553
R13 2.06866 -0.00032 -0.00029 0.00160 0.00131 2.06997
R14 2.05166 -0.00004 -0.00003 -0.00011 -0.00014 2.05152
R15 2.04800 0.00006 0.00007 -0.00024 -0.00016 2.04784
R16 2.04955 -0.00001 -0.00005 -0.00066 -0.00071 2.04884
R17 2.04576 -0.00047 -0.00062 -0.00077 -0.00139 2.04437
R18 2.64002 0.00031 0.00032 0.00077 0.00109 2.64110
R19 2.05807 -0.00009 -0.00009 -0.00100 -0.00110 2.05697
R20 1.79286 -0.00101 -0.00073 -0.00253 -0.00326 1.78959
R21 1.79092 -0.00068 -0.00053 -0.00196 -0.00250 1.78842
A1 1.80919 0.00019 -0.00119 0.01578 0.01385 1.82305
A2 2.02332 0.00006 0.00029 -0.00169 -0.00076 2.02255
A3 1.91134 -0.00002 0.00087 -0.00154 -0.00082 1.91052
A4 1.91117 -0.00035 -0.00109 -0.00876 -0.00973 1.90144
A5 1.89548 0.00014 0.00074 0.00048 0.00148 1.89696
A6 1.90811 -0.00001 0.00033 -0.00341 -0.00326 1.90484
A7 1.81171 -0.00051 -0.00169 0.00068 -0.00280 1.80891
A8 1.91836 -0.00009 -0.00213 0.01457 0.01281 1.93117
A9 1.98091 0.00030 0.00295 -0.01379 -0.01026 1.97065
A10 1.92235 0.00036 0.00136 0.01079 0.01278 1.93512
A11 1.94560 0.00030 0.00160 -0.00215 -0.00023 1.94538
A12 1.88452 -0.00033 -0.00203 -0.00862 -0.01091 1.87362
A13 1.79637 0.00080 0.00063 0.01044 0.00948 1.80585
A14 2.00994 0.00001 0.00181 0.00694 0.00901 2.01895
A15 1.92969 -0.00002 0.00119 -0.00338 -0.00163 1.92806
A16 1.96493 -0.00013 -0.00014 0.00777 0.00801 1.97294
A17 1.93719 -0.00045 0.00024 -0.01938 -0.01868 1.91851
A18 1.82879 -0.00024 -0.00356 -0.00379 -0.00766 1.82113
A19 1.84998 -0.00030 -0.00013 -0.00750 -0.00855 1.84143
A20 1.98611 0.00050 0.00279 -0.00421 -0.00077 1.98534
A21 1.88040 0.00001 -0.00094 0.00646 0.00546 1.88586
A22 1.93198 -0.00016 -0.00000 0.00143 0.00165 1.93363
A23 1.90759 0.00033 0.00081 0.00376 0.00488 1.91246
A24 1.90559 -0.00035 -0.00250 0.00036 -0.00235 1.90324
A25 1.88137 -0.00025 -0.00155 -0.00029 -0.00249 1.87888
A26 1.92914 0.00003 0.00020 0.00226 0.00247 1.93161
A27 1.92762 0.00004 0.00015 -0.00097 -0.00082 1.92680
A28 1.92475 -0.00002 -0.00015 -0.00242 -0.00257 1.92218
A29 1.89401 -0.00006 -0.00027 -0.00062 -0.00089 1.89311
A30 1.89632 0.00002 0.00020 0.00096 0.00116 1.89749
A31 1.89108 -0.00002 -0.00013 0.00082 0.00068 1.89177
A32 1.90423 -0.00037 -0.00056 -0.00430 -0.00485 1.89939
A33 1.98267 0.00056 0.00083 0.00204 0.00286 1.98553
A34 1.88954 0.00038 0.00149 0.00509 0.00657 1.89611
A35 1.85527 -0.00013 -0.00075 -0.00298 -0.00373 1.85154
A36 1.88752 0.00000 -0.00027 0.00018 -0.00008 1.88744
A37 1.94215 -0.00048 -0.00086 -0.00041 -0.00129 1.94086
A38 1.91625 -0.00015 0.00020 0.00455 0.00474 1.92100
A39 1.91680 -0.00033 -0.00067 -0.00375 -0.00443 1.91237
D1 -0.51659 -0.00008 -0.00965 0.09115 0.08124 -0.43534
D2 1.53914 0.00002 -0.00996 0.11088 0.10073 1.63987
D3 -2.63176 -0.00027 -0.01212 0.10092 0.08889 -2.54287
D4 -2.61116 0.00020 -0.00762 0.09193 0.08407 -2.52709
D5 -0.55543 0.00029 -0.00794 0.11167 0.10356 -0.45188
D6 1.55685 0.00001 -0.01010 0.10170 0.09172 1.64857
D7 1.50359 0.00018 -0.00902 0.09908 0.08972 1.59331
D8 -2.72386 0.00028 -0.00933 0.11882 0.10921 -2.61466
D9 -0.61158 -0.00001 -0.01149 0.10886 0.09737 -0.51421
D10 0.72320 0.00010 0.00540 -0.03257 -0.02785 0.69536
D11 2.89251 0.00010 0.00447 -0.02989 -0.02581 2.86670
D12 -1.30818 -0.00004 0.00467 -0.03885 -0.03453 -1.34270
D13 -1.09763 -0.00002 -0.00192 0.00181 -0.00031 -1.09794
D14 3.08935 -0.00000 -0.00180 0.00175 -0.00026 3.08909
D15 0.99961 0.00001 -0.00163 0.00290 0.00106 1.00067
D16 -3.13602 -0.00005 0.00020 -0.01103 -0.01055 3.13662
D17 1.05096 -0.00003 0.00032 -0.01109 -0.01049 1.04047
D18 -1.03878 -0.00002 0.00049 -0.00994 -0.00918 -1.04795
D19 1.07247 -0.00001 -0.00024 -0.00437 -0.00468 1.06778
D20 -1.02374 0.00001 -0.00013 -0.00443 -0.00463 -1.02837
D21 -3.11348 0.00002 0.00004 -0.00328 -0.00331 -3.11679
D22 0.15397 0.00001 0.00968 -0.10879 -0.09911 0.05487
D23 -1.99094 -0.00039 0.00836 -0.12987 -0.12143 -2.11237
D24 2.22389 -0.00007 0.01087 -0.12718 -0.11641 2.10749
D25 -1.89899 0.00023 0.01244 -0.13117 -0.11864 -2.01763
D26 2.23928 -0.00017 0.01112 -0.15226 -0.14096 2.09832
D27 0.17093 0.00015 0.01363 -0.14957 -0.13594 0.03499
D28 2.29265 0.00022 0.01305 -0.12613 -0.11328 2.17938
D29 0.14775 -0.00019 0.01172 -0.14721 -0.13560 0.01215
D30 -1.92061 0.00013 0.01424 -0.14452 -0.13058 -2.05119
D31 0.26078 0.00002 -0.00677 0.09259 0.08585 0.34663
D32 2.38804 -0.00009 -0.00514 0.08656 0.08152 2.46956
D33 -1.77974 -0.00021 -0.00719 0.08890 0.08192 -1.69782
D34 2.43551 0.00049 -0.00421 0.11239 0.10809 2.54359
D35 -1.72043 0.00038 -0.00259 0.10637 0.10376 -1.61667
D36 0.39499 0.00026 -0.00464 0.10870 0.10416 0.49914
D37 -1.80389 -0.00020 -0.00863 0.09975 0.09124 -1.71265
D38 0.32337 -0.00031 -0.00700 0.09373 0.08691 0.41027
D39 2.43878 -0.00043 -0.00905 0.09606 0.08731 2.52609
D40 0.95320 0.00037 0.00399 0.00602 0.00941 0.96261
D41 -1.09897 -0.00059 0.00197 -0.01848 -0.01593 -1.11490
D42 3.07705 0.00018 0.00401 0.00322 0.00725 3.08430
D43 -0.62567 0.00008 0.00130 -0.03794 -0.03597 -0.66164
D44 -2.78719 -0.00024 -0.00203 -0.02878 -0.03050 -2.81769
D45 1.39650 0.00009 0.00054 -0.03253 -0.03177 1.36473
D46 -1.13560 0.00008 0.00234 -0.01709 -0.01449 -1.15009
D47 3.08134 0.00015 0.00314 -0.01169 -0.00828 3.07306
D48 0.91476 0.00010 0.00255 -0.01640 -0.01359 0.90117
D49 0.94560 -0.00008 0.00408 -0.02859 -0.02483 0.92077
D50 -1.12065 -0.00001 0.00488 -0.02318 -0.01862 -1.13927
D51 2.99595 -0.00007 0.00429 -0.02789 -0.02393 2.97202
D52 3.04628 -0.00000 0.00349 -0.02281 -0.01927 3.02701
D53 0.98003 0.00007 0.00429 -0.01741 -0.01306 0.96697
D54 -1.18655 0.00001 0.00370 -0.02211 -0.01837 -1.20492
D55 -1.07295 -0.00032 0.01071 -0.07045 -0.05974 -1.13268
D56 3.11601 -0.00010 0.01142 -0.06432 -0.05290 3.06311
D57 1.06485 0.00023 0.01263 -0.06255 -0.04992 1.01493
Item Value Threshold Converged?
Maximum Force 0.002092 0.000450 NO
RMS Force 0.000342 0.000300 NO
Maximum Displacement 0.278454 0.001800 NO
RMS Displacement 0.070762 0.001200 NO
Predicted change in Energy=-1.294207D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.285849 -5.083137 1.844154
2 6 0 7.236890 -4.613404 3.304049
3 6 0 7.046658 -5.920848 4.100838
4 6 0 7.088185 -7.009340 3.017485
5 8 0 7.720216 -6.419754 1.919590
6 6 0 8.219091 -4.313577 0.933011
7 1 0 8.165092 -4.124209 3.579847
8 1 0 6.432359 -3.911732 3.495003
9 6 0 7.816039 -8.269050 3.444975
10 1 0 7.906105 -3.277325 0.850661
11 1 0 8.224073 -4.750497 -0.058661
12 1 0 9.229842 -4.341704 1.324266
13 1 0 6.278883 -5.065798 1.422408
14 8 0 5.896547 -5.984078 4.897652
15 1 0 8.861772 -8.034810 3.593111
16 8 0 7.779320 -9.291339 2.492664
17 1 0 7.405288 -8.602306 4.396323
18 1 0 6.056301 -7.264876 2.753333
19 1 0 6.886855 -9.583699 2.375672
20 1 0 7.862641 -6.061949 4.796492
21 1 0 5.126997 -5.818567 4.371127
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.534385 0.000000
3 C 2.419007 1.542877 0.000000
4 C 2.264075 2.417590 1.536292 0.000000
5 O 1.407448 2.326634 2.336757 1.397300 0.000000
6 C 1.514379 2.583880 3.740729 3.590420 2.378696
7 H 2.169157 1.084866 2.179504 3.130489 2.867733
8 H 2.196801 1.084472 2.186537 3.202078 3.229655
9 C 3.604688 3.703919 2.556591 1.516374 2.399141
10 H 2.152371 2.872642 4.276742 4.392272 3.324458
11 H 2.147468 3.507298 4.478556 3.981869 2.636999
12 H 2.144554 2.822271 3.869023 3.817062 2.636602
13 H 1.091856 2.159401 2.914546 2.641325 2.039075
14 O 3.473573 2.492958 1.400595 2.450753 3.519153
15 H 3.775547 3.798659 2.832183 2.128038 2.590797
16 O 4.286379 4.778666 3.805684 2.441439 2.928807
17 H 4.348837 4.139174 2.721423 2.130561 3.316161
18 H 2.664279 2.954214 2.145458 1.095381 2.044009
19 H 4.549370 5.068357 4.051940 2.660786 3.303491
20 H 3.163394 2.171919 1.081513 2.159212 2.902563
21 H 3.403982 2.653813 1.941293 2.663934 3.618873
6 7 8 9 10
6 C 0.000000
7 H 2.654151 0.000000
8 H 3.149238 1.747773 0.000000
9 C 4.702998 4.161699 4.572012 0.000000
10 H 1.085615 2.869276 3.093048 5.626358 0.000000
11 H 1.083668 3.692487 4.067222 4.982186 1.760172
12 H 1.084200 2.503725 3.566916 4.681911 1.763373
13 H 2.137698 3.016441 2.377199 4.088331 2.484629
14 O 4.889087 3.215901 2.559128 3.319008 5.267160
15 H 4.619172 3.972195 4.786590 1.081836 5.573867
16 O 5.234886 5.294338 5.635526 1.397612 6.235432
17 H 5.572253 4.614899 4.874469 1.088503 6.417006
18 H 4.086735 3.872198 3.454717 2.140890 4.789834
19 H 5.624083 5.734977 5.799196 1.932639 6.567716
20 H 4.255625 2.307929 2.891887 2.588448 4.829659
21 H 4.862786 3.567492 2.471352 3.754140 5.155098
11 12 13 14 15
11 H 0.000000
12 H 1.758172 0.000000
13 H 2.465105 3.040082 0.000000
14 O 5.612855 5.155321 3.614795 0.000000
15 H 4.952657 4.349961 4.494252 3.834043 0.000000
16 O 5.227457 5.288483 4.609984 4.501864 1.990365
17 H 5.945900 5.560509 4.756033 3.063127 1.757427
18 H 4.350707 4.545166 2.580088 2.502812 3.027985
19 H 5.574403 5.837256 4.657228 4.505371 2.789537
20 H 5.042127 4.109116 3.858114 1.970234 2.517651
21 H 5.509598 5.319570 3.253990 0.947011 4.411982
16 17 18 19 20
16 O 0.000000
17 H 2.058782 0.000000
18 H 2.672694 2.511553 0.000000
19 H 0.946391 2.305414 2.491864 0.000000
20 H 3.967811 2.612034 2.980670 4.383520 0.000000
21 H 4.756425 3.597283 2.360650 4.610331 2.779194
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.504093 0.463248 -0.381817
2 6 0 -1.487677 -0.907926 0.306624
3 6 0 0.011499 -1.267796 0.365217
4 6 0 0.700533 -0.027161 -0.223214
5 8 0 -0.233592 1.006205 -0.113613
6 6 0 -2.564205 1.431836 0.099167
7 1 0 -1.908221 -0.840104 1.304360
8 1 0 -2.055024 -1.658146 -0.233160
9 6 0 1.995143 0.341317 0.475069
10 1 0 -3.557826 1.041953 -0.098998
11 1 0 -2.462311 2.384923 -0.406383
12 1 0 -2.461852 1.597704 1.165704
13 1 0 -1.605991 0.327625 -1.460415
14 8 0 0.376190 -2.455670 -0.281021
15 1 0 1.770610 0.646735 1.488318
16 8 0 2.666327 1.416548 -0.113753
17 1 0 2.629754 -0.541907 0.520046
18 1 0 0.908094 -0.223655 -1.280649
19 1 0 2.948566 1.175659 -0.984367
20 1 0 0.325892 -1.412792 1.389817
21 1 0 0.089702 -2.435770 -1.183440
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0308668 1.3226093 0.8655375
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6353658503 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.81D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999931 -0.002168 0.003106 -0.011135 Ang= -1.35 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749698342 A.U. after 11 cycles
NFock= 11 Conv=0.93D-08 -V/T= 2.0011
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 -0.000100581 0.001052787 -0.002609243
2 6 -0.000438156 -0.000858429 0.000430832
3 6 0.000892501 0.001955111 0.002816254
4 6 -0.001193979 -0.001844289 -0.002210649
5 8 -0.000344408 -0.000733775 0.001640785
6 6 -0.000081178 0.000399319 0.000117684
7 1 -0.000045889 -0.000661530 -0.000081662
8 1 -0.000159652 -0.000138199 0.000104678
9 6 0.001363364 0.000151480 -0.000399702
10 1 -0.000000196 0.000085435 0.000087392
11 1 0.000035161 -0.000107750 -0.000052221
12 1 0.000359912 0.000139202 -0.000075475
13 1 0.000360002 -0.000360530 0.000457595
14 8 0.000193761 -0.000341769 0.000869460
15 1 0.000040938 0.000269255 0.000334983
16 8 -0.000120579 0.000187438 0.000071634
17 1 -0.000271973 0.000174511 -0.000032566
18 1 0.000287414 0.000080566 -0.000210896
19 1 -0.000704976 -0.000471943 -0.000405281
20 1 0.000518519 0.000733752 0.000024817
21 1 -0.000590005 0.000289358 -0.000878419
-------------------------------------------------------------------
Cartesian Forces: Max 0.002816254 RMS 0.000819580
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002678224 RMS 0.000428802
Search for a local minimum.
Step number 38 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 37 38
DE= -4.17D-05 DEPred=-1.29D-04 R= 3.22D-01
Trust test= 3.22D-01 RLast= 5.63D-01 DXMaxT set to 1.50D-01
ITU= 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1
ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00002 0.00231 0.00315 0.00318 0.00410
Eigenvalues --- 0.00544 0.02390 0.02853 0.04198 0.04409
Eigenvalues --- 0.04655 0.05179 0.05562 0.05578 0.05654
Eigenvalues --- 0.05887 0.06032 0.06270 0.06753 0.07234
Eigenvalues --- 0.07981 0.08431 0.08531 0.11634 0.12552
Eigenvalues --- 0.13471 0.14171 0.14985 0.15891 0.16024
Eigenvalues --- 0.16203 0.16847 0.17057 0.18506 0.21561
Eigenvalues --- 0.23828 0.25834 0.27043 0.28679 0.29928
Eigenvalues --- 0.31125 0.33244 0.33392 0.33730 0.33753
Eigenvalues --- 0.33860 0.33919 0.33968 0.34190 0.34694
Eigenvalues --- 0.35035 0.35905 0.37628 0.42583 0.42844
Eigenvalues --- 0.48785 0.55744
Eigenvalue 1 is 1.95D-05 Eigenvector:
D27 D30 D26 D36 D35
1 -0.22850 -0.22279 -0.21896 0.21514 0.21329
D29 D39 D25 D34 D38
1 -0.21324 0.21010 -0.20922 0.20883 0.20826
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37
RFO step: Lambda=-1.70907617D-04.
DidBck=F Rises=F RFO-DIIS coefs: 1.10119 -0.10119
Iteration 1 RMS(Cart)= 0.06626127 RMS(Int)= 0.00181455
Iteration 2 RMS(Cart)= 0.00258445 RMS(Int)= 0.00039721
Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00039720
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039720
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.89957 0.00080 0.00047 0.00368 0.00445 2.90402
R2 2.65969 0.00056 0.00009 0.00474 0.00526 2.66495
R3 2.86176 0.00041 0.00020 0.00024 0.00043 2.86220
R4 2.06331 -0.00051 0.00014 -0.00360 -0.00346 2.05985
R5 2.91562 -0.00069 0.00018 0.00498 0.00489 2.92051
R6 2.05010 -0.00036 0.00001 -0.00170 -0.00170 2.04840
R7 2.04935 0.00005 0.00009 0.00055 0.00064 2.04999
R8 2.90317 0.00268 -0.00199 0.00229 -0.00012 2.90306
R9 2.64674 0.00032 -0.00072 -0.00105 -0.00177 2.64497
R10 2.04376 0.00031 -0.00000 0.00022 0.00022 2.04398
R11 2.64051 -0.00049 0.00013 -0.00376 -0.00364 2.63688
R12 2.86553 -0.00023 0.00010 -0.00277 -0.00266 2.86287
R13 2.06997 -0.00024 0.00013 0.00214 0.00228 2.07225
R14 2.05152 0.00007 -0.00001 0.00028 0.00026 2.05178
R15 2.04784 0.00009 -0.00002 0.00022 0.00020 2.04804
R16 2.04884 0.00030 -0.00007 0.00059 0.00052 2.04936
R17 2.04437 0.00014 -0.00014 -0.00080 -0.00094 2.04344
R18 2.64110 0.00046 0.00011 0.00174 0.00185 2.64296
R19 2.05697 0.00002 -0.00011 -0.00004 -0.00015 2.05682
R20 1.78959 0.00102 -0.00033 0.00002 -0.00031 1.78929
R21 1.78842 0.00086 -0.00025 0.00089 0.00064 1.78906
A1 1.82305 -0.00071 0.00140 -0.00390 -0.00304 1.82000
A2 2.02255 -0.00008 -0.00008 -0.00331 -0.00294 2.01961
A3 1.91052 0.00005 -0.00008 -0.00055 -0.00076 1.90976
A4 1.90144 0.00082 -0.00098 0.00875 0.00795 1.90939
A5 1.89696 -0.00020 0.00015 -0.00377 -0.00352 1.89344
A6 1.90484 0.00009 -0.00033 0.00247 0.00202 1.90687
A7 1.80891 0.00110 -0.00028 0.00519 0.00326 1.81217
A8 1.93117 -0.00036 0.00130 -0.00093 0.00085 1.93202
A9 1.97065 -0.00023 -0.00104 -0.00262 -0.00320 1.96744
A10 1.93512 -0.00056 0.00129 -0.00507 -0.00328 1.93185
A11 1.94538 -0.00037 -0.00002 0.00657 0.00703 1.95241
A12 1.87362 0.00039 -0.00110 -0.00307 -0.00446 1.86916
A13 1.80585 -0.00077 0.00096 -0.00767 -0.00865 1.79720
A14 2.01895 0.00022 0.00091 0.01072 0.01233 2.03129
A15 1.92806 -0.00013 -0.00016 -0.00513 -0.00488 1.92318
A16 1.97294 0.00005 0.00081 -0.00550 -0.00390 1.96904
A17 1.91851 0.00058 -0.00189 0.00298 0.00154 1.92006
A18 1.82113 0.00009 -0.00078 0.00439 0.00320 1.82433
A19 1.84143 -0.00017 -0.00087 -0.01328 -0.01551 1.82592
A20 1.98534 0.00032 -0.00008 0.00912 0.00981 1.99514
A21 1.88586 0.00012 0.00055 -0.00124 -0.00067 1.88519
A22 1.93363 -0.00028 0.00017 0.00612 0.00691 1.94054
A23 1.91246 0.00012 0.00049 0.00126 0.00194 1.91440
A24 1.90324 -0.00009 -0.00024 -0.00241 -0.00294 1.90031
A25 1.87888 0.00064 -0.00025 -0.00623 -0.00777 1.87111
A26 1.93161 -0.00010 0.00025 -0.00127 -0.00102 1.93058
A27 1.92680 -0.00009 -0.00008 0.00111 0.00102 1.92782
A28 1.92218 0.00037 -0.00026 0.00177 0.00151 1.92370
A29 1.89311 0.00009 -0.00009 0.00010 0.00001 1.89312
A30 1.89749 -0.00014 0.00012 -0.00120 -0.00108 1.89641
A31 1.89177 -0.00013 0.00007 -0.00056 -0.00049 1.89128
A32 1.89939 0.00007 -0.00049 0.00402 0.00353 1.90292
A33 1.98553 -0.00052 0.00029 -0.00292 -0.00264 1.98289
A34 1.89611 -0.00025 0.00067 -0.00367 -0.00301 1.89310
A35 1.85154 0.00050 -0.00038 0.00308 0.00270 1.85425
A36 1.88744 0.00002 -0.00001 0.00098 0.00097 1.88841
A37 1.94086 0.00022 -0.00013 -0.00097 -0.00112 1.93974
A38 1.92100 -0.00072 0.00048 -0.00302 -0.00254 1.91846
A39 1.91237 0.00067 -0.00045 0.00318 0.00273 1.91510
D1 -0.43534 0.00047 0.00822 0.04838 0.05665 -0.37870
D2 1.63987 0.00026 0.01019 0.04492 0.05506 1.69493
D3 -2.54287 0.00034 0.00900 0.03853 0.04777 -2.49510
D4 -2.52709 -0.00000 0.00851 0.04210 0.05055 -2.47655
D5 -0.45188 -0.00021 0.01048 0.03863 0.04895 -0.40292
D6 1.64857 -0.00013 0.00928 0.03225 0.04167 1.69024
D7 1.59331 -0.00010 0.00908 0.04173 0.05066 1.64397
D8 -2.61466 -0.00031 0.01105 0.03827 0.04907 -2.56558
D9 -0.51421 -0.00023 0.00985 0.03188 0.04179 -0.47243
D10 0.69536 -0.00020 -0.00282 0.01090 0.00754 0.70290
D11 2.86670 -0.00027 -0.00261 0.00944 0.00658 2.87328
D12 -1.34270 0.00020 -0.00349 0.01526 0.01155 -1.33115
D13 -1.09794 -0.00015 -0.00003 0.00361 0.00346 -1.09449
D14 3.08909 -0.00014 -0.00003 0.00359 0.00344 3.09253
D15 1.00067 -0.00015 0.00011 0.00245 0.00243 1.00310
D16 3.13662 0.00022 -0.00107 0.00439 0.00349 3.14011
D17 1.04047 0.00023 -0.00106 0.00436 0.00347 1.04394
D18 -1.04795 0.00022 -0.00093 0.00323 0.00247 -1.04549
D19 1.06778 -0.00008 -0.00047 0.00242 0.00190 1.06968
D20 -1.02837 -0.00006 -0.00047 0.00239 0.00188 -1.02649
D21 -3.11679 -0.00008 -0.00034 0.00126 0.00088 -3.11591
D22 0.05487 -0.00026 -0.01003 -0.08147 -0.09141 -0.03655
D23 -2.11237 0.00010 -0.01229 -0.07539 -0.08755 -2.19992
D24 2.10749 -0.00007 -0.01178 -0.08458 -0.09652 2.01097
D25 -2.01763 -0.00019 -0.01201 -0.08087 -0.09266 -2.11029
D26 2.09832 0.00018 -0.01426 -0.07479 -0.08880 2.00952
D27 0.03499 0.00000 -0.01376 -0.08398 -0.09777 -0.06278
D28 2.17938 -0.00006 -0.01146 -0.07796 -0.08948 2.08989
D29 0.01215 0.00031 -0.01372 -0.07187 -0.08562 -0.07348
D30 -2.05119 0.00013 -0.01321 -0.08106 -0.09459 -2.14577
D31 0.34663 0.00019 0.00869 0.09141 0.09974 0.44638
D32 2.46956 -0.00010 0.00825 0.09533 0.10344 2.57300
D33 -1.69782 0.00008 0.00829 0.09730 0.10561 -1.59220
D34 2.54359 -0.00004 0.01094 0.09605 0.10669 2.65029
D35 -1.61667 -0.00033 0.01050 0.09997 0.11040 -1.50627
D36 0.49914 -0.00015 0.01054 0.10194 0.11256 0.61171
D37 -1.71265 0.00049 0.00923 0.10010 0.10930 -1.60335
D38 0.41027 0.00020 0.00879 0.10402 0.11300 0.52328
D39 2.52609 0.00038 0.00883 0.10599 0.11517 2.64126
D40 0.96261 -0.00032 0.00095 -0.01937 -0.01915 0.94346
D41 -1.11490 0.00050 -0.00161 -0.01283 -0.01373 -1.12863
D42 3.08430 -0.00029 0.00073 -0.01628 -0.01553 3.06877
D43 -0.66164 -0.00020 -0.00364 -0.06693 -0.07002 -0.73166
D44 -2.81769 -0.00031 -0.00309 -0.07312 -0.07603 -2.89373
D45 1.36473 -0.00010 -0.00322 -0.07483 -0.07806 1.28667
D46 -1.15009 0.00031 -0.00147 -0.01466 -0.01576 -1.16585
D47 3.07306 -0.00005 -0.00084 -0.01946 -0.01993 3.05313
D48 0.90117 0.00023 -0.00138 -0.01331 -0.01433 0.88684
D49 0.92077 0.00009 -0.00251 -0.02123 -0.02415 0.89662
D50 -1.13927 -0.00026 -0.00188 -0.02603 -0.02831 -1.16758
D51 2.97202 0.00002 -0.00242 -0.01988 -0.02271 2.94931
D52 3.02701 0.00001 -0.00195 -0.01740 -0.01931 3.00771
D53 0.96697 -0.00034 -0.00132 -0.02219 -0.02347 0.94350
D54 -1.20492 -0.00007 -0.00186 -0.01604 -0.01787 -1.22279
D55 -1.13268 0.00026 -0.00605 0.01560 0.00956 -1.12313
D56 3.06311 0.00014 -0.00535 0.01026 0.00491 3.06802
D57 1.01493 -0.00029 -0.00505 0.00780 0.00275 1.01768
Item Value Threshold Converged?
Maximum Force 0.002678 0.000450 NO
RMS Force 0.000429 0.000300 NO
Maximum Displacement 0.215931 0.001800 NO
RMS Displacement 0.066441 0.001200 NO
Predicted change in Energy=-1.125805D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.304759 -5.093537 1.825198
2 6 0 7.181154 -4.604991 3.276963
3 6 0 7.086718 -5.910169 4.099191
4 6 0 7.112596 -7.001387 3.018182
5 8 0 7.781131 -6.415678 1.942507
6 6 0 8.242504 -4.297462 0.941491
7 1 0 8.056208 -4.033616 3.564708
8 1 0 6.318093 -3.966367 3.432197
9 6 0 7.787262 -8.288277 3.446964
10 1 0 7.892859 -3.274930 0.836421
11 1 0 8.302845 -4.742709 -0.044755
12 1 0 9.238380 -4.281208 1.370499
13 1 0 6.316181 -5.121743 1.366864
14 8 0 5.989122 -6.024909 4.960095
15 1 0 8.841417 -8.100414 3.597836
16 8 0 7.704254 -9.308718 2.494141
17 1 0 7.358610 -8.602367 4.396844
18 1 0 6.076688 -7.221541 2.733706
19 1 0 6.799361 -9.558559 2.371479
20 1 0 7.949148 -6.008013 4.744610
21 1 0 5.185708 -5.885405 4.478859
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.536743 0.000000
3 C 2.426000 1.545466 0.000000
4 C 2.258324 2.411302 1.536231 0.000000
5 O 1.410230 2.327946 2.321429 1.395374 0.000000
6 C 1.514608 2.583693 3.729307 3.591733 2.387831
7 H 2.171176 1.083968 2.178769 3.161765 2.895069
8 H 2.196923 1.084810 2.194090 3.164489 3.218506
9 C 3.615149 3.736691 2.563506 1.514964 2.402094
10 H 2.151947 2.869118 4.270834 4.388095 3.331698
11 H 2.148483 3.508699 4.473725 3.987467 2.649570
12 H 2.146047 2.823406 3.837828 3.825335 2.647023
13 H 1.090024 2.159558 2.946346 2.625679 2.037576
14 O 3.525045 2.504005 1.399657 2.446780 3.531266
15 H 3.813774 3.882964 2.850877 2.129009 2.588948
16 O 4.286588 4.797030 3.808894 2.438946 2.946166
17 H 4.350649 4.155073 2.722214 2.127056 3.314197
18 H 2.619531 2.891592 2.145788 1.096586 2.044636
19 H 4.526618 5.050099 4.047013 2.656214 3.320481
20 H 3.126415 2.170777 1.081630 2.160362 2.836582
21 H 3.487025 2.658160 1.938711 2.663060 3.667491
6 7 8 9 10
6 C 0.000000
7 H 2.643027 0.000000
8 H 3.164901 1.744456 0.000000
9 C 4.734052 4.264779 4.564820 0.000000
10 H 1.085754 2.836519 3.113845 5.653294 0.000000
11 H 1.083775 3.686715 4.078130 5.002896 1.760379
12 H 1.084473 2.504673 3.588565 4.740680 1.763026
13 H 2.138014 3.007031 2.366537 4.064214 2.485559
14 O 4.920466 3.191426 2.584626 3.262777 5.309548
15 H 4.677319 4.142040 4.846127 1.081340 5.640078
16 O 5.273816 5.394135 5.598403 1.398593 6.260209
17 H 5.590433 4.696017 4.848269 1.088424 6.429900
18 H 4.056233 3.843427 3.338012 2.138394 4.740665
19 H 5.639741 5.790377 5.712211 1.935519 6.560194
20 H 4.180401 2.302580 2.924224 2.628630 4.769366
21 H 4.937462 3.536179 2.461809 3.688724 5.235513
11 12 13 14 15
11 H 0.000000
12 H 1.758167 0.000000
13 H 2.466408 3.040684 0.000000
14 O 5.660908 5.146200 3.719407 0.000000
15 H 4.983243 4.439025 4.497392 3.781410 0.000000
16 O 5.258587 5.375126 4.552831 4.450395 1.992807
17 H 5.959558 5.600421 4.730981 2.972547 1.757579
18 H 4.338228 4.527713 2.516895 2.529112 3.027022
19 H 5.593841 5.899255 4.574719 4.454673 2.792872
20 H 4.966297 4.003573 3.855026 1.971908 2.547425
21 H 5.611183 5.353456 3.397890 0.946849 4.364249
16 17 18 19 20
16 O 0.000000
17 H 2.058805 0.000000
18 H 2.657569 2.513172 0.000000
19 H 0.946731 2.308499 2.472877 0.000000
20 H 4.002404 2.683346 3.003746 4.422685 0.000000
21 H 4.690550 3.479959 2.371637 4.531776 2.778894
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.513711 0.463872 -0.390339
2 6 0 -1.488044 -0.953573 0.202761
3 6 0 0.018232 -1.258740 0.365462
4 6 0 0.688729 0.000442 -0.204539
5 8 0 -0.261031 1.009618 -0.041476
6 6 0 -2.616203 1.369271 0.118388
7 1 0 -1.989246 -0.975930 1.163638
8 1 0 -1.981684 -1.682237 -0.431417
9 6 0 1.997634 0.367225 0.464305
10 1 0 -3.590971 0.967674 -0.141246
11 1 0 -2.525299 2.357860 -0.316348
12 1 0 -2.555953 1.463560 1.197072
13 1 0 -1.572833 0.401080 -1.476946
14 8 0 0.481933 -2.437449 -0.230077
15 1 0 1.800861 0.663589 1.485454
16 8 0 2.650815 1.447574 -0.137576
17 1 0 2.634328 -0.515346 0.483192
18 1 0 0.870752 -0.166411 -1.272962
19 1 0 2.905420 1.215985 -1.019529
20 1 0 0.265970 -1.368203 1.412633
21 1 0 0.245090 -2.450547 -1.146732
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0527798 1.3116613 0.8606662
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3786880210 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.76D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999929 -0.003717 0.002405 -0.011043 Ang= -1.36 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749689823 A.U. after 11 cycles
NFock= 11 Conv=0.84D-08 -V/T= 2.0012
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 0.000621678 -0.000360197 -0.000269626
2 6 0.000126980 -0.000357025 0.001732662
3 6 -0.000606669 0.000046507 0.000444360
4 6 -0.000059108 0.000194416 -0.000405815
5 8 -0.000879485 0.000036771 -0.001703261
6 6 0.000346596 -0.000452471 0.000161586
7 1 0.000249596 -0.000014294 0.000174705
8 1 -0.000660120 -0.000755610 0.000278019
9 6 0.000397503 -0.000215371 0.000038063
10 1 -0.000101963 -0.000106308 0.000136438
11 1 -0.000017693 -0.000105623 -0.000018835
12 1 0.000170309 0.000102584 -0.000039139
13 1 -0.000173713 -0.000233747 -0.000183537
14 8 0.000145158 0.001208235 0.000966523
15 1 0.000307334 0.000192136 0.000103724
16 8 0.000350707 0.000205388 -0.000121637
17 1 0.000021939 0.000177210 -0.000041406
18 1 0.000462442 0.000211890 -0.000090747
19 1 -0.000336354 -0.000124407 0.000019077
20 1 0.000576244 0.000033340 -0.000506979
21 1 -0.000941380 0.000316576 -0.000674179
-------------------------------------------------------------------
Cartesian Forces: Max 0.001732662 RMS 0.000493250
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001891640 RMS 0.000412193
Search for a local minimum.
Step number 39 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 38 39
DE= 8.52D-06 DEPred=-1.13D-04 R=-7.57D-02
Trust test=-7.57D-02 RLast= 4.76D-01 DXMaxT set to 7.50D-02
ITU= -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1
ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00008 0.00227 0.00316 0.00329 0.00435
Eigenvalues --- 0.00804 0.02314 0.03030 0.04184 0.04411
Eigenvalues --- 0.04972 0.05154 0.05523 0.05564 0.05616
Eigenvalues --- 0.05750 0.05996 0.06121 0.06327 0.07083
Eigenvalues --- 0.07780 0.08183 0.08432 0.11444 0.12660
Eigenvalues --- 0.13383 0.14178 0.15136 0.15698 0.15957
Eigenvalues --- 0.16098 0.16449 0.17051 0.18197 0.19798
Eigenvalues --- 0.23014 0.25729 0.27064 0.28746 0.30065
Eigenvalues --- 0.31165 0.32058 0.33348 0.33402 0.33738
Eigenvalues --- 0.33832 0.33909 0.33946 0.34001 0.34415
Eigenvalues --- 0.34735 0.35458 0.37495 0.42473 0.42704
Eigenvalues --- 0.48804 0.52984
Eigenvalue 1 is 8.16D-05 Eigenvector:
D27 D30 D26 D29 D25
1 -0.24108 -0.23905 -0.23627 -0.23424 -0.21440
D28 D24 D23 D36 D35
1 -0.21237 -0.20543 -0.20063 0.18925 0.18830
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37
RFO step: Lambda=-2.23314954D-04.
EnCoef did 2 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.41531 0.30697 0.27772
Iteration 1 RMS(Cart)= 0.06751647 RMS(Int)= 0.00191634
Iteration 2 RMS(Cart)= 0.00269540 RMS(Int)= 0.00014649
Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00014648
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014648
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90402 0.00128 -0.00391 0.00211 -0.00179 2.90223
R2 2.66495 -0.00083 -0.00331 0.00050 -0.00296 2.66199
R3 2.86220 -0.00019 -0.00080 0.00129 0.00049 2.86269
R4 2.05985 0.00024 0.00164 -0.00012 0.00153 2.06137
R5 2.92051 -0.00189 -0.00335 -0.00494 -0.00814 2.91237
R6 2.04840 0.00024 0.00097 0.00004 0.00102 2.04942
R7 2.04999 0.00012 -0.00061 0.00011 -0.00050 2.04950
R8 2.90306 0.00090 0.00552 0.00675 0.01233 2.91539
R9 2.64497 0.00068 0.00302 -0.00095 0.00206 2.64703
R10 2.04398 0.00015 -0.00013 0.00042 0.00030 2.04428
R11 2.63688 0.00007 0.00177 0.00005 0.00172 2.63860
R12 2.86287 0.00013 0.00128 0.00079 0.00207 2.86493
R13 2.07225 -0.00046 -0.00169 -0.00177 -0.00346 2.06879
R14 2.05178 -0.00008 -0.00011 0.00010 -0.00002 2.05176
R15 2.04804 0.00006 -0.00007 0.00032 0.00025 2.04829
R16 2.04936 0.00014 -0.00011 0.00061 0.00050 2.04986
R17 2.04344 0.00035 0.00093 0.00019 0.00112 2.04456
R18 2.64296 0.00001 -0.00139 0.00068 -0.00070 2.64225
R19 2.05682 -0.00010 0.00039 0.00002 0.00041 2.05724
R20 1.78929 0.00119 0.00109 0.00107 0.00215 1.79144
R21 1.78906 0.00035 0.00032 0.00078 0.00110 1.79016
A1 1.82000 0.00030 -0.00207 -0.00306 -0.00483 1.81518
A2 2.01961 0.00016 0.00193 -0.00108 0.00068 2.02029
A3 1.90976 -0.00012 0.00067 0.00121 0.00188 1.91163
A4 1.90939 -0.00049 -0.00194 0.00062 -0.00146 1.90793
A5 1.89344 -0.00006 0.00165 -0.00072 0.00087 1.89432
A6 1.90687 0.00018 -0.00028 0.00275 0.00254 1.90941
A7 1.81217 0.00019 -0.00113 0.00549 0.00514 1.81731
A8 1.93202 -0.00016 -0.00405 -0.00489 -0.00910 1.92292
A9 1.96744 0.00028 0.00472 0.00286 0.00733 1.97477
A10 1.93185 -0.00001 -0.00163 -0.00334 -0.00518 1.92667
A11 1.95241 -0.00061 -0.00405 -0.00218 -0.00649 1.94592
A12 1.86916 0.00030 0.00563 0.00179 0.00755 1.87671
A13 1.79720 -0.00030 0.00242 -0.00082 0.00231 1.79951
A14 2.03129 -0.00100 -0.00971 -0.00213 -0.01210 2.01919
A15 1.92318 0.00002 0.00330 -0.00301 0.00015 1.92333
A16 1.96904 0.00120 0.00006 0.00241 0.00227 1.97131
A17 1.92006 -0.00027 0.00428 0.00153 0.00561 1.92567
A18 1.82433 0.00034 0.00025 0.00203 0.00239 1.82672
A19 1.82592 0.00062 0.01144 0.00202 0.01379 1.83972
A20 1.99514 -0.00041 -0.00552 -0.00078 -0.00651 1.98864
A21 1.88519 -0.00012 -0.00112 0.00154 0.00044 1.88563
A22 1.94054 -0.00032 -0.00450 -0.00427 -0.00893 1.93161
A23 1.91440 -0.00034 -0.00249 0.00000 -0.00254 1.91186
A24 1.90031 0.00055 0.00237 0.00160 0.00405 1.90436
A25 1.87111 -0.00070 0.00524 0.00578 0.01141 1.88251
A26 1.93058 -0.00029 -0.00009 -0.00113 -0.00122 1.92937
A27 1.92782 -0.00010 -0.00037 -0.00041 -0.00078 1.92704
A28 1.92370 0.00027 -0.00017 0.00197 0.00180 1.92549
A29 1.89312 0.00016 0.00024 0.00040 0.00064 1.89376
A30 1.89641 0.00000 0.00031 -0.00042 -0.00012 1.89629
A31 1.89128 -0.00004 0.00010 -0.00041 -0.00031 1.89096
A32 1.90292 -0.00012 -0.00072 -0.00148 -0.00220 1.90072
A33 1.98289 -0.00007 0.00075 0.00001 0.00076 1.98365
A34 1.89310 -0.00008 -0.00006 -0.00052 -0.00059 1.89251
A35 1.85425 0.00011 -0.00055 0.00275 0.00220 1.85645
A36 1.88841 0.00002 -0.00055 -0.00006 -0.00061 1.88780
A37 1.93974 0.00015 0.00101 -0.00067 0.00035 1.94009
A38 1.91846 -0.00020 0.00017 -0.00442 -0.00425 1.91421
A39 1.91510 -0.00004 -0.00037 0.00114 0.00077 1.91588
D1 -0.37870 -0.00022 -0.05568 -0.00225 -0.05796 -0.43666
D2 1.69493 -0.00021 -0.06017 -0.00546 -0.06559 1.62934
D3 -2.49510 0.00024 -0.05262 -0.00466 -0.05739 -2.55249
D4 -2.47655 0.00008 -0.05290 -0.00025 -0.05314 -2.52969
D5 -0.40292 0.00009 -0.05738 -0.00346 -0.06076 -0.46369
D6 1.69024 0.00055 -0.04984 -0.00266 -0.05257 1.63767
D7 1.64397 -0.00019 -0.05454 -0.00410 -0.05859 1.58538
D8 -2.56558 -0.00017 -0.05902 -0.00731 -0.06622 -2.63181
D9 -0.47243 0.00028 -0.05147 -0.00652 -0.05803 -0.53045
D10 0.70290 -0.00029 0.00332 -0.00687 -0.00344 0.69946
D11 2.87328 -0.00019 0.00332 -0.00966 -0.00630 2.86698
D12 -1.33115 -0.00028 0.00284 -0.00641 -0.00356 -1.33472
D13 -1.09449 -0.00001 -0.00193 -0.00404 -0.00588 -1.10037
D14 3.09253 0.00004 -0.00194 -0.00353 -0.00538 3.08715
D15 1.00310 -0.00002 -0.00172 -0.00402 -0.00565 0.99746
D16 3.14011 -0.00015 0.00089 0.00014 0.00093 3.14104
D17 1.04394 -0.00010 0.00089 0.00065 0.00143 1.04537
D18 -1.04549 -0.00016 0.00111 0.00016 0.00116 -1.04432
D19 1.06968 0.00009 0.00019 -0.00098 -0.00078 1.06891
D20 -1.02649 0.00015 0.00019 -0.00048 -0.00028 -1.02676
D21 -3.11591 0.00009 0.00041 -0.00096 -0.00054 -3.11645
D22 -0.03655 0.00014 0.08097 0.01043 0.09147 0.05493
D23 -2.19992 -0.00054 0.08491 0.00928 0.09422 -2.10570
D24 2.01097 -0.00032 0.08876 0.01041 0.09927 2.11024
D25 -2.11029 0.00023 0.08713 0.01471 0.10179 -2.00850
D26 2.00952 -0.00046 0.09107 0.01356 0.10454 2.11406
D27 -0.06278 -0.00023 0.09492 0.01468 0.10959 0.04681
D28 2.08989 0.00027 0.08378 0.01613 0.09999 2.18988
D29 -0.07348 -0.00042 0.08772 0.01498 0.10273 0.02926
D30 -2.14577 -0.00019 0.09157 0.01611 0.10779 -2.03799
D31 0.44638 -0.00008 -0.08216 -0.01507 -0.09709 0.34928
D32 2.57300 -0.00029 -0.08312 -0.01944 -0.10252 2.47048
D33 -1.59220 0.00006 -0.08450 -0.01678 -0.10129 -1.69350
D34 2.65029 -0.00081 -0.09240 -0.01684 -0.10912 2.54117
D35 -1.50627 -0.00102 -0.09336 -0.02121 -0.11455 -1.62082
D36 0.61171 -0.00067 -0.09474 -0.01855 -0.11332 0.49839
D37 -1.60335 0.00018 -0.08925 -0.01184 -0.10105 -1.70439
D38 0.52328 -0.00003 -0.09021 -0.01621 -0.10648 0.41680
D39 2.64126 0.00032 -0.09159 -0.01355 -0.10524 2.53601
D40 0.94346 -0.00003 0.00858 -0.01034 -0.00151 0.94195
D41 -1.12863 0.00018 0.01245 -0.00955 0.00265 -1.12598
D42 3.06877 -0.00036 0.00707 -0.01397 -0.00690 3.06186
D43 -0.73166 0.00021 0.05093 0.01266 0.06336 -0.66830
D44 -2.89373 0.00049 0.05293 0.01476 0.06762 -2.82611
D45 1.28667 0.00024 0.05446 0.01550 0.06993 1.35660
D46 -1.16585 -0.00006 0.01324 0.01317 0.02632 -1.13953
D47 3.05313 -0.00007 0.01395 0.01071 0.02458 3.07771
D48 0.88684 -0.00015 0.01215 0.01197 0.02404 0.91088
D49 0.89662 0.00023 0.02102 0.01217 0.03329 0.92991
D50 -1.16758 0.00022 0.02172 0.00972 0.03155 -1.13604
D51 2.94931 0.00014 0.01993 0.01098 0.03101 2.98032
D52 3.00771 -0.00004 0.01664 0.01053 0.02716 3.03486
D53 0.94350 -0.00005 0.01735 0.00808 0.02541 0.96892
D54 -1.22279 -0.00013 0.01555 0.00934 0.02487 -1.19791
D55 -1.12313 -0.00006 0.01100 0.00787 0.01887 -1.10426
D56 3.06802 0.00006 0.01182 0.00785 0.01967 3.08769
D57 1.01768 -0.00011 0.01226 0.00667 0.01893 1.03660
Item Value Threshold Converged?
Maximum Force 0.001892 0.000450 NO
RMS Force 0.000412 0.000300 NO
Maximum Displacement 0.224445 0.001800 NO
RMS Displacement 0.067358 0.001200 NO
Predicted change in Energy=-1.298072D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.285061 -5.087997 1.841057
2 6 0 7.235829 -4.618507 3.302503
3 6 0 7.047296 -5.918252 4.108910
4 6 0 7.089788 -7.013052 3.022765
5 8 0 7.723438 -6.423961 1.926832
6 6 0 8.215895 -4.312584 0.931602
7 1 0 8.169906 -4.138288 3.572768
8 1 0 6.436864 -3.911174 3.496353
9 6 0 7.817276 -8.273419 3.447812
10 1 0 7.895456 -3.278358 0.850752
11 1 0 8.224750 -4.748560 -0.060720
12 1 0 9.227597 -4.332730 1.322384
13 1 0 6.278271 -5.079659 1.421271
14 8 0 5.893744 -5.979421 4.901169
15 1 0 8.861620 -8.038965 3.605788
16 8 0 7.782529 -9.291339 2.489871
17 1 0 7.398124 -8.610174 4.394412
18 1 0 6.058625 -7.266824 2.756701
19 1 0 6.887638 -9.568275 2.348877
20 1 0 7.864954 -6.047698 4.805286
21 1 0 5.130340 -5.802761 4.367607
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.535796 0.000000
3 C 2.426729 1.541160 0.000000
4 C 2.267245 2.415248 1.542758 0.000000
5 O 1.408663 2.321615 2.339738 1.396285 0.000000
6 C 1.514868 2.583658 3.746876 3.596332 2.385563
7 H 2.164190 1.084506 2.171630 3.119844 2.851796
8 H 2.200990 1.084547 2.185456 3.205034 3.229980
9 C 3.607190 3.703724 2.564513 1.516057 2.396389
10 H 2.151297 2.870921 4.278319 4.394847 3.329018
11 H 2.148252 3.508012 4.487805 3.990482 2.647385
12 H 2.147765 2.823062 3.877154 3.826963 2.645959
13 H 1.090833 2.160697 2.918568 2.638437 2.037461
14 O 3.477742 2.491789 1.400749 2.455059 3.520239
15 H 3.782595 3.799304 2.835899 2.128803 2.592795
16 O 4.282116 4.774370 3.813079 2.440176 2.922732
17 H 4.351797 4.141499 2.729658 2.127742 3.312749
18 H 2.662675 2.949117 2.150485 1.094755 2.042230
19 H 4.526446 5.052805 4.055351 2.650312 3.280760
20 H 3.169220 2.167197 1.081786 2.170293 2.906390
21 H 3.396640 2.640073 1.937777 2.666991 3.614890
6 7 8 9 10
6 C 0.000000
7 H 2.647310 0.000000
8 H 3.147067 1.749530 0.000000
9 C 4.709397 4.152019 4.575705 0.000000
10 H 1.085744 2.867782 3.086609 5.630405 0.000000
11 H 1.083908 3.684790 4.068233 4.990036 1.760883
12 H 1.084739 2.494142 3.562589 4.694195 1.763161
13 H 2.140692 3.015526 2.386729 4.083565 2.487059
14 O 4.891645 3.214861 2.558541 3.327860 5.263884
15 H 4.631862 3.961671 4.788536 1.081933 5.584539
16 O 5.234884 5.279835 5.636488 1.398220 6.233411
17 H 5.579344 4.611780 4.879665 1.088644 6.421303
18 H 4.088072 3.861504 3.456955 2.140963 4.786904
19 H 5.603143 5.711994 5.789878 1.936114 6.543938
20 H 4.259015 2.293020 2.884004 2.607459 4.827889
21 H 4.852567 3.555446 2.458493 3.764279 5.136803
11 12 13 14 15
11 H 0.000000
12 H 1.758294 0.000000
13 H 2.468745 3.044044 0.000000
14 O 5.618625 5.160801 3.614848 0.000000
15 H 4.967459 4.368529 4.494807 3.837711 0.000000
16 O 5.228567 5.295191 4.598146 4.511172 1.994529
17 H 5.953451 5.575020 4.749545 3.072593 1.757848
18 H 4.355641 4.550666 2.572024 2.506659 3.028850
19 H 5.551907 5.825806 4.623792 4.514631 2.795571
20 H 5.049280 4.114427 3.860857 1.974722 2.529285
21 H 5.504252 5.312427 3.243689 0.947988 4.416268
16 17 18 19 20
16 O 0.000000
17 H 2.058890 0.000000
18 H 2.672397 2.506181 0.000000
19 H 0.947313 2.315765 2.479971 0.000000
20 H 3.986120 2.636861 2.990953 4.402676 0.000000
21 H 4.767617 3.609034 2.366477 4.619790 2.780228
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.501481 0.470186 -0.383456
2 6 0 -1.485666 -0.902844 0.304445
3 6 0 0.008679 -1.274400 0.368109
4 6 0 0.704012 -0.029717 -0.221279
5 8 0 -0.227471 1.004236 -0.107735
6 6 0 -2.564600 1.435706 0.098593
7 1 0 -1.898608 -0.825074 1.304237
8 1 0 -2.059364 -1.653277 -0.228438
9 6 0 1.999728 0.338407 0.474447
10 1 0 -3.556259 1.043240 -0.104935
11 1 0 -2.463083 2.391102 -0.403174
12 1 0 -2.468703 1.599138 1.166654
13 1 0 -1.595508 0.336614 -1.461989
14 8 0 0.367751 -2.460824 -0.284244
15 1 0 1.779602 0.634560 1.491509
16 8 0 2.665906 1.417372 -0.114672
17 1 0 2.635294 -0.544805 0.508188
18 1 0 0.907926 -0.224359 -1.279117
19 1 0 2.924870 1.190833 -0.997294
20 1 0 0.312975 -1.423850 1.395402
21 1 0 0.067334 -2.434421 -1.182984
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0246921 1.3229757 0.8647311
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.4161376697 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.81D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999921 0.003272 -0.002640 0.011871 Ang= 1.44 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749742119 A.U. after 11 cycles
NFock= 11 Conv=0.93D-08 -V/T= 2.0012
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 -0.000114369 -0.000813786 0.000885233
2 6 0.000332989 0.000867900 0.000129521
3 6 0.000331077 -0.000574757 -0.000615984
4 6 0.000104122 0.000544023 0.000251858
5 8 0.000551332 0.000050118 -0.000581075
6 6 -0.000142347 -0.000234442 0.000016658
7 1 -0.000199152 0.000315588 0.000041321
8 1 -0.000013696 0.000061398 -0.000088962
9 6 -0.000418863 -0.000028579 -0.000020908
10 1 -0.000013747 -0.000051955 -0.000021216
11 1 -0.000013041 0.000027695 0.000043896
12 1 -0.000159070 -0.000079150 0.000044802
13 1 -0.000019539 0.000196331 -0.000182331
14 8 -0.000144704 0.000133222 -0.000338255
15 1 -0.000006925 -0.000202576 -0.000165610
16 8 0.000052059 0.000125448 0.000033957
17 1 0.000058278 -0.000012389 0.000045916
18 1 -0.000175865 0.000021612 0.000111667
19 1 0.000220641 0.000142756 0.000177891
20 1 -0.000122601 -0.000381948 -0.000038257
21 1 -0.000106579 -0.000106508 0.000269875
-------------------------------------------------------------------
Cartesian Forces: Max 0.000885233 RMS 0.000291138
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000728085 RMS 0.000187383
Search for a local minimum.
Step number 40 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 37 38 39 40
DE= -5.23D-05 DEPred=-1.30D-04 R= 4.03D-01
Trust test= 4.03D-01 RLast= 4.98D-01 DXMaxT set to 7.50D-02
ITU= 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1
ITU= -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00010 0.00246 0.00315 0.00336 0.00436
Eigenvalues --- 0.00767 0.02745 0.03118 0.04210 0.04390
Eigenvalues --- 0.04988 0.05197 0.05556 0.05583 0.05667
Eigenvalues --- 0.06037 0.06132 0.06191 0.06601 0.07438
Eigenvalues --- 0.08138 0.08367 0.08485 0.11641 0.12549
Eigenvalues --- 0.13694 0.14468 0.15225 0.15964 0.16017
Eigenvalues --- 0.16167 0.17004 0.17481 0.18488 0.23130
Eigenvalues --- 0.23431 0.25930 0.26872 0.28749 0.29640
Eigenvalues --- 0.30543 0.31994 0.33344 0.33410 0.33732
Eigenvalues --- 0.33840 0.33910 0.33974 0.34022 0.34370
Eigenvalues --- 0.34724 0.35337 0.38396 0.42565 0.43100
Eigenvalues --- 0.48860 0.54740
Eigenvalue 1 is 9.57D-05 Eigenvector:
D27 D26 D30 D29 D24
1 -0.24170 -0.23655 -0.23365 -0.22850 -0.21426
D25 D23 D28 D37 D39
1 -0.21391 -0.20911 -0.20586 0.18870 0.18774
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37
RFO step: Lambda=-6.72772966D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.61048 0.55976 0.21520 -1.38545
Maximum step size ( 0.075) exceeded in Quadratic search.
-- Step size scaled by 0.659
Iteration 1 RMS(Cart)= 0.08514209 RMS(Int)= 0.00334774
Iteration 2 RMS(Cart)= 0.00461676 RMS(Int)= 0.00074836
Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00074834
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074834
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90223 0.00006 0.00700 0.00046 0.00754 2.90977
R2 2.66199 -0.00019 0.00365 -0.00246 0.00181 2.66379
R3 2.86269 -0.00043 0.00231 -0.00228 0.00004 2.86272
R4 2.06137 0.00009 -0.00081 -0.00033 -0.00113 2.06024
R5 2.91237 0.00034 0.00211 0.00117 0.00269 2.91506
R6 2.04942 -0.00002 -0.00083 -0.00002 -0.00086 2.04856
R7 2.04950 0.00003 0.00107 -0.00014 0.00093 2.05042
R8 2.91539 -0.00061 -0.01307 0.00245 -0.01098 2.90441
R9 2.64703 0.00017 -0.00705 0.00456 -0.00249 2.64455
R10 2.04428 -0.00007 0.00028 0.00006 0.00034 2.04462
R11 2.63860 -0.00003 -0.00094 -0.00199 -0.00258 2.63601
R12 2.86493 -0.00005 -0.00030 -0.00039 -0.00070 2.86424
R13 2.06879 0.00013 0.00156 0.00001 0.00157 2.07036
R14 2.05176 -0.00004 0.00007 -0.00006 0.00001 2.05177
R15 2.04829 -0.00005 0.00011 -0.00008 0.00002 2.04831
R16 2.04986 -0.00013 -0.00004 0.00006 0.00002 2.04988
R17 2.04456 -0.00007 -0.00154 0.00110 -0.00044 2.04412
R18 2.64225 -0.00035 0.00214 -0.00135 0.00079 2.64305
R19 2.05724 0.00002 -0.00095 0.00041 -0.00054 2.05670
R20 1.79144 -0.00009 -0.00235 0.00199 -0.00036 1.79108
R21 1.79016 -0.00028 -0.00134 0.00091 -0.00043 1.78973
A1 1.81518 0.00057 0.00836 0.00262 0.00947 1.82465
A2 2.02029 -0.00011 -0.00269 -0.00001 -0.00166 2.01863
A3 1.91163 0.00001 -0.00058 -0.00131 -0.00203 1.90960
A4 1.90793 -0.00044 -0.00334 0.00046 -0.00240 1.90554
A5 1.89432 0.00003 -0.00101 -0.00174 -0.00233 1.89198
A6 1.90941 -0.00002 -0.00040 -0.00005 -0.00080 1.90861
A7 1.81731 -0.00073 0.00202 -0.00011 -0.00193 1.81538
A8 1.92292 0.00026 0.00869 0.00418 0.01387 1.93679
A9 1.97477 0.00014 -0.00889 -0.00285 -0.01061 1.96416
A10 1.92667 0.00033 0.00706 -0.00006 0.00815 1.93482
A11 1.94592 0.00024 0.00261 -0.00602 -0.00240 1.94351
A12 1.87671 -0.00023 -0.01036 0.00473 -0.00622 1.87048
A13 1.79951 0.00031 0.00292 -0.00289 -0.00358 1.79594
A14 2.01919 -0.00017 0.01288 -0.00511 0.00888 2.02807
A15 1.92333 0.00014 -0.00519 -0.00033 -0.00463 1.91870
A16 1.97131 -0.00013 0.00522 0.00105 0.00758 1.97889
A17 1.92567 -0.00021 -0.01361 0.00179 -0.01097 1.91470
A18 1.82672 0.00004 -0.00356 0.00556 0.00133 1.82805
A19 1.83972 0.00018 -0.01422 0.00372 -0.01247 1.82724
A20 1.98864 -0.00009 0.00424 -0.00412 0.00143 1.99007
A21 1.88563 -0.00010 0.00464 -0.00093 0.00361 1.88924
A22 1.93161 -0.00006 0.00324 0.00029 0.00422 1.93582
A23 1.91186 0.00001 0.00493 -0.00221 0.00318 1.91505
A24 1.90436 0.00006 -0.00278 0.00312 -0.00010 1.90425
A25 1.88251 -0.00050 -0.00368 -0.00188 -0.00732 1.87519
A26 1.92937 0.00002 0.00097 -0.00095 0.00002 1.92939
A27 1.92704 0.00002 -0.00028 0.00005 -0.00023 1.92681
A28 1.92549 -0.00018 -0.00046 0.00024 -0.00021 1.92528
A29 1.89376 -0.00001 -0.00055 0.00071 0.00015 1.89392
A30 1.89629 0.00008 0.00018 -0.00030 -0.00011 1.89618
A31 1.89096 0.00007 0.00012 0.00027 0.00039 1.89135
A32 1.90072 0.00011 -0.00259 0.00068 -0.00191 1.89881
A33 1.98365 0.00007 0.00088 -0.00046 0.00042 1.98407
A34 1.89251 0.00004 0.00344 -0.00262 0.00082 1.89333
A35 1.85645 -0.00021 -0.00043 0.00011 -0.00033 1.85612
A36 1.88780 -0.00001 0.00043 0.00011 0.00054 1.88834
A37 1.94009 -0.00000 -0.00190 0.00228 0.00037 1.94046
A38 1.91421 0.00052 0.00066 -0.00107 -0.00041 1.91380
A39 1.91588 -0.00026 -0.00162 0.00042 -0.00120 1.91467
D1 -0.43666 -0.00025 0.09456 -0.00035 0.09408 -0.34258
D2 1.62934 -0.00013 0.10806 0.00154 0.10940 1.73874
D3 -2.55249 -0.00015 0.09493 0.00865 0.10401 -2.44848
D4 -2.52969 -0.00003 0.09438 -0.00275 0.09136 -2.43832
D5 -0.46369 0.00009 0.10788 -0.00086 0.10669 -0.35700
D6 1.63767 0.00007 0.09474 0.00624 0.10130 1.73897
D7 1.58538 0.00009 0.09743 -0.00160 0.09535 1.68073
D8 -2.63181 0.00020 0.11093 0.00029 0.11068 -2.52113
D9 -0.53045 0.00019 0.09780 0.00740 0.10529 -0.42516
D10 0.69946 0.00024 -0.02100 -0.00181 -0.02389 0.67557
D11 2.86698 0.00021 -0.02103 -0.00002 -0.02153 2.84545
D12 -1.33472 -0.00006 -0.02405 -0.00084 -0.02525 -1.35996
D13 -1.10037 0.00015 0.00002 0.00343 0.00303 -1.09733
D14 3.08715 0.00013 0.00025 0.00313 0.00297 3.09012
D15 0.99746 0.00015 0.00057 0.00261 0.00277 1.00023
D16 3.14104 -0.00019 -0.00657 -0.00025 -0.00631 3.13473
D17 1.04537 -0.00020 -0.00633 -0.00055 -0.00637 1.03900
D18 -1.04432 -0.00019 -0.00601 -0.00108 -0.00658 -1.05090
D19 1.06891 0.00005 -0.00313 0.00162 -0.00160 1.06731
D20 -1.02676 0.00003 -0.00289 0.00133 -0.00166 -1.02842
D21 -3.11645 0.00005 -0.00257 0.00080 -0.00186 -3.11831
D22 0.05493 0.00002 -0.12420 0.00098 -0.12303 -0.06810
D23 -2.10570 0.00006 -0.14051 0.00486 -0.13539 -2.24109
D24 2.11024 0.00002 -0.14080 0.00135 -0.13968 1.97057
D25 -2.00850 -0.00004 -0.13885 -0.00382 -0.14227 -2.15078
D26 2.11406 0.00000 -0.15516 0.00005 -0.15463 1.95943
D27 0.04681 -0.00004 -0.15545 -0.00346 -0.15892 -0.11210
D28 2.18988 -0.00013 -0.13223 -0.00581 -0.13827 2.05161
D29 0.02926 -0.00009 -0.14853 -0.00194 -0.15063 -0.12138
D30 -2.03799 -0.00013 -0.14883 -0.00545 -0.15492 -2.19291
D31 0.34928 0.00012 0.11626 -0.00153 0.11443 0.46371
D32 2.47048 0.00012 0.11298 -0.00105 0.11195 2.58242
D33 -1.69350 0.00006 0.11551 -0.00042 0.11537 -1.57813
D34 2.54117 0.00005 0.13709 -0.00921 0.12747 2.66864
D35 -1.62082 0.00005 0.13381 -0.00873 0.12499 -1.49584
D36 0.49839 -0.00001 0.13634 -0.00810 0.12840 0.62680
D37 -1.70439 -0.00012 0.12697 -0.00040 0.12659 -1.57781
D38 0.41680 -0.00012 0.12368 0.00008 0.12411 0.54091
D39 2.53601 -0.00018 0.12621 0.00071 0.12753 2.66354
D40 0.94195 0.00006 -0.00678 -0.00057 -0.00864 0.93331
D41 -1.12598 -0.00013 -0.02407 0.00627 -0.01652 -1.14250
D42 3.06186 0.00017 -0.00814 -0.00004 -0.00816 3.05370
D43 -0.66830 -0.00005 -0.06136 0.00216 -0.05789 -0.72619
D44 -2.82611 -0.00002 -0.05929 0.00464 -0.05414 -2.88025
D45 1.35660 -0.00007 -0.06108 0.00200 -0.05877 1.29783
D46 -1.13953 -0.00019 -0.01480 -0.00832 -0.02259 -1.16212
D47 3.07771 -0.00004 -0.01304 -0.00863 -0.02114 3.05657
D48 0.91088 -0.00012 -0.01379 -0.00929 -0.02254 0.88834
D49 0.92991 -0.00005 -0.02791 -0.00610 -0.03464 0.89526
D50 -1.13604 0.00009 -0.02614 -0.00641 -0.03319 -1.16923
D51 2.98032 0.00001 -0.02689 -0.00706 -0.03460 2.94572
D52 3.03486 -0.00004 -0.02156 -0.00664 -0.02810 3.00676
D53 0.96892 0.00011 -0.01980 -0.00695 -0.02666 0.94226
D54 -1.19791 0.00003 -0.02055 -0.00761 -0.02806 -1.22597
D55 -1.10426 -0.00005 -0.03959 -0.00370 -0.04328 -1.14754
D56 3.08769 -0.00009 -0.03660 -0.00434 -0.04094 3.04675
D57 1.03660 0.00005 -0.03585 -0.00574 -0.04160 0.99501
Item Value Threshold Converged?
Maximum Force 0.000728 0.000450 NO
RMS Force 0.000187 0.000300 YES
Maximum Displacement 0.313529 0.001800 NO
RMS Displacement 0.085296 0.001200 NO
Predicted change in Energy=-3.486723D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.299583 -5.092274 1.816032
2 6 0 7.156884 -4.607100 3.270399
3 6 0 7.090665 -5.909767 4.093947
4 6 0 7.101201 -7.000889 3.011568
5 8 0 7.761524 -6.419234 1.929236
6 6 0 8.261456 -4.302426 0.952423
7 1 0 8.010552 -4.007319 3.564821
8 1 0 6.270951 -3.999013 3.420935
9 6 0 7.785528 -8.284841 3.436392
10 1 0 7.922469 -3.276596 0.844661
11 1 0 8.335150 -4.745957 -0.033850
12 1 0 9.250003 -4.295867 1.398978
13 1 0 6.318125 -5.108793 1.341613
14 8 0 6.018464 -6.022859 4.986140
15 1 0 8.840169 -8.088292 3.574877
16 8 0 7.697154 -9.308878 2.487850
17 1 0 7.369708 -8.597397 4.392385
18 1 0 6.063835 -7.221413 2.736704
19 1 0 6.794138 -9.577583 2.391263
20 1 0 7.973960 -6.000641 4.712156
21 1 0 5.203479 -5.874860 4.525468
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539785 0.000000
3 C 2.429164 1.542581 0.000000
4 C 2.260857 2.408385 1.536946 0.000000
5 O 1.409619 2.334124 2.322839 1.394917 0.000000
6 C 1.514887 2.585714 3.717993 3.587196 2.384318
7 H 2.177353 1.084053 2.178411 3.177180 2.924805
8 H 2.197502 1.085038 2.185373 3.141362 3.210053
9 C 3.613058 3.734772 2.560506 1.515688 2.398454
10 H 2.151334 2.870639 4.264194 4.386380 3.328420
11 H 2.148115 3.510790 4.465636 3.985213 2.642463
12 H 2.147635 2.824930 3.811859 3.812473 2.646778
13 H 1.090232 2.162273 2.968791 2.642345 2.036163
14 O 3.543563 2.498828 1.399434 2.455157 3.541191
15 H 3.800403 3.878769 2.841860 2.126916 2.580187
16 O 4.288257 4.796977 3.808062 2.440544 2.943847
17 H 4.350677 4.150495 2.718508 2.127812 3.311346
18 H 2.628297 2.883439 2.148699 1.095586 2.043929
19 H 4.550204 5.060648 4.054619 2.668036 3.335337
20 H 3.109252 2.165233 1.081965 2.157360 2.822232
21 H 3.513849 2.645412 1.936208 2.676039 3.685154
6 7 8 9 10
6 C 0.000000
7 H 2.640959 0.000000
8 H 3.185549 1.745561 0.000000
9 C 4.717651 4.285361 4.545603 0.000000
10 H 1.085750 2.817976 3.144294 5.640775 0.000000
11 H 1.083921 3.688005 4.093211 4.986818 1.760996
12 H 1.084748 2.512046 3.612642 4.712500 1.763102
13 H 2.139681 3.003366 2.357417 4.077824 2.485524
14 O 4.925625 3.170325 2.570908 3.262024 5.321564
15 H 4.641654 4.164457 4.831851 1.081701 5.607912
16 O 5.266928 5.418912 5.576681 1.398640 6.256139
17 H 5.574525 4.707903 4.826605 1.088357 6.418942
18 H 4.066164 3.847842 3.300747 2.141184 4.753518
19 H 5.661322 5.821060 5.696875 1.935544 6.585404
20 H 4.135478 2.300228 2.928140 2.623099 4.730813
21 H 4.958874 3.505740 2.424519 3.696090 5.262341
11 12 13 14 15
11 H 0.000000
12 H 1.758560 0.000000
13 H 2.468185 3.043033 0.000000
14 O 5.674311 5.127678 3.769335 0.000000
15 H 4.944609 4.391468 4.497287 3.770902 0.000000
16 O 5.252262 5.359782 4.566870 4.456162 1.994478
17 H 5.946194 5.567688 4.752199 2.967600 1.757772
18 H 4.354621 4.527693 2.544427 2.549226 3.026887
19 H 5.621432 5.908674 4.615023 4.468906 2.793774
20 H 4.922322 3.938488 3.859759 1.974722 2.530219
21 H 5.645278 5.351871 3.459224 0.947799 4.362158
16 17 18 19 20
16 O 0.000000
17 H 2.059291 0.000000
18 H 2.662174 2.517919 0.000000
19 H 0.947085 2.301420 2.490824 0.000000
20 H 3.996071 2.685239 3.006871 4.424142 0.000000
21 H 4.707737 3.481733 2.398561 4.560174 2.779611
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.516469 0.471419 -0.397287
2 6 0 -1.487637 -0.958746 0.172569
3 6 0 0.014304 -1.255194 0.361909
4 6 0 0.687252 0.000415 -0.214971
5 8 0 -0.259679 1.012719 -0.058910
6 6 0 -2.608091 1.371425 0.144222
7 1 0 -2.013461 -1.009865 1.119177
8 1 0 -1.952191 -1.680400 -0.491293
9 6 0 1.990756 0.369383 0.464773
10 1 0 -3.587521 0.978010 -0.110324
11 1 0 -2.518182 2.367629 -0.273364
12 1 0 -2.534011 1.445421 1.223906
13 1 0 -1.590768 0.427007 -1.484078
14 8 0 0.484869 -2.446353 -0.202116
15 1 0 1.780425 0.668501 1.482794
16 8 0 2.650944 1.447340 -0.133854
17 1 0 2.626345 -0.513604 0.494457
18 1 0 0.874337 -0.169745 -1.280970
19 1 0 2.932872 1.205197 -1.004976
20 1 0 0.243486 -1.340317 1.415891
21 1 0 0.248905 -2.479691 -1.119467
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0451303 1.3151567 0.8602380
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3000326439 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.76D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999922 -0.003286 0.003095 -0.011605 Ang= -1.43 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749790839 A.U. after 12 cycles
NFock= 12 Conv=0.28D-08 -V/T= 2.0012
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 0.000311374 0.000055125 0.000130893
2 6 -0.000124718 0.000390989 0.000508267
3 6 0.001146410 -0.000122501 -0.000177341
4 6 0.000037215 -0.000887480 0.000714607
5 8 -0.000523519 0.000328253 -0.000493931
6 6 -0.000073032 -0.000104535 0.000093920
7 1 -0.000000991 0.000077624 0.000029585
8 1 -0.000279026 -0.000202243 -0.000167205
9 6 0.000044010 0.000142870 0.000084152
10 1 0.000010626 -0.000036137 -0.000038803
11 1 -0.000005457 0.000011177 0.000058714
12 1 -0.000082344 -0.000026048 0.000009651
13 1 0.000157707 0.000093402 -0.000080433
14 8 -0.000437028 0.000568233 -0.000652924
15 1 0.000107245 -0.000154829 -0.000024964
16 8 -0.000029179 0.000128855 0.000003121
17 1 0.000045866 0.000022294 -0.000036707
18 1 -0.000175887 0.000011039 -0.000001690
19 1 0.000080918 0.000062471 0.000005500
20 1 0.000116988 -0.000320880 -0.000171995
21 1 -0.000327177 -0.000037681 0.000207585
-------------------------------------------------------------------
Cartesian Forces: Max 0.001146410 RMS 0.000293565
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000622589 RMS 0.000159003
Search for a local minimum.
Step number 41 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 39 40 41
DE= -4.87D-05 DEPred=-3.49D-05 R= 1.40D+00
TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 1.2613D-01 1.9968D+00
Trust test= 1.40D+00 RLast= 6.66D-01 DXMaxT set to 1.26D-01
ITU= 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1
ITU= 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1
ITU= 0
Eigenvalues --- 0.00011 0.00245 0.00316 0.00334 0.00437
Eigenvalues --- 0.00797 0.02638 0.03218 0.04211 0.04404
Eigenvalues --- 0.05111 0.05238 0.05574 0.05595 0.05745
Eigenvalues --- 0.06083 0.06106 0.06201 0.06699 0.07409
Eigenvalues --- 0.08005 0.08356 0.08700 0.11636 0.12461
Eigenvalues --- 0.14062 0.14425 0.15612 0.15972 0.16013
Eigenvalues --- 0.16165 0.17048 0.17273 0.18967 0.22742
Eigenvalues --- 0.23386 0.25864 0.27037 0.28959 0.30317
Eigenvalues --- 0.31335 0.32728 0.33379 0.33435 0.33734
Eigenvalues --- 0.33846 0.33915 0.33972 0.34007 0.34564
Eigenvalues --- 0.34817 0.35367 0.38466 0.42493 0.42949
Eigenvalues --- 0.48782 0.54738
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37
RFO step: Lambda=-5.84308379D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.24284 0.24151 -0.26779 0.43124 -0.64780
Iteration 1 RMS(Cart)= 0.04935013 RMS(Int)= 0.00149714
Iteration 2 RMS(Cart)= 0.00158450 RMS(Int)= 0.00098695
Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00098695
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90977 0.00004 0.00497 0.00026 0.00529 2.91506
R2 2.66379 0.00005 0.00070 -0.00011 0.00134 2.66513
R3 2.86272 -0.00025 0.00160 -0.00157 0.00003 2.86275
R4 2.06024 -0.00011 0.00060 -0.00165 -0.00105 2.05919
R5 2.91506 -0.00013 -0.00109 0.00159 -0.00022 2.91484
R6 2.04856 0.00005 -0.00004 -0.00091 -0.00094 2.04762
R7 2.05042 0.00009 0.00067 0.00013 0.00080 2.05123
R8 2.90441 -0.00015 -0.00944 0.00448 -0.00534 2.89907
R9 2.64455 0.00026 -0.00461 0.00262 -0.00199 2.64256
R10 2.04462 0.00002 0.00027 -0.00000 0.00027 2.04489
R11 2.63601 0.00033 0.00025 -0.00060 0.00004 2.63605
R12 2.86424 -0.00005 0.00091 -0.00155 -0.00064 2.86359
R13 2.07036 0.00016 0.00005 0.00076 0.00081 2.07117
R14 2.05177 -0.00003 -0.00004 0.00003 -0.00001 2.05176
R15 2.04831 -0.00006 0.00007 -0.00012 -0.00005 2.04826
R16 2.04988 -0.00007 -0.00010 0.00012 0.00002 2.04990
R17 2.04412 0.00007 -0.00067 0.00025 -0.00041 2.04371
R18 2.64305 -0.00015 0.00096 -0.00041 0.00055 2.64360
R19 2.05670 -0.00006 -0.00067 0.00028 -0.00039 2.05630
R20 1.79108 0.00017 -0.00123 0.00087 -0.00036 1.79072
R21 1.78973 -0.00010 -0.00105 0.00078 -0.00027 1.78946
A1 1.82465 0.00009 0.00828 -0.00007 0.00613 1.83078
A2 2.01863 0.00001 -0.00121 -0.00132 -0.00107 2.01756
A3 1.90960 0.00001 -0.00028 -0.00126 -0.00174 1.90786
A4 1.90554 -0.00003 -0.00587 0.00358 -0.00174 1.90380
A5 1.89198 -0.00005 0.00005 -0.00046 0.00027 1.89225
A6 1.90861 -0.00003 -0.00064 -0.00038 -0.00151 1.90710
A7 1.81538 -0.00022 0.00091 0.00069 -0.00346 1.81192
A8 1.93679 0.00006 0.00745 0.00171 0.01048 1.94728
A9 1.96416 -0.00001 -0.00637 -0.00399 -0.00887 1.95529
A10 1.93482 0.00003 0.00704 -0.00100 0.00772 1.94253
A11 1.94351 0.00009 -0.00235 -0.00145 -0.00268 1.94083
A12 1.87048 0.00004 -0.00588 0.00383 -0.00282 1.86766
A13 1.79594 0.00045 0.00452 -0.00032 -0.00047 1.79547
A14 2.02807 -0.00060 0.00481 -0.00700 -0.00077 2.02730
A15 1.91870 0.00005 -0.00316 0.00255 0.00055 1.91925
A16 1.97889 -0.00004 0.00728 -0.00480 0.00420 1.98309
A17 1.91470 -0.00024 -0.01171 0.00334 -0.00724 1.90746
A18 1.82805 0.00035 -0.00279 0.00667 0.00299 1.83104
A19 1.82724 -0.00033 -0.00525 -0.00198 -0.00979 1.81745
A20 1.99007 0.00021 -0.00118 0.00210 0.00269 1.99276
A21 1.88924 -0.00007 0.00448 -0.00101 0.00326 1.89250
A22 1.93582 0.00019 -0.00074 -0.00045 -0.00033 1.93549
A23 1.91505 -0.00006 0.00312 0.00032 0.00406 1.91911
A24 1.90425 0.00003 -0.00022 0.00088 0.00009 1.90434
A25 1.87519 0.00013 0.00045 0.00302 0.00123 1.87642
A26 1.92939 0.00005 0.00079 -0.00040 0.00040 1.92979
A27 1.92681 -0.00002 -0.00075 0.00054 -0.00020 1.92661
A28 1.92528 -0.00007 -0.00052 0.00032 -0.00020 1.92508
A29 1.89392 -0.00001 -0.00023 0.00023 0.00000 1.89392
A30 1.89618 0.00002 0.00044 -0.00036 0.00008 1.89626
A31 1.89135 0.00003 0.00028 -0.00035 -0.00007 1.89128
A32 1.89881 0.00023 -0.00391 0.00471 0.00081 1.89962
A33 1.98407 -0.00024 0.00175 -0.00291 -0.00116 1.98291
A34 1.89333 0.00004 0.00352 -0.00299 0.00054 1.89386
A35 1.85612 -0.00007 -0.00084 0.00053 -0.00031 1.85581
A36 1.88834 -0.00006 -0.00001 0.00043 0.00043 1.88876
A37 1.94046 0.00011 -0.00082 0.00061 -0.00022 1.94025
A38 1.91380 0.00062 0.00037 0.00076 0.00112 1.91492
A39 1.91467 -0.00004 -0.00219 0.00190 -0.00030 1.91437
D1 -0.34258 0.00010 0.05967 0.00462 0.06387 -0.27872
D2 1.73874 0.00004 0.07198 0.00470 0.07630 1.81504
D3 -2.44848 0.00013 0.06539 0.00808 0.07391 -2.37457
D4 -2.43832 0.00007 0.06186 0.00095 0.06233 -2.37599
D5 -0.35700 0.00001 0.07416 0.00103 0.07476 -0.28224
D6 1.73897 0.00010 0.06758 0.00441 0.07237 1.81134
D7 1.68073 0.00010 0.06387 0.00347 0.06656 1.74729
D8 -2.52113 0.00004 0.07617 0.00355 0.07899 -2.44214
D9 -0.42516 0.00013 0.06959 0.00693 0.07660 -0.34856
D10 0.67557 -0.00008 -0.02387 -0.00234 -0.02771 0.64786
D11 2.84545 -0.00004 -0.02358 -0.00199 -0.02628 2.81917
D12 -1.35996 -0.00012 -0.02772 -0.00065 -0.02893 -1.38889
D13 -1.09733 0.00002 -0.00157 0.00046 -0.00170 -1.09904
D14 3.09012 0.00002 -0.00131 0.00008 -0.00182 3.08830
D15 1.00023 0.00004 -0.00085 -0.00003 -0.00148 0.99875
D16 3.13473 -0.00008 -0.00716 -0.00119 -0.00762 3.12711
D17 1.03900 -0.00008 -0.00690 -0.00158 -0.00774 1.03125
D18 -1.05090 -0.00006 -0.00644 -0.00169 -0.00739 -1.05829
D19 1.06731 0.00002 -0.00339 -0.00252 -0.00605 1.06127
D20 -1.02842 0.00001 -0.00313 -0.00290 -0.00617 -1.03459
D21 -3.11831 0.00003 -0.00267 -0.00301 -0.00582 -3.12414
D22 -0.06810 -0.00007 -0.06957 -0.00364 -0.07294 -0.14104
D23 -2.24109 0.00000 -0.08487 0.00702 -0.07746 -2.31855
D24 1.97057 -0.00009 -0.08215 0.00115 -0.08126 1.88930
D25 -2.15078 -0.00004 -0.08217 -0.00557 -0.08724 -2.23802
D26 1.95943 0.00004 -0.09746 0.00510 -0.09176 1.86767
D27 -0.11210 -0.00005 -0.09475 -0.00077 -0.09557 -0.20767
D28 2.05161 -0.00017 -0.07791 -0.00877 -0.08703 1.96458
D29 -0.12138 -0.00010 -0.09321 0.00189 -0.09155 -0.21292
D30 -2.19291 -0.00019 -0.09049 -0.00398 -0.09535 -2.28826
D31 0.46371 -0.00009 0.05797 0.00137 0.05899 0.52270
D32 2.58242 0.00005 0.05274 0.00069 0.05347 2.63589
D33 -1.57813 0.00018 0.05489 0.00247 0.05776 -1.52037
D34 2.66864 -0.00053 0.07123 -0.01046 0.06023 2.72887
D35 -1.49584 -0.00040 0.06599 -0.01115 0.05471 -1.44112
D36 0.62680 -0.00027 0.06815 -0.00937 0.05900 0.68580
D37 -1.57781 -0.00027 0.06457 -0.00286 0.06175 -1.51606
D38 0.54091 -0.00014 0.05934 -0.00354 0.05623 0.59714
D39 2.66354 -0.00001 0.06149 -0.00176 0.06052 2.72406
D40 0.93331 0.00007 -0.00088 -0.00478 -0.00733 0.92598
D41 -1.14250 -0.00006 -0.01602 0.00487 -0.00947 -1.15197
D42 3.05370 0.00002 -0.00399 -0.00088 -0.00488 3.04882
D43 -0.72619 0.00022 -0.02184 0.00057 -0.01940 -0.74559
D44 -2.88025 0.00006 -0.01662 -0.00048 -0.01633 -2.89658
D45 1.29783 -0.00007 -0.01789 -0.00150 -0.01890 1.27892
D46 -1.16212 0.00002 -0.00554 -0.00383 -0.00870 -1.17082
D47 3.05657 0.00011 -0.00291 -0.00590 -0.00813 3.04844
D48 0.88834 0.00010 -0.00574 -0.00237 -0.00744 0.88090
D49 0.89526 -0.00012 -0.01360 -0.00528 -0.01969 0.87557
D50 -1.16923 -0.00004 -0.01097 -0.00734 -0.01912 -1.18836
D51 2.94572 -0.00004 -0.01380 -0.00382 -0.01843 2.92729
D52 3.00676 -0.00006 -0.01034 -0.00459 -0.01479 2.99197
D53 0.94226 0.00003 -0.00771 -0.00665 -0.01422 0.92804
D54 -1.22597 0.00003 -0.01054 -0.00313 -0.01353 -1.23950
D55 -1.14754 0.00006 -0.03800 0.01249 -0.02550 -1.17304
D56 3.04675 -0.00003 -0.03362 0.00801 -0.02561 3.02113
D57 0.99501 0.00002 -0.03268 0.00685 -0.02583 0.96918
Item Value Threshold Converged?
Maximum Force 0.000623 0.000450 NO
RMS Force 0.000159 0.000300 YES
Maximum Displacement 0.196721 0.001800 NO
RMS Displacement 0.049370 0.001200 NO
Predicted change in Energy=-2.213442D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.303493 -5.093032 1.801739
2 6 0 7.108796 -4.604081 3.251768
3 6 0 7.114496 -5.903656 4.082598
4 6 0 7.101128 -6.997199 3.006718
5 8 0 7.766651 -6.419379 1.925487
6 6 0 8.290377 -4.299430 0.970362
7 1 0 7.906452 -3.937687 3.557959
8 1 0 6.176658 -4.062176 3.377007
9 6 0 7.772355 -8.289238 3.426683
10 1 0 7.949321 -3.276008 0.847364
11 1 0 8.401700 -4.745424 -0.011228
12 1 0 9.262414 -4.285620 1.451670
13 1 0 6.339019 -5.111028 1.294926
14 8 0 6.092657 -6.035294 5.028105
15 1 0 8.832182 -8.109631 3.545485
16 8 0 7.650613 -9.315967 2.484339
17 1 0 7.368249 -8.590930 4.390918
18 1 0 6.059397 -7.205222 2.736957
19 1 0 6.745034 -9.585558 2.421523
20 1 0 8.031779 -5.973927 4.652343
21 1 0 5.252228 -5.901513 4.611278
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.542583 0.000000
3 C 2.427992 1.542467 0.000000
4 C 2.262471 2.405644 1.534123 0.000000
5 O 1.410328 2.342456 2.311797 1.394940 0.000000
6 C 1.514904 2.587230 3.693542 3.583157 2.383429
7 H 2.186936 1.083554 2.183454 3.211390 2.973769
8 H 2.194058 1.085462 2.183677 3.099374 3.192396
9 C 3.616076 3.748504 2.560079 1.515348 2.397915
10 H 2.151628 2.872528 4.250671 4.385145 3.328137
11 H 2.147962 3.512652 4.444975 3.983714 2.637476
12 H 2.147518 2.824861 3.762096 3.800262 2.648535
13 H 1.089676 2.163050 3.000123 2.658699 2.036546
14 O 3.572592 2.497255 1.398381 2.455255 3.546268
15 H 3.804919 3.917296 2.846974 2.127046 2.572295
16 O 4.291808 4.804621 3.806012 2.439570 2.952288
17 H 4.352394 4.154509 2.716781 2.127755 3.309488
18 H 2.623690 2.851702 2.148967 1.096015 2.047132
19 H 4.569332 5.063274 4.056116 2.677472 3.363695
20 H 3.071208 2.165637 1.082107 2.149716 2.775692
21 H 3.571391 2.641674 1.935859 2.682084 3.715371
6 7 8 9 10
6 C 0.000000
7 H 2.640818 0.000000
8 H 3.211859 1.743682 0.000000
9 C 4.713855 4.355595 4.518492 0.000000
10 H 1.085744 2.790517 3.187395 5.640627 0.000000
11 H 1.083892 3.692805 4.110690 4.977342 1.760968
12 H 1.084760 2.529060 3.644000 4.706369 1.763155
13 H 2.138184 2.992473 2.336988 4.086546 2.482072
14 O 4.930363 3.138652 2.574175 3.235151 5.342233
15 H 4.630599 4.273435 4.843768 1.081483 5.605641
16 O 5.278927 5.490356 5.529170 1.398931 6.264984
17 H 5.564845 4.757747 4.791401 1.088149 6.414267
18 H 4.067156 3.842192 3.209697 2.141270 4.751957
19 H 5.695358 5.876974 5.634159 1.935505 6.613524
20 H 4.053122 2.315093 2.953430 2.632528 4.665129
21 H 5.005326 3.465689 2.400241 3.668179 5.323029
11 12 13 14 15
11 H 0.000000
12 H 1.758500 0.000000
13 H 2.468675 3.041727 0.000000
14 O 5.691250 5.089165 3.853775 0.000000
15 H 4.914613 4.380893 4.502499 3.742464 0.000000
16 O 5.261355 5.382258 4.562510 4.434049 1.994338
17 H 5.935894 5.546416 4.770136 2.926503 1.757699
18 H 4.369154 4.520548 2.557985 2.572780 3.026551
19 H 5.664779 5.947029 4.632006 4.452442 2.792461
20 H 4.836834 3.822191 3.857756 1.976148 2.535155
21 H 5.711679 5.354981 3.578292 0.947609 4.339098
16 17 18 19 20
16 O 0.000000
17 H 2.059236 0.000000
18 H 2.655378 2.523662 0.000000
19 H 0.946941 2.292640 2.497117 0.000000
20 H 4.001845 2.712438 3.012488 4.435780 0.000000
21 H 4.683441 3.429150 2.421623 4.538247 2.780798
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.522454 0.479883 -0.405474
2 6 0 -1.488915 -0.978171 0.097036
3 6 0 0.007856 -1.243102 0.359132
4 6 0 0.682357 0.009285 -0.215418
5 8 0 -0.268356 1.016002 -0.046531
6 6 0 -2.617748 1.348387 0.178449
7 1 0 -2.074561 -1.101815 1.000263
8 1 0 -1.887542 -1.671139 -0.637211
9 6 0 1.986429 0.378183 0.462516
10 1 0 -3.595733 0.964888 -0.095984
11 1 0 -2.530714 2.364169 -0.189563
12 1 0 -2.544613 1.369511 1.260535
13 1 0 -1.600641 0.484776 -1.492331
14 8 0 0.520639 -2.439797 -0.151203
15 1 0 1.777240 0.686431 1.477813
16 8 0 2.650302 1.449327 -0.144881
17 1 0 2.619095 -0.506388 0.499055
18 1 0 0.867060 -0.155510 -1.283114
19 1 0 2.951086 1.191748 -1.005043
20 1 0 0.193418 -1.292365 1.424071
21 1 0 0.320074 -2.505353 -1.075020
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0557146 1.3117635 0.8593701
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3161017536 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.76D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999993 -0.001352 0.001430 -0.003048 Ang= -0.42 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749801118 A.U. after 11 cycles
NFock= 11 Conv=0.64D-08 -V/T= 2.0012
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 0.000476160 0.000724054 -0.000043315
2 6 -0.000290009 -0.000639854 -0.000024322
3 6 0.000745465 0.000223188 0.000166198
4 6 0.000493083 -0.000414138 0.000528263
5 8 -0.001225103 0.000315399 -0.000856604
6 6 0.000131933 -0.000110936 0.000151539
7 1 0.000400456 -0.000083336 0.000032018
8 1 -0.000280687 -0.000451365 0.000064721
9 6 -0.000044355 -0.000043859 0.000239396
10 1 0.000000440 -0.000036807 -0.000008457
11 1 -0.000013766 -0.000014049 0.000033468
12 1 -0.000004258 0.000035760 -0.000019943
13 1 0.000149617 -0.000167786 -0.000075136
14 8 -0.000574442 0.000413988 0.000131442
15 1 0.000179514 0.000035384 0.000037169
16 8 0.000033405 0.000053847 -0.000016687
17 1 0.000073500 0.000005995 0.000004731
18 1 0.000014307 0.000088805 -0.000167831
19 1 -0.000018634 0.000056290 -0.000071305
20 1 0.000147796 -0.000018213 -0.000129435
21 1 -0.000394423 0.000027632 0.000024089
-------------------------------------------------------------------
Cartesian Forces: Max 0.001225103 RMS 0.000317271
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000771569 RMS 0.000187009
Search for a local minimum.
Step number 42 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 39 41 42
DE= -1.03D-05 DEPred=-2.21D-05 R= 4.64D-01
Trust test= 4.64D-01 RLast= 3.92D-01 DXMaxT set to 1.26D-01
ITU= 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1
ITU= -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0
ITU= 1 0
Eigenvalues --- 0.00021 0.00250 0.00305 0.00323 0.00421
Eigenvalues --- 0.00494 0.02941 0.03329 0.04190 0.04414
Eigenvalues --- 0.05170 0.05303 0.05572 0.05588 0.05759
Eigenvalues --- 0.06086 0.06139 0.06314 0.06700 0.07296
Eigenvalues --- 0.07931 0.08351 0.08640 0.11644 0.12151
Eigenvalues --- 0.14265 0.14398 0.15819 0.15989 0.16059
Eigenvalues --- 0.16213 0.16942 0.17254 0.19540 0.23086
Eigenvalues --- 0.23494 0.25946 0.27198 0.29095 0.30354
Eigenvalues --- 0.31892 0.33176 0.33410 0.33647 0.33762
Eigenvalues --- 0.33889 0.33936 0.33975 0.34028 0.34659
Eigenvalues --- 0.35114 0.35579 0.38456 0.42975 0.43558
Eigenvalues --- 0.48760 0.54421
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37
RFO step: Lambda=-1.19852449D-04.
DidBck=F Rises=F RFO-DIIS coefs: 0.82022 -0.55877 0.79027 -0.12188 0.16465
RFO-DIIS coefs: -0.09448
Iteration 1 RMS(Cart)= 0.07311913 RMS(Int)= 0.00241705
Iteration 2 RMS(Cart)= 0.00336871 RMS(Int)= 0.00046159
Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00046159
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046159
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91506 -0.00011 -0.00648 -0.00057 -0.00711 2.90795
R2 2.66513 -0.00025 -0.00202 -0.00048 -0.00287 2.66226
R3 2.86275 -0.00008 0.00015 -0.00069 -0.00054 2.86221
R4 2.05919 -0.00009 0.00148 -0.00011 0.00137 2.06056
R5 2.91484 -0.00061 -0.00254 0.00026 -0.00190 2.91294
R6 2.04762 0.00025 0.00098 0.00031 0.00129 2.04891
R7 2.05123 0.00002 -0.00082 -0.00007 -0.00089 2.05033
R8 2.89907 0.00014 0.00786 0.00023 0.00833 2.90740
R9 2.64256 0.00077 0.00175 0.00160 0.00335 2.64591
R10 2.04489 0.00006 -0.00030 -0.00006 -0.00036 2.04453
R11 2.63605 0.00042 0.00237 -0.00044 0.00168 2.63773
R12 2.86359 0.00006 0.00102 0.00008 0.00110 2.86470
R13 2.07117 0.00001 -0.00152 0.00014 -0.00138 2.06978
R14 2.05176 -0.00003 -0.00004 -0.00006 -0.00010 2.05166
R15 2.04826 -0.00003 -0.00002 -0.00007 -0.00010 2.04816
R16 2.04990 -0.00001 -0.00009 -0.00009 -0.00019 2.04971
R17 2.04371 0.00019 0.00039 0.00023 0.00062 2.04433
R18 2.64360 -0.00002 -0.00075 -0.00041 -0.00116 2.64244
R19 2.05630 -0.00002 0.00040 0.00013 0.00053 2.05683
R20 1.79072 0.00034 0.00015 0.00045 0.00060 1.79132
R21 1.78946 0.00001 0.00014 -0.00005 0.00009 1.78955
A1 1.83078 -0.00024 -0.00682 0.00063 -0.00529 1.82549
A2 2.01756 0.00016 0.00159 -0.00033 0.00063 2.01818
A3 1.90786 0.00002 0.00189 0.00090 0.00289 1.91076
A4 1.90380 0.00011 0.00053 -0.00042 -0.00019 1.90361
A5 1.89225 -0.00008 0.00211 -0.00066 0.00121 1.89346
A6 1.90710 0.00001 0.00054 -0.00015 0.00060 1.90770
A7 1.81192 0.00053 0.00182 0.00082 0.00505 1.81697
A8 1.94728 -0.00023 -0.01145 -0.00032 -0.01248 1.93480
A9 1.95529 -0.00007 0.00907 0.00021 0.00865 1.96394
A10 1.94253 -0.00025 -0.00624 -0.00097 -0.00791 1.93462
A11 1.94083 -0.00032 0.00141 -0.00086 -0.00004 1.94079
A12 1.86766 0.00031 0.00478 0.00103 0.00615 1.87382
A13 1.79547 -0.00018 0.00435 -0.00166 0.00485 1.80032
A14 2.02730 -0.00028 -0.00706 0.00076 -0.00699 2.02030
A15 1.91925 0.00002 0.00352 0.00048 0.00345 1.92270
A16 1.98309 0.00030 -0.00521 -0.00047 -0.00661 1.97648
A17 1.90746 -0.00002 0.00782 0.00074 0.00809 1.91555
A18 1.83104 0.00016 -0.00234 0.00024 -0.00166 1.82938
A19 1.81745 -0.00001 0.01197 0.00180 0.01498 1.83243
A20 1.99276 -0.00008 -0.00264 -0.00099 -0.00443 1.98833
A21 1.89250 -0.00003 -0.00267 -0.00067 -0.00329 1.88921
A22 1.93549 0.00020 -0.00385 0.00092 -0.00332 1.93217
A23 1.91911 -0.00026 -0.00289 -0.00144 -0.00463 1.91447
A24 1.90434 0.00016 0.00025 0.00033 0.00087 1.90521
A25 1.87642 0.00016 0.00609 -0.00088 0.00627 1.88269
A26 1.92979 -0.00001 0.00015 -0.00009 0.00006 1.92985
A27 1.92661 -0.00005 0.00002 -0.00013 -0.00012 1.92649
A28 1.92508 0.00006 -0.00006 -0.00007 -0.00014 1.92495
A29 1.89392 0.00001 -0.00017 0.00008 -0.00008 1.89383
A30 1.89626 -0.00002 0.00025 0.00007 0.00032 1.89658
A31 1.89128 0.00000 -0.00019 0.00015 -0.00004 1.89124
A32 1.89962 0.00006 0.00044 -0.00013 0.00031 1.89993
A33 1.98291 -0.00025 0.00039 -0.00015 0.00024 1.98315
A34 1.89386 0.00008 0.00010 0.00010 0.00020 1.89407
A35 1.85581 0.00004 -0.00013 -0.00046 -0.00059 1.85522
A36 1.88876 -0.00005 -0.00058 -0.00001 -0.00059 1.88817
A37 1.94025 0.00012 -0.00026 0.00063 0.00036 1.94061
A38 1.91492 0.00035 0.00050 0.00101 0.00151 1.91644
A39 1.91437 0.00001 0.00037 -0.00025 0.00013 1.91450
D1 -0.27872 0.00016 -0.08026 0.00076 -0.07949 -0.35821
D2 1.81504 0.00006 -0.09225 -0.00006 -0.09223 1.72280
D3 -2.37457 0.00025 -0.08803 0.00119 -0.08714 -2.46170
D4 -2.37599 0.00010 -0.07703 0.00103 -0.07588 -2.45187
D5 -0.28224 -0.00000 -0.08903 0.00021 -0.08862 -0.37086
D6 1.81134 0.00019 -0.08480 0.00145 -0.08352 1.72782
D7 1.74729 -0.00005 -0.08050 0.00074 -0.07950 1.66779
D8 -2.44214 -0.00015 -0.09249 -0.00008 -0.09224 -2.53438
D9 -0.34856 0.00005 -0.08827 0.00116 -0.08714 -0.43570
D10 0.64786 -0.00036 0.01929 -0.00144 0.01855 0.66641
D11 2.81917 -0.00024 0.01740 -0.00168 0.01602 2.83519
D12 -1.38889 -0.00022 0.01959 -0.00248 0.01733 -1.37156
D13 -1.09904 -0.00011 -0.00251 -0.00063 -0.00290 -1.10193
D14 3.08830 -0.00009 -0.00241 -0.00059 -0.00276 3.08554
D15 0.99875 -0.00010 -0.00214 -0.00065 -0.00255 0.99620
D16 3.12711 0.00001 0.00484 -0.00092 0.00361 3.13072
D17 1.03125 0.00003 0.00494 -0.00088 0.00375 1.03501
D18 -1.05829 0.00002 0.00521 -0.00094 0.00397 -1.05433
D19 1.06127 0.00004 0.00165 0.00021 0.00192 1.06318
D20 -1.03459 0.00006 0.00175 0.00025 0.00206 -1.03253
D21 -3.12414 0.00005 0.00202 0.00019 0.00227 -3.12187
D22 -0.14104 -0.00002 0.10576 -0.00027 0.10530 -0.03574
D23 -2.31855 -0.00009 0.11346 0.00112 0.11436 -2.20419
D24 1.88930 -0.00013 0.11868 -0.00007 0.11870 2.00800
D25 -2.23802 0.00007 0.12132 0.00011 0.12114 -2.11688
D26 1.86767 -0.00000 0.12902 0.00150 0.13020 1.99786
D27 -0.20767 -0.00004 0.13423 0.00031 0.13454 -0.07313
D28 1.96458 0.00005 0.11852 0.00002 0.11865 2.08323
D29 -0.21292 -0.00002 0.12622 0.00141 0.12770 -0.08522
D30 -2.28826 -0.00006 0.13143 0.00022 0.13204 -2.15621
D31 0.52270 -0.00025 -0.09902 0.00002 -0.09892 0.42378
D32 2.63589 -0.00006 -0.09715 0.00180 -0.09540 2.54049
D33 -1.52037 0.00008 -0.10050 0.00107 -0.09964 -1.62001
D34 2.72887 -0.00054 -0.10789 -0.00051 -0.10819 2.62068
D35 -1.44112 -0.00035 -0.10601 0.00128 -0.10467 -1.54579
D36 0.68580 -0.00022 -0.10936 0.00054 -0.10891 0.57689
D37 -1.51606 -0.00017 -0.10887 -0.00001 -0.10895 -1.62501
D38 0.59714 0.00003 -0.10699 0.00178 -0.10543 0.49171
D39 2.72406 0.00016 -0.11034 0.00104 -0.10967 2.61439
D40 0.92598 -0.00007 0.00985 0.00255 0.01323 0.93921
D41 -1.15197 0.00015 0.01350 0.00460 0.01728 -1.13468
D42 3.04882 -0.00009 0.00833 0.00380 0.01211 3.06093
D43 -0.74559 0.00026 0.05103 0.00062 0.05092 -0.69467
D44 -2.89658 0.00025 0.04887 0.00019 0.04876 -2.84782
D45 1.27892 0.00009 0.05290 0.00013 0.05285 1.33178
D46 -1.17082 -0.00002 0.01934 -0.00094 0.01805 -1.15277
D47 3.04844 0.00004 0.01896 -0.00018 0.01843 3.06687
D48 0.88090 0.00000 0.01895 -0.00097 0.01763 0.89853
D49 0.87557 0.00005 0.03020 0.00135 0.03195 0.90753
D50 -1.18836 0.00011 0.02981 0.00211 0.03233 -1.15602
D51 2.92729 0.00007 0.02980 0.00132 0.03154 2.95882
D52 2.99197 -0.00004 0.02435 0.00036 0.02465 3.01662
D53 0.92804 0.00002 0.02397 0.00112 0.02503 0.95307
D54 -1.23950 -0.00002 0.02396 0.00034 0.02424 -1.21527
D55 -1.17304 0.00003 0.03121 0.00326 0.03447 -1.13857
D56 3.02113 0.00007 0.03052 0.00382 0.03434 3.05547
D57 0.96918 0.00005 0.03143 0.00376 0.03520 1.00438
Item Value Threshold Converged?
Maximum Force 0.000772 0.000450 NO
RMS Force 0.000187 0.000300 YES
Maximum Displacement 0.276075 0.001800 NO
RMS Displacement 0.072886 0.001200 NO
Predicted change in Energy=-1.397405D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.289689 -5.088202 1.822074
2 6 0 7.176461 -4.609044 3.280006
3 6 0 7.077064 -5.912334 4.097113
4 6 0 7.090495 -7.005847 3.014930
5 8 0 7.730665 -6.422611 1.920238
6 6 0 8.254032 -4.311258 0.950028
7 1 0 8.052545 -4.038908 3.568094
8 1 0 6.310295 -3.976416 3.443531
9 6 0 7.799677 -8.278017 3.435278
10 1 0 7.930660 -3.279795 0.848802
11 1 0 8.309230 -4.753082 -0.038128
12 1 0 9.247471 -4.322488 1.385281
13 1 0 6.302016 -5.083538 1.360069
14 8 0 5.980779 -6.005367 4.963100
15 1 0 8.851421 -8.063752 3.570331
16 8 0 7.726529 -9.300730 2.484489
17 1 0 7.393140 -8.600527 4.392037
18 1 0 6.053491 -7.242034 2.753238
19 1 0 6.827125 -9.579788 2.384534
20 1 0 7.943886 -6.019167 4.735665
21 1 0 5.178328 -5.849096 4.483289
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.538823 0.000000
3 C 2.429034 1.541463 0.000000
4 C 2.267145 2.412949 1.538529 0.000000
5 O 1.408810 2.333482 2.329455 1.395827 0.000000
6 C 1.514617 2.584305 3.721940 3.588656 2.381813
7 H 2.175212 1.084238 2.177418 3.167690 2.915660
8 H 2.196452 1.084989 2.182403 3.157509 3.212747
9 C 3.610738 3.724765 2.560596 1.515931 2.396380
10 H 2.151380 2.871667 4.267366 4.391065 3.326449
11 H 2.147585 3.509120 4.467921 3.985151 2.637663
12 H 2.147094 2.821556 3.819988 3.809031 2.645259
13 H 1.090399 2.162397 2.962940 2.656226 2.036651
14 O 3.524270 2.492424 1.400153 2.455156 3.534855
15 H 3.788048 3.850297 2.838035 2.128026 2.583069
16 O 4.286609 4.790338 3.808358 2.439753 2.932911
17 H 4.353371 4.149157 2.722731 2.128620 3.311650
18 H 2.652215 2.910530 2.149838 1.095282 2.044078
19 H 4.550239 5.062826 4.055320 2.663069 3.316583
20 H 3.127887 2.167102 1.081916 2.159338 2.852167
21 H 3.481217 2.641620 1.938641 2.674048 3.662318
6 7 8 9 10
6 C 0.000000
7 H 2.639893 0.000000
8 H 3.179275 1.747814 0.000000
9 C 4.702986 4.248721 4.552153 0.000000
10 H 1.085694 2.825890 3.137432 5.629319 0.000000
11 H 1.083840 3.685209 4.089120 4.974872 1.760833
12 H 1.084662 2.504584 3.603216 4.684527 1.763238
13 H 2.138906 3.005159 2.359365 4.093186 2.483418
14 O 4.913495 3.178870 2.556230 3.287487 5.306432
15 H 4.615634 4.103362 4.814532 1.081811 5.580391
16 O 5.246681 5.382124 5.592298 1.398317 6.242499
17 H 5.566542 4.682101 4.842997 1.088427 6.415109
18 H 4.084531 3.862670 3.347643 2.141870 4.780165
19 H 5.643695 5.796881 5.725939 1.935079 6.577703
20 H 4.164635 2.301403 2.917373 2.610403 4.755211
21 H 4.930399 3.517881 2.422680 3.724172 5.233177
11 12 13 14 15
11 H 0.000000
12 H 1.758352 0.000000
13 H 2.468414 3.042292 0.000000
14 O 5.657047 5.128757 3.732934 0.000000
15 H 4.927016 4.350673 4.501822 3.797017 0.000000
16 O 5.232996 5.320190 4.591107 4.477786 1.993628
17 H 5.938722 5.548039 4.769968 3.009274 1.757814
18 H 4.367490 4.538344 2.581044 2.533401 3.028412
19 H 5.600270 5.873311 4.641286 4.487960 2.793252
20 H 4.952327 3.975314 3.868564 1.976286 2.522290
21 H 5.607763 5.337238 3.406356 0.947927 4.385180
16 17 18 19 20
16 O 0.000000
17 H 2.059167 0.000000
18 H 2.666367 2.515119 0.000000
19 H 0.946991 2.304212 2.489889 0.000000
20 H 3.985435 2.661732 2.999836 4.410555 0.000000
21 H 4.733107 3.533283 2.387313 4.587087 2.782252
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.512598 0.473281 -0.396071
2 6 0 -1.490588 -0.940288 0.211641
3 6 0 0.009549 -1.259862 0.365169
4 6 0 0.694777 -0.013454 -0.221349
5 8 0 -0.245785 1.009836 -0.092694
6 6 0 -2.583847 1.400280 0.139808
7 1 0 -1.988571 -0.954244 1.174652
8 1 0 -1.984987 -1.671647 -0.419140
9 6 0 1.990433 0.359207 0.471796
10 1 0 -3.572230 1.014663 -0.090687
11 1 0 -2.486851 2.384889 -0.302737
12 1 0 -2.491979 1.498878 1.216065
13 1 0 -1.607191 0.401627 -1.479994
14 8 0 0.440201 -2.455376 -0.222806
15 1 0 1.769317 0.664079 1.485933
16 8 0 2.656042 1.434486 -0.124887
17 1 0 2.626495 -0.523046 0.513364
18 1 0 0.895074 -0.199416 -1.281982
19 1 0 2.940697 1.190678 -0.994554
20 1 0 0.264532 -1.358814 1.411942
21 1 0 0.185679 -2.474197 -1.135730
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0342043 1.3205247 0.8622244
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3553429830 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.77D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999962 0.002860 -0.002345 0.007897 Ang= 1.00 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749798121 A.U. after 11 cycles
NFock= 11 Conv=0.98D-08 -V/T= 2.0012
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 -0.000054122 -0.000067159 -0.000020124
2 6 -0.000022541 0.000278091 -0.000136973
3 6 0.000143724 -0.000228541 -0.000198448
4 6 0.000011097 0.000035804 -0.000061769
5 8 0.000228446 -0.000140041 0.000235981
6 6 -0.000060337 0.000056659 -0.000092573
7 1 -0.000164366 0.000099521 0.000032665
8 1 0.000119874 0.000063181 -0.000023590
9 6 -0.000100455 -0.000010000 -0.000083576
10 1 0.000022945 0.000028233 -0.000017013
11 1 -0.000001025 0.000015220 -0.000006603
12 1 -0.000017417 -0.000012994 0.000005529
13 1 0.000051075 0.000013039 0.000063600
14 8 0.000042640 -0.000142919 0.000109286
15 1 -0.000002002 0.000003686 -0.000011753
16 8 0.000016553 -0.000013771 0.000061240
17 1 -0.000010793 0.000023516 0.000022081
18 1 -0.000126336 0.000026957 0.000041875
19 1 -0.000046037 -0.000012500 -0.000042051
20 1 -0.000112580 0.000022107 0.000127603
21 1 0.000081656 -0.000038090 -0.000005386
-------------------------------------------------------------------
Cartesian Forces: Max 0.000278091 RMS 0.000093260
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000353495 RMS 0.000065949
Search for a local minimum.
Step number 43 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 38 39 40 41 42
43
DE= 3.00D-06 DEPred=-1.40D-05 R=-2.14D-01
Trust test=-2.14D-01 RLast= 5.65D-01 DXMaxT set to 6.31D-02
ITU= -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1
ITU= 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1
ITU= 0 1 0
Eigenvalues --- 0.00006 0.00253 0.00315 0.00339 0.00445
Eigenvalues --- 0.00611 0.02920 0.03254 0.04254 0.04415
Eigenvalues --- 0.05136 0.05206 0.05582 0.05605 0.05805
Eigenvalues --- 0.06094 0.06196 0.06446 0.06929 0.07289
Eigenvalues --- 0.08136 0.08493 0.08760 0.11731 0.12867
Eigenvalues --- 0.14247 0.14507 0.15901 0.15972 0.16054
Eigenvalues --- 0.16297 0.17134 0.17447 0.19863 0.23337
Eigenvalues --- 0.24133 0.25909 0.27515 0.29301 0.30604
Eigenvalues --- 0.31971 0.33282 0.33418 0.33680 0.33834
Eigenvalues --- 0.33893 0.33926 0.33984 0.34262 0.34686
Eigenvalues --- 0.35294 0.36486 0.38530 0.42903 0.43275
Eigenvalues --- 0.48786 0.54275
Eigenvalue 1 is 5.82D-05 Eigenvector:
D27 D30 D26 D29 D25
1 -0.24242 -0.23956 -0.23354 -0.23068 -0.22011
D28 D8 D9 D24 D5
1 -0.21726 0.21109 0.20903 -0.20755 0.20390
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37
RFO step: Lambda=-4.17266072D-05.
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 24 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.47794 0.51027 0.00000 0.01179 0.00000
En-DIIS coefs: 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.07851390 RMS(Int)= 0.00285148
Iteration 2 RMS(Cart)= 0.00406947 RMS(Int)= 0.00028132
Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00028130
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028130
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90795 0.00003 0.00356 0.00432 0.00766 2.91562
R2 2.66226 0.00015 0.00146 -0.00006 0.00150 2.66376
R3 2.86221 0.00007 0.00028 -0.00031 -0.00002 2.86219
R4 2.06056 -0.00007 -0.00069 -0.00103 -0.00172 2.05884
R5 2.91294 0.00035 0.00096 -0.00174 -0.00100 2.91194
R6 2.04891 -0.00007 -0.00065 0.00017 -0.00048 2.04843
R7 2.05033 -0.00006 0.00045 0.00047 0.00092 2.05125
R8 2.90740 -0.00010 -0.00415 -0.00406 -0.00811 2.89929
R9 2.64591 -0.00002 -0.00170 0.00089 -0.00081 2.64510
R10 2.04453 -0.00002 0.00018 0.00018 0.00037 2.04489
R11 2.63773 -0.00006 -0.00084 0.00001 -0.00056 2.63717
R12 2.86470 -0.00007 -0.00056 0.00024 -0.00032 2.86437
R13 2.06978 0.00010 0.00069 0.00055 0.00125 2.07103
R14 2.05166 0.00002 0.00005 -0.00009 -0.00004 2.05162
R15 2.04816 -0.00000 0.00005 -0.00013 -0.00008 2.04808
R16 2.04971 -0.00001 0.00010 -0.00007 0.00003 2.04974
R17 2.04433 -0.00000 -0.00031 0.00036 0.00005 2.04437
R18 2.64244 0.00001 0.00059 -0.00005 0.00054 2.64297
R19 2.05683 0.00002 -0.00026 -0.00018 -0.00044 2.05639
R20 1.79132 -0.00007 -0.00031 0.00084 0.00054 1.79186
R21 1.78955 0.00005 -0.00004 -0.00016 -0.00020 1.78935
A1 1.82549 0.00003 0.00258 0.00848 0.01024 1.83573
A2 2.01818 0.00001 -0.00029 -0.00221 -0.00206 2.01612
A3 1.91076 -0.00002 -0.00147 0.00056 -0.00089 1.90987
A4 1.90361 0.00003 0.00015 -0.00411 -0.00365 1.89996
A5 1.89346 -0.00002 -0.00061 -0.00133 -0.00174 1.89172
A6 1.90770 -0.00002 -0.00029 -0.00111 -0.00159 1.90611
A7 1.81697 -0.00013 -0.00257 0.00216 -0.00212 1.81485
A8 1.93480 0.00009 0.00623 0.00830 0.01496 1.94976
A9 1.96394 0.00001 -0.00429 -0.00868 -0.01251 1.95143
A10 1.93462 0.00006 0.00394 0.00470 0.00913 1.94375
A11 1.94079 0.00009 0.00008 -0.00684 -0.00637 1.93442
A12 1.87382 -0.00010 -0.00311 0.00054 -0.00278 1.87103
A13 1.80032 0.00005 -0.00248 0.00012 -0.00344 1.79688
A14 2.02030 0.00009 0.00355 -0.00285 0.00107 2.02138
A15 1.92270 0.00002 -0.00175 0.00148 0.00001 1.92271
A16 1.97648 -0.00015 0.00331 0.00406 0.00780 1.98428
A17 1.91555 0.00008 -0.00401 -0.00632 -0.01005 1.90550
A18 1.82938 -0.00009 0.00081 0.00300 0.00359 1.83297
A19 1.83243 0.00000 -0.00756 -0.00257 -0.01058 1.82185
A20 1.98833 0.00004 0.00226 -0.00182 0.00082 1.98915
A21 1.88921 -0.00004 0.00164 0.00269 0.00423 1.89344
A22 1.93217 -0.00002 0.00169 -0.00128 0.00052 1.93270
A23 1.91447 0.00006 0.00233 0.00104 0.00349 1.91796
A24 1.90521 -0.00005 -0.00045 0.00195 0.00141 1.90662
A25 1.88269 0.00002 -0.00320 0.00586 0.00198 1.88467
A26 1.92985 0.00005 -0.00004 0.00048 0.00045 1.93029
A27 1.92649 0.00001 0.00007 -0.00092 -0.00086 1.92563
A28 1.92495 -0.00004 0.00008 -0.00003 0.00004 1.92499
A29 1.89383 -0.00003 0.00004 0.00008 0.00012 1.89395
A30 1.89658 -0.00001 -0.00017 0.00026 0.00009 1.89667
A31 1.89124 0.00001 0.00002 0.00015 0.00017 1.89141
A32 1.89993 0.00000 -0.00015 -0.00069 -0.00084 1.89909
A33 1.98315 0.00004 -0.00012 -0.00101 -0.00113 1.98202
A34 1.89407 -0.00005 -0.00012 0.00123 0.00111 1.89518
A35 1.85522 -0.00000 0.00031 -0.00081 -0.00049 1.85473
A36 1.88817 0.00001 0.00030 0.00025 0.00054 1.88872
A37 1.94061 0.00000 -0.00019 0.00099 0.00080 1.94141
A38 1.91644 -0.00008 -0.00080 0.00216 0.00136 1.91779
A39 1.91450 0.00004 -0.00005 -0.00059 -0.00063 1.91387
D1 -0.35821 0.00004 0.03964 0.06627 0.10589 -0.25232
D2 1.72280 0.00007 0.04596 0.07723 0.12313 1.84594
D3 -2.46170 0.00001 0.04339 0.07783 0.12141 -2.34029
D4 -2.45187 -0.00003 0.03780 0.06672 0.10444 -2.34744
D5 -0.37086 0.00000 0.04413 0.07768 0.12168 -0.24918
D6 1.72782 -0.00006 0.04156 0.07828 0.11995 1.84777
D7 1.66779 0.00001 0.03959 0.06941 0.10882 1.77661
D8 -2.53438 0.00004 0.04592 0.08037 0.12606 -2.40832
D9 -0.43570 -0.00002 0.04335 0.08097 0.12434 -0.31137
D10 0.66641 0.00005 -0.00908 -0.04191 -0.05131 0.61510
D11 2.83519 0.00010 -0.00780 -0.04176 -0.04969 2.78550
D12 -1.37156 0.00008 -0.00841 -0.04623 -0.05468 -1.42624
D13 -1.10193 0.00004 0.00150 -0.00486 -0.00362 -1.10555
D14 3.08554 0.00004 0.00143 -0.00467 -0.00350 3.08204
D15 0.99620 0.00004 0.00131 -0.00425 -0.00319 0.99301
D16 3.13072 -0.00002 -0.00172 -0.01134 -0.01277 3.11795
D17 1.03501 -0.00003 -0.00179 -0.01115 -0.01265 1.02236
D18 -1.05433 -0.00002 -0.00191 -0.01072 -0.01234 -1.06667
D19 1.06318 0.00000 -0.00091 -0.00668 -0.00762 1.05556
D20 -1.03253 -0.00001 -0.00098 -0.00648 -0.00750 -1.04003
D21 -3.12187 0.00000 -0.00109 -0.00606 -0.00719 -3.12906
D22 -0.03574 -0.00005 -0.05266 -0.06430 -0.11692 -0.15267
D23 -2.20419 0.00004 -0.05719 -0.06779 -0.12491 -2.32909
D24 2.00800 0.00008 -0.05936 -0.07088 -0.13033 1.87767
D25 -2.11688 -0.00011 -0.06054 -0.07771 -0.13809 -2.25497
D26 1.99786 -0.00002 -0.06507 -0.08120 -0.14608 1.85178
D27 -0.07313 0.00002 -0.06724 -0.08429 -0.15151 -0.22464
D28 2.08323 -0.00007 -0.05928 -0.07701 -0.13640 1.94682
D29 -0.08522 0.00002 -0.06381 -0.08050 -0.14439 -0.22961
D30 -2.15621 0.00006 -0.06598 -0.08359 -0.14982 -2.30603
D31 0.42378 0.00008 0.04960 0.04206 0.09159 0.51536
D32 2.54049 0.00009 0.04785 0.03767 0.08554 2.62604
D33 -1.62001 0.00003 0.04998 0.04091 0.09097 -1.52904
D34 2.62068 0.00014 0.05427 0.04105 0.09519 2.71587
D35 -1.54579 0.00015 0.05252 0.03665 0.08915 -1.45664
D36 0.57689 0.00009 0.05465 0.03989 0.09458 0.67147
D37 -1.62501 -0.00001 0.05466 0.04313 0.09780 -1.52721
D38 0.49171 0.00000 0.05292 0.03873 0.09176 0.58346
D39 2.61439 -0.00006 0.05504 0.04197 0.09719 2.71157
D40 0.93921 0.00002 -0.00672 -0.00078 -0.00791 0.93130
D41 -1.13468 -0.00000 -0.00872 -0.00198 -0.01027 -1.14495
D42 3.06093 0.00004 -0.00617 0.00156 -0.00462 3.05631
D43 -0.69467 -0.00007 -0.02567 -0.00065 -0.02583 -0.72051
D44 -2.84782 -0.00012 -0.02462 0.00389 -0.02052 -2.86834
D45 1.33178 -0.00009 -0.02668 0.00160 -0.02489 1.30689
D46 -1.15277 -0.00003 -0.00905 0.00018 -0.00877 -1.16154
D47 3.06687 -0.00004 -0.00927 0.00229 -0.00689 3.05998
D48 0.89853 -0.00004 -0.00885 0.00078 -0.00797 0.89056
D49 0.90753 -0.00001 -0.01604 -0.00522 -0.02139 0.88614
D50 -1.15602 -0.00002 -0.01626 -0.00311 -0.01950 -1.17553
D51 2.95882 -0.00002 -0.01584 -0.00462 -0.02059 2.93824
D52 3.01662 0.00003 -0.01236 -0.00347 -0.01580 3.00082
D53 0.95307 0.00001 -0.01259 -0.00136 -0.01392 0.93915
D54 -1.21527 0.00002 -0.01216 -0.00287 -0.01500 -1.23027
D55 -1.13857 0.00003 -0.01719 -0.01028 -0.02746 -1.16603
D56 3.05547 0.00001 -0.01714 -0.00829 -0.02544 3.03004
D57 1.00438 0.00000 -0.01758 -0.00864 -0.02622 0.97816
Item Value Threshold Converged?
Maximum Force 0.000353 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.307545 0.001800 NO
RMS Displacement 0.078554 0.001200 NO
Predicted change in Energy=-3.409125D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.293090 -5.089328 1.797198
2 6 0 7.098987 -4.604717 3.249077
3 6 0 7.114831 -5.902321 4.080005
4 6 0 7.088373 -6.998336 3.006723
5 8 0 7.731380 -6.424371 1.909175
6 6 0 8.301354 -4.310042 0.978574
7 1 0 7.889799 -3.929705 3.555659
8 1 0 6.159113 -4.076644 3.375701
9 6 0 7.777923 -8.282937 3.421274
10 1 0 7.978800 -3.280861 0.854359
11 1 0 8.414935 -4.755940 -0.002698
12 1 0 9.268392 -4.313974 1.469845
13 1 0 6.332985 -5.084852 1.282255
14 8 0 6.099830 -6.026523 5.035819
15 1 0 8.837159 -8.091168 3.529035
16 8 0 7.659550 -9.310081 2.479440
17 1 0 7.387441 -8.589266 4.389703
18 1 0 6.043528 -7.213967 2.755942
19 1 0 6.755421 -9.585031 2.419945
20 1 0 8.037884 -5.975394 4.639999
21 1 0 5.254224 -5.896543 4.626968
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.542879 0.000000
3 C 2.429803 1.540932 0.000000
4 C 2.269179 2.405881 1.534237 0.000000
5 O 1.409601 2.346571 2.316284 1.395531 0.000000
6 C 1.514605 2.586059 3.682671 3.579335 2.379343
7 H 2.189286 1.083982 2.183284 3.218713 2.993220
8 H 2.191599 1.085476 2.177737 3.088034 3.183480
9 C 3.615498 3.744318 2.557529 1.515761 2.396431
10 H 2.151672 2.874254 4.245384 4.386930 3.324982
11 H 2.146930 3.511214 4.435417 3.980543 2.627958
12 H 2.147126 2.820730 3.738129 3.784214 2.647488
13 H 1.089490 2.164642 3.017772 2.684367 2.035398
14 O 3.576433 2.492448 1.399726 2.457411 3.549104
15 H 3.794002 3.905760 2.839196 2.127285 2.573890
16 O 4.291213 4.800732 3.804124 2.438941 2.942395
17 H 4.356552 4.154620 2.718437 2.129115 3.310299
18 H 2.644747 2.857510 2.149708 1.095942 2.046783
19 H 4.570367 5.060536 4.055531 2.673230 3.347112
20 H 3.069422 2.166783 1.082110 2.148388 2.784408
21 H 3.579968 2.640180 1.939344 2.683885 3.715010
6 7 8 9 10
6 C 0.000000
7 H 2.637310 0.000000
8 H 3.223336 1.746210 0.000000
9 C 4.693044 4.356743 4.507275 0.000000
10 H 1.085672 2.779558 3.209626 5.625848 0.000000
11 H 1.083799 3.690574 4.118708 4.956720 1.760858
12 H 1.084677 2.529586 3.654618 4.667145 1.763291
13 H 2.137061 2.987708 2.330072 4.109866 2.479149
14 O 4.924861 3.129139 2.561550 3.242554 5.343575
15 H 4.592260 4.268018 4.828234 1.081836 5.570433
16 O 5.259744 5.491786 5.517559 1.398602 6.252544
17 H 5.548224 4.760200 4.785472 1.088195 6.405273
18 H 4.085290 3.851576 3.200040 2.143242 4.778139
19 H 5.682691 5.878722 5.622400 1.934843 6.609862
20 H 4.030986 2.320036 2.955247 2.622523 4.647049
21 H 5.011264 3.458672 2.386739 3.676633 5.338322
11 12 13 14 15
11 H 0.000000
12 H 1.758439 0.000000
13 H 2.468562 3.040733 0.000000
14 O 5.688651 5.068411 3.876900 0.000000
15 H 4.875978 4.323589 4.511856 3.745147 0.000000
16 O 5.241357 5.344974 4.587548 4.444047 1.993530
17 H 5.919739 5.508327 4.800940 2.939908 1.757991
18 H 4.390394 4.523688 2.605508 2.571193 3.028453
19 H 5.651841 5.916228 4.660945 4.464927 2.792014
20 H 4.814963 3.784752 3.869650 1.978722 2.519837
21 H 5.720565 5.346541 3.606893 0.948211 4.342724
16 17 18 19 20
16 O 0.000000
17 H 2.059786 0.000000
18 H 2.661141 2.523236 0.000000
19 H 0.946882 2.295853 2.498325 0.000000
20 H 3.991402 2.705190 3.010181 4.427509 0.000000
21 H 4.695711 3.443495 2.420608 4.552964 2.784807
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.524035 0.484576 -0.410694
2 6 0 -1.491110 -0.974038 0.091140
3 6 0 0.002343 -1.241552 0.360406
4 6 0 0.685311 0.001619 -0.224369
5 8 0 -0.261221 1.016991 -0.080830
6 6 0 -2.598986 1.360200 0.199051
7 1 0 -2.083649 -1.102460 0.989708
8 1 0 -1.879376 -1.664647 -0.650862
9 6 0 1.981580 0.374678 0.467038
10 1 0 -3.586001 0.988230 -0.058098
11 1 0 -2.508456 2.376727 -0.165774
12 1 0 -2.504114 1.375050 1.279470
13 1 0 -1.627672 0.492422 -1.495215
14 8 0 0.505556 -2.447778 -0.140623
15 1 0 1.759838 0.687675 1.478587
16 8 0 2.649340 1.445001 -0.136778
17 1 0 2.615479 -0.508494 0.515472
18 1 0 0.881658 -0.177527 -1.287593
19 1 0 2.954071 1.186764 -0.995288
20 1 0 0.188030 -1.281134 1.425730
21 1 0 0.310171 -2.519219 -1.065731
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0464389 1.3175118 0.8609500
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3646720164 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.78D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999977 -0.002354 0.002184 -0.005920 Ang= -0.77 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749843891 A.U. after 12 cycles
NFock= 12 Conv=0.24D-08 -V/T= 2.0012
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 0.000056943 0.000798904 -0.000494641
2 6 -0.000134266 -0.000600444 -0.000268502
3 6 -0.000401716 0.000192605 0.000014883
4 6 0.000118163 -0.000379619 0.000104108
5 8 -0.000278384 -0.000269388 0.000763726
6 6 0.000104848 0.000204259 -0.000080957
7 1 -0.000054281 -0.000102659 -0.000126387
8 1 0.000092200 0.000017758 0.000137348
9 6 0.000092499 0.000084250 -0.000223871
10 1 0.000034346 0.000056493 -0.000010323
11 1 0.000033437 0.000003279 -0.000042511
12 1 0.000087931 0.000045543 -0.000021440
13 1 -0.000019911 -0.000028673 0.000147756
14 8 0.000078881 -0.000173080 -0.000052297
15 1 -0.000080252 0.000079576 0.000072645
16 8 -0.000067329 -0.000200420 0.000107763
17 1 -0.000019906 0.000004848 -0.000029370
18 1 0.000013710 -0.000025619 0.000005291
19 1 -0.000096275 -0.000044159 -0.000136471
20 1 -0.000060209 0.000340245 0.000182797
21 1 0.000499572 -0.000003698 -0.000049547
-------------------------------------------------------------------
Cartesian Forces: Max 0.000798904 RMS 0.000225754
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000478930 RMS 0.000159196
Search for a local minimum.
Step number 44 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 41 42 43 44
DE= -4.58D-05 DEPred=-3.41D-05 R= 1.34D+00
TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.0607D-01 1.8718D+00
Trust test= 1.34D+00 RLast= 6.24D-01 DXMaxT set to 1.06D-01
ITU= 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1
ITU= -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1
ITU= 1 0 1 0
Eigenvalues --- 0.00004 0.00250 0.00315 0.00349 0.00440
Eigenvalues --- 0.00594 0.03023 0.03240 0.04243 0.04424
Eigenvalues --- 0.05101 0.05192 0.05579 0.05612 0.05792
Eigenvalues --- 0.06174 0.06289 0.06413 0.06961 0.07249
Eigenvalues --- 0.08151 0.08642 0.08742 0.11731 0.12784
Eigenvalues --- 0.14245 0.14791 0.15882 0.16004 0.16052
Eigenvalues --- 0.16260 0.17131 0.17897 0.19878 0.23384
Eigenvalues --- 0.25426 0.26024 0.27766 0.29655 0.31078
Eigenvalues --- 0.32004 0.33405 0.33507 0.33702 0.33860
Eigenvalues --- 0.33891 0.33943 0.33988 0.34292 0.34703
Eigenvalues --- 0.35479 0.37403 0.41347 0.42838 0.44914
Eigenvalues --- 0.49798 0.57485
Eigenvalue 1 is 3.82D-05 Eigenvector:
D27 D30 D26 D29 D25
1 -0.24017 -0.23842 -0.23091 -0.22916 -0.21902
D28 D24 D8 D9 D2
1 -0.21727 -0.20881 0.20608 0.20440 0.20095
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37
RFO step: Lambda=-3.00767110D-05.
DidBck=T Rises=F RFO-DIIS coefs: 0.60233 -0.62554 0.70856 -0.63996 0.97222
RFO-DIIS coefs: -0.16169 0.11283 0.03125
Iteration 1 RMS(Cart)= 0.06541814 RMS(Int)= 0.00215595
Iteration 2 RMS(Cart)= 0.00280478 RMS(Int)= 0.00088347
Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00088347
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088347
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91562 -0.00026 -0.00546 -0.00088 -0.00629 2.90933
R2 2.66376 0.00047 -0.00064 0.00006 -0.00124 2.66252
R3 2.86219 0.00042 0.00041 -0.00029 0.00011 2.86230
R4 2.05884 -0.00005 0.00118 0.00017 0.00135 2.06019
R5 2.91194 -0.00002 -0.00106 -0.00032 -0.00064 2.91130
R6 2.04843 -0.00014 0.00024 0.00018 0.00042 2.04885
R7 2.05125 -0.00006 -0.00072 0.00000 -0.00071 2.05054
R8 2.89929 0.00013 0.00772 -0.00048 0.00754 2.90683
R9 2.64510 -0.00047 0.00041 0.00047 0.00087 2.64597
R10 2.04489 0.00002 -0.00021 -0.00005 -0.00026 2.04463
R11 2.63717 -0.00005 0.00148 -0.00030 0.00065 2.63782
R12 2.86437 -0.00007 0.00026 0.00011 0.00037 2.86474
R13 2.07103 -0.00001 -0.00126 -0.00001 -0.00128 2.06975
R14 2.05162 0.00004 0.00007 -0.00006 0.00001 2.05164
R15 2.04808 0.00004 0.00011 -0.00004 0.00007 2.04815
R16 2.04974 0.00007 0.00011 -0.00010 0.00001 2.04976
R17 2.04437 -0.00006 0.00009 -0.00012 -0.00002 2.04435
R18 2.64297 0.00021 -0.00027 -0.00022 -0.00049 2.64248
R19 2.05639 -0.00002 0.00034 0.00003 0.00037 2.05676
R20 1.79186 -0.00042 -0.00019 -0.00022 -0.00041 1.79145
R21 1.78935 0.00011 0.00049 -0.00030 0.00019 1.78954
A1 1.83573 -0.00046 -0.00971 0.00005 -0.00775 1.82798
A2 2.01612 0.00012 0.00256 -0.00049 0.00081 2.01693
A3 1.90987 -0.00003 0.00005 0.00120 0.00140 1.91127
A4 1.89996 0.00038 0.00362 -0.00086 0.00212 1.90208
A5 1.89172 -0.00002 0.00207 0.00009 0.00166 1.89338
A6 1.90611 -0.00002 0.00111 0.00002 0.00157 1.90768
A7 1.81485 0.00039 -0.00169 0.00091 0.00398 1.81884
A8 1.94976 -0.00018 -0.01041 -0.00155 -0.01327 1.93649
A9 1.95143 -0.00003 0.00995 0.00125 0.00989 1.96132
A10 1.94375 -0.00015 -0.00576 -0.00076 -0.00796 1.93580
A11 1.93442 -0.00010 0.00459 -0.00010 0.00336 1.93778
A12 1.87103 0.00006 0.00276 0.00023 0.00368 1.87471
A13 1.79688 -0.00001 0.00096 -0.00111 0.00390 1.80078
A14 2.02138 0.00019 -0.00378 0.00181 -0.00324 2.01813
A15 1.92271 -0.00015 0.00148 -0.00011 0.00033 1.92304
A16 1.98428 -0.00013 -0.00455 -0.00045 -0.00662 1.97766
A17 1.90550 0.00021 0.00893 0.00051 0.00848 1.91398
A18 1.83297 -0.00010 -0.00212 -0.00064 -0.00194 1.83104
A19 1.82185 -0.00026 0.00661 0.00123 0.01001 1.83186
A20 1.98915 0.00028 0.00049 -0.00008 -0.00107 1.98809
A21 1.89344 -0.00000 -0.00285 -0.00055 -0.00326 1.89017
A22 1.93270 0.00007 -0.00194 0.00091 -0.00173 1.93097
A23 1.91796 0.00009 -0.00144 -0.00094 -0.00293 1.91503
A24 1.90662 -0.00017 -0.00081 -0.00057 -0.00088 1.90574
A25 1.88467 0.00044 0.00080 -0.00062 0.00222 1.88689
A26 1.93029 0.00004 -0.00034 -0.00006 -0.00039 1.92990
A27 1.92563 0.00003 0.00061 -0.00003 0.00058 1.92621
A28 1.92499 0.00009 0.00028 -0.00010 0.00018 1.92517
A29 1.89395 -0.00003 -0.00007 -0.00001 -0.00008 1.89387
A30 1.89667 -0.00007 -0.00017 0.00012 -0.00004 1.89663
A31 1.89141 -0.00006 -0.00033 0.00008 -0.00025 1.89116
A32 1.89909 -0.00006 0.00119 -0.00028 0.00091 1.90000
A33 1.98202 0.00014 0.00047 0.00035 0.00083 1.98285
A34 1.89518 -0.00008 -0.00138 0.00055 -0.00084 1.89434
A35 1.85473 0.00006 0.00097 -0.00062 0.00036 1.85509
A36 1.88872 0.00002 -0.00041 -0.00008 -0.00049 1.88823
A37 1.94141 -0.00007 -0.00077 0.00002 -0.00075 1.94066
A38 1.91779 -0.00048 -0.00191 0.00092 -0.00099 1.91680
A39 1.91387 0.00018 0.00112 -0.00051 0.00062 1.91448
D1 -0.25232 0.00026 -0.08240 0.00050 -0.08179 -0.33411
D2 1.84594 0.00023 -0.09527 -0.00066 -0.09571 1.75023
D3 -2.34029 0.00016 -0.09234 -0.00058 -0.09344 -2.43373
D4 -2.34744 0.00004 -0.08156 0.00184 -0.07945 -2.42689
D5 -0.24918 0.00000 -0.09444 0.00068 -0.09337 -0.34255
D6 1.84777 -0.00007 -0.09151 0.00076 -0.09110 1.75667
D7 1.77661 -0.00001 -0.08503 0.00120 -0.08328 1.69333
D8 -2.40832 -0.00005 -0.09791 0.00004 -0.09720 -2.50552
D9 -0.31137 -0.00012 -0.09498 0.00013 -0.09493 -0.40630
D10 0.61510 -0.00015 0.03267 -0.00103 0.03291 0.64801
D11 2.78550 -0.00006 0.03194 -0.00207 0.03042 2.81593
D12 -1.42624 0.00013 0.03656 -0.00249 0.03447 -1.39177
D13 -1.10555 -0.00009 0.00145 -0.00168 0.00031 -1.10524
D14 3.08204 -0.00009 0.00137 -0.00161 0.00029 3.08233
D15 0.99301 -0.00009 0.00121 -0.00163 0.00012 0.99314
D16 3.11795 0.00015 0.00965 -0.00080 0.00819 3.12614
D17 1.02236 0.00014 0.00956 -0.00074 0.00817 1.03052
D18 -1.06667 0.00014 0.00940 -0.00075 0.00800 -1.05867
D19 1.05556 -0.00005 0.00436 -0.00042 0.00405 1.05961
D20 -1.04003 -0.00005 0.00427 -0.00036 0.00403 -1.03601
D21 -3.12906 -0.00005 0.00411 -0.00037 0.00386 -3.12520
D22 -0.15267 -0.00011 0.09703 -0.00013 0.09666 -0.05601
D23 -2.32909 -0.00005 0.10434 0.00015 0.10415 -2.22495
D24 1.87767 0.00006 0.10857 -0.00018 0.10864 1.98631
D25 -2.25497 -0.00005 0.11308 0.00156 0.11415 -2.14082
D26 1.85178 0.00000 0.12040 0.00185 0.12164 1.97342
D27 -0.22464 0.00012 0.12463 0.00152 0.12614 -0.09850
D28 1.94682 0.00004 0.11042 0.00183 0.11254 2.05936
D29 -0.22961 0.00010 0.11774 0.00212 0.12003 -0.10958
D30 -2.30603 0.00021 0.12197 0.00179 0.12452 -2.18150
D31 0.51536 -0.00007 -0.08176 -0.00002 -0.08158 0.43378
D32 2.62604 0.00000 -0.07935 0.00188 -0.07756 2.54848
D33 -1.52904 -0.00003 -0.08209 0.00070 -0.08177 -1.61081
D34 2.71587 0.00008 -0.08846 0.00119 -0.08686 2.62901
D35 -1.45664 0.00015 -0.08605 0.00309 -0.08284 -1.53948
D36 0.67147 0.00012 -0.08879 0.00190 -0.08705 0.58442
D37 -1.52721 0.00002 -0.08806 0.00045 -0.08772 -1.61493
D38 0.58346 0.00009 -0.08565 0.00235 -0.08369 0.49977
D39 2.71157 0.00006 -0.08839 0.00116 -0.08791 2.62367
D40 0.93130 0.00005 0.00260 0.00128 0.00542 0.93672
D41 -1.14495 0.00002 0.00767 0.00174 0.00788 -1.13707
D42 3.05631 -0.00010 0.00066 0.00179 0.00244 3.05875
D43 -0.72051 0.00005 0.03187 0.00042 0.03080 -0.68971
D44 -2.86834 -0.00016 0.02819 -0.00075 0.02682 -2.84152
D45 1.30689 -0.00005 0.03134 -0.00001 0.03094 1.33782
D46 -1.16154 0.00011 0.01251 -0.00173 0.01017 -1.15137
D47 3.05998 -0.00001 0.01018 -0.00099 0.00859 3.06857
D48 0.89056 0.00005 0.01190 -0.00168 0.00962 0.90018
D49 0.88614 0.00001 0.01992 0.00041 0.02105 0.90719
D50 -1.17553 -0.00011 0.01759 0.00116 0.01947 -1.15606
D51 2.93824 -0.00005 0.01931 0.00047 0.02050 2.95874
D52 3.00082 0.00005 0.01641 -0.00055 0.01574 3.01655
D53 0.93915 -0.00007 0.01408 0.00019 0.01416 0.95331
D54 -1.23027 -0.00001 0.01580 -0.00049 0.01519 -1.21508
D55 -1.16603 0.00008 0.02581 0.00227 0.02808 -1.13795
D56 3.03004 0.00004 0.02342 0.00282 0.02624 3.05628
D57 0.97816 0.00002 0.02374 0.00327 0.02701 1.00517
Item Value Threshold Converged?
Maximum Force 0.000479 0.000450 NO
RMS Force 0.000159 0.000300 YES
Maximum Displacement 0.255442 0.001800 NO
RMS Displacement 0.065272 0.001200 NO
Predicted change in Energy=-4.695070D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.286157 -5.087172 1.816662
2 6 0 7.161553 -4.608714 3.274661
3 6 0 7.082126 -5.910634 4.094488
4 6 0 7.085855 -7.005906 3.014440
5 8 0 7.718218 -6.424691 1.914089
6 6 0 8.264907 -4.314683 0.956710
7 1 0 8.024973 -4.020684 3.564881
8 1 0 6.281638 -3.994038 3.433919
9 6 0 7.799361 -8.276979 3.430862
10 1 0 7.947625 -3.281749 0.851450
11 1 0 8.330120 -4.756938 -0.030638
12 1 0 9.252932 -4.330543 1.404030
13 1 0 6.303700 -5.074880 1.344247
14 8 0 5.998813 -6.005862 4.976471
15 1 0 8.852013 -8.061806 3.557223
16 8 0 7.719492 -9.300695 2.481662
17 1 0 7.400750 -8.598836 4.391132
18 1 0 6.046908 -7.242682 2.761194
19 1 0 6.819459 -9.580102 2.388646
20 1 0 7.959588 -6.012447 4.719274
21 1 0 5.188813 -5.851958 4.508598
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539549 0.000000
3 C 2.430682 1.540592 0.000000
4 C 2.270756 2.412463 1.538226 0.000000
5 O 1.408945 2.336409 2.328736 1.395875 0.000000
6 C 1.514665 2.583939 3.713716 3.587074 2.380668
7 H 2.177043 1.084205 2.177466 3.177496 2.932313
8 H 2.195341 1.085099 2.179558 3.145485 3.206512
9 C 3.611633 3.726576 2.560159 1.515957 2.395445
10 H 2.151448 2.872403 4.263499 4.392097 3.325645
11 H 2.147424 3.508921 4.461522 3.984791 2.633968
12 H 2.147314 2.819664 3.801007 3.800949 2.645934
13 H 1.090205 2.163266 2.977962 2.670239 2.036558
14 O 3.533503 2.490009 1.400189 2.455874 3.536942
15 H 3.785486 3.855041 2.837022 2.128110 2.581768
16 O 4.287631 4.791121 3.807881 2.439550 2.931474
17 H 4.355779 4.150277 2.723224 2.128818 3.311108
18 H 2.659718 2.905834 2.150279 1.095266 2.044498
19 H 4.553174 5.061299 4.055106 2.662530 3.315055
20 H 3.120065 2.166618 1.081972 2.157969 2.845571
21 H 3.497180 2.638173 1.938959 2.676354 3.668432
6 7 8 9 10
6 C 0.000000
7 H 2.635633 0.000000
8 H 3.189473 1.748450 0.000000
9 C 4.694461 4.264377 4.543906 0.000000
10 H 1.085679 2.813310 3.154682 5.623849 0.000000
11 H 1.083835 3.682790 4.096517 4.965318 1.760841
12 H 1.084685 2.504630 3.614177 4.668542 1.763275
13 H 2.138788 3.000887 2.352751 4.104194 2.482066
14 O 4.914647 3.168413 2.550861 3.284639 5.313611
15 H 4.598728 4.124891 4.813395 1.081824 5.566693
16 O 5.242450 5.398630 5.579860 1.398340 6.239980
17 H 5.558416 4.693807 4.834546 1.088393 6.410915
18 H 4.092537 3.865219 3.325860 2.142269 4.790494
19 H 5.644856 5.808951 5.708411 1.935084 6.580652
20 H 4.139144 2.303045 2.922606 2.610323 4.734651
21 H 4.943832 3.505420 2.408541 3.722526 5.252785
11 12 13 14 15
11 H 0.000000
12 H 1.758314 0.000000
13 H 2.469367 3.042299 0.000000
14 O 5.662681 5.114521 3.762013 0.000000
15 H 4.905841 4.326581 4.506982 3.792351 0.000000
16 O 5.227834 5.311793 4.599532 4.476689 1.993560
17 H 5.930933 5.529167 4.785948 3.005257 1.757830
18 H 4.380218 4.538837 2.602508 2.537615 3.028736
19 H 5.603387 5.869338 4.653365 4.488373 2.793218
20 H 4.926994 3.936037 3.874507 1.977583 2.519258
21 H 5.627748 5.335739 3.443827 0.947994 4.382645
16 17 18 19 20
16 O 0.000000
17 H 2.059194 0.000000
18 H 2.666664 2.515699 0.000000
19 H 0.946984 2.304502 2.489811 0.000000
20 H 3.984612 2.666344 3.000983 4.411336 0.000000
21 H 4.733561 3.528711 2.392459 4.588274 2.783404
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.514887 0.476937 -0.400606
2 6 0 -1.491938 -0.943663 0.192337
3 6 0 0.006472 -1.257164 0.365276
4 6 0 0.695048 -0.014432 -0.224318
5 8 0 -0.245171 1.010116 -0.102838
6 6 0 -2.579490 1.399964 0.155136
7 1 0 -2.006281 -0.973977 1.146293
8 1 0 -1.969262 -1.670124 -0.457167
9 6 0 1.987472 0.360970 0.473418
10 1 0 -3.570672 1.020701 -0.073811
11 1 0 -2.482114 2.390074 -0.274864
12 1 0 -2.480054 1.483943 1.231984
13 1 0 -1.619335 0.417520 -1.484169
14 8 0 0.444212 -2.457407 -0.207725
15 1 0 1.761689 0.669854 1.485325
16 8 0 2.655387 1.434188 -0.124451
17 1 0 2.623616 -0.520859 0.521349
18 1 0 0.899723 -0.204623 -1.283347
19 1 0 2.943461 1.187312 -0.992117
20 1 0 0.250699 -1.344772 1.415676
21 1 0 0.197053 -2.485902 -1.122489
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0325156 1.3218974 0.8623572
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3517489545 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.77D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999978 0.002276 -0.001898 0.005856 Ang= 0.75 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749789220 A.U. after 11 cycles
NFock= 11 Conv=0.82D-08 -V/T= 2.0012
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 -0.000197115 -0.000233463 0.000068614
2 6 0.000088533 0.000436686 -0.000375058
3 6 -0.000179410 -0.000431946 -0.000364244
4 6 -0.000008510 0.000308791 -0.000194663
5 8 0.000561830 -0.000234293 0.000429850
6 6 -0.000101862 0.000102664 -0.000192112
7 1 -0.000293799 0.000200459 0.000070463
8 1 0.000298329 0.000222192 -0.000023412
9 6 -0.000191149 -0.000071125 -0.000112825
10 1 0.000033317 0.000055292 -0.000019924
11 1 -0.000004338 0.000027663 -0.000020086
12 1 -0.000027193 -0.000026465 0.000013993
13 1 0.000040968 0.000015007 0.000096851
14 8 0.000226369 -0.000375508 0.000287053
15 1 -0.000031809 0.000033562 -0.000018453
16 8 0.000020502 -0.000046234 0.000076608
17 1 -0.000025256 0.000017009 0.000043591
18 1 -0.000161800 0.000024250 0.000069886
19 1 -0.000050396 -0.000019902 -0.000040734
20 1 -0.000217153 0.000061108 0.000235513
21 1 0.000219941 -0.000065749 -0.000030911
-------------------------------------------------------------------
Cartesian Forces: Max 0.000561830 RMS 0.000193677
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000726755 RMS 0.000132555
Search for a local minimum.
Step number 45 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 38 39 41 42 43
44 45
DE= 5.47D-05 DEPred=-4.70D-05 R=-1.16D+00
Trust test=-1.16D+00 RLast= 5.17D-01 DXMaxT set to 5.30D-02
ITU= -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1
ITU= 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1
ITU= 1 1 0 1 0
Eigenvalues --- 0.00004 0.00247 0.00316 0.00342 0.00426
Eigenvalues --- 0.00736 0.02897 0.03246 0.04251 0.04413
Eigenvalues --- 0.05126 0.05217 0.05578 0.05621 0.05829
Eigenvalues --- 0.06174 0.06270 0.06322 0.07112 0.07373
Eigenvalues --- 0.08168 0.08478 0.08918 0.11688 0.13014
Eigenvalues --- 0.14252 0.14556 0.15822 0.16012 0.16054
Eigenvalues --- 0.16258 0.17092 0.17651 0.20349 0.23050
Eigenvalues --- 0.23921 0.26048 0.28307 0.29586 0.30250
Eigenvalues --- 0.32157 0.33391 0.33463 0.33516 0.33779
Eigenvalues --- 0.33861 0.33923 0.33977 0.34225 0.34659
Eigenvalues --- 0.35323 0.35720 0.39464 0.42787 0.43156
Eigenvalues --- 0.49002 0.58097
Eigenvalue 1 is 4.03D-05 Eigenvector:
D27 D30 D26 D29 D25
1 -0.24094 -0.23661 -0.23299 -0.22866 -0.22026
D28 D24 D8 D23 D9
1 -0.21593 -0.20922 0.20343 -0.20127 0.19953
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37
RFO step: Lambda=-7.04247886D-05.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 9
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.47832 0.00000 0.00000 0.52168 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.05790732 RMS(Int)= 0.00153683
Iteration 2 RMS(Cart)= 0.00220368 RMS(Int)= 0.00011338
Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00011338
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011338
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90933 0.00003 0.00299 0.00226 0.00516 2.91449
R2 2.66252 0.00019 0.00136 0.00064 0.00208 2.66460
R3 2.86230 0.00014 0.00024 0.00015 0.00038 2.86268
R4 2.06019 -0.00008 -0.00052 -0.00089 -0.00141 2.05878
R5 2.91130 0.00073 0.00185 -0.00042 0.00131 2.91261
R6 2.04885 -0.00011 -0.00064 0.00009 -0.00055 2.04830
R7 2.05054 -0.00012 0.00036 0.00018 0.00054 2.05108
R8 2.90683 -0.00023 -0.00404 -0.00272 -0.00674 2.90009
R9 2.64597 -0.00015 -0.00178 0.00039 -0.00140 2.64458
R10 2.04463 -0.00005 0.00013 0.00011 0.00024 2.04487
R11 2.63782 -0.00016 -0.00092 -0.00009 -0.00089 2.63693
R12 2.86474 -0.00007 -0.00060 -0.00005 -0.00065 2.86409
R13 2.06975 0.00013 0.00074 0.00065 0.00139 2.07115
R14 2.05164 0.00004 0.00006 0.00001 0.00007 2.05171
R15 2.04815 0.00001 0.00006 -0.00004 0.00001 2.04816
R16 2.04976 -0.00002 0.00007 -0.00001 0.00006 2.04982
R17 2.04435 -0.00003 -0.00034 0.00026 -0.00008 2.04427
R18 2.64248 0.00003 0.00058 0.00010 0.00068 2.64316
R19 2.05676 0.00004 -0.00024 -0.00010 -0.00034 2.05643
R20 1.79145 -0.00018 -0.00038 0.00037 -0.00001 1.79144
R21 1.78954 0.00006 -0.00004 0.00002 -0.00002 1.78952
A1 1.82798 0.00008 0.00146 0.00408 0.00524 1.83322
A2 2.01693 0.00000 0.00033 -0.00091 -0.00041 2.01651
A3 1.91127 -0.00003 -0.00178 0.00023 -0.00154 1.90973
A4 1.90208 0.00001 0.00090 -0.00142 -0.00041 1.90167
A5 1.89338 -0.00001 -0.00059 -0.00138 -0.00189 1.89149
A6 1.90768 -0.00004 -0.00030 -0.00054 -0.00091 1.90677
A7 1.81884 -0.00026 -0.00361 0.00130 -0.00301 1.81583
A8 1.93649 0.00018 0.00563 0.00477 0.01057 1.94706
A9 1.96132 0.00002 -0.00315 -0.00447 -0.00742 1.95390
A10 1.93580 0.00013 0.00351 0.00235 0.00607 1.94187
A11 1.93778 0.00018 0.00159 -0.00326 -0.00150 1.93628
A12 1.87471 -0.00023 -0.00368 -0.00057 -0.00434 1.87037
A13 1.80078 0.00002 -0.00277 -0.00087 -0.00410 1.79668
A14 2.01813 0.00031 0.00478 -0.00007 0.00487 2.02301
A15 1.92304 0.00002 -0.00197 0.00017 -0.00170 1.92134
A16 1.97766 -0.00025 0.00283 0.00228 0.00528 1.98294
A17 1.91398 0.00015 -0.00340 -0.00267 -0.00595 1.90803
A18 1.83104 -0.00023 0.00000 0.00093 0.00084 1.83187
A19 1.83186 0.00007 -0.00752 -0.00220 -0.00989 1.82197
A20 1.98809 0.00000 0.00244 -0.00036 0.00221 1.99030
A21 1.89017 -0.00003 0.00121 0.00094 0.00212 1.89230
A22 1.93097 -0.00005 0.00236 0.00038 0.00279 1.93376
A23 1.91503 0.00011 0.00213 0.00028 0.00244 1.91747
A24 1.90574 -0.00008 -0.00073 0.00089 0.00013 1.90587
A25 1.88689 -0.00001 -0.00546 0.00293 -0.00274 1.88415
A26 1.92990 0.00007 -0.00006 0.00036 0.00030 1.93020
A27 1.92621 0.00003 0.00021 -0.00044 -0.00023 1.92598
A28 1.92517 -0.00007 -0.00005 0.00002 -0.00002 1.92515
A29 1.89387 -0.00004 0.00002 -0.00002 -0.00000 1.89387
A30 1.89663 -0.00001 -0.00019 0.00001 -0.00018 1.89644
A31 1.89116 0.00001 0.00006 0.00007 0.00013 1.89129
A32 1.90000 -0.00006 -0.00020 -0.00035 -0.00055 1.89945
A33 1.98285 0.00012 0.00003 -0.00044 -0.00041 1.98244
A34 1.89434 -0.00006 -0.00025 0.00026 0.00001 1.89435
A35 1.85509 -0.00000 0.00038 -0.00014 0.00023 1.85532
A36 1.88823 0.00003 0.00028 0.00012 0.00040 1.88863
A37 1.94066 -0.00003 -0.00021 0.00054 0.00033 1.94099
A38 1.91680 -0.00023 -0.00098 0.00066 -0.00032 1.91649
A39 1.91448 0.00005 -0.00006 0.00005 -0.00001 1.91448
D1 -0.33411 -0.00001 0.02890 0.04073 0.06962 -0.26449
D2 1.75023 0.00008 0.03381 0.04669 0.08047 1.83070
D3 -2.43373 -0.00008 0.03087 0.04624 0.07719 -2.35655
D4 -2.42689 -0.00009 0.02655 0.04016 0.06668 -2.36021
D5 -0.34255 0.00000 0.03146 0.04612 0.07752 -0.26503
D6 1.75667 -0.00015 0.02852 0.04567 0.07424 1.83091
D7 1.69333 -0.00001 0.02815 0.04137 0.06946 1.76278
D8 -2.50552 0.00009 0.03306 0.04733 0.08030 -2.42522
D9 -0.40630 -0.00007 0.03012 0.04689 0.07702 -0.32928
D10 0.64801 0.00014 -0.00008 -0.02385 -0.02405 0.62395
D11 2.81593 0.00020 0.00169 -0.02329 -0.02164 2.79429
D12 -1.39177 0.00014 0.00150 -0.02555 -0.02406 -1.41584
D13 -1.10524 0.00008 0.00324 -0.00182 0.00132 -1.10392
D14 3.08233 0.00006 0.00311 -0.00174 0.00128 3.08361
D15 0.99314 0.00007 0.00293 -0.00156 0.00127 0.99441
D16 3.12614 -0.00003 0.00051 -0.00545 -0.00484 3.12130
D17 1.03052 -0.00005 0.00038 -0.00537 -0.00488 1.02565
D18 -1.05867 -0.00004 0.00020 -0.00519 -0.00488 -1.06356
D19 1.05961 0.00000 0.00086 -0.00264 -0.00178 1.05782
D20 -1.03601 -0.00001 0.00074 -0.00255 -0.00183 -1.03783
D21 -3.12520 -0.00000 0.00056 -0.00237 -0.00183 -3.12703
D22 -0.05601 -0.00004 -0.04436 -0.04115 -0.08551 -0.14151
D23 -2.22495 0.00007 -0.04883 -0.04334 -0.09214 -2.31709
D24 1.98631 0.00015 -0.05061 -0.04463 -0.09529 1.89103
D25 -2.14082 -0.00016 -0.05071 -0.04874 -0.09939 -2.24021
D26 1.97342 -0.00005 -0.05517 -0.05093 -0.10602 1.86740
D27 -0.09850 0.00003 -0.05695 -0.05222 -0.10917 -0.20767
D28 2.05936 -0.00007 -0.04945 -0.04743 -0.09693 1.96244
D29 -0.10958 0.00004 -0.05391 -0.04962 -0.10356 -0.21314
D30 -2.18150 0.00012 -0.05569 -0.05091 -0.10671 -2.28821
D31 0.43378 0.00013 0.04639 0.02873 0.07507 0.50886
D32 2.54848 0.00011 0.04560 0.02750 0.07310 2.62158
D33 -1.61081 -0.00001 0.04718 0.02909 0.07629 -1.53452
D34 2.62901 0.00038 0.05209 0.02940 0.08143 2.71044
D35 -1.53948 0.00036 0.05131 0.02816 0.07946 -1.46002
D36 0.58442 0.00023 0.05289 0.02975 0.08264 0.66707
D37 -1.61493 0.00003 0.05158 0.03020 0.08178 -1.53315
D38 0.49977 0.00002 0.05080 0.02896 0.07980 0.57957
D39 2.62367 -0.00011 0.05237 0.03055 0.08299 2.70666
D40 0.93672 0.00004 -0.00560 0.00026 -0.00551 0.93120
D41 -1.13707 -0.00003 -0.00777 -0.00030 -0.00789 -1.14496
D42 3.05875 0.00008 -0.00518 0.00111 -0.00408 3.05467
D43 -0.68971 -0.00016 -0.02915 -0.00358 -0.03256 -0.72227
D44 -2.84152 -0.00018 -0.02872 -0.00198 -0.03063 -2.87215
D45 1.33782 -0.00011 -0.03073 -0.00352 -0.03419 1.30363
D46 -1.15137 -0.00004 -0.01014 0.00037 -0.00974 -1.16111
D47 3.06857 -0.00008 -0.01050 0.00106 -0.00941 3.05917
D48 0.90018 -0.00008 -0.01006 0.00047 -0.00955 0.89063
D49 0.90719 0.00001 -0.01649 -0.00242 -0.01896 0.88823
D50 -1.15606 -0.00002 -0.01685 -0.00173 -0.01863 -1.17468
D51 2.95874 -0.00002 -0.01641 -0.00232 -0.01877 2.93996
D52 3.01655 0.00006 -0.01283 -0.00125 -0.01406 3.00249
D53 0.95331 0.00002 -0.01318 -0.00056 -0.01373 0.93958
D54 -1.21508 0.00003 -0.01274 -0.00115 -0.01388 -1.22896
D55 -1.13795 0.00002 -0.01831 0.00109 -0.01722 -1.15517
D56 3.05628 0.00002 -0.01833 0.00188 -0.01646 3.03982
D57 1.00517 -0.00000 -0.01878 0.00152 -0.01725 0.98792
Item Value Threshold Converged?
Maximum Force 0.000727 0.000450 NO
RMS Force 0.000133 0.000300 YES
Maximum Displacement 0.224172 0.001800 NO
RMS Displacement 0.058028 0.001200 NO
Predicted change in Energy=-4.661020D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.294367 -5.090094 1.799318
2 6 0 7.106489 -4.605293 3.251317
3 6 0 7.112016 -5.903218 4.082532
4 6 0 7.091252 -6.999260 3.008546
5 8 0 7.736950 -6.424008 1.913413
6 6 0 8.295669 -4.308225 0.974153
7 1 0 7.906346 -3.940167 3.555785
8 1 0 6.173953 -4.065353 3.381323
9 6 0 7.778774 -8.284295 3.424571
10 1 0 7.969799 -3.279774 0.852174
11 1 0 8.404279 -4.753558 -0.007984
12 1 0 9.265899 -4.309622 1.459193
13 1 0 6.331299 -5.090179 1.289986
14 8 0 6.089345 -6.027095 5.029770
15 1 0 8.837460 -8.093002 3.537904
16 8 0 7.664045 -9.310999 2.481659
17 1 0 7.383282 -8.591139 4.390824
18 1 0 6.047267 -7.215102 2.754126
19 1 0 6.758736 -9.579681 2.411037
20 1 0 8.029767 -5.976439 4.651135
21 1 0 5.248007 -5.895498 4.613218
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.542282 0.000000
3 C 2.430532 1.541284 0.000000
4 C 2.269009 2.406294 1.534661 0.000000
5 O 1.410044 2.344183 2.316644 1.395405 0.000000
6 C 1.514866 2.586092 3.688774 3.582044 2.381368
7 H 2.186785 1.083911 2.182199 3.212771 2.982541
8 H 2.192752 1.085385 2.179313 3.096483 3.187628
9 C 3.616493 3.743934 2.558712 1.515612 2.397085
10 H 2.151871 2.873707 4.248937 4.388207 3.326658
11 H 2.147440 3.511308 4.441168 3.983298 2.632013
12 H 2.147501 2.821734 3.749755 3.789951 2.648514
13 H 1.089459 2.163991 3.011456 2.678725 2.035587
14 O 3.572936 2.493792 1.399451 2.456475 3.547369
15 H 3.797535 3.904165 2.840586 2.127377 2.575972
16 O 4.291654 4.800721 3.805326 2.439230 2.943287
17 H 4.356734 4.154764 2.719108 2.128393 3.310454
18 H 2.642456 2.860114 2.149277 1.096003 2.046377
19 H 4.562619 5.056831 4.054021 2.669487 3.341079
20 H 3.075595 2.166096 1.082099 2.150598 2.789477
21 H 3.571316 2.640712 1.938097 2.681570 3.709866
6 7 8 9 10
6 C 0.000000
7 H 2.636638 0.000000
8 H 3.217939 1.745650 0.000000
9 C 4.699028 4.347982 4.514066 0.000000
10 H 1.085718 2.783821 3.199811 5.630183 0.000000
11 H 1.083841 3.689172 4.115262 4.963848 1.760876
12 H 1.084717 2.525981 3.648888 4.676781 1.763217
13 H 2.137745 2.989507 2.334249 4.105364 2.480712
14 O 4.926500 3.135186 2.563780 3.244347 5.341928
15 H 4.603356 4.255976 4.831226 1.081783 5.579708
16 O 5.263010 5.482545 5.526896 1.398702 6.254949
17 H 5.554227 4.754201 4.792109 1.088215 6.409107
18 H 4.083325 3.850199 3.214085 2.142612 4.774972
19 H 5.675830 5.867843 5.629497 1.935394 6.601936
20 H 4.046459 2.315476 2.951054 2.625578 4.659153
21 H 5.005044 3.465292 2.392566 3.677501 5.328754
11 12 13 14 15
11 H 0.000000
12 H 1.758430 0.000000
13 H 2.468863 3.041345 0.000000
14 O 5.688566 5.078309 3.862945 0.000000
15 H 4.890076 4.338036 4.511200 3.747768 0.000000
16 O 5.245621 5.350248 4.583844 4.444837 1.994009
17 H 5.926126 5.519973 4.793599 2.942251 1.757910
18 H 4.386793 4.525291 2.596089 2.567428 3.028232
19 H 5.643663 5.913154 4.647052 4.463935 2.793051
20 H 4.831468 3.807203 3.868795 1.977667 2.524181
21 H 5.711531 5.348489 3.586911 0.947990 4.343903
16 17 18 19 20
16 O 0.000000
17 H 2.059597 0.000000
18 H 2.661014 2.521348 0.000000
19 H 0.946975 2.299311 2.493017 0.000000
20 H 3.994956 2.705986 3.010521 4.429098 0.000000
21 H 4.695363 3.446061 2.415863 4.550287 2.783196
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.523675 0.482445 -0.408900
2 6 0 -1.490296 -0.972681 0.101125
3 6 0 0.004608 -1.243703 0.360676
4 6 0 0.685964 0.001862 -0.221996
5 8 0 -0.261555 1.015790 -0.076004
6 6 0 -2.602688 1.360202 0.191178
7 1 0 -2.074170 -1.090821 1.006662
8 1 0 -1.889354 -1.668231 -0.630328
9 6 0 1.983584 0.374764 0.466630
10 1 0 -3.588051 0.984221 -0.066663
11 1 0 -2.513354 2.374474 -0.180284
12 1 0 -2.511722 1.382802 1.271838
13 1 0 -1.621732 0.483809 -1.493936
14 8 0 0.505464 -2.446890 -0.149174
15 1 0 1.764725 0.684694 1.479694
16 8 0 2.649385 1.446698 -0.136722
17 1 0 2.618063 -0.508247 0.510697
18 1 0 0.880587 -0.175578 -1.285884
19 1 0 2.944159 1.193838 -1.000395
20 1 0 0.194411 -1.290808 1.424957
21 1 0 0.305103 -2.512259 -1.073439
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0468454 1.3164274 0.8605319
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3197488384 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.77D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999978 -0.002263 0.001733 -0.006057 Ang= -0.77 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749846980 A.U. after 11 cycles
NFock= 11 Conv=0.78D-08 -V/T= 2.0012
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 0.000044486 0.000266807 -0.000117204
2 6 -0.000062370 -0.000214919 -0.000005881
3 6 -0.000051728 0.000044501 -0.000050177
4 6 0.000074741 -0.000062832 0.000074782
5 8 -0.000131354 -0.000085642 0.000184767
6 6 0.000068712 0.000000938 -0.000000009
7 1 -0.000012159 -0.000022272 -0.000036504
8 1 -0.000024649 -0.000062961 0.000057987
9 6 -0.000017735 0.000027417 -0.000112633
10 1 0.000000197 0.000001317 0.000005867
11 1 0.000010617 -0.000000715 -0.000009854
12 1 0.000033402 0.000022465 -0.000009785
13 1 -0.000034154 0.000001321 0.000025296
14 8 -0.000043238 0.000040876 -0.000051904
15 1 -0.000031575 0.000007448 0.000004609
16 8 0.000002677 -0.000075559 0.000056378
17 1 0.000008436 0.000004553 -0.000011211
18 1 0.000014968 -0.000009577 0.000010707
19 1 -0.000012584 0.000013811 -0.000040669
20 1 0.000005641 0.000101677 0.000026148
21 1 0.000157669 0.000001346 -0.000000709
-------------------------------------------------------------------
Cartesian Forces: Max 0.000266807 RMS 0.000069576
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000145289 RMS 0.000047159
Search for a local minimum.
Step number 46 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 41 42 43 44 45
46
DE= -5.78D-05 DEPred=-4.66D-05 R= 1.24D+00
TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 8.9191D-02 1.3575D+00
Trust test= 1.24D+00 RLast= 4.52D-01 DXMaxT set to 8.92D-02
ITU= 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1
ITU= 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1
ITU= 1 1 1 0 1 0
Eigenvalues --- 0.00002 0.00236 0.00316 0.00332 0.00414
Eigenvalues --- 0.00693 0.02680 0.03261 0.04230 0.04416
Eigenvalues --- 0.05099 0.05216 0.05577 0.05619 0.05806
Eigenvalues --- 0.06145 0.06262 0.06354 0.06998 0.07265
Eigenvalues --- 0.07975 0.08355 0.08770 0.11715 0.12762
Eigenvalues --- 0.14296 0.14756 0.15769 0.16003 0.16046
Eigenvalues --- 0.16250 0.17156 0.17622 0.20163 0.23371
Eigenvalues --- 0.23815 0.25968 0.28275 0.29788 0.30502
Eigenvalues --- 0.31495 0.32899 0.33417 0.33541 0.33764
Eigenvalues --- 0.33888 0.33966 0.33991 0.34070 0.34678
Eigenvalues --- 0.34975 0.35443 0.39102 0.42691 0.43450
Eigenvalues --- 0.49112 0.55619
Eigenvalue 1 is 2.05D-05 Eigenvector:
D27 D30 D26 D29 D25
1 -0.23947 -0.23635 -0.23102 -0.22790 -0.21991
D28 D24 D8 D9 D2
1 -0.21679 -0.20900 0.20432 0.20200 0.20106
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37
RFO step: Lambda=-3.14284555D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 2.08727 1.54715 -0.73627 -2.00000 0.10185
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.08609034 RMS(Int)= 0.00350758
Iteration 2 RMS(Cart)= 0.00494184 RMS(Int)= 0.00099450
Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00099448
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099448
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91449 -0.00008 0.00431 0.00332 0.00714 2.92163
R2 2.66460 0.00011 0.00212 0.00111 0.00376 2.66835
R3 2.86268 0.00009 0.00073 0.00010 0.00082 2.86351
R4 2.05878 0.00002 -0.00138 -0.00066 -0.00204 2.05674
R5 2.91261 -0.00015 -0.00198 -0.00074 -0.00352 2.90909
R6 2.04830 -0.00003 -0.00054 -0.00017 -0.00072 2.04758
R7 2.05108 -0.00000 0.00055 0.00042 0.00097 2.05205
R8 2.90009 0.00002 -0.00371 -0.00444 -0.00804 2.89205
R9 2.64458 -0.00012 -0.00109 -0.00072 -0.00180 2.64277
R10 2.04487 0.00001 0.00031 0.00021 0.00051 2.04538
R11 2.63693 -0.00004 -0.00048 -0.00071 -0.00042 2.63651
R12 2.86409 -0.00003 -0.00046 -0.00017 -0.00063 2.86347
R13 2.07115 -0.00001 0.00066 0.00061 0.00127 2.07241
R14 2.05171 0.00000 0.00004 -0.00002 0.00002 2.05173
R15 2.04816 0.00001 0.00005 -0.00001 0.00005 2.04821
R16 2.04982 0.00003 0.00018 0.00009 0.00027 2.05009
R17 2.04427 -0.00003 -0.00012 -0.00009 -0.00021 2.04407
R18 2.64316 0.00004 0.00058 0.00024 0.00082 2.64398
R19 2.05643 -0.00001 -0.00027 -0.00020 -0.00047 2.05596
R20 1.79144 -0.00014 -0.00013 0.00004 -0.00009 1.79135
R21 1.78952 0.00001 0.00009 -0.00013 -0.00004 1.78948
A1 1.83322 -0.00012 0.00525 0.00394 0.00660 1.83982
A2 2.01651 0.00005 -0.00231 -0.00060 -0.00145 2.01506
A3 1.90973 -0.00002 0.00004 -0.00030 -0.00020 1.90953
A4 1.90167 0.00008 -0.00176 -0.00184 -0.00272 1.89895
A5 1.89149 -0.00001 -0.00113 -0.00087 -0.00125 1.89023
A6 1.90677 0.00001 0.00006 -0.00026 -0.00081 1.90595
A7 1.81583 0.00011 0.00268 -0.00175 -0.00471 1.81111
A8 1.94706 -0.00006 0.00621 0.00704 0.01482 1.96188
A9 1.95390 0.00001 -0.00663 -0.00475 -0.00986 1.94404
A10 1.94187 -0.00005 0.00378 0.00415 0.00978 1.95165
A11 1.93628 -0.00005 -0.00487 -0.00253 -0.00616 1.93012
A12 1.87037 0.00004 -0.00095 -0.00202 -0.00379 1.86657
A13 1.79668 0.00002 -0.00122 -0.00318 -0.00860 1.78808
A14 2.02301 -0.00003 -0.00050 0.00191 0.00294 2.02595
A15 1.92134 -0.00004 -0.00132 -0.00088 -0.00127 1.92007
A16 1.98294 0.00000 0.00377 0.00448 0.00993 1.99288
A17 1.90803 0.00005 -0.00404 -0.00403 -0.00709 1.90095
A18 1.83187 0.00001 0.00279 0.00120 0.00312 1.83500
A19 1.82197 -0.00008 -0.00599 -0.00556 -0.01348 1.80850
A20 1.99030 0.00012 0.00161 0.00109 0.00420 1.99449
A21 1.89230 -0.00002 0.00207 0.00196 0.00369 1.89598
A22 1.93376 0.00001 -0.00018 0.00087 0.00137 1.93514
A23 1.91747 0.00003 0.00202 0.00160 0.00402 1.92149
A24 1.90587 -0.00005 0.00042 -0.00002 -0.00002 1.90585
A25 1.88415 0.00010 0.00599 -0.00005 0.00340 1.88756
A26 1.93020 -0.00001 0.00013 -0.00018 -0.00005 1.93015
A27 1.92598 0.00001 -0.00034 -0.00031 -0.00065 1.92533
A28 1.92515 0.00005 0.00055 0.00030 0.00084 1.92599
A29 1.89387 0.00000 0.00002 0.00010 0.00012 1.89399
A30 1.89644 -0.00002 -0.00017 -0.00005 -0.00022 1.89622
A31 1.89129 -0.00002 -0.00019 0.00015 -0.00005 1.89124
A32 1.89945 -0.00001 0.00017 -0.00070 -0.00053 1.89892
A33 1.98244 0.00007 -0.00044 0.00015 -0.00029 1.98215
A34 1.89435 -0.00003 -0.00011 0.00039 0.00028 1.89463
A35 1.85532 -0.00001 0.00033 -0.00036 -0.00004 1.85528
A36 1.88863 0.00001 0.00024 0.00021 0.00045 1.88908
A37 1.94099 -0.00003 -0.00014 0.00028 0.00014 1.94113
A38 1.91649 -0.00013 -0.00053 -0.00016 -0.00068 1.91580
A39 1.91448 0.00003 0.00041 -0.00038 0.00003 1.91451
D1 -0.26449 0.00009 0.06931 0.05100 0.12003 -0.14446
D2 1.83070 0.00006 0.07848 0.05854 0.13665 1.96735
D3 -2.35655 0.00008 0.07708 0.05756 0.13519 -2.22136
D4 -2.36021 0.00004 0.06915 0.05088 0.11963 -2.24059
D5 -0.26503 0.00002 0.07831 0.05841 0.13625 -0.12878
D6 1.83091 0.00003 0.07692 0.05744 0.13478 1.96570
D7 1.76278 0.00001 0.07076 0.05192 0.12195 1.88473
D8 -2.42522 -0.00002 0.07993 0.05945 0.13858 -2.28664
D9 -0.32928 -0.00000 0.07853 0.05848 0.13711 -0.19217
D10 0.62395 -0.00006 -0.03874 -0.02388 -0.06373 0.56022
D11 2.79429 -0.00003 -0.03933 -0.02327 -0.06304 2.73124
D12 -1.41584 0.00003 -0.04092 -0.02513 -0.06627 -1.48211
D13 -1.10392 -0.00003 -0.00431 -0.00175 -0.00687 -1.11079
D14 3.08361 -0.00003 -0.00420 -0.00155 -0.00657 3.07704
D15 0.99441 -0.00003 -0.00409 -0.00173 -0.00663 0.98778
D16 3.12130 0.00003 -0.00830 -0.00507 -0.01242 3.10888
D17 1.02565 0.00004 -0.00818 -0.00488 -0.01212 1.01353
D18 -1.06356 0.00003 -0.00807 -0.00506 -0.01218 -1.07574
D19 1.05782 -0.00001 -0.00594 -0.00280 -0.00887 1.04895
D20 -1.03783 -0.00001 -0.00582 -0.00261 -0.00857 -1.04640
D21 -3.12703 -0.00001 -0.00571 -0.00278 -0.00863 -3.13567
D22 -0.14151 -0.00004 -0.07099 -0.05727 -0.12799 -0.26950
D23 -2.31709 -0.00004 -0.07456 -0.06175 -0.13596 -2.45305
D24 1.89103 0.00000 -0.07687 -0.06396 -0.14111 1.74992
D25 -2.24021 -0.00001 -0.08179 -0.06675 -0.14797 -2.38818
D26 1.86740 -0.00001 -0.08536 -0.07123 -0.15594 1.71145
D27 -0.20767 0.00003 -0.08767 -0.07344 -0.16109 -0.36876
D28 1.96244 0.00001 -0.07990 -0.06526 -0.14551 1.81692
D29 -0.21314 0.00001 -0.08348 -0.06974 -0.15348 -0.36662
D30 -2.28821 0.00005 -0.08579 -0.07195 -0.15863 -2.44684
D31 0.50886 -0.00001 0.05062 0.04591 0.09606 0.60492
D32 2.62158 0.00001 0.04724 0.04385 0.09104 2.71262
D33 -1.53452 0.00001 0.05035 0.04598 0.09658 -1.43794
D34 2.71044 -0.00003 0.05142 0.04874 0.09959 2.81004
D35 -1.46002 -0.00001 0.04803 0.04668 0.09457 -1.36545
D36 0.66707 -0.00002 0.05114 0.04882 0.10011 0.76718
D37 -1.53315 0.00001 0.05457 0.05030 0.10485 -1.42830
D38 0.57957 0.00003 0.05119 0.04824 0.09983 0.67940
D39 2.70666 0.00003 0.05430 0.05038 0.10536 2.81202
D40 0.93120 0.00002 -0.00808 -0.00495 -0.01457 0.91663
D41 -1.14496 0.00001 -0.00906 -0.00568 -0.01316 -1.15811
D42 3.05467 -0.00005 -0.00801 -0.00401 -0.01206 3.04261
D43 -0.72227 0.00003 -0.00849 -0.01415 -0.02081 -0.74309
D44 -2.87215 -0.00006 -0.00656 -0.01250 -0.01829 -2.89044
D45 1.30363 -0.00001 -0.00830 -0.01408 -0.02181 1.28182
D46 -1.16111 0.00002 -0.00228 -0.00206 -0.00390 -1.16501
D47 3.05917 0.00000 -0.00254 -0.00122 -0.00332 3.05585
D48 0.89063 0.00001 -0.00196 -0.00199 -0.00351 0.88712
D49 0.88823 0.00001 -0.00902 -0.00784 -0.01741 0.87082
D50 -1.17468 -0.00002 -0.00927 -0.00700 -0.01682 -1.19150
D51 2.93996 -0.00001 -0.00870 -0.00776 -0.01701 2.92295
D52 3.00249 0.00001 -0.00634 -0.00531 -0.01154 2.99096
D53 0.93958 -0.00002 -0.00659 -0.00447 -0.01095 0.92863
D54 -1.22896 -0.00001 -0.00602 -0.00524 -0.01114 -1.24010
D55 -1.15517 0.00003 -0.00037 -0.00552 -0.00589 -1.16106
D56 3.03982 0.00001 -0.00055 -0.00449 -0.00504 3.03478
D57 0.98792 0.00003 -0.00095 -0.00468 -0.00563 0.98229
Item Value Threshold Converged?
Maximum Force 0.000145 0.000450 YES
RMS Force 0.000047 0.000300 YES
Maximum Displacement 0.361236 0.001800 NO
RMS Displacement 0.086206 0.001200 NO
Predicted change in Energy=-3.598917D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.295520 -5.092291 1.771653
2 6 0 7.019920 -4.609875 3.214437
3 6 0 7.152627 -5.889287 4.060201
4 6 0 7.087915 -6.992699 3.001694
5 8 0 7.731892 -6.429073 1.899809
6 6 0 8.344943 -4.306727 1.011561
7 1 0 7.715188 -3.842403 3.533229
8 1 0 6.022124 -4.191836 3.308362
9 6 0 7.755465 -8.289623 3.412107
10 1 0 8.023198 -3.279826 0.867476
11 1 0 8.517898 -4.752940 0.039065
12 1 0 9.282426 -4.303114 1.557486
13 1 0 6.366022 -5.088967 1.205444
14 8 0 6.228896 -6.037671 5.099668
15 1 0 8.820607 -8.121657 3.497411
16 8 0 7.593938 -9.321137 2.480729
17 1 0 7.377083 -8.579369 4.390141
18 1 0 6.035467 -7.188455 2.763524
19 1 0 6.682012 -9.572723 2.438146
20 1 0 8.123234 -5.918215 4.538336
21 1 0 5.348624 -5.934110 4.763522
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.546062 0.000000
3 C 2.427565 1.539423 0.000000
4 C 2.273247 2.393268 1.530407 0.000000
5 O 1.412031 2.354705 2.300915 1.395181 0.000000
6 C 1.515302 2.588484 3.635975 3.571442 2.381002
7 H 2.200339 1.083531 2.187214 3.255820 3.059281
8 H 2.189482 1.085898 2.173623 3.012439 3.148422
9 C 3.622923 3.757745 2.558330 1.515280 2.397759
10 H 2.152227 2.878163 4.214340 4.383499 3.326909
11 H 2.147376 3.513885 4.395995 3.979766 2.624803
12 H 2.148596 2.821085 3.649050 3.759718 2.653496
13 H 1.088380 2.166371 3.067392 2.715112 2.035590
14 O 3.620375 2.493675 1.398496 2.459977 3.556865
15 H 3.805415 3.956660 2.842950 2.126617 2.569527
16 O 4.298253 4.802480 3.803562 2.439075 2.953055
17 H 4.361519 4.155326 2.719520 2.128128 3.309293
18 H 2.639213 2.796703 2.148780 1.096673 2.049518
19 H 4.571091 5.034548 4.052190 2.671866 3.357766
20 H 3.003630 2.163739 1.082371 2.141885 2.715870
21 H 3.667471 2.635620 1.936775 2.692542 3.758432
6 7 8 9 10
6 C 0.000000
7 H 2.640265 0.000000
8 H 3.268637 1.743311 0.000000
9 C 4.687598 4.449052 4.450516 0.000000
10 H 1.085728 2.741824 3.285420 5.625379 0.000000
11 H 1.083867 3.699000 4.151147 4.946397 1.760982
12 H 1.084861 2.563601 3.702367 4.654404 1.763204
13 H 2.136731 2.965258 2.312007 4.128451 2.476580
14 O 4.917971 3.079285 2.580433 3.201494 5.360660
15 H 4.578143 4.419869 4.828119 1.081673 5.567381
16 O 5.278899 5.580232 5.428196 1.399135 6.267718
17 H 5.532362 4.825709 4.717691 1.087969 6.396232
18 H 4.087471 3.822300 3.045776 2.142807 4.777390
19 H 5.703613 5.924798 5.490599 1.935781 6.623167
20 H 3.883837 2.342165 2.984607 2.650891 4.521759
21 H 5.069864 3.389614 2.367829 3.628725 5.420124
11 12 13 14 15
11 H 0.000000
12 H 1.758536 0.000000
13 H 2.470612 3.040874 0.000000
14 O 5.700856 4.987964 4.010464 0.000000
15 H 4.837358 4.307882 4.524964 3.691502 0.000000
16 O 5.261544 5.374377 4.587525 4.416258 1.994270
17 H 5.905495 5.471802 4.831920 2.877845 1.757904
18 H 4.417790 4.508044 2.635285 2.611376 3.027616
19 H 5.688266 5.941927 4.660844 4.448102 2.793067
20 H 4.664446 3.582979 3.857928 1.979364 2.534760
21 H 5.810331 5.330442 3.795956 0.947943 4.294538
16 17 18 19 20
16 O 0.000000
17 H 2.059879 0.000000
18 H 2.656527 2.525957 0.000000
19 H 0.946951 2.297860 2.491711 0.000000
20 H 4.011706 2.767751 3.020304 4.454588 0.000000
21 H 4.660958 3.354319 2.458684 4.519381 2.783778
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.533117 0.503104 -0.423558
2 6 0 -1.485438 -0.992220 -0.033638
3 6 0 -0.013406 -1.223268 0.353093
4 6 0 0.677902 0.013040 -0.226372
5 8 0 -0.270052 1.024295 -0.067385
6 6 0 -2.609567 1.320709 0.261217
7 1 0 -2.158047 -1.227895 0.782508
8 1 0 -1.765333 -1.628148 -0.868161
9 6 0 1.978148 0.379005 0.460291
10 1 0 -3.596078 0.964515 -0.019367
11 1 0 -2.526892 2.363762 -0.021577
12 1 0 -2.508817 1.249857 1.339063
13 1 0 -1.647767 0.592105 -1.502217
14 8 0 0.546537 -2.437547 -0.056516
15 1 0 1.761206 0.695611 1.471584
16 8 0 2.651983 1.443430 -0.148415
17 1 0 2.605842 -0.508319 0.508584
18 1 0 0.869227 -0.159830 -1.292300
19 1 0 2.949114 1.182699 -1.008908
20 1 0 0.092729 -1.212132 1.430190
21 1 0 0.409938 -2.555872 -0.987073
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0622626 1.3121843 0.8613828
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.4754104270 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.84D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 0.999988 -0.002835 0.001934 -0.003360 Ang= -0.55 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749834574 A.U. after 12 cycles
NFock= 12 Conv=0.24D-08 -V/T= 2.0012
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 0.000130706 0.000791609 -0.000125239
2 6 0.000138116 -0.000716321 0.000151996
3 6 -0.000164579 0.000534016 0.000399948
4 6 0.000403819 -0.000608570 0.000421710
5 8 -0.000967089 0.000060324 -0.000260670
6 6 0.000169352 0.000033367 0.000247233
7 1 0.000415494 -0.000178442 -0.000242223
8 1 -0.000292253 -0.000369123 0.000137675
9 6 0.000208801 0.000119325 -0.000044636
10 1 0.000004660 -0.000013981 -0.000018830
11 1 0.000019099 -0.000035230 0.000021118
12 1 0.000051338 0.000047693 -0.000035940
13 1 -0.000059074 -0.000002512 -0.000084939
14 8 -0.000353066 0.000348449 -0.000446971
15 1 0.000008609 -0.000033411 0.000053894
16 8 -0.000019893 -0.000012111 -0.000007459
17 1 0.000028834 -0.000021893 -0.000036720
18 1 0.000158092 -0.000032913 -0.000033877
19 1 0.000004145 0.000006078 -0.000021610
20 1 0.000101811 0.000034840 -0.000135918
21 1 0.000013079 0.000048808 0.000061454
-------------------------------------------------------------------
Cartesian Forces: Max 0.000967089 RMS 0.000270110
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000724696 RMS 0.000164781
Search for a local minimum.
Step number 47 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 46 47
DE= 1.24D-05 DEPred=-3.60D-05 R=-3.45D-01
Trust test=-3.45D-01 RLast= 6.76D-01 DXMaxT set to 5.00D-02
ITU= -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1
ITU= -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1 1
ITU= 1 1 1 1 0 1 0
Eigenvalues --- 0.00024 0.00230 0.00317 0.00325 0.00412
Eigenvalues --- 0.00905 0.02638 0.03305 0.04217 0.04427
Eigenvalues --- 0.05047 0.05199 0.05574 0.05591 0.05660
Eigenvalues --- 0.06029 0.06234 0.06332 0.06921 0.07253
Eigenvalues --- 0.07976 0.08459 0.08682 0.11710 0.12582
Eigenvalues --- 0.14282 0.14798 0.15743 0.15941 0.16060
Eigenvalues --- 0.16252 0.17131 0.17426 0.19535 0.23139
Eigenvalues --- 0.23557 0.25870 0.28241 0.29638 0.30404
Eigenvalues --- 0.31040 0.32863 0.33417 0.33491 0.33761
Eigenvalues --- 0.33865 0.33931 0.33984 0.34082 0.34680
Eigenvalues --- 0.35021 0.35467 0.38726 0.42506 0.43239
Eigenvalues --- 0.48962 0.53673
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38
RFO step: Lambda=-8.33941202D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
RFO-DIIS uses 7 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 19 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.46179 0.17094 0.00000 0.36727 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.04598906 RMS(Int)= 0.00096350
Iteration 2 RMS(Cart)= 0.00139604 RMS(Int)= 0.00011898
Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00011898
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92163 -0.00037 -0.00343 -0.00097 -0.00431 2.91732
R2 2.66835 0.00014 -0.00233 0.00077 -0.00161 2.66674
R3 2.86351 0.00008 -0.00062 0.00054 -0.00009 2.86342
R4 2.05674 0.00009 0.00112 -0.00005 0.00107 2.05780
R5 2.90909 -0.00072 0.00165 -0.00114 0.00060 2.90969
R6 2.04758 0.00007 0.00044 -0.00012 0.00032 2.04790
R7 2.05205 0.00014 -0.00046 -0.00001 -0.00047 2.05158
R8 2.89205 0.00027 0.00403 0.00102 0.00500 2.89705
R9 2.64277 -0.00010 0.00116 -0.00036 0.00081 2.64358
R10 2.04538 0.00003 -0.00027 0.00005 -0.00022 2.04516
R11 2.63651 0.00020 0.00032 -0.00007 0.00015 2.63666
R12 2.86347 0.00004 0.00044 -0.00020 0.00024 2.86371
R13 2.07241 -0.00014 -0.00072 -0.00006 -0.00079 2.07162
R14 2.05173 -0.00001 -0.00004 0.00005 0.00000 2.05173
R15 2.04821 -0.00000 -0.00006 0.00006 0.00000 2.04821
R16 2.05009 0.00003 -0.00017 0.00010 -0.00007 2.05001
R17 2.04407 0.00001 0.00015 -0.00009 0.00006 2.04412
R18 2.64398 0.00003 -0.00051 0.00000 -0.00051 2.64348
R19 2.05596 -0.00004 0.00024 0.00005 0.00028 2.05625
R20 1.79135 -0.00003 0.00020 -0.00037 -0.00017 1.79118
R21 1.78948 -0.00000 -0.00004 0.00014 0.00010 1.78958
A1 1.83982 -0.00031 -0.00263 -0.00096 -0.00325 1.83658
A2 2.01506 0.00000 0.00064 -0.00046 0.00001 2.01507
A3 1.90953 0.00006 0.00016 0.00056 0.00069 1.91021
A4 1.89895 0.00019 0.00084 -0.00005 0.00066 1.89961
A5 1.89023 0.00000 0.00076 0.00019 0.00086 1.89109
A6 1.90595 0.00005 0.00020 0.00069 0.00097 1.90692
A7 1.81111 0.00050 0.00218 0.00250 0.00538 1.81649
A8 1.96188 -0.00034 -0.00698 -0.00206 -0.00921 1.95267
A9 1.94404 -0.00004 0.00440 0.00121 0.00539 1.94943
A10 1.95165 -0.00016 -0.00457 -0.00056 -0.00536 1.94629
A11 1.93012 -0.00031 0.00263 -0.00156 0.00089 1.93101
A12 1.86657 0.00032 0.00229 0.00044 0.00284 1.86941
A13 1.78808 0.00001 0.00470 0.00056 0.00571 1.79379
A14 2.02595 -0.00026 -0.00218 -0.00104 -0.00341 2.02254
A15 1.92007 -0.00010 0.00119 -0.00080 0.00029 1.92036
A16 1.99288 0.00021 -0.00485 -0.00055 -0.00555 1.98733
A17 1.90095 -0.00011 0.00288 0.00195 0.00470 1.90565
A18 1.83500 0.00022 -0.00128 0.00005 -0.00113 1.83387
A19 1.80850 -0.00021 0.00721 0.00127 0.00866 1.81716
A20 1.99449 0.00019 -0.00268 0.00089 -0.00195 1.99254
A21 1.89598 -0.00004 -0.00157 -0.00109 -0.00260 1.89338
A22 1.93514 0.00015 -0.00113 -0.00022 -0.00143 1.93370
A23 1.92149 -0.00013 -0.00198 -0.00047 -0.00247 1.91902
A24 1.90585 0.00002 0.00028 -0.00037 -0.00006 1.90580
A25 1.88756 0.00024 -0.00164 0.00330 0.00199 1.88954
A26 1.93015 0.00001 0.00006 -0.00006 0.00000 1.93015
A27 1.92533 -0.00005 0.00022 0.00005 0.00027 1.92560
A28 1.92599 0.00011 -0.00051 0.00042 -0.00010 1.92589
A29 1.89399 0.00001 -0.00003 -0.00005 -0.00008 1.89391
A30 1.89622 -0.00004 0.00020 -0.00016 0.00004 1.89626
A31 1.89124 -0.00004 0.00007 -0.00021 -0.00014 1.89110
A32 1.89892 0.00006 0.00015 0.00035 0.00050 1.89942
A33 1.98215 -0.00007 0.00000 0.00055 0.00055 1.98270
A34 1.89463 0.00004 0.00015 -0.00055 -0.00040 1.89424
A35 1.85528 0.00000 -0.00020 0.00020 -0.00000 1.85528
A36 1.88908 -0.00004 -0.00021 -0.00018 -0.00039 1.88868
A37 1.94113 0.00001 0.00008 -0.00035 -0.00027 1.94085
A38 1.91580 0.00008 0.00085 -0.00101 -0.00016 1.91565
A39 1.91451 0.00002 -0.00024 0.00046 0.00022 1.91473
D1 -0.14446 0.00011 -0.06013 0.00146 -0.05865 -0.20311
D2 1.96735 0.00005 -0.06795 0.00125 -0.06665 1.90070
D3 -2.22136 0.00020 -0.06679 0.00125 -0.06561 -2.28697
D4 -2.24059 0.00009 -0.05969 0.00247 -0.05718 -2.29777
D5 -0.12878 0.00003 -0.06751 0.00227 -0.06518 -0.19396
D6 1.96570 0.00017 -0.06635 0.00226 -0.06414 1.90155
D7 1.88473 -0.00002 -0.06056 0.00144 -0.05904 1.82570
D8 -2.28664 -0.00008 -0.06838 0.00124 -0.06704 -2.35368
D9 -0.19217 0.00007 -0.06722 0.00123 -0.06600 -0.25817
D10 0.56022 -0.00021 0.03105 -0.00568 0.02547 0.58569
D11 2.73124 -0.00028 0.03071 -0.00683 0.02390 2.75514
D12 -1.48211 -0.00012 0.03185 -0.00592 0.02592 -1.45618
D13 -1.11079 -0.00015 0.00310 -0.00198 0.00123 -1.10956
D14 3.07704 -0.00014 0.00296 -0.00191 0.00116 3.07820
D15 0.98778 -0.00013 0.00306 -0.00195 0.00122 0.98900
D16 3.10888 0.00010 0.00545 -0.00042 0.00491 3.11379
D17 1.01353 0.00012 0.00531 -0.00036 0.00483 1.01836
D18 -1.07574 0.00013 0.00541 -0.00039 0.00489 -1.07084
D19 1.04895 -0.00003 0.00394 -0.00102 0.00294 1.05189
D20 -1.04640 -0.00002 0.00380 -0.00096 0.00286 -1.04354
D21 -3.13567 -0.00001 0.00390 -0.00099 0.00292 -3.13274
D22 -0.26950 0.00005 0.06479 0.00327 0.06810 -0.20140
D23 -2.45305 -0.00007 0.06877 0.00419 0.07296 -2.38010
D24 1.74992 -0.00011 0.07104 0.00545 0.07656 1.82647
D25 -2.38818 0.00023 0.07422 0.00450 0.07868 -2.30950
D26 1.71145 0.00011 0.07820 0.00542 0.08354 1.79499
D27 -0.36876 0.00007 0.08047 0.00668 0.08714 -0.28163
D28 1.81692 0.00013 0.07258 0.00535 0.07801 1.89493
D29 -0.36662 0.00001 0.07656 0.00627 0.08286 -0.28376
D30 -2.44684 -0.00003 0.07883 0.00753 0.08646 -2.36038
D31 0.60492 -0.00031 -0.04931 -0.00723 -0.05647 0.54845
D32 2.71262 -0.00016 -0.04736 -0.00616 -0.05350 2.65912
D33 -1.43794 -0.00003 -0.04996 -0.00685 -0.05683 -1.49477
D34 2.81004 -0.00049 -0.05161 -0.00846 -0.05999 2.75004
D35 -1.36545 -0.00035 -0.04966 -0.00739 -0.05703 -1.42247
D36 0.76718 -0.00022 -0.05226 -0.00808 -0.06035 0.70682
D37 -1.42830 -0.00016 -0.05425 -0.00741 -0.06164 -1.48994
D38 0.67940 -0.00001 -0.05230 -0.00633 -0.05867 0.62073
D39 2.81202 0.00012 -0.05490 -0.00702 -0.06200 2.75003
D40 0.91663 0.00000 0.00788 -0.00078 0.00726 0.92389
D41 -1.15811 0.00002 0.00708 -0.00028 0.00662 -1.15150
D42 3.04261 -0.00012 0.00709 -0.00241 0.00469 3.04730
D43 -0.74309 0.00031 0.01185 0.00776 0.01939 -0.72370
D44 -2.89044 0.00014 0.01124 0.00603 0.01718 -2.87326
D45 1.28182 0.00010 0.01293 0.00696 0.01982 1.30164
D46 -1.16501 0.00006 0.00194 0.00186 0.00377 -1.16124
D47 3.05585 0.00005 0.00208 0.00104 0.00309 3.05894
D48 0.88712 0.00007 0.00186 0.00152 0.00336 0.89047
D49 0.87082 0.00002 0.00860 0.00391 0.01255 0.88337
D50 -1.19150 0.00001 0.00874 0.00309 0.01187 -1.17963
D51 2.92295 0.00002 0.00852 0.00357 0.01214 2.93509
D52 2.99096 -0.00004 0.00559 0.00294 0.00852 2.99947
D53 0.92863 -0.00004 0.00574 0.00211 0.00784 0.93647
D54 -1.24010 -0.00003 0.00552 0.00260 0.00811 -1.23200
D55 -1.16106 0.00002 -0.00082 0.01506 0.01424 -1.14682
D56 3.03478 -0.00002 -0.00088 0.01418 0.01330 3.04808
D57 0.98229 0.00003 -0.00056 0.01447 0.01391 0.99621
Item Value Threshold Converged?
Maximum Force 0.000725 0.000450 NO
RMS Force 0.000165 0.000300 YES
Maximum Displacement 0.193900 0.001800 NO
RMS Displacement 0.045907 0.001200 NO
Predicted change in Energy=-4.623776D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.291189 -5.090044 1.785095
2 6 0 7.064441 -4.607267 3.233807
3 6 0 7.129895 -5.896674 4.072825
4 6 0 7.086887 -6.997459 3.006675
5 8 0 7.723980 -6.427972 1.903705
6 6 0 8.321324 -4.310972 0.992711
7 1 0 7.817796 -3.892643 3.543930
8 1 0 6.099118 -4.124121 3.349358
9 6 0 7.771111 -8.285768 3.417233
10 1 0 8.002495 -3.281612 0.860138
11 1 0 8.460136 -4.756938 0.014643
12 1 0 9.275713 -4.314810 1.508427
13 1 0 6.343967 -5.082444 1.247963
14 8 0 6.152041 -6.030438 5.064235
15 1 0 8.832673 -8.101829 3.513856
16 8 0 7.634760 -9.315529 2.480306
17 1 0 7.387980 -8.585909 4.390439
18 1 0 6.038189 -7.207228 2.765828
19 1 0 6.725511 -9.573039 2.418896
20 1 0 8.073810 -5.948533 4.599710
21 1 0 5.291987 -5.910771 4.684221
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.543780 0.000000
3 C 2.431127 1.539742 0.000000
4 C 2.274254 2.401064 1.533053 0.000000
5 O 1.411180 2.349283 2.310908 1.395259 0.000000
6 C 1.515257 2.586515 3.663476 3.577303 2.380844
7 H 2.191936 1.083700 2.183821 3.234617 3.021098
8 H 2.191109 1.085648 2.174362 3.057644 3.168252
9 C 3.620340 3.750253 2.559049 1.515409 2.396747
10 H 2.152191 2.876041 4.233359 4.387878 3.326587
11 H 2.147532 3.511891 4.420110 3.982211 2.627324
12 H 2.148457 2.819963 3.699049 3.772574 2.651334
13 H 1.088943 2.165283 3.043106 2.704123 2.035898
14 O 3.596492 2.491657 1.398923 2.458173 3.552179
15 H 3.799426 3.926453 2.841585 2.127119 2.573632
16 O 4.296054 4.802161 3.805203 2.439401 2.945914
17 H 4.360993 4.155967 2.720197 2.128058 3.309597
18 H 2.648455 2.834077 2.148864 1.096256 2.047532
19 H 4.562778 5.043594 4.051502 2.666400 3.339732
20 H 3.044924 2.164142 1.082254 2.147562 2.760559
21 H 3.615983 2.635226 1.936985 2.686394 3.730062
6 7 8 9 10
6 C 0.000000
7 H 2.633868 0.000000
8 H 3.244518 1.745077 0.000000
9 C 4.688288 4.395200 4.485474 0.000000
10 H 1.085730 2.758661 3.244824 5.624398 0.000000
11 H 1.083868 3.689915 4.134633 4.950254 1.760932
12 H 1.084821 2.539098 3.676431 4.655736 1.763196
13 H 2.137817 2.976451 2.322540 4.123562 2.478733
14 O 4.923379 3.107448 2.564692 3.228082 5.353004
15 H 4.581293 4.329910 4.829238 1.081703 5.564701
16 O 5.265918 5.529239 5.483079 1.398867 6.258460
17 H 5.539925 4.788325 4.759471 1.088119 6.401267
18 H 4.092059 3.841733 3.138434 2.142569 4.785458
19 H 5.680666 5.892850 5.563167 1.935723 6.606244
20 H 3.969045 2.325274 2.965007 2.636769 4.593686
21 H 5.036217 3.428238 2.371801 3.659498 5.374285
11 12 13 14 15
11 H 0.000000
12 H 1.758418 0.000000
13 H 2.470871 3.041749 0.000000
14 O 5.696269 5.034330 3.936935 0.000000
15 H 4.855056 4.308079 4.521572 3.725603 0.000000
16 O 5.247998 5.352052 4.593889 4.434744 1.994063
17 H 5.912539 5.487423 4.820724 2.917529 1.757801
18 H 4.408941 4.519812 2.629091 2.584660 3.028035
19 H 5.655456 5.914512 4.656404 4.458329 2.793480
20 H 4.753103 3.697250 3.869971 1.978810 2.528168
21 H 5.759640 5.338805 3.687907 0.947853 4.325152
16 17 18 19 20
16 O 0.000000
17 H 2.059576 0.000000
18 H 2.659980 2.522313 0.000000
19 H 0.947004 2.302232 2.487938 0.000000
20 H 4.002662 2.733114 3.015161 4.439697 0.000000
21 H 4.683823 3.411138 2.432663 4.538600 2.783363
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.529021 0.492987 -0.417979
2 6 0 -1.489672 -0.981053 0.039089
3 6 0 -0.004854 -1.234722 0.358108
4 6 0 0.683779 0.004503 -0.225292
5 8 0 -0.263315 1.019057 -0.082318
6 6 0 -2.600910 1.346895 0.228473
7 1 0 -2.117237 -1.151990 0.905892
8 1 0 -1.833490 -1.652599 -0.741582
9 6 0 1.979835 0.377142 0.465970
10 1 0 -3.589367 0.982979 -0.034826
11 1 0 -2.513414 2.375334 -0.102325
12 1 0 -2.499739 1.325657 1.308358
13 1 0 -1.641321 0.534079 -1.500336
14 8 0 0.521142 -2.445345 -0.105256
15 1 0 1.758265 0.692698 1.476620
16 8 0 2.651183 1.444213 -0.140232
17 1 0 2.611509 -0.507406 0.516624
18 1 0 0.881238 -0.175790 -1.288439
19 1 0 2.942081 1.188814 -1.004504
20 1 0 0.145986 -1.254090 1.429624
21 1 0 0.348461 -2.535595 -1.032867
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0507717 1.3157721 0.8609360
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3662707072 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.80D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999995 0.001798 -0.001102 0.002353 Ang= 0.36 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749867089 A.U. after 11 cycles
NFock= 11 Conv=0.39D-08 -V/T= 2.0012
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 0.000035795 0.000019814 0.000048482
2 6 -0.000111698 0.000015817 0.000001913
3 6 0.000145002 -0.000011761 0.000019633
4 6 -0.000057052 0.000105139 0.000003256
5 8 -0.000049698 -0.000034702 -0.000019950
6 6 0.000010665 -0.000003971 0.000024257
7 1 0.000034288 -0.000009236 0.000005482
8 1 -0.000038723 -0.000001841 -0.000030567
9 6 0.000009341 -0.000002827 0.000049599
10 1 -0.000000567 0.000000043 -0.000006566
11 1 -0.000000106 -0.000003789 0.000007849
12 1 -0.000009727 -0.000004338 0.000004760
13 1 0.000009979 0.000006099 -0.000035015
14 8 0.000032392 0.000007363 -0.000074144
15 1 0.000002038 -0.000007349 -0.000004787
16 8 -0.000009302 0.000019065 -0.000020037
17 1 -0.000002757 -0.000011944 0.000003572
18 1 0.000002500 -0.000029050 0.000008875
19 1 0.000023085 0.000007938 0.000016366
20 1 0.000013733 -0.000061626 -0.000014858
21 1 -0.000039188 0.000001156 0.000011881
-------------------------------------------------------------------
Cartesian Forces: Max 0.000145002 RMS 0.000035788
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000081451 RMS 0.000018889
Search for a local minimum.
Step number 48 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 42 44 46 47 48
DE= -3.25D-05 DEPred=-4.62D-05 R= 7.03D-01
TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4090D-02 1.0771D+00
Trust test= 7.03D-01 RLast= 3.59D-01 DXMaxT set to 8.41D-02
ITU= 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1 1
ITU= 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1 1
ITU= 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00016 0.00228 0.00316 0.00346 0.00415
Eigenvalues --- 0.00692 0.02581 0.03393 0.04225 0.04422
Eigenvalues --- 0.05157 0.05187 0.05576 0.05607 0.05755
Eigenvalues --- 0.06117 0.06249 0.06414 0.06947 0.07285
Eigenvalues --- 0.08083 0.08399 0.08716 0.11711 0.12593
Eigenvalues --- 0.14283 0.14815 0.15761 0.16009 0.16056
Eigenvalues --- 0.16237 0.17131 0.17921 0.19899 0.23288
Eigenvalues --- 0.24236 0.25976 0.28006 0.29837 0.30695
Eigenvalues --- 0.31073 0.32967 0.33416 0.33479 0.33759
Eigenvalues --- 0.33867 0.33942 0.34001 0.34146 0.34715
Eigenvalues --- 0.35233 0.35516 0.39405 0.42956 0.43529
Eigenvalues --- 0.49274 0.54522
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39
RFO step: Lambda=-1.56148200D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
RFO-DIIS uses 5 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.56213 0.22027 -0.13767 0.37046 -0.01520
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.02010275 RMS(Int)= 0.00032388
Iteration 2 RMS(Cart)= 0.00026985 RMS(Int)= 0.00026564
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026564
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91732 -0.00002 -0.00160 -0.00020 -0.00173 2.91559
R2 2.66674 -0.00000 -0.00087 0.00022 -0.00083 2.66591
R3 2.86342 -0.00002 -0.00028 0.00011 -0.00016 2.86326
R4 2.05780 0.00001 0.00050 -0.00002 0.00048 2.05828
R5 2.90969 0.00001 0.00003 0.00039 0.00063 2.91032
R6 2.04790 0.00002 0.00022 0.00001 0.00023 2.04812
R7 2.05158 0.00003 -0.00021 0.00002 -0.00019 2.05139
R8 2.89705 -0.00008 0.00207 -0.00031 0.00180 2.89885
R9 2.64358 -0.00004 0.00055 -0.00012 0.00043 2.64401
R10 2.04516 0.00001 -0.00010 -0.00001 -0.00012 2.04505
R11 2.63666 -0.00002 0.00035 -0.00007 0.00011 2.63677
R12 2.86371 0.00002 0.00027 -0.00001 0.00026 2.86396
R13 2.07162 0.00000 -0.00045 0.00008 -0.00037 2.07125
R14 2.05173 0.00000 -0.00003 0.00004 0.00000 2.05174
R15 2.04821 -0.00001 -0.00001 -0.00001 -0.00002 2.04819
R16 2.05001 -0.00001 -0.00005 -0.00002 -0.00007 2.04994
R17 2.04412 0.00000 0.00005 -0.00000 0.00005 2.04417
R18 2.64348 -0.00002 -0.00021 -0.00001 -0.00021 2.64326
R19 2.05625 0.00001 0.00010 0.00004 0.00014 2.05638
R20 1.79118 0.00003 0.00009 -0.00000 0.00009 1.79127
R21 1.78958 -0.00003 -0.00002 0.00001 -0.00001 1.78957
A1 1.83658 0.00000 -0.00200 0.00000 -0.00137 1.83521
A2 2.01507 -0.00002 0.00047 -0.00012 -0.00003 2.01504
A3 1.91021 0.00002 0.00031 0.00013 0.00046 1.91067
A4 1.89961 0.00000 0.00048 0.00007 0.00035 1.89996
A5 1.89109 -0.00001 0.00059 -0.00000 0.00041 1.89151
A6 1.90692 0.00000 0.00010 -0.00008 0.00017 1.90709
A7 1.81649 -0.00002 -0.00020 -0.00003 0.00122 1.81771
A8 1.95267 -0.00001 -0.00315 -0.00016 -0.00372 1.94895
A9 1.94943 0.00000 0.00257 0.00003 0.00221 1.95164
A10 1.94629 -0.00002 -0.00206 0.00009 -0.00244 1.94384
A11 1.93101 0.00003 0.00153 0.00019 0.00139 1.93241
A12 1.86941 0.00001 0.00118 -0.00011 0.00129 1.87070
A13 1.79379 0.00001 0.00089 -0.00004 0.00204 1.79583
A14 2.02254 -0.00002 -0.00093 0.00034 -0.00100 2.02154
A15 1.92036 0.00003 0.00076 0.00033 0.00081 1.92117
A16 1.98733 -0.00002 -0.00171 -0.00033 -0.00252 1.98481
A17 1.90565 -0.00002 0.00172 0.00014 0.00159 1.90724
A18 1.83387 0.00001 -0.00051 -0.00040 -0.00067 1.83320
A19 1.81716 0.00000 0.00281 0.00009 0.00350 1.82066
A20 1.99254 -0.00004 -0.00086 0.00004 -0.00125 1.99129
A21 1.89338 0.00002 -0.00047 -0.00021 -0.00061 1.89277
A22 1.93370 0.00000 -0.00069 0.00023 -0.00068 1.93303
A23 1.91902 0.00001 -0.00071 0.00011 -0.00072 1.91830
A24 1.90580 0.00000 -0.00003 -0.00024 -0.00014 1.90566
A25 1.88954 -0.00000 -0.00060 -0.00001 0.00004 1.88959
A26 1.93015 0.00001 -0.00010 0.00021 0.00011 1.93026
A27 1.92560 -0.00001 0.00011 -0.00004 0.00007 1.92567
A28 1.92589 -0.00001 -0.00013 -0.00010 -0.00024 1.92566
A29 1.89391 0.00000 0.00001 -0.00003 -0.00003 1.89388
A30 1.89626 0.00000 0.00010 0.00000 0.00010 1.89636
A31 1.89110 0.00001 0.00002 -0.00004 -0.00002 1.89109
A32 1.89942 0.00001 0.00010 0.00005 0.00015 1.89957
A33 1.98270 -0.00003 -0.00002 -0.00001 -0.00003 1.98267
A34 1.89424 0.00002 0.00010 -0.00002 0.00007 1.89431
A35 1.85528 -0.00000 -0.00007 -0.00001 -0.00008 1.85520
A36 1.88868 -0.00000 -0.00008 -0.00000 -0.00008 1.88860
A37 1.94085 0.00001 -0.00004 0.00001 -0.00003 1.94082
A38 1.91565 0.00005 0.00032 -0.00000 0.00032 1.91596
A39 1.91473 -0.00002 -0.00009 0.00002 -0.00007 1.91466
D1 -0.20311 0.00003 -0.02641 0.00014 -0.02622 -0.22933
D2 1.90070 -0.00001 -0.03059 0.00015 -0.03036 1.87035
D3 -2.28697 0.00000 -0.02953 -0.00008 -0.02975 -2.31673
D4 -2.29777 0.00003 -0.02589 0.00012 -0.02567 -2.32344
D5 -0.19396 -0.00000 -0.03007 0.00013 -0.02981 -0.22377
D6 1.90155 0.00001 -0.02900 -0.00010 -0.02921 1.87235
D7 1.82570 0.00003 -0.02663 0.00021 -0.02624 1.79946
D8 -2.35368 -0.00001 -0.03081 0.00022 -0.03038 -2.38405
D9 -0.25817 0.00001 -0.02974 -0.00001 -0.02978 -0.28794
D10 0.58569 -0.00002 0.01176 -0.00013 0.01198 0.59766
D11 2.75514 -0.00003 0.01140 -0.00023 0.01131 2.76646
D12 -1.45618 -0.00004 0.01214 -0.00029 0.01195 -1.44424
D13 -1.10956 -0.00001 0.00049 -0.00022 0.00046 -1.10910
D14 3.07820 -0.00001 0.00047 -0.00028 0.00038 3.07858
D15 0.98900 -0.00001 0.00046 -0.00014 0.00050 0.98950
D16 3.11379 -0.00000 0.00240 -0.00019 0.00198 3.11577
D17 1.01836 -0.00000 0.00238 -0.00026 0.00190 1.02026
D18 -1.07084 -0.00000 0.00236 -0.00012 0.00202 -1.06882
D19 1.05189 0.00000 0.00134 -0.00019 0.00118 1.05307
D20 -1.04354 0.00000 0.00132 -0.00026 0.00110 -1.04244
D21 -3.13274 0.00001 0.00131 -0.00012 0.00122 -3.13152
D22 -0.20140 -0.00003 0.02988 -0.00011 0.02969 -0.17171
D23 -2.38010 -0.00001 0.03196 0.00013 0.03198 -2.34811
D24 1.82647 -0.00003 0.03269 0.00017 0.03293 1.85940
D25 -2.30950 -0.00000 0.03479 0.00005 0.03469 -2.27481
D26 1.79499 0.00002 0.03687 0.00028 0.03697 1.83196
D27 -0.28163 -0.00000 0.03760 0.00032 0.03792 -0.24371
D28 1.89493 -0.00003 0.03365 0.00000 0.03374 1.92868
D29 -0.28376 -0.00000 0.03573 0.00024 0.03603 -0.24773
D30 -2.36038 -0.00003 0.03646 0.00028 0.03697 -2.32340
D31 0.54845 0.00003 -0.02409 0.00008 -0.02391 0.52453
D32 2.65912 0.00002 -0.02353 0.00044 -0.02310 2.63602
D33 -1.49477 0.00001 -0.02448 -0.00000 -0.02457 -1.51934
D34 2.75004 0.00000 -0.02565 0.00028 -0.02523 2.72481
D35 -1.42247 -0.00001 -0.02510 0.00064 -0.02442 -1.44689
D36 0.70682 -0.00002 -0.02604 0.00019 -0.02589 0.68093
D37 -1.48994 -0.00000 -0.02621 -0.00033 -0.02656 -1.51649
D38 0.62073 -0.00002 -0.02565 0.00003 -0.02574 0.59499
D39 2.75003 -0.00002 -0.02660 -0.00042 -0.02721 2.72281
D40 0.92389 -0.00002 0.00203 0.00065 0.00312 0.92702
D41 -1.15150 -0.00000 0.00289 0.00070 0.00315 -1.14835
D42 3.04730 0.00002 0.00206 0.00098 0.00304 3.05034
D43 -0.72370 -0.00001 0.00807 0.00001 0.00762 -0.71608
D44 -2.87326 0.00003 0.00775 -0.00022 0.00733 -2.86593
D45 1.30164 0.00002 0.00868 -0.00013 0.00842 1.31006
D46 -1.16124 0.00000 0.00281 -0.00038 0.00228 -1.15896
D47 3.05894 0.00002 0.00284 -0.00038 0.00230 3.06124
D48 0.89047 0.00001 0.00283 -0.00037 0.00231 0.89278
D49 0.88337 -0.00001 0.00535 -0.00008 0.00546 0.88883
D50 -1.17963 -0.00000 0.00538 -0.00008 0.00548 -1.17415
D51 2.93509 -0.00000 0.00537 -0.00007 0.00549 2.94058
D52 2.99947 -0.00000 0.00402 0.00005 0.00403 3.00351
D53 0.93647 0.00001 0.00404 0.00004 0.00405 0.94052
D54 -1.23200 0.00001 0.00404 0.00006 0.00406 -1.22793
D55 -1.14682 -0.00001 0.00159 -0.00001 0.00158 -1.14524
D56 3.04808 -0.00000 0.00152 -0.00005 0.00147 3.04955
D57 0.99621 -0.00000 0.00167 -0.00004 0.00163 0.99783
Item Value Threshold Converged?
Maximum Force 0.000081 0.000450 YES
RMS Force 0.000019 0.000300 YES
Maximum Displacement 0.083724 0.001800 NO
RMS Displacement 0.020094 0.001200 NO
Predicted change in Energy=-1.453232D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.289585 -5.089137 1.791240
2 6 0 7.084204 -4.606520 3.242214
3 6 0 7.120104 -5.899769 4.077709
4 6 0 7.086201 -6.999141 3.008410
5 8 0 7.721311 -6.427332 1.905423
6 6 0 8.310405 -4.312274 0.984919
7 1 0 7.862100 -3.916735 3.548383
8 1 0 6.134832 -4.095060 3.366773
9 6 0 7.777206 -8.283748 3.419718
10 1 0 7.992495 -3.281992 0.857383
11 1 0 8.434388 -4.757987 0.004760
12 1 0 9.271828 -4.319056 1.487288
13 1 0 6.334929 -5.079889 1.266933
14 8 0 6.119651 -6.026837 5.047538
15 1 0 8.837038 -8.092933 3.522097
16 8 0 7.652586 -9.312286 2.479986
17 1 0 7.391268 -8.588676 4.390404
18 1 0 6.039315 -7.214952 2.765913
19 1 0 6.745221 -9.574844 2.412486
20 1 0 8.051452 -5.962538 4.625242
21 1 0 5.268879 -5.900293 4.649181
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.542864 0.000000
3 C 2.431829 1.540076 0.000000
4 C 2.273980 2.404019 1.534004 0.000000
5 O 1.410741 2.346972 2.314865 1.395318 0.000000
6 C 1.515171 2.585640 3.674549 3.579448 2.380720
7 H 2.188573 1.083820 2.182469 3.224100 3.003704
8 H 2.191791 1.085547 2.175585 3.076884 3.176783
9 C 3.618736 3.746167 2.558924 1.515545 2.396350
10 H 2.152196 2.875203 4.240793 4.389247 3.326424
11 H 2.147497 3.510990 4.429438 3.982749 2.628252
12 H 2.148185 2.819238 3.720061 3.778046 2.650239
13 H 1.089197 2.165001 3.031364 2.698274 2.036008
14 O 3.584899 2.491356 1.399150 2.457160 3.549451
15 H 3.796481 3.912269 2.840165 2.127366 2.575405
16 O 4.294314 4.800864 3.805460 2.439398 2.942415
17 H 4.360363 4.155743 2.720575 2.128285 3.309905
18 H 2.651839 2.850013 2.149098 1.096061 2.046924
19 H 4.561123 5.048525 4.052120 2.665640 3.334171
20 H 3.061836 2.164976 1.082193 2.149511 2.778928
21 H 3.592917 2.636059 1.937425 2.683702 3.717580
6 7 8 9 10
6 C 0.000000
7 H 2.632257 0.000000
8 H 3.233191 1.745920 0.000000
9 C 4.688833 4.369733 4.499478 0.000000
10 H 1.085732 2.767920 3.226303 5.624009 0.000000
11 H 1.083856 3.686798 4.126810 4.952253 1.760908
12 H 1.084784 2.529289 3.663793 4.656926 1.763229
13 H 2.138053 2.981643 2.327929 4.120601 2.479454
14 O 4.923820 3.120277 2.560657 3.238972 5.347815
15 H 4.583449 4.288570 4.827943 1.081728 5.564092
16 O 5.260045 5.504302 5.505399 1.398755 6.254025
17 H 5.543443 4.770506 4.776928 1.088192 6.403485
18 H 4.093327 3.848772 3.178661 2.142440 4.788066
19 H 5.672952 5.878085 5.595648 1.935571 6.601063
20 H 4.005294 2.319654 2.957136 2.629927 4.624453
21 H 5.019910 3.445440 2.377670 3.672076 5.352693
11 12 13 14 15
11 H 0.000000
12 H 1.758368 0.000000
13 H 2.470714 3.041841 0.000000
14 O 5.691889 5.052535 3.903335 0.000000
15 H 4.863708 4.309483 4.519375 3.738973 0.000000
16 O 5.242099 5.342260 4.595748 4.442566 1.993927
17 H 5.915755 5.494929 4.814926 2.934597 1.757831
18 H 4.404204 4.524404 2.625418 2.573691 3.028187
19 H 5.643805 5.904493 4.656742 4.463540 2.793384
20 H 4.790244 3.746613 3.873469 1.978465 2.524413
21 H 5.735500 5.340550 3.639935 0.947899 4.337021
16 17 18 19 20
16 O 0.000000
17 H 2.059513 0.000000
18 H 2.661429 2.520688 0.000000
19 H 0.946997 2.302621 2.488434 0.000000
20 H 3.997753 2.718013 3.012365 4.432976 0.000000
21 H 4.693523 3.434954 2.422520 4.548045 2.783372
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.526771 0.488796 -0.415066
2 6 0 -1.490938 -0.975137 0.070778
3 6 0 -0.001520 -1.239423 0.359957
4 6 0 0.686081 0.000705 -0.225241
5 8 0 -0.260166 1.016916 -0.087971
6 6 0 -2.596966 1.357620 0.213878
7 1 0 -2.096865 -1.117216 0.958095
8 1 0 -1.862935 -1.660217 -0.684666
9 6 0 1.980751 0.375211 0.467907
10 1 0 -3.586170 0.990576 -0.042185
11 1 0 -2.507350 2.379059 -0.137368
12 1 0 -2.495776 1.357736 1.293932
13 1 0 -1.637966 0.509233 -1.498380
14 8 0 0.508691 -2.448049 -0.126383
15 1 0 1.757573 0.689490 1.478627
16 8 0 2.650682 1.444015 -0.136549
17 1 0 2.614144 -0.508199 0.518525
18 1 0 0.885944 -0.182243 -1.287283
19 1 0 2.941795 1.190331 -1.001246
20 1 0 0.169395 -1.272089 1.428068
21 1 0 0.320738 -2.526143 -1.052174
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0465087 1.3173345 0.8610507
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3496644619 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.79D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999999 0.000725 -0.000495 0.001127 Ang= 0.16 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749856456 A.U. after 10 cycles
NFock= 10 Conv=0.86D-08 -V/T= 2.0012
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 -0.000001852 -0.000120559 0.000029917
2 6 -0.000061270 0.000134983 -0.000038512
3 6 0.000033797 -0.000139667 -0.000107542
4 6 -0.000090863 0.000155100 -0.000103536
5 8 0.000192860 -0.000057730 0.000103090
6 6 -0.000026992 -0.000010592 -0.000061082
7 1 -0.000106347 0.000052850 0.000052777
8 1 0.000066971 0.000068394 -0.000016981
9 6 -0.000048455 -0.000032985 -0.000001397
10 1 -0.000000441 0.000001831 0.000005196
11 1 -0.000000675 0.000008354 -0.000007781
12 1 -0.000008223 -0.000008737 0.000008867
13 1 0.000013176 0.000005561 0.000017482
14 8 0.000069419 -0.000072645 0.000078994
15 1 -0.000006159 0.000009419 -0.000010616
16 8 -0.000006154 -0.000005378 0.000010451
17 1 -0.000006796 0.000006021 0.000005814
18 1 -0.000042191 0.000008280 0.000007988
19 1 0.000005036 0.000000055 0.000002051
20 1 -0.000021133 0.000011894 0.000028038
21 1 0.000046290 -0.000014448 -0.000003217
-------------------------------------------------------------------
Cartesian Forces: Max 0.000192860 RMS 0.000059506
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000147266 RMS 0.000037200
Search for a local minimum.
Step number 49 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 41 42 44 46 47
48 49
DE= 1.06D-05 DEPred=-1.45D-05 R=-7.32D-01
Trust test=-7.32D-01 RLast= 1.57D-01 DXMaxT set to 5.00D-02
ITU= -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1 -1
ITU= 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1 1
ITU= 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00009 0.00235 0.00317 0.00344 0.00415
Eigenvalues --- 0.00709 0.02517 0.03420 0.04229 0.04420
Eigenvalues --- 0.05132 0.05208 0.05576 0.05603 0.05746
Eigenvalues --- 0.06099 0.06209 0.06351 0.06967 0.07295
Eigenvalues --- 0.07990 0.08384 0.08668 0.11721 0.12700
Eigenvalues --- 0.14244 0.14715 0.15763 0.16009 0.16055
Eigenvalues --- 0.16243 0.17129 0.17640 0.19510 0.23347
Eigenvalues --- 0.23760 0.25959 0.28055 0.29682 0.30510
Eigenvalues --- 0.30979 0.32801 0.33392 0.33437 0.33754
Eigenvalues --- 0.33855 0.33932 0.34002 0.34101 0.34692
Eigenvalues --- 0.34993 0.35439 0.39039 0.43049 0.43204
Eigenvalues --- 0.48997 0.53918
Eigenvalue 1 is 8.89D-05 Eigenvector:
D27 D30 D26 D29 D8
1 -0.23233 -0.22820 -0.22591 -0.22178 0.22113
D9 D5 D6 D25 D2
1 0.21974 0.21832 0.21693 -0.21583 0.21562
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40
RFO step: Lambda=-3.25373911D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 1 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.54019 0.00000 0.41604 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.04377 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.02963125 RMS(Int)= 0.00040082
Iteration 2 RMS(Cart)= 0.00057803 RMS(Int)= 0.00007766
Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007766
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91559 0.00007 0.00249 -0.00017 0.00230 2.91789
R2 2.66591 0.00000 0.00098 0.00047 0.00139 2.66730
R3 2.86326 -0.00000 0.00008 0.00031 0.00039 2.86364
R4 2.05828 -0.00002 -0.00060 -0.00012 -0.00072 2.05756
R5 2.91032 0.00015 -0.00032 -0.00121 -0.00147 2.90886
R6 2.04812 -0.00003 -0.00025 -0.00003 -0.00028 2.04784
R7 2.05139 -0.00003 0.00027 0.00008 0.00035 2.05173
R8 2.89885 -0.00008 -0.00282 0.00024 -0.00253 2.89632
R9 2.64401 -0.00002 -0.00058 -0.00012 -0.00070 2.64331
R10 2.04505 -0.00000 0.00013 0.00005 0.00018 2.04523
R11 2.63677 -0.00007 -0.00014 0.00002 -0.00016 2.63661
R12 2.86396 -0.00001 -0.00022 0.00008 -0.00015 2.86382
R13 2.07125 0.00004 0.00048 -0.00007 0.00040 2.07166
R14 2.05174 0.00000 -0.00000 0.00001 0.00000 2.05174
R15 2.04819 0.00000 0.00001 0.00001 0.00003 2.04822
R16 2.04994 -0.00000 0.00006 0.00003 0.00009 2.05003
R17 2.04417 -0.00001 -0.00006 -0.00000 -0.00006 2.04411
R18 2.64326 -0.00000 0.00031 -0.00005 0.00027 2.64353
R19 2.05638 0.00001 -0.00018 0.00002 -0.00016 2.05622
R20 1.79127 -0.00004 0.00001 -0.00018 -0.00017 1.79110
R21 1.78957 -0.00000 -0.00004 0.00002 -0.00002 1.78954
A1 1.83521 0.00005 0.00173 0.00051 0.00238 1.83759
A2 2.01504 0.00001 0.00012 -0.00070 -0.00069 2.01435
A3 1.91067 -0.00002 -0.00060 0.00071 0.00013 1.91080
A4 1.89996 -0.00003 -0.00025 -0.00086 -0.00115 1.89881
A5 1.89151 -0.00000 -0.00050 0.00018 -0.00036 1.89115
A6 1.90709 -0.00001 -0.00047 0.00019 -0.00025 1.90684
A7 1.81771 -0.00011 -0.00300 0.00156 -0.00106 1.81665
A8 1.94895 0.00007 0.00531 -0.00048 0.00469 1.95364
A9 1.95164 0.00003 -0.00300 -0.00019 -0.00327 1.94837
A10 1.94384 0.00003 0.00319 0.00034 0.00340 1.94724
A11 1.93241 0.00007 -0.00058 -0.00200 -0.00266 1.92975
A12 1.87070 -0.00007 -0.00185 0.00072 -0.00108 1.86962
A13 1.79583 0.00001 -0.00324 0.00044 -0.00242 1.79340
A14 2.02154 0.00005 0.00209 -0.00140 0.00056 2.02210
A15 1.92117 0.00001 -0.00054 -0.00002 -0.00065 1.92052
A16 1.98481 -0.00006 0.00328 0.00020 0.00331 1.98811
A17 1.90724 0.00003 -0.00261 0.00034 -0.00233 1.90491
A18 1.83320 -0.00005 0.00065 0.00049 0.00122 1.83442
A19 1.82066 0.00004 -0.00520 0.00079 -0.00419 1.81646
A20 1.99129 -0.00003 0.00140 0.00006 0.00132 1.99261
A21 1.89277 0.00001 0.00132 -0.00014 0.00119 1.89396
A22 1.93303 -0.00003 0.00099 -0.00064 0.00028 1.93330
A23 1.91830 0.00004 0.00136 -0.00001 0.00130 1.91959
A24 1.90566 -0.00001 0.00002 -0.00003 0.00005 1.90571
A25 1.88959 -0.00004 -0.00142 0.00349 0.00225 1.89183
A26 1.93026 -0.00000 -0.00007 0.00011 0.00004 1.93030
A27 1.92567 0.00002 -0.00010 -0.00012 -0.00022 1.92545
A28 1.92566 -0.00002 0.00011 0.00016 0.00028 1.92594
A29 1.89388 -0.00000 0.00005 -0.00001 0.00003 1.89392
A30 1.89636 0.00001 -0.00006 -0.00001 -0.00007 1.89629
A31 1.89109 0.00001 0.00007 -0.00014 -0.00007 1.89102
A32 1.89957 -0.00002 -0.00027 0.00015 -0.00012 1.89945
A33 1.98267 0.00003 -0.00020 0.00008 -0.00012 1.98254
A34 1.89431 -0.00001 0.00012 -0.00004 0.00008 1.89439
A35 1.85520 -0.00000 0.00006 0.00002 0.00008 1.85528
A36 1.88860 0.00001 0.00020 -0.00008 0.00012 1.88873
A37 1.94082 -0.00001 0.00010 -0.00014 -0.00004 1.94078
A38 1.91596 -0.00004 -0.00011 -0.00009 -0.00020 1.91576
A39 1.91466 -0.00000 -0.00007 0.00015 0.00007 1.91473
D1 -0.22933 0.00000 0.03315 0.00951 0.04267 -0.18666
D2 1.87035 0.00000 0.03794 0.01060 0.04856 1.91891
D3 -2.31673 -0.00003 0.03714 0.01105 0.04816 -2.26857
D4 -2.32344 -0.00000 0.03217 0.01063 0.04283 -2.28061
D5 -0.22377 0.00000 0.03696 0.01173 0.04872 -0.17504
D6 1.87235 -0.00003 0.03617 0.01218 0.04832 1.92067
D7 1.79946 0.00002 0.03320 0.01033 0.04357 1.84303
D8 -2.38405 0.00002 0.03799 0.01143 0.04947 -2.33459
D9 -0.28794 -0.00001 0.03719 0.01188 0.04906 -0.23888
D10 0.59766 0.00004 -0.01338 -0.01111 -0.02437 0.57329
D11 2.76646 0.00006 -0.01234 -0.01213 -0.02442 2.74204
D12 -1.44424 0.00003 -0.01333 -0.01228 -0.02557 -1.46981
D13 -1.10910 0.00003 -0.00026 -0.00276 -0.00299 -1.11208
D14 3.07858 0.00003 -0.00021 -0.00274 -0.00291 3.07566
D15 0.98950 0.00002 -0.00031 -0.00260 -0.00287 0.98663
D16 3.11577 -0.00002 -0.00237 -0.00235 -0.00477 3.11100
D17 1.02026 -0.00002 -0.00232 -0.00233 -0.00469 1.01556
D18 -1.06882 -0.00003 -0.00242 -0.00218 -0.00465 -1.07347
D19 1.05307 0.00001 -0.00136 -0.00218 -0.00353 1.04955
D20 -1.04244 0.00001 -0.00130 -0.00216 -0.00345 -1.04589
D21 -3.13152 0.00000 -0.00140 -0.00202 -0.00341 -3.13493
D22 -0.17171 -0.00003 -0.03934 -0.00444 -0.04385 -0.21555
D23 -2.34811 -0.00000 -0.04236 -0.00416 -0.04658 -2.39469
D24 1.85940 0.00002 -0.04424 -0.00383 -0.04806 1.81134
D25 -2.27481 -0.00006 -0.04555 -0.00498 -0.05060 -2.32541
D26 1.83196 -0.00003 -0.04857 -0.00470 -0.05333 1.77864
D27 -0.24371 -0.00001 -0.05045 -0.00437 -0.05481 -0.29852
D28 1.92868 -0.00003 -0.04492 -0.00478 -0.04970 1.87898
D29 -0.24773 -0.00000 -0.04794 -0.00450 -0.05243 -0.30016
D30 -2.32340 0.00002 -0.04982 -0.00417 -0.05392 -2.37732
D31 0.52453 0.00008 0.03336 -0.00216 0.03122 0.55575
D32 2.63602 0.00005 0.03186 -0.00238 0.02948 2.66550
D33 -1.51934 0.00001 0.03382 -0.00248 0.03131 -1.48804
D34 2.72481 0.00012 0.03563 -0.00348 0.03219 2.75700
D35 -1.44689 0.00009 0.03414 -0.00370 0.03045 -1.41644
D36 0.68093 0.00005 0.03609 -0.00379 0.03228 0.71321
D37 -1.51649 0.00004 0.03671 -0.00251 0.03419 -1.48231
D38 0.59499 0.00001 0.03521 -0.00273 0.03245 0.62744
D39 2.72281 -0.00002 0.03717 -0.00283 0.03428 2.75709
D40 0.92702 0.00001 -0.00437 -0.00065 -0.00488 0.92213
D41 -1.14835 -0.00000 -0.00422 -0.00032 -0.00468 -1.15302
D42 3.05034 0.00002 -0.00328 -0.00118 -0.00446 3.04588
D43 -0.71608 -0.00007 -0.01253 0.00817 -0.00449 -0.72057
D44 -2.86593 -0.00003 -0.01154 0.00796 -0.00364 -2.86956
D45 1.31006 -0.00002 -0.01311 0.00842 -0.00473 1.30534
D46 -1.15896 -0.00001 -0.00304 0.00179 -0.00130 -1.16027
D47 3.06124 -0.00002 -0.00280 0.00161 -0.00125 3.05999
D48 0.89278 -0.00002 -0.00288 0.00176 -0.00118 0.89161
D49 0.88883 -0.00000 -0.00807 0.00240 -0.00560 0.88323
D50 -1.17415 -0.00001 -0.00784 0.00222 -0.00555 -1.17971
D51 2.94058 -0.00001 -0.00792 0.00237 -0.00548 2.93510
D52 3.00351 0.00001 -0.00573 0.00196 -0.00378 2.99973
D53 0.94052 0.00001 -0.00549 0.00178 -0.00373 0.93679
D54 -1.22793 0.00001 -0.00557 0.00193 -0.00365 -1.23159
D55 -1.14524 -0.00000 -0.00780 0.00597 -0.00183 -1.14707
D56 3.04955 0.00000 -0.00739 0.00572 -0.00167 3.04788
D57 0.99783 -0.00000 -0.00772 0.00588 -0.00184 0.99599
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000037 0.000300 YES
Maximum Displacement 0.123231 0.001800 NO
RMS Displacement 0.029647 0.001200 NO
Predicted change in Energy=-1.359236D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.288903 -5.089299 1.781401
2 6 0 7.054088 -4.607781 3.229571
3 6 0 7.133494 -5.895018 4.069907
4 6 0 7.084143 -6.997207 3.006045
5 8 0 7.716367 -6.429296 1.899495
6 6 0 8.328020 -4.312601 0.998241
7 1 0 7.796889 -3.882586 3.540511
8 1 0 6.081811 -4.137950 3.342482
9 6 0 7.770320 -8.285152 3.414700
10 1 0 8.013220 -3.282313 0.863240
11 1 0 8.474034 -4.758680 0.021273
12 1 0 9.277952 -4.319278 1.522114
13 1 0 6.345912 -5.076916 1.237221
14 8 0 6.166611 -6.030244 5.071624
15 1 0 8.832343 -8.101197 3.505970
16 8 0 7.629327 -9.315794 2.479387
17 1 0 7.391894 -8.584422 4.389999
18 1 0 6.034209 -7.207240 2.770792
19 1 0 6.719818 -9.573413 2.422784
20 1 0 8.083349 -5.942637 4.586487
21 1 0 5.302294 -5.912976 4.700755
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.544083 0.000000
3 C 2.431171 1.539301 0.000000
4 C 2.276355 2.400046 1.532665 0.000000
5 O 1.411475 2.350666 2.309953 1.395236 0.000000
6 C 1.515375 2.586284 3.655963 3.575698 2.380499
7 H 2.192868 1.083672 2.184087 3.239526 3.030701
8 H 2.190687 1.085731 2.173124 3.048476 3.162949
9 C 3.621174 3.751042 2.558825 1.515467 2.396447
10 H 2.152407 2.876860 4.228813 4.388079 3.326477
11 H 2.147533 3.511722 4.413587 3.981415 2.625402
12 H 2.148599 2.818548 3.684143 3.766451 2.652007
13 H 1.088815 2.165885 3.051833 2.713160 2.036095
14 O 3.601456 2.490818 1.398780 2.458353 3.552941
15 H 3.798404 3.929700 2.841010 2.127187 2.573212
16 O 4.297247 4.801985 3.804907 2.439352 2.945458
17 H 4.362484 4.156245 2.720684 2.128213 3.309450
18 H 2.653079 2.829808 2.148966 1.096275 2.047928
19 H 4.565360 5.041839 4.051510 2.666414 3.339523
20 H 3.037735 2.163894 1.082287 2.146702 2.755257
21 H 3.625974 2.633761 1.936901 2.687487 3.733818
6 7 8 9 10
6 C 0.000000
7 H 2.632517 0.000000
8 H 3.251372 1.745256 0.000000
9 C 4.683104 4.404443 4.478343 0.000000
10 H 1.085734 2.752255 3.257161 5.621152 0.000000
11 H 1.083870 3.689323 4.139863 4.944347 1.760942
12 H 1.084831 2.541293 3.682653 4.645750 1.763224
13 H 2.137766 2.972693 2.320243 4.130754 2.477979
14 O 4.920816 3.100734 2.564742 3.225196 5.354586
15 H 4.571269 4.343965 4.826953 1.081694 5.556674
16 O 5.264399 5.538394 5.472641 1.398897 6.257971
17 H 5.534329 4.795092 4.752338 1.088107 6.398159
18 H 4.096637 3.840942 3.122441 2.142567 4.791690
19 H 5.682586 5.898721 5.549518 1.935735 6.609312
20 H 3.948720 2.328075 2.968264 2.637888 4.576550
21 H 5.042304 3.419306 2.367122 3.656817 5.384797
11 12 13 14 15
11 H 0.000000
12 H 1.758375 0.000000
13 H 2.471581 3.041717 0.000000
14 O 5.696238 5.020644 3.955203 0.000000
15 H 4.841892 4.293851 4.525023 3.721054 0.000000
16 O 5.246251 5.347851 4.599806 4.433291 1.994083
17 H 5.907038 5.474799 4.830805 2.913718 1.757813
18 H 4.416792 4.519003 2.643346 2.587794 3.028068
19 H 5.659169 5.912799 4.665174 4.458300 2.793470
20 H 4.732396 3.667799 3.871142 1.979120 2.527428
21 H 5.769739 5.333806 3.712708 0.947808 4.321698
16 17 18 19 20
16 O 0.000000
17 H 2.059543 0.000000
18 H 2.659947 2.522254 0.000000
19 H 0.946984 2.302113 2.487960 0.000000
20 H 4.003023 2.737836 3.015782 4.441100 0.000000
21 H 4.682813 3.405822 2.436304 4.538428 2.783559
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.530378 0.496075 -0.420718
2 6 0 -1.490000 -0.981711 0.025050
3 6 0 -0.008079 -1.232386 0.357499
4 6 0 0.683710 0.003964 -0.227246
5 8 0 -0.262541 1.019823 -0.088244
6 6 0 -2.597819 1.345465 0.239183
7 1 0 -2.126943 -1.163368 0.882751
8 1 0 -1.821373 -1.647584 -0.765909
9 6 0 1.978375 0.376862 0.466605
10 1 0 -3.588203 0.985919 -0.022893
11 1 0 -2.509984 2.376913 -0.082023
12 1 0 -2.491528 1.313631 1.318325
13 1 0 -1.649241 0.546103 -1.501869
14 8 0 0.521802 -2.445456 -0.094467
15 1 0 1.754541 0.694615 1.476057
16 8 0 2.652008 1.442244 -0.140102
17 1 0 2.609323 -0.507994 0.520554
18 1 0 0.883864 -0.178843 -1.289479
19 1 0 2.945000 1.184837 -1.003049
20 1 0 0.134365 -1.244669 1.430302
21 1 0 0.355172 -2.542058 -1.022499
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0511009 1.3161097 0.8613536
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.3929070670 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.81D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 0.000000
Rot= 0.999999 -0.000871 0.000659 -0.000969 Ang= -0.17 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749871047 A.U. after 11 cycles
NFock= 11 Conv=0.26D-08 -V/T= 2.0012
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 0.000023617 -0.000032772 0.000051057
2 6 -0.000078216 0.000010265 -0.000044865
3 6 0.000103311 -0.000024794 0.000014417
4 6 -0.000059425 0.000113470 -0.000025342
5 8 0.000029680 -0.000020306 -0.000036147
6 6 -0.000006013 -0.000014625 0.000008577
7 1 -0.000005132 0.000010275 0.000026116
8 1 -0.000010291 0.000012493 -0.000028215
9 6 -0.000026909 -0.000007341 0.000033065
10 1 -0.000002986 -0.000000630 0.000000242
11 1 -0.000003680 -0.000002147 0.000005568
12 1 -0.000000816 -0.000001515 0.000003195
13 1 0.000008430 0.000002223 -0.000013257
14 8 0.000077216 -0.000023338 0.000028248
15 1 0.000001758 -0.000002810 -0.000010450
16 8 0.000015286 0.000017140 -0.000017300
17 1 -0.000002870 0.000002273 0.000008644
18 1 -0.000004887 -0.000003724 0.000003830
19 1 0.000004237 0.000003310 0.000014795
20 1 0.000011089 -0.000042145 -0.000001601
21 1 -0.000073402 0.000004698 -0.000020575
-------------------------------------------------------------------
Cartesian Forces: Max 0.000113470 RMS 0.000031968
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000075568 RMS 0.000017586
Search for a local minimum.
Step number 50 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 42 44 46 47 48
49 50
DE= -1.46D-05 DEPred=-1.36D-05 R= 1.07D+00
TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4090D-02 6.9926D-01
Trust test= 1.07D+00 RLast= 2.33D-01 DXMaxT set to 8.41D-02
ITU= 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1 1
ITU= -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1 1
ITU= 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00004 0.00239 0.00318 0.00344 0.00416
Eigenvalues --- 0.00654 0.02536 0.03370 0.04227 0.04431
Eigenvalues --- 0.05147 0.05178 0.05574 0.05604 0.05722
Eigenvalues --- 0.06104 0.06168 0.06406 0.06939 0.07284
Eigenvalues --- 0.08040 0.08382 0.08668 0.11733 0.12772
Eigenvalues --- 0.14248 0.14788 0.15742 0.16023 0.16067
Eigenvalues --- 0.16237 0.17125 0.17797 0.19382 0.23372
Eigenvalues --- 0.24137 0.25956 0.27984 0.29640 0.30552
Eigenvalues --- 0.31221 0.32970 0.33413 0.33435 0.33761
Eigenvalues --- 0.33854 0.33932 0.34005 0.34101 0.34707
Eigenvalues --- 0.35212 0.35563 0.39306 0.42734 0.43360
Eigenvalues --- 0.49184 0.54820
Eigenvalue 1 is 4.02D-05 Eigenvector:
D27 D30 D9 D8 D26
1 -0.22911 -0.22694 0.22433 0.22422 -0.22187
D6 D5 D29 D3 D2
1 0.22158 0.22146 -0.21970 0.21793 0.21782
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41
RFO step: Lambda=-1.84672748D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.75714 -1.24286 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.07229635 RMS(Int)= 0.00232339
Iteration 2 RMS(Cart)= 0.00334197 RMS(Int)= 0.00050688
Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00050688
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050688
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91789 -0.00000 0.00246 0.00219 0.00425 2.92215
R2 2.66730 -0.00003 0.00174 0.00161 0.00348 2.67078
R3 2.86364 -0.00003 0.00057 0.00043 0.00100 2.86464
R4 2.05756 -0.00000 -0.00085 -0.00087 -0.00172 2.05585
R5 2.90886 0.00003 -0.00214 -0.00253 -0.00501 2.90385
R6 2.04784 0.00001 -0.00028 -0.00017 -0.00044 2.04740
R7 2.05173 0.00001 0.00046 0.00052 0.00098 2.05271
R8 2.89632 -0.00006 -0.00283 -0.00297 -0.00557 2.89074
R9 2.64331 0.00000 -0.00086 -0.00070 -0.00157 2.64174
R10 2.04523 0.00001 0.00021 0.00030 0.00051 2.04574
R11 2.63661 -0.00001 -0.00017 0.00003 0.00028 2.63689
R12 2.86382 -0.00001 0.00003 -0.00014 -0.00011 2.86370
R13 2.07166 0.00000 0.00035 0.00025 0.00060 2.07226
R14 2.05174 0.00000 0.00001 0.00001 0.00003 2.05177
R15 2.04822 -0.00000 0.00002 -0.00001 0.00001 2.04823
R16 2.05003 0.00000 0.00009 0.00018 0.00027 2.05030
R17 2.04411 0.00000 -0.00007 -0.00005 -0.00012 2.04399
R18 2.64353 -0.00002 0.00027 0.00026 0.00053 2.64406
R19 2.05622 0.00001 -0.00015 -0.00014 -0.00029 2.05593
R20 1.79110 0.00008 -0.00023 0.00044 0.00020 1.79130
R21 1.78954 -0.00001 -0.00006 0.00001 -0.00006 1.78948
A1 1.83759 0.00003 0.00307 0.00328 0.00485 1.84244
A2 2.01435 -0.00001 -0.00142 -0.00165 -0.00230 2.01205
A3 1.91080 0.00000 0.00083 0.00085 0.00177 1.91257
A4 1.89881 -0.00002 -0.00186 -0.00193 -0.00326 1.89555
A5 1.89115 -0.00000 -0.00020 -0.00024 -0.00003 1.89112
A6 1.90684 0.00000 -0.00029 -0.00018 -0.00082 1.90601
A7 1.81665 -0.00002 -0.00061 -0.00045 -0.00397 1.81268
A8 1.95364 0.00001 0.00475 0.00515 0.01073 1.96437
A9 1.94837 -0.00000 -0.00380 -0.00430 -0.00731 1.94105
A10 1.94724 -0.00001 0.00376 0.00367 0.00844 1.95568
A11 1.92975 0.00003 -0.00358 -0.00376 -0.00671 1.92304
A12 1.86962 -0.00001 -0.00056 -0.00041 -0.00141 1.86821
A13 1.79340 -0.00002 -0.00231 -0.00355 -0.00778 1.78562
A14 2.02210 0.00001 -0.00012 0.00014 0.00076 2.02286
A15 1.92052 0.00003 -0.00029 0.00033 0.00045 1.92097
A16 1.98811 -0.00001 0.00348 0.00393 0.00816 1.99627
A17 1.90491 0.00000 -0.00269 -0.00289 -0.00512 1.89978
A18 1.83442 -0.00001 0.00161 0.00172 0.00292 1.83735
A19 1.81646 0.00004 -0.00404 -0.00379 -0.00864 1.80782
A20 1.99261 -0.00005 0.00108 0.00074 0.00251 1.99512
A21 1.89396 0.00001 0.00162 0.00163 0.00305 1.89701
A22 1.93330 -0.00001 -0.00029 -0.00032 -0.00031 1.93300
A23 1.91959 0.00000 0.00169 0.00161 0.00345 1.92305
A24 1.90571 0.00001 -0.00008 0.00012 -0.00012 1.90558
A25 1.89183 -0.00004 0.00454 0.00443 0.00743 1.89926
A26 1.93030 -0.00000 0.00022 0.00008 0.00030 1.93060
A27 1.92545 -0.00001 -0.00035 -0.00063 -0.00097 1.92448
A28 1.92594 -0.00000 0.00026 0.00067 0.00093 1.92686
A29 1.89392 0.00000 0.00003 0.00008 0.00011 1.89403
A30 1.89629 0.00000 -0.00002 -0.00005 -0.00007 1.89622
A31 1.89102 0.00000 -0.00015 -0.00016 -0.00031 1.89071
A32 1.89945 -0.00000 -0.00005 -0.00036 -0.00041 1.89904
A33 1.98254 -0.00001 -0.00028 -0.00015 -0.00044 1.98211
A34 1.89439 0.00000 0.00025 0.00026 0.00051 1.89490
A35 1.85528 -0.00001 0.00006 -0.00023 -0.00016 1.85512
A36 1.88873 0.00000 0.00015 0.00016 0.00031 1.88904
A37 1.94078 0.00001 -0.00012 0.00031 0.00019 1.94098
A38 1.91576 0.00002 -0.00001 -0.00023 -0.00024 1.91553
A39 1.91473 -0.00002 0.00006 -0.00020 -0.00014 1.91458
D1 -0.18666 0.00001 0.05275 0.05773 0.11034 -0.07632
D2 1.91891 -0.00001 0.05940 0.06460 0.12379 2.04270
D3 -2.26857 -0.00001 0.05934 0.06466 0.12428 -2.14429
D4 -2.28061 0.00002 0.05376 0.05880 0.11237 -2.16824
D5 -0.17504 -0.00000 0.06040 0.06567 0.12582 -0.04922
D6 1.92067 -0.00000 0.06034 0.06573 0.12631 2.04697
D7 1.84303 0.00002 0.05453 0.05959 0.11375 1.95678
D8 -2.33459 0.00000 0.06118 0.06646 0.12720 -2.20739
D9 -0.23888 -0.00000 0.06112 0.06652 0.12769 -0.11119
D10 0.57329 -0.00000 -0.03386 -0.03768 -0.07202 0.50127
D11 2.74204 -0.00001 -0.03477 -0.03878 -0.07372 2.66832
D12 -1.46981 -0.00002 -0.03629 -0.04022 -0.07655 -1.54636
D13 -1.11208 0.00001 -0.00540 -0.00580 -0.01169 -1.12377
D14 3.07566 0.00001 -0.00536 -0.00555 -0.01139 3.06427
D15 0.98663 0.00001 -0.00511 -0.00538 -0.01098 0.97565
D16 3.11100 -0.00001 -0.00707 -0.00755 -0.01407 3.09693
D17 1.01556 -0.00001 -0.00703 -0.00730 -0.01378 1.00179
D18 -1.07347 -0.00001 -0.00679 -0.00713 -0.01336 -1.08683
D19 1.04955 0.00000 -0.00558 -0.00604 -0.01169 1.03785
D20 -1.04589 0.00000 -0.00554 -0.00579 -0.01140 -1.05729
D21 -3.13493 0.00000 -0.00530 -0.00562 -0.01098 3.13728
D22 -0.21555 -0.00003 -0.05079 -0.05526 -0.10596 -0.32151
D23 -2.39469 -0.00000 -0.05341 -0.05768 -0.11095 -2.50564
D24 1.81134 -0.00002 -0.05521 -0.06027 -0.11563 1.69571
D25 -2.32541 -0.00002 -0.05808 -0.06311 -0.12091 -2.44633
D26 1.77864 0.00000 -0.06070 -0.06553 -0.12591 1.65273
D27 -0.29852 -0.00002 -0.06250 -0.06812 -0.13059 -0.42911
D28 1.87898 -0.00003 -0.05746 -0.06250 -0.12016 1.75882
D29 -0.30016 -0.00000 -0.06008 -0.06492 -0.12515 -0.42531
D30 -2.37732 -0.00002 -0.06188 -0.06751 -0.12983 -2.50715
D31 0.55575 0.00004 0.03271 0.03532 0.06778 0.62354
D32 2.66550 0.00002 0.03025 0.03279 0.06300 2.72850
D33 -1.48804 0.00001 0.03207 0.03464 0.06682 -1.42122
D34 2.75700 0.00003 0.03302 0.03533 0.06807 2.82507
D35 -1.41644 0.00001 0.03056 0.03280 0.06329 -1.35315
D36 0.71321 0.00000 0.03238 0.03465 0.06710 0.78031
D37 -1.48231 0.00001 0.03537 0.03796 0.07330 -1.40901
D38 0.62744 -0.00001 0.03291 0.03543 0.06852 0.69596
D39 2.75709 -0.00002 0.03473 0.03728 0.07233 2.82942
D40 0.92213 -0.00002 -0.00588 -0.00660 -0.01319 0.90894
D41 -1.15302 0.00001 -0.00544 -0.00504 -0.00975 -1.16277
D42 3.04588 0.00002 -0.00514 -0.00483 -0.00999 3.03589
D43 -0.72057 -0.00003 0.00049 0.00113 0.00254 -0.71803
D44 -2.86956 0.00001 0.00184 0.00276 0.00500 -2.86457
D45 1.30534 0.00001 0.00101 0.00176 0.00307 1.30841
D46 -1.16027 -0.00001 0.00023 0.00039 0.00078 -1.15949
D47 3.05999 0.00000 0.00036 0.00102 0.00154 3.06153
D48 0.89161 -0.00001 0.00052 0.00053 0.00121 0.89282
D49 0.88323 -0.00000 -0.00442 -0.00419 -0.00883 0.87440
D50 -1.17971 0.00001 -0.00429 -0.00356 -0.00807 -1.18777
D51 2.93510 -0.00000 -0.00413 -0.00405 -0.00840 2.92670
D52 2.99973 -0.00000 -0.00255 -0.00231 -0.00480 2.99492
D53 0.93679 0.00001 -0.00242 -0.00168 -0.00404 0.93275
D54 -1.23159 0.00000 -0.00226 -0.00217 -0.00437 -1.23596
D55 -1.14707 -0.00001 -0.00170 -0.00394 -0.00563 -1.15270
D56 3.04788 -0.00000 -0.00151 -0.00324 -0.00476 3.04312
D57 0.99599 -0.00000 -0.00167 -0.00347 -0.00514 0.99085
Item Value Threshold Converged?
Maximum Force 0.000076 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.306812 0.001800 NO
RMS Displacement 0.072331 0.001200 NO
Predicted change in Energy=-1.942778D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.282275 -5.087966 1.757021
2 6 0 6.980336 -4.614740 3.197868
3 6 0 7.164031 -5.881855 4.047554
4 6 0 7.073943 -6.992887 2.999926
5 8 0 7.689110 -6.436040 1.878058
6 6 0 8.370972 -4.316947 1.037139
7 1 0 7.634531 -3.812366 3.517337
8 1 0 5.961360 -4.248876 3.286015
9 6 0 7.756554 -8.285130 3.400686
10 1 0 8.072100 -3.284091 0.886368
11 1 0 8.569418 -4.762710 0.069305
12 1 0 9.289566 -4.331522 1.614323
13 1 0 6.370390 -5.057228 1.164515
14 8 0 6.282464 -6.029440 5.122415
15 1 0 8.822591 -8.112277 3.460809
16 8 0 7.578429 -9.321484 2.477680
17 1 0 7.402030 -8.572410 4.388323
18 1 0 6.016389 -7.193837 2.790858
19 1 0 6.665665 -9.572285 2.451592
20 1 0 8.153520 -5.894433 4.486512
21 1 0 5.389326 -5.933475 4.819698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.546335 0.000000
3 C 2.427094 1.536649 0.000000
4 C 2.284062 2.388205 1.529716 0.000000
5 O 1.413318 2.358260 2.299900 1.395384 0.000000
6 C 1.515903 2.586755 3.601145 3.563070 2.379629
7 H 2.202261 1.083438 2.187530 3.270731 3.094169
8 H 2.187856 1.086250 2.166329 2.974774 3.122683
9 C 3.626077 3.757048 2.558369 1.515407 2.396264
10 H 2.153097 2.881946 4.191189 4.383904 3.326396
11 H 2.147304 3.512120 4.365096 3.974755 2.616593
12 H 2.149834 2.814315 3.583580 3.729845 2.657068
13 H 1.087907 2.168491 3.101901 2.758712 2.036980
14 O 3.634814 2.488429 1.397951 2.461631 3.559470
15 H 3.797621 3.961793 2.840752 2.126785 2.568979
16 O 4.304618 4.798940 3.803588 2.439183 2.949167
17 H 4.368002 4.154294 2.722471 2.128422 3.308764
18 H 2.665704 2.783270 2.148875 1.096591 2.050721
19 H 4.579493 5.023266 4.051510 2.668456 3.348495
20 H 2.976504 2.162077 1.082557 2.140566 2.704265
21 H 3.698396 2.626919 1.936091 2.696638 3.767602
6 7 8 9 10
6 C 0.000000
7 H 2.635969 0.000000
8 H 3.296712 1.744578 0.000000
9 C 4.659436 4.475948 4.418961 0.000000
10 H 1.085748 2.718923 3.338315 5.606403 0.000000
11 H 1.083877 3.696768 4.172915 4.915922 1.761032
12 H 1.084974 2.574903 3.725364 4.601330 1.763307
13 H 2.136953 2.946779 2.306838 4.164284 2.473297
14 O 4.897344 3.052831 2.577960 3.197722 5.355729
15 H 4.525778 4.461380 4.810724 1.081632 5.522895
16 O 5.267701 5.606641 5.385134 1.399178 6.263075
17 H 5.502567 4.844655 4.688662 1.087954 6.378009
18 H 4.110485 3.818442 2.986805 2.142658 4.810316
19 H 5.703274 5.937271 5.434242 1.935868 6.630941
20 H 3.799200 2.354495 2.992426 2.655567 4.447646
21 H 5.080465 3.352043 2.348888 3.625968 5.448633
11 12 13 14 15
11 H 0.000000
12 H 1.758299 0.000000
13 H 2.474258 3.041474 0.000000
14 O 5.689348 4.922631 4.076505 0.000000
15 H 4.773468 4.233401 4.540879 3.681221 0.000000
16 O 5.250214 5.345381 4.622515 4.417205 1.994157
17 H 5.876268 5.407680 4.879930 2.873850 1.757839
18 H 4.453671 4.504527 2.708395 2.619690 3.027728
19 H 5.694873 5.920429 4.704200 4.453301 2.793290
20 H 4.578808 3.461613 3.862140 1.980769 2.533487
21 H 5.835230 5.296466 3.884669 0.947915 4.287314
16 17 18 19 20
16 O 0.000000
17 H 2.059802 0.000000
18 H 2.657994 2.524353 0.000000
19 H 0.946953 2.300633 2.488710 0.000000
20 H 4.013829 2.783153 3.021758 4.458835 0.000000
21 H 4.664314 3.346795 2.469395 4.525252 2.784475
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.537179 0.519273 -0.435083
2 6 0 -1.487298 -0.985858 -0.084025
3 6 0 -0.031264 -1.214346 0.350772
4 6 0 0.679649 0.006519 -0.235845
5 8 0 -0.261170 1.028496 -0.103479
6 6 0 -2.586518 1.322785 0.307357
7 1 0 -2.191242 -1.254458 0.694534
8 1 0 -1.720600 -1.599301 -0.949587
9 6 0 1.972245 0.372495 0.465379
10 1 0 -3.584171 0.987236 0.041006
11 1 0 -2.499249 2.374263 0.059231
12 1 0 -2.458354 1.213347 1.379162
13 1 0 -1.686113 0.639147 -1.506059
14 8 0 0.530367 -2.440755 -0.016324
15 1 0 1.742969 0.701175 1.470033
16 8 0 2.660703 1.426651 -0.144932
17 1 0 2.594290 -0.517596 0.532031
18 1 0 0.886002 -0.182765 -1.296082
19 1 0 2.962111 1.157605 -1.001370
20 1 0 0.044098 -1.177867 1.430087
21 1 0 0.413241 -2.581131 -0.946441
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0609148 1.3147442 0.8643132
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6378239492 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.89D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999997 -0.001999 0.001363 0.000293 Ang= -0.28 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749872257 A.U. after 11 cycles
NFock= 11 Conv=0.91D-08 -V/T= 2.0012
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 0.000027856 0.000370782 0.000038561
2 6 0.000129441 -0.000223076 -0.000063371
3 6 0.000010091 0.000280813 0.000243057
4 6 0.000249363 -0.000339262 0.000212307
5 8 -0.000525426 -0.000025150 -0.000209059
6 6 0.000042162 0.000038875 0.000162583
7 1 0.000234715 -0.000079203 -0.000136612
8 1 -0.000139061 -0.000167976 0.000045265
9 6 0.000124682 0.000084406 -0.000013753
10 1 0.000007406 -0.000005392 -0.000011004
11 1 0.000005653 -0.000019867 0.000013589
12 1 0.000022072 0.000023326 -0.000024386
13 1 -0.000008322 -0.000013446 -0.000044845
14 8 -0.000276806 0.000079199 -0.000203260
15 1 0.000017149 -0.000023728 0.000028947
16 8 -0.000017968 0.000024604 -0.000007509
17 1 -0.000000404 -0.000013315 -0.000009374
18 1 0.000072875 0.000009930 -0.000036131
19 1 -0.000003291 -0.000009752 -0.000002994
20 1 0.000043991 -0.000002734 -0.000050039
21 1 -0.000016177 0.000010966 0.000068028
-------------------------------------------------------------------
Cartesian Forces: Max 0.000525426 RMS 0.000139240
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000252167 RMS 0.000076187
Search for a local minimum.
Step number 51 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 50 51
DE= -1.21D-06 DEPred=-1.94D-05 R= 6.23D-02
Trust test= 6.23D-02 RLast= 5.70D-01 DXMaxT set to 5.00D-02
ITU= -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1 1
ITU= 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1 1
ITU= 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00013 0.00235 0.00317 0.00343 0.00413
Eigenvalues --- 0.00604 0.02496 0.03372 0.04215 0.04450
Eigenvalues --- 0.05142 0.05197 0.05569 0.05599 0.05717
Eigenvalues --- 0.06097 0.06179 0.06410 0.06917 0.07256
Eigenvalues --- 0.08036 0.08365 0.08631 0.11735 0.12910
Eigenvalues --- 0.14248 0.14835 0.15723 0.16024 0.16061
Eigenvalues --- 0.16205 0.17123 0.17743 0.19076 0.23307
Eigenvalues --- 0.24083 0.25856 0.27880 0.29588 0.30446
Eigenvalues --- 0.30987 0.32897 0.33416 0.33434 0.33765
Eigenvalues --- 0.33851 0.33931 0.34002 0.34098 0.34715
Eigenvalues --- 0.35204 0.35568 0.39233 0.42682 0.43374
Eigenvalues --- 0.49182 0.54789
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42
RFO step: Lambda=-3.18127526D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.45173 -0.50943 1.05770 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.07101104 RMS(Int)= 0.00222719
Iteration 2 RMS(Cart)= 0.00326905 RMS(Int)= 0.00027348
Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00027347
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027347
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92215 -0.00025 -0.00477 -0.00014 -0.00471 2.91744
R2 2.67078 0.00010 -0.00338 0.00016 -0.00330 2.66749
R3 2.86464 0.00001 -0.00096 0.00004 -0.00091 2.86373
R4 2.05585 0.00003 0.00171 -0.00002 0.00168 2.05753
R5 2.90385 -0.00021 0.00430 0.00011 0.00460 2.90844
R6 2.04740 0.00004 0.00054 -0.00003 0.00051 2.04791
R7 2.05271 0.00008 -0.00091 0.00000 -0.00090 2.05181
R8 2.89074 0.00014 0.00573 0.00002 0.00565 2.89639
R9 2.64174 0.00007 0.00160 0.00006 0.00166 2.64340
R10 2.04574 0.00002 -0.00047 -0.00000 -0.00047 2.04527
R11 2.63689 0.00010 0.00001 -0.00006 -0.00027 2.63662
R12 2.86370 -0.00000 0.00022 -0.00002 0.00020 2.86390
R13 2.07226 -0.00007 -0.00075 0.00003 -0.00073 2.07153
R14 2.05177 -0.00001 -0.00002 -0.00001 -0.00002 2.05174
R15 2.04823 -0.00000 -0.00003 0.00001 -0.00002 2.04821
R16 2.05030 0.00001 -0.00024 -0.00001 -0.00025 2.05005
R17 2.04399 0.00001 0.00013 0.00000 0.00013 2.04412
R18 2.64406 -0.00000 -0.00057 -0.00000 -0.00058 2.64349
R19 2.05593 -0.00000 0.00033 0.00000 0.00033 2.05626
R20 1.79130 -0.00001 0.00007 -0.00019 -0.00012 1.79118
R21 1.78948 0.00001 0.00006 -0.00001 0.00005 1.78953
A1 1.84244 -0.00010 -0.00518 0.00006 -0.00431 1.83812
A2 2.01205 -0.00006 0.00199 -0.00005 0.00152 2.01357
A3 1.91257 0.00004 -0.00111 0.00000 -0.00114 1.91143
A4 1.89555 0.00010 0.00300 0.00005 0.00276 1.89831
A5 1.89112 -0.00002 0.00039 -0.00005 0.00013 1.89125
A6 1.90601 0.00003 0.00072 -0.00002 0.00088 1.90690
A7 1.81268 0.00023 0.00330 -0.00000 0.00488 1.81756
A8 1.96437 -0.00015 -0.01084 -0.00011 -0.01138 1.95298
A9 1.94105 -0.00005 0.00747 0.00011 0.00715 1.94821
A10 1.95568 -0.00006 -0.00822 0.00014 -0.00861 1.94707
A11 1.92304 -0.00013 0.00649 -0.00011 0.00602 1.92906
A12 1.86821 0.00016 0.00191 -0.00003 0.00212 1.87034
A13 1.78562 -0.00002 0.00683 0.00006 0.00793 1.79356
A14 2.02286 -0.00005 -0.00101 0.00015 -0.00125 2.02161
A15 1.92097 -0.00004 0.00044 -0.00020 0.00001 1.92097
A16 1.99627 0.00005 -0.00797 -0.00019 -0.00856 1.98771
A17 1.89978 -0.00005 0.00527 0.00022 0.00524 1.90502
A18 1.83735 0.00011 -0.00289 -0.00003 -0.00270 1.83464
A19 1.80782 -0.00007 0.00918 0.00006 0.00970 1.81752
A20 1.99512 0.00006 -0.00277 0.00012 -0.00304 1.99208
A21 1.89701 -0.00003 -0.00293 -0.00021 -0.00304 1.89397
A22 1.93300 0.00008 -0.00013 0.00016 -0.00013 1.93287
A23 1.92305 -0.00009 -0.00326 -0.00014 -0.00349 1.91955
A24 1.90558 0.00004 0.00002 -0.00000 0.00011 1.90569
A25 1.89926 0.00009 -0.00645 0.00007 -0.00558 1.89368
A26 1.93060 0.00001 -0.00021 0.00000 -0.00021 1.93040
A27 1.92448 -0.00003 0.00076 0.00005 0.00081 1.92529
A28 1.92686 0.00006 -0.00080 0.00001 -0.00079 1.92607
A29 1.89403 0.00001 -0.00010 -0.00001 -0.00011 1.89392
A30 1.89622 -0.00003 0.00011 -0.00003 0.00009 1.89631
A31 1.89071 -0.00002 0.00024 -0.00003 0.00021 1.89093
A32 1.89904 0.00005 0.00035 0.00007 0.00043 1.89946
A33 1.98211 -0.00006 0.00037 0.00002 0.00039 1.98250
A34 1.89490 0.00002 -0.00036 -0.00008 -0.00044 1.89446
A35 1.85512 0.00001 0.00000 0.00010 0.00010 1.85522
A36 1.88904 -0.00002 -0.00030 -0.00000 -0.00030 1.88874
A37 1.94098 0.00001 -0.00006 -0.00011 -0.00017 1.94080
A38 1.91553 0.00012 0.00034 0.00011 0.00045 1.91598
A39 1.91458 0.00001 0.00000 0.00007 0.00007 1.91465
D1 -0.07632 0.00004 -0.10563 0.00012 -0.10547 -0.18178
D2 2.04270 0.00002 -0.11923 0.00024 -0.11890 1.92380
D3 -2.14429 0.00009 -0.11908 0.00020 -0.11904 -2.26333
D4 -2.16824 0.00001 -0.10691 0.00004 -0.10679 -2.27503
D5 -0.04922 0.00000 -0.12052 0.00015 -0.12022 -0.16945
D6 2.04697 0.00007 -0.12036 0.00012 -0.12036 1.92661
D7 1.95678 -0.00002 -0.10845 0.00010 -0.10817 1.84861
D8 -2.20739 -0.00003 -0.12206 0.00021 -0.12161 -2.32900
D9 -0.11119 0.00003 -0.12190 0.00018 -0.12175 -0.23294
D10 0.50127 -0.00009 0.06526 -0.00028 0.06528 0.56655
D11 2.66832 -0.00017 0.06624 -0.00027 0.06608 2.73440
D12 -1.54636 -0.00008 0.06902 -0.00029 0.06876 -1.47760
D13 -1.12377 -0.00006 0.00957 0.00014 0.00996 -1.11381
D14 3.06427 -0.00005 0.00933 0.00013 0.00971 3.07398
D15 0.97565 -0.00004 0.00905 0.00012 0.00943 0.98508
D16 3.09693 0.00003 0.01276 0.00006 0.01252 3.10945
D17 1.00179 0.00004 0.01252 0.00004 0.01227 1.01405
D18 -1.08683 0.00005 0.01224 0.00003 0.01198 -1.07485
D19 1.03785 -0.00002 0.01014 0.00010 0.01028 1.04813
D20 -1.05729 -0.00001 0.00990 0.00008 0.01002 -1.04727
D21 3.13728 -0.00001 0.00963 0.00008 0.00974 -3.13617
D22 -0.32151 0.00005 0.10447 0.00007 0.10452 -0.21699
D23 -2.50564 0.00003 0.11009 0.00018 0.11021 -2.39543
D24 1.69571 -0.00003 0.11423 0.00027 0.11460 1.81031
D25 -2.44633 0.00012 0.11981 0.00013 0.11980 -2.32653
D26 1.65273 0.00011 0.12544 0.00023 0.12549 1.77822
D27 -0.42911 0.00004 0.12957 0.00033 0.12988 -0.29923
D28 1.75882 0.00005 0.11844 0.00015 0.11871 1.87753
D29 -0.42531 0.00004 0.12407 0.00025 0.12440 -0.30091
D30 -2.50715 -0.00003 0.12821 0.00035 0.12879 -2.37836
D31 0.62354 -0.00017 -0.07018 -0.00023 -0.07030 0.55323
D32 2.72850 -0.00009 -0.06572 0.00008 -0.06564 2.66286
D33 -1.42122 -0.00002 -0.06974 -0.00001 -0.06983 -1.49105
D34 2.82507 -0.00022 -0.07137 -0.00011 -0.07133 2.75373
D35 -1.35315 -0.00014 -0.06691 0.00019 -0.06667 -1.41983
D36 0.78031 -0.00007 -0.07093 0.00011 -0.07086 0.70945
D37 -1.40901 -0.00009 -0.07635 -0.00012 -0.07646 -1.48547
D38 0.69596 -0.00001 -0.07189 0.00018 -0.07180 0.62415
D39 2.82942 0.00005 -0.07591 0.00010 -0.07598 2.75344
D40 0.90894 -0.00002 0.01240 0.00018 0.01297 0.92191
D41 -1.16277 0.00001 0.01029 0.00014 0.01003 -1.15275
D42 3.03589 -0.00003 0.01020 -0.00000 0.01021 3.04610
D43 -0.71803 0.00017 0.00335 0.00034 0.00320 -0.71483
D44 -2.86457 0.00010 0.00111 0.00008 0.00097 -2.86360
D45 1.30841 0.00005 0.00332 0.00007 0.00322 1.31163
D46 -1.15949 0.00001 0.00095 -0.00081 0.00005 -1.15944
D47 3.06153 0.00001 0.00048 -0.00100 -0.00061 3.06091
D48 0.89282 0.00003 0.00058 -0.00081 -0.00033 0.89249
D49 0.87440 0.00001 0.01077 -0.00054 0.01036 0.88476
D50 -1.18777 0.00001 0.01030 -0.00073 0.00970 -1.17808
D51 2.92670 0.00002 0.01040 -0.00054 0.00998 2.93668
D52 2.99492 -0.00002 0.00663 -0.00061 0.00599 3.00092
D53 0.93275 -0.00002 0.00616 -0.00080 0.00533 0.93808
D54 -1.23596 -0.00001 0.00626 -0.00061 0.00562 -1.23034
D55 -1.15270 0.00001 0.00502 -0.00009 0.00493 -1.14777
D56 3.04312 -0.00002 0.00437 -0.00026 0.00411 3.04723
D57 0.99085 -0.00000 0.00477 -0.00026 0.00451 0.99536
Item Value Threshold Converged?
Maximum Force 0.000252 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.303474 0.001800 NO
RMS Displacement 0.070884 0.001200 NO
Predicted change in Energy=-7.745692D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.286417 -5.088282 1.780311
2 6 0 7.052331 -4.607958 3.228737
3 6 0 7.133113 -5.894747 4.069226
4 6 0 7.081732 -6.997466 3.005951
5 8 0 7.708789 -6.430192 1.896136
6 6 0 8.329991 -4.314338 1.000269
7 1 0 7.795123 -3.882400 3.538969
8 1 0 6.079555 -4.139296 3.342585
9 6 0 7.771869 -8.283769 3.413275
10 1 0 8.019015 -3.282875 0.865364
11 1 0 8.476697 -4.760154 0.023290
12 1 0 9.278764 -4.324682 1.526200
13 1 0 6.344373 -5.071121 1.234658
14 8 0 6.167194 -6.029349 5.072024
15 1 0 8.833755 -8.097484 3.501462
16 8 0 7.630538 -9.315058 2.478762
17 1 0 7.396842 -8.583493 4.389770
18 1 0 6.031360 -7.209673 2.774960
19 1 0 6.721520 -9.575042 2.425265
20 1 0 8.083620 -5.942528 4.584633
21 1 0 5.302401 -5.912094 4.702154
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.543841 0.000000
3 C 2.431671 1.539082 0.000000
4 C 2.277954 2.400051 1.532704 0.000000
5 O 1.411572 2.351021 2.310937 1.395239 0.000000
6 C 1.515420 2.585478 3.653588 3.574925 2.380190
7 H 2.192216 1.083705 2.183797 3.239857 3.032755
8 H 2.190386 1.085771 2.172464 3.047427 3.161459
9 C 3.621239 3.750116 2.558458 1.515512 2.396130
10 H 2.152515 2.876778 4.227461 4.388484 3.326309
11 H 2.147453 3.510964 4.411589 3.980924 2.624168
12 H 2.148744 2.817069 3.679117 3.763029 2.652328
13 H 1.088796 2.166120 3.055363 2.718820 2.036236
14 O 3.601895 2.490287 1.398829 2.458106 3.552951
15 H 3.796302 3.927421 2.840174 2.127241 2.573418
16 O 4.297893 4.801414 3.804673 2.439334 2.944151
17 H 4.363253 4.155907 2.720599 2.128317 3.309416
18 H 2.657969 2.831469 2.148957 1.096207 2.047851
19 H 4.567942 5.042512 4.051739 2.666617 3.338377
20 H 3.038008 2.164044 1.082308 2.146837 2.757958
21 H 3.626590 2.633246 1.937113 2.687221 3.732677
6 7 8 9 10
6 C 0.000000
7 H 2.630143 0.000000
8 H 3.252928 1.745776 0.000000
9 C 4.678726 4.403225 4.477229 0.000000
10 H 1.085735 2.749131 3.260611 5.617995 0.000000
11 H 1.083865 3.687139 4.141192 4.940105 1.760941
12 H 1.084841 2.539300 3.683553 4.637472 1.763245
13 H 2.137834 2.971124 2.319866 4.135845 2.477625
14 O 4.919161 3.099968 2.563385 3.226273 5.354283
15 H 4.563106 4.341325 4.824739 1.081703 5.549168
16 O 5.261404 5.537590 5.471768 1.398873 6.256292
17 H 5.530386 4.794035 4.752129 1.088128 6.395709
18 H 4.100755 3.842566 3.122777 2.142544 4.797611
19 H 5.682675 5.899079 5.549858 1.935661 6.611214
20 H 3.944536 2.328256 2.968267 2.636414 4.572843
21 H 5.042130 3.418526 2.365419 3.658459 5.386441
11 12 13 14 15
11 H 0.000000
12 H 1.758318 0.000000
13 H 2.472027 3.041844 0.000000
14 O 5.695119 5.016037 3.959163 0.000000
15 H 4.833522 4.281790 4.527062 3.722150 0.000000
16 O 5.243327 5.341148 4.605759 4.434216 1.994024
17 H 5.903402 5.466181 4.837270 2.915675 1.757844
18 H 4.421708 4.519757 2.654037 2.586140 3.028107
19 H 5.659795 5.908815 4.673873 4.459209 2.793370
20 H 4.728464 3.660575 3.873843 1.979338 2.525826
21 H 5.770173 5.330856 3.717051 0.947850 4.322969
16 17 18 19 20
16 O 0.000000
17 H 2.059552 0.000000
18 H 2.660404 2.521812 0.000000
19 H 0.946979 2.301849 2.488690 0.000000
20 H 4.001741 2.735751 3.015351 4.439971 0.000000
21 H 4.684428 3.408907 2.434989 4.540409 2.783868
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.530969 0.496856 -0.422106
2 6 0 -1.490598 -0.980479 0.024321
3 6 0 -0.009299 -1.232095 0.357810
4 6 0 0.684264 0.002481 -0.228685
5 8 0 -0.261181 1.019885 -0.095586
6 6 0 -2.594278 1.347332 0.243150
7 1 0 -2.128096 -1.161128 0.881864
8 1 0 -1.821248 -1.646686 -0.766714
9 6 0 1.977101 0.376560 0.468030
10 1 0 -3.586381 0.989798 -0.015155
11 1 0 -2.505938 2.378927 -0.077429
12 1 0 -2.483581 1.314374 1.321825
13 1 0 -1.655060 0.547072 -1.502642
14 8 0 0.519158 -2.446312 -0.092891
15 1 0 1.750545 0.696272 1.476265
16 8 0 2.652411 1.440768 -0.138818
17 1 0 2.607875 -0.508232 0.525387
18 1 0 0.887528 -0.183553 -1.289696
19 1 0 2.948220 1.181488 -1.000235
20 1 0 0.133069 -1.243184 1.430656
21 1 0 0.352637 -2.543808 -1.020891
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0500619 1.3168414 0.8617247
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.4066099341 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.81D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.999997 0.002153 -0.001382 0.000105 Ang= 0.29 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749869400 A.U. after 11 cycles
NFock= 11 Conv=0.83D-08 -V/T= 2.0012
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 0.000007173 -0.000171358 -0.000005418
2 6 -0.000058577 0.000118067 0.000041226
3 6 0.000032093 -0.000110339 -0.000106380
4 6 -0.000132203 0.000114030 -0.000088812
5 8 0.000213313 0.000004132 0.000074955
6 6 -0.000030950 -0.000022046 -0.000074548
7 1 -0.000114672 0.000053966 0.000070071
8 1 0.000061975 0.000065605 -0.000020470
9 6 -0.000045797 -0.000028867 0.000006035
10 1 -0.000003247 0.000003832 0.000003716
11 1 -0.000000145 0.000009141 -0.000007225
12 1 -0.000011112 -0.000011429 0.000013038
13 1 0.000016715 0.000007787 0.000012341
14 8 0.000127625 -0.000040082 0.000085145
15 1 -0.000003899 0.000007579 -0.000011043
16 8 0.000008271 -0.000003690 0.000000031
17 1 -0.000002100 0.000007470 0.000004312
18 1 -0.000038676 0.000002958 0.000012923
19 1 -0.000002426 0.000000235 0.000002411
20 1 -0.000016750 -0.000003957 0.000019674
21 1 -0.000006610 -0.000003037 -0.000031982
-------------------------------------------------------------------
Cartesian Forces: Max 0.000213313 RMS 0.000060694
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000132347 RMS 0.000035425
Search for a local minimum.
Step number 52 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 42 44 46 47 48
49 50 51 52
DE= 2.86D-06 DEPred=-7.75D-06 R=-3.69D-01
Trust test=-3.69D-01 RLast= 5.58D-01 DXMaxT set to 5.00D-02
ITU= -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1 -1
ITU= 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1 1
ITU= 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00008 0.00227 0.00316 0.00332 0.00408
Eigenvalues --- 0.00517 0.02652 0.03352 0.04247 0.04430
Eigenvalues --- 0.05072 0.05212 0.05574 0.05595 0.05742
Eigenvalues --- 0.06088 0.06146 0.06347 0.06897 0.07282
Eigenvalues --- 0.08044 0.08368 0.08660 0.11739 0.12828
Eigenvalues --- 0.14257 0.14792 0.15810 0.16018 0.16063
Eigenvalues --- 0.16261 0.17148 0.17633 0.19515 0.23442
Eigenvalues --- 0.23854 0.26034 0.28093 0.29655 0.30516
Eigenvalues --- 0.31454 0.32936 0.33398 0.33454 0.33778
Eigenvalues --- 0.33853 0.33931 0.34011 0.34060 0.34702
Eigenvalues --- 0.35158 0.36099 0.39030 0.41804 0.43235
Eigenvalues --- 0.49063 0.54463
Eigenvalue 1 is 7.79D-05 Eigenvector:
D9 D8 D6 D5 D3
1 0.24378 0.24117 0.24102 0.23840 0.23386
D2 D7 D4 D27 D30
1 0.23125 0.21670 0.21394 -0.21324 -0.21317
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43
RFO step: Lambda=-1.17589081D-05.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.48355 0.51645 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.03998645 RMS(Int)= 0.00068570
Iteration 2 RMS(Cart)= 0.00099831 RMS(Int)= 0.00007890
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007890
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91744 0.00013 0.00243 -0.00014 0.00233 2.91976
R2 2.66749 -0.00004 0.00170 0.00037 0.00202 2.66951
R3 2.86373 -0.00001 0.00047 0.00015 0.00062 2.86435
R4 2.05753 -0.00002 -0.00087 -0.00011 -0.00098 2.05655
R5 2.90844 0.00010 -0.00237 -0.00062 -0.00292 2.90553
R6 2.04791 -0.00002 -0.00026 -0.00004 -0.00030 2.04761
R7 2.05181 -0.00003 0.00047 0.00010 0.00057 2.05238
R8 2.89639 -0.00005 -0.00292 0.00008 -0.00283 2.89356
R9 2.64340 -0.00004 -0.00086 0.00000 -0.00085 2.64255
R10 2.04527 -0.00001 0.00024 0.00005 0.00029 2.04556
R11 2.63662 -0.00004 0.00014 -0.00002 0.00005 2.63667
R12 2.86390 -0.00001 -0.00010 0.00003 -0.00007 2.86383
R13 2.07153 0.00003 0.00037 -0.00009 0.00028 2.07181
R14 2.05174 0.00000 0.00001 0.00001 0.00002 2.05176
R15 2.04821 0.00000 0.00001 0.00001 0.00002 2.04823
R16 2.05005 -0.00000 0.00013 0.00002 0.00015 2.05020
R17 2.04412 -0.00000 -0.00007 -0.00000 -0.00007 2.04405
R18 2.64349 0.00000 0.00030 -0.00001 0.00028 2.64377
R19 2.05626 0.00000 -0.00017 0.00004 -0.00013 2.05613
R20 1.79118 0.00002 0.00006 -0.00001 0.00005 1.79123
R21 1.78953 0.00000 -0.00003 0.00001 -0.00001 1.78952
A1 1.83812 0.00005 0.00223 0.00078 0.00319 1.84131
A2 2.01357 0.00002 -0.00078 -0.00082 -0.00171 2.01185
A3 1.91143 -0.00001 0.00059 0.00064 0.00122 1.91265
A4 1.89831 -0.00004 -0.00143 -0.00061 -0.00209 1.89622
A5 1.89125 0.00000 -0.00007 0.00007 -0.00005 1.89120
A6 1.90690 -0.00002 -0.00046 -0.00001 -0.00042 1.90648
A7 1.81756 -0.00012 -0.00252 0.00074 -0.00134 1.81622
A8 1.95298 0.00008 0.00588 -0.00025 0.00549 1.95847
A9 1.94821 0.00003 -0.00369 -0.00040 -0.00420 1.94400
A10 1.94707 0.00003 0.00445 0.00033 0.00462 1.95169
A11 1.92906 0.00007 -0.00311 -0.00119 -0.00439 1.92467
A12 1.87034 -0.00008 -0.00110 0.00072 -0.00031 1.87003
A13 1.79356 0.00002 -0.00410 0.00037 -0.00337 1.79018
A14 2.02161 0.00002 0.00065 -0.00089 -0.00038 2.02123
A15 1.92097 0.00002 -0.00000 0.00053 0.00045 1.92142
A16 1.98771 -0.00003 0.00442 -0.00046 0.00381 1.99152
A17 1.90502 0.00002 -0.00270 0.00015 -0.00263 1.90239
A18 1.83464 -0.00004 0.00140 0.00036 0.00183 1.83647
A19 1.81752 0.00003 -0.00501 0.00077 -0.00408 1.81344
A20 1.99208 -0.00003 0.00157 -0.00027 0.00117 1.99325
A21 1.89397 0.00001 0.00157 -0.00002 0.00158 1.89555
A22 1.93287 -0.00003 0.00007 -0.00054 -0.00053 1.93234
A23 1.91955 0.00004 0.00180 0.00015 0.00192 1.92147
A24 1.90569 -0.00001 -0.00006 -0.00004 -0.00006 1.90563
A25 1.89368 -0.00004 0.00288 0.00247 0.00553 1.89921
A26 1.93040 -0.00000 0.00011 0.00013 0.00023 1.93063
A27 1.92529 0.00002 -0.00042 -0.00008 -0.00050 1.92480
A28 1.92607 -0.00003 0.00041 0.00009 0.00049 1.92657
A29 1.89392 -0.00000 0.00006 -0.00001 0.00005 1.89397
A30 1.89631 0.00001 -0.00005 0.00001 -0.00004 1.89627
A31 1.89093 0.00001 -0.00011 -0.00014 -0.00025 1.89067
A32 1.89946 -0.00001 -0.00022 0.00020 -0.00002 1.89944
A33 1.98250 0.00002 -0.00020 -0.00012 -0.00032 1.98217
A34 1.89446 -0.00001 0.00023 0.00002 0.00025 1.89471
A35 1.85522 -0.00000 -0.00005 -0.00001 -0.00006 1.85516
A36 1.88874 0.00001 0.00016 0.00001 0.00017 1.88890
A37 1.94080 -0.00000 0.00009 -0.00008 0.00001 1.94081
A38 1.91598 -0.00005 -0.00023 0.00019 -0.00005 1.91593
A39 1.91465 -0.00000 -0.00004 0.00002 -0.00002 1.91464
D1 -0.18178 -0.00001 0.05447 0.00816 0.06265 -0.11914
D2 1.92380 -0.00000 0.06141 0.00888 0.07031 1.99411
D3 -2.26333 -0.00003 0.06148 0.00935 0.07078 -2.19255
D4 -2.27503 -0.00000 0.05515 0.00886 0.06403 -2.21099
D5 -0.16945 -0.00000 0.06209 0.00957 0.07170 -0.09775
D6 1.92661 -0.00003 0.06216 0.01004 0.07217 1.99878
D7 1.84861 0.00002 0.05587 0.00897 0.06488 1.91349
D8 -2.32900 0.00002 0.06281 0.00968 0.07255 -2.25645
D9 -0.23294 -0.00001 0.06288 0.01015 0.07302 -0.15992
D10 0.56655 0.00004 -0.03371 -0.00933 -0.04295 0.52359
D11 2.73440 0.00008 -0.03413 -0.01019 -0.04428 2.69012
D12 -1.47760 0.00003 -0.03551 -0.01050 -0.04599 -1.52358
D13 -1.11381 0.00003 -0.00515 -0.00221 -0.00730 -1.12111
D14 3.07398 0.00002 -0.00501 -0.00224 -0.00719 3.06679
D15 0.98508 0.00002 -0.00487 -0.00207 -0.00688 0.97820
D16 3.10945 -0.00002 -0.00647 -0.00225 -0.00878 3.10067
D17 1.01405 -0.00003 -0.00634 -0.00227 -0.00867 1.00538
D18 -1.07485 -0.00003 -0.00619 -0.00210 -0.00836 -1.08320
D19 1.04813 0.00001 -0.00531 -0.00198 -0.00728 1.04085
D20 -1.04727 0.00001 -0.00518 -0.00201 -0.00717 -1.05444
D21 -3.13617 0.00001 -0.00503 -0.00183 -0.00686 3.14016
D22 -0.21699 -0.00003 -0.05398 -0.00411 -0.05813 -0.27512
D23 -2.39543 -0.00001 -0.05692 -0.00326 -0.06021 -2.45564
D24 1.81031 0.00001 -0.05919 -0.00352 -0.06269 1.74762
D25 -2.32653 -0.00007 -0.06187 -0.00444 -0.06636 -2.39288
D26 1.77822 -0.00005 -0.06481 -0.00358 -0.06844 1.70978
D27 -0.29923 -0.00002 -0.06708 -0.00385 -0.07092 -0.37015
D28 1.87753 -0.00003 -0.06131 -0.00477 -0.06606 1.81147
D29 -0.30091 -0.00002 -0.06424 -0.00391 -0.06814 -0.36905
D30 -2.37836 0.00001 -0.06651 -0.00418 -0.07062 -2.44898
D31 0.55323 0.00008 0.03631 -0.00133 0.03501 0.58824
D32 2.66286 0.00004 0.03390 -0.00163 0.03227 2.69513
D33 -1.49105 0.00002 0.03606 -0.00189 0.03415 -1.45690
D34 2.75373 0.00009 0.03684 -0.00246 0.03442 2.78816
D35 -1.41983 0.00006 0.03443 -0.00276 0.03169 -1.38814
D36 0.70945 0.00003 0.03659 -0.00302 0.03357 0.74302
D37 -1.48547 0.00004 0.03949 -0.00219 0.03730 -1.44817
D38 0.62415 0.00000 0.03708 -0.00249 0.03456 0.65872
D39 2.75344 -0.00002 0.03924 -0.00274 0.03644 2.78988
D40 0.92191 0.00001 -0.00670 -0.00082 -0.00739 0.91452
D41 -1.15275 -0.00001 -0.00518 -0.00027 -0.00557 -1.15832
D42 3.04610 0.00001 -0.00527 -0.00043 -0.00570 3.04039
D43 -0.71483 -0.00007 -0.00165 0.00669 0.00490 -0.70992
D44 -2.86360 -0.00004 -0.00050 0.00685 0.00629 -2.85731
D45 1.31163 -0.00003 -0.00166 0.00715 0.00545 1.31708
D46 -1.15944 -0.00001 -0.00002 0.00072 0.00065 -1.15879
D47 3.06091 -0.00000 0.00032 0.00067 0.00095 3.06186
D48 0.89249 -0.00001 0.00017 0.00085 0.00098 0.89347
D49 0.88476 -0.00001 -0.00535 0.00114 -0.00416 0.88060
D50 -1.17808 -0.00001 -0.00501 0.00109 -0.00386 -1.18194
D51 2.93668 -0.00001 -0.00515 0.00127 -0.00383 2.93285
D52 3.00092 0.00001 -0.00310 0.00096 -0.00215 2.99877
D53 0.93808 0.00001 -0.00276 0.00091 -0.00185 0.93623
D54 -1.23034 0.00000 -0.00290 0.00109 -0.00182 -1.23216
D55 -1.14777 -0.00000 -0.00255 -0.00058 -0.00313 -1.15090
D56 3.04723 0.00001 -0.00212 -0.00075 -0.00287 3.04436
D57 0.99536 -0.00000 -0.00233 -0.00071 -0.00304 0.99232
Item Value Threshold Converged?
Maximum Force 0.000132 0.000450 YES
RMS Force 0.000035 0.000300 YES
Maximum Displacement 0.166574 0.001800 NO
RMS Displacement 0.039988 0.001200 NO
Predicted change in Energy=-7.145773D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.281328 -5.086830 1.766510
2 6 0 7.011371 -4.610968 3.211476
3 6 0 7.149425 -5.887606 4.057148
4 6 0 7.074859 -6.995450 3.002768
5 8 0 7.689317 -6.434263 1.882822
6 6 0 8.354696 -4.318045 1.021967
7 1 0 7.706976 -3.842112 3.526230
8 1 0 6.011570 -4.198948 3.312418
9 6 0 7.765780 -8.283057 3.404464
10 1 0 8.054600 -3.284551 0.878163
11 1 0 8.530297 -4.763947 0.049790
12 1 0 9.286047 -4.334666 1.578169
13 1 0 6.356430 -5.056977 1.193778
14 8 0 6.229143 -6.029229 5.100453
15 1 0 8.829848 -8.101435 3.473547
16 8 0 7.603634 -9.317840 2.476995
17 1 0 7.406073 -8.576680 4.388470
18 1 0 6.020068 -7.204201 2.788682
19 1 0 6.693053 -9.575489 2.442114
20 1 0 8.122445 -5.916588 4.530556
21 1 0 5.348041 -5.923117 4.767480
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545072 0.000000
3 C 2.430157 1.537539 0.000000
4 C 2.283374 2.394440 1.531207 0.000000
5 O 1.412642 2.355702 2.306081 1.395266 0.000000
6 C 1.515748 2.585396 3.623330 3.567920 2.379533
7 H 2.197069 1.083548 2.185585 3.258393 3.069258
8 H 2.188710 1.086072 2.168157 3.007806 3.139301
9 C 3.624011 3.753747 2.558139 1.515474 2.395680
10 H 2.152979 2.879594 4.207277 4.386868 3.326177
11 H 2.147394 3.510953 4.385012 3.977183 2.618627
12 H 2.149447 2.813927 3.622446 3.741471 2.655309
13 H 1.088278 2.167712 3.085073 2.747047 2.036734
14 O 3.620827 2.488289 1.398378 2.459492 3.556586
15 H 3.794698 3.944477 2.839974 2.127162 2.571124
16 O 4.302339 4.800508 3.803905 2.439167 2.945403
17 H 4.366840 4.155475 2.721536 2.128417 3.308844
18 H 2.668122 2.808254 2.148924 1.096355 2.049336
19 H 4.577179 5.033857 4.051801 2.667716 3.342552
20 H 3.005982 2.163123 1.082462 2.143716 2.732413
21 H 3.666442 2.628602 1.936702 2.691841 3.750212
6 7 8 9 10
6 C 0.000000
7 H 2.630092 0.000000
8 H 3.278809 1.745694 0.000000
9 C 4.663093 4.443003 4.445860 0.000000
10 H 1.085747 2.728365 3.306916 5.608090 0.000000
11 H 1.083878 3.689616 4.160282 4.921632 1.760994
12 H 1.084920 2.555585 3.707862 4.608292 1.763295
13 H 2.137429 2.956383 2.311661 4.157041 2.474851
14 O 4.907155 3.073378 2.567944 3.212066 5.356611
15 H 4.533216 4.405162 4.816436 1.081665 5.526246
16 O 5.261098 5.576304 5.425464 1.399023 6.257812
17 H 5.510826 4.821839 4.718799 1.088059 6.383531
18 H 4.111164 3.833181 3.050560 2.142575 4.811763
19 H 5.693733 5.922412 5.488993 1.935779 6.623870
20 H 3.862574 2.341951 2.981601 2.644895 4.502465
21 H 5.064099 3.381694 2.351645 3.643157 5.423493
11 12 13 14 15
11 H 0.000000
12 H 1.758233 0.000000
13 H 2.473918 3.041734 0.000000
14 O 5.692578 4.962125 4.027851 0.000000
15 H 4.790685 4.241359 4.536945 3.701962 0.000000
16 O 5.242897 5.335769 4.621376 4.425688 1.994081
17 H 5.884297 5.424645 4.867866 2.895097 1.757862
18 H 4.444954 4.512892 2.695817 2.601645 3.028025
19 H 5.678875 5.910689 4.699852 4.456224 2.793310
20 H 4.644587 3.545847 3.871928 1.980420 2.528091
21 H 5.807497 5.310628 3.812925 0.947877 4.306078
16 17 18 19 20
16 O 0.000000
17 H 2.059633 0.000000
18 H 2.659380 2.522703 0.000000
19 H 0.946973 2.300939 2.489182 0.000000
20 H 4.006844 2.758526 3.018620 4.448855 0.000000
21 H 4.675272 3.379429 2.451212 4.533896 2.784509
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.535241 0.509512 -0.430908
2 6 0 -1.490268 -0.983226 -0.034727
3 6 0 -0.022214 -1.222298 0.354742
4 6 0 0.682519 0.002999 -0.233980
5 8 0 -0.259848 1.024252 -0.108458
6 6 0 -2.586187 1.336862 0.282181
7 1 0 -2.165733 -1.210971 0.781334
8 1 0 -1.767550 -1.622540 -0.867759
9 6 0 1.972798 0.374905 0.468536
10 1 0 -3.583264 0.993648 0.023551
11 1 0 -2.497542 2.379942 0.001260
12 1 0 -2.461266 1.261278 1.357232
13 1 0 -1.678530 0.597447 -1.506122
14 8 0 0.523726 -2.444450 -0.049924
15 1 0 1.741490 0.702243 1.473199
16 8 0 2.657001 1.432090 -0.140963
17 1 0 2.598899 -0.512449 0.535408
18 1 0 0.891274 -0.188771 -1.293055
19 1 0 2.959150 1.165012 -0.997779
20 1 0 0.084053 -1.206274 1.431856
21 1 0 0.383547 -2.566227 -0.979435
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0543991 1.3166129 0.8633422
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.5283919943 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.85D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.999999 -0.000928 0.000742 0.000291 Ang= -0.14 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749881768 A.U. after 11 cycles
NFock= 11 Conv=0.28D-08 -V/T= 2.0012
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 0.000016954 -0.000066001 -0.000007773
2 6 -0.000016028 -0.000033783 -0.000039291
3 6 -0.000043383 -0.000058244 -0.000028739
4 6 -0.000043955 0.000065299 -0.000025094
5 8 0.000088608 0.000032388 0.000001376
6 6 -0.000006012 -0.000007057 -0.000040799
7 1 -0.000057948 0.000033663 0.000036369
8 1 0.000038102 0.000035518 -0.000000850
9 6 -0.000037625 -0.000033936 0.000015132
10 1 -0.000000654 0.000001620 0.000003838
11 1 -0.000004465 0.000004428 -0.000000469
12 1 0.000000091 -0.000001591 0.000003760
13 1 0.000009691 0.000003536 0.000012315
14 8 0.000054416 -0.000022940 0.000090024
15 1 0.000000657 0.000014460 -0.000005418
16 8 -0.000001303 -0.000011474 0.000001168
17 1 0.000004550 0.000004865 0.000001048
18 1 -0.000012948 0.000017271 -0.000006790
19 1 0.000004456 0.000004848 -0.000001361
20 1 -0.000004939 0.000020540 0.000006819
21 1 0.000011737 -0.000003410 -0.000015264
-------------------------------------------------------------------
Cartesian Forces: Max 0.000090024 RMS 0.000029900
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000051393 RMS 0.000016927
Search for a local minimum.
Step number 53 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 48 49 50 51
52 53
DE= -1.24D-05 DEPred=-7.15D-06 R= 1.73D+00
TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4090D-02 9.4783D-01
Trust test= 1.73D+00 RLast= 3.16D-01 DXMaxT set to 8.41D-02
ITU= 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1 1
ITU= -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1 -1
ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00003 0.00225 0.00313 0.00331 0.00405
Eigenvalues --- 0.00457 0.02662 0.03357 0.04232 0.04444
Eigenvalues --- 0.05079 0.05195 0.05571 0.05599 0.05749
Eigenvalues --- 0.06078 0.06158 0.06367 0.06911 0.07270
Eigenvalues --- 0.08017 0.08325 0.08657 0.11740 0.12753
Eigenvalues --- 0.14262 0.14824 0.15784 0.16017 0.16068
Eigenvalues --- 0.16258 0.17145 0.17626 0.19474 0.23409
Eigenvalues --- 0.23763 0.25994 0.27918 0.29613 0.30520
Eigenvalues --- 0.31273 0.32873 0.33399 0.33452 0.33777
Eigenvalues --- 0.33853 0.33932 0.34008 0.34066 0.34710
Eigenvalues --- 0.35158 0.36111 0.38974 0.42000 0.43233
Eigenvalues --- 0.49061 0.54397
Eigenvalue 1 is 3.11D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.23771 0.23563 0.23523 0.23315 0.22947
D2 D27 D30 D7 D26
1 0.22700 -0.21839 -0.21815 0.21165 -0.21066
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44
RFO step: Lambda=-7.45274861D-06.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.11873 0.93977 0.40179 -0.46029 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00630271 RMS(Int)= 0.00008765
Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00008626
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008626
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91976 0.00004 -0.00037 0.00010 -0.00021 2.91955
R2 2.66951 -0.00004 -0.00037 0.00002 -0.00039 2.66911
R3 2.86435 0.00001 -0.00014 0.00002 -0.00012 2.86423
R4 2.05655 -0.00001 0.00017 -0.00003 0.00014 2.05669
R5 2.90553 0.00004 0.00053 -0.00003 0.00057 2.90609
R6 2.04761 -0.00000 0.00009 -0.00004 0.00005 2.04766
R7 2.05238 -0.00002 -0.00010 -0.00001 -0.00011 2.05227
R8 2.89356 -0.00002 0.00026 0.00012 0.00036 2.89393
R9 2.64255 0.00001 0.00013 -0.00003 0.00010 2.64265
R10 2.04556 -0.00000 -0.00005 -0.00000 -0.00005 2.04551
R11 2.63667 0.00002 0.00007 0.00004 0.00004 2.63671
R12 2.86383 0.00001 0.00002 -0.00002 -0.00000 2.86383
R13 2.07181 0.00001 -0.00001 0.00002 0.00001 2.07182
R14 2.05176 0.00000 -0.00001 0.00001 -0.00000 2.05176
R15 2.04823 -0.00000 -0.00002 0.00001 -0.00001 2.04823
R16 2.05020 0.00000 -0.00002 -0.00000 -0.00003 2.05017
R17 2.04405 0.00000 0.00002 0.00001 0.00002 2.04407
R18 2.64377 0.00000 -0.00004 0.00001 -0.00003 2.64374
R19 2.05613 -0.00000 0.00000 -0.00001 -0.00000 2.05613
R20 1.79123 -0.00001 0.00004 -0.00006 -0.00002 1.79121
R21 1.78952 -0.00001 -0.00001 0.00001 0.00000 1.78952
A1 1.84131 0.00001 -0.00083 0.00001 -0.00059 1.84072
A2 2.01185 0.00003 0.00054 0.00011 0.00052 2.01238
A3 1.91265 -0.00001 -0.00033 -0.00006 -0.00040 1.91225
A4 1.89622 -0.00001 0.00051 0.00006 0.00048 1.89670
A5 1.89120 0.00000 0.00004 -0.00003 -0.00006 1.89114
A6 1.90648 -0.00001 0.00004 -0.00009 0.00001 1.90649
A7 1.81622 -0.00000 -0.00036 -0.00006 0.00007 1.81629
A8 1.95847 0.00002 -0.00056 0.00016 -0.00055 1.95792
A9 1.94400 0.00001 0.00075 -0.00000 0.00063 1.94463
A10 1.95169 0.00000 -0.00069 0.00021 -0.00065 1.95104
A11 1.92467 0.00001 0.00114 -0.00018 0.00085 1.92551
A12 1.87003 -0.00003 -0.00025 -0.00012 -0.00030 1.86973
A13 1.79018 -0.00003 -0.00014 0.00013 0.00034 1.79053
A14 2.02123 0.00004 0.00061 -0.00011 0.00036 2.02160
A15 1.92142 0.00000 -0.00019 -0.00010 -0.00037 1.92106
A16 1.99152 0.00001 -0.00011 -0.00001 -0.00026 1.99127
A17 1.90239 0.00003 0.00026 0.00007 0.00026 1.90265
A18 1.83647 -0.00004 -0.00043 0.00001 -0.00034 1.83613
A19 1.81344 0.00003 0.00018 -0.00010 0.00024 1.81368
A20 1.99325 -0.00002 -0.00006 0.00012 -0.00006 1.99319
A21 1.89555 0.00000 -0.00016 -0.00008 -0.00022 1.89533
A22 1.93234 -0.00001 0.00032 -0.00000 0.00026 1.93260
A23 1.92147 0.00001 -0.00031 -0.00004 -0.00038 1.92110
A24 1.90563 0.00000 0.00000 0.00009 0.00013 1.90576
A25 1.89921 -0.00002 -0.00178 0.00008 -0.00146 1.89775
A26 1.93063 -0.00000 -0.00008 0.00001 -0.00007 1.93057
A27 1.92480 0.00000 0.00004 0.00005 0.00009 1.92489
A28 1.92657 -0.00000 -0.00006 -0.00004 -0.00010 1.92647
A29 1.89397 0.00000 0.00000 -0.00001 -0.00001 1.89396
A30 1.89627 0.00000 0.00001 -0.00001 -0.00000 1.89626
A31 1.89067 0.00000 0.00009 -0.00001 0.00008 1.89076
A32 1.89944 -0.00002 -0.00014 0.00007 -0.00008 1.89936
A33 1.98217 0.00001 0.00011 -0.00002 0.00009 1.98226
A34 1.89471 -0.00000 -0.00001 -0.00004 -0.00005 1.89465
A35 1.85516 0.00000 -0.00002 0.00007 0.00005 1.85521
A36 1.88890 0.00000 -0.00002 -0.00002 -0.00004 1.88887
A37 1.94081 -0.00000 0.00007 -0.00005 0.00002 1.94083
A38 1.91593 -0.00003 -0.00004 -0.00003 -0.00007 1.91586
A39 1.91464 -0.00000 -0.00005 0.00007 0.00002 1.91466
D1 -0.11914 -0.00000 -0.01059 -0.00007 -0.01064 -0.12977
D2 1.99411 0.00001 -0.01194 0.00024 -0.01167 1.98244
D3 -2.19255 -0.00002 -0.01214 0.00019 -0.01200 -2.20455
D4 -2.21099 -0.00000 -0.01096 -0.00021 -0.01114 -2.22213
D5 -0.09775 0.00000 -0.01231 0.00009 -0.01217 -0.10992
D6 1.99878 -0.00002 -0.01250 0.00004 -0.01250 1.98628
D7 1.91349 0.00000 -0.01115 -0.00013 -0.01122 1.90227
D8 -2.25645 0.00001 -0.01250 0.00017 -0.01225 -2.26870
D9 -0.15992 -0.00001 -0.01270 0.00013 -0.01258 -0.17250
D10 0.52359 0.00000 0.00852 0.00003 0.00865 0.53224
D11 2.69012 0.00003 0.00896 0.00020 0.00919 2.69932
D12 -1.52358 0.00001 0.00931 0.00012 0.00944 -1.51414
D13 -1.12111 0.00001 0.00164 0.00008 0.00179 -1.11932
D14 3.06679 0.00001 0.00166 0.00004 0.00178 3.06857
D15 0.97820 0.00001 0.00156 0.00005 0.00168 0.97988
D16 3.10067 -0.00001 0.00200 -0.00005 0.00186 3.10253
D17 1.00538 -0.00001 0.00202 -0.00008 0.00185 1.00723
D18 -1.08320 -0.00001 0.00192 -0.00008 0.00175 -1.08145
D19 1.04085 0.00000 0.00164 0.00000 0.00165 1.04250
D20 -1.05444 0.00000 0.00166 -0.00003 0.00164 -1.05280
D21 3.14016 0.00000 0.00156 -0.00003 0.00154 -3.14148
D22 -0.27512 -0.00001 0.00857 0.00009 0.00864 -0.26647
D23 -2.45564 -0.00002 0.00844 0.00007 0.00849 -2.44715
D24 1.74762 0.00000 0.00873 0.00021 0.00896 1.75658
D25 -2.39288 -0.00003 0.00983 -0.00017 0.00961 -2.38328
D26 1.70978 -0.00004 0.00971 -0.00019 0.00946 1.71923
D27 -0.37015 -0.00002 0.00999 -0.00006 0.00993 -0.36022
D28 1.81147 -0.00000 0.00985 -0.00003 0.00984 1.82132
D29 -0.36905 -0.00001 0.00972 -0.00006 0.00969 -0.35936
D30 -2.44898 0.00001 0.01001 0.00008 0.01016 -2.43881
D31 0.58824 0.00002 -0.00376 -0.00012 -0.00385 0.58439
D32 2.69513 0.00001 -0.00328 -0.00012 -0.00340 2.69173
D33 -1.45690 0.00000 -0.00343 0.00001 -0.00344 -1.46034
D34 2.78816 0.00005 -0.00318 -0.00017 -0.00331 2.78485
D35 -1.38814 0.00004 -0.00270 -0.00018 -0.00286 -1.39100
D36 0.74302 0.00003 -0.00284 -0.00004 -0.00289 0.74013
D37 -1.44817 0.00003 -0.00361 -0.00011 -0.00372 -1.45188
D38 0.65872 0.00001 -0.00312 -0.00011 -0.00327 0.65545
D39 2.78988 0.00000 -0.00327 0.00002 -0.00331 2.78657
D40 0.91452 -0.00000 0.00120 0.00003 0.00136 0.91589
D41 -1.15832 0.00001 0.00101 -0.00006 0.00082 -1.15750
D42 3.04039 -0.00000 0.00102 -0.00015 0.00087 3.04127
D43 -0.70992 -0.00003 -0.00296 0.00009 -0.00303 -0.71295
D44 -2.85731 -0.00001 -0.00318 0.00001 -0.00324 -2.86055
D45 1.31708 -0.00001 -0.00320 -0.00007 -0.00332 1.31376
D46 -1.15879 -0.00001 -0.00021 -0.00012 -0.00037 -1.15916
D47 3.06186 -0.00001 -0.00016 -0.00024 -0.00043 3.06142
D48 0.89347 -0.00001 -0.00032 -0.00013 -0.00049 0.89298
D49 0.88060 0.00000 0.00021 -0.00018 0.00008 0.88067
D50 -1.18194 0.00000 0.00026 -0.00029 0.00001 -1.18193
D51 2.93285 -0.00000 0.00010 -0.00018 -0.00004 2.93281
D52 2.99877 0.00001 0.00003 -0.00017 -0.00015 2.99863
D53 0.93623 0.00000 0.00008 -0.00028 -0.00021 0.93602
D54 -1.23216 -0.00000 -0.00008 -0.00017 -0.00026 -1.23242
D55 -1.15090 -0.00000 0.00045 0.00035 0.00080 -1.15010
D56 3.04436 0.00001 0.00058 0.00023 0.00081 3.04518
D57 0.99232 0.00000 0.00057 0.00024 0.00081 0.99314
Item Value Threshold Converged?
Maximum Force 0.000051 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.024745 0.001800 NO
RMS Displacement 0.006304 0.001200 NO
Predicted change in Energy=-7.239783D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.283031 -5.087456 1.768774
2 6 0 7.017740 -4.610516 3.214128
3 6 0 7.147266 -5.888793 4.059217
4 6 0 7.076704 -6.995640 3.003236
5 8 0 7.695019 -6.433380 1.885928
6 6 0 8.350598 -4.316768 1.018011
7 1 0 7.720070 -3.847635 3.528574
8 1 0 6.021693 -4.189991 3.316471
9 6 0 7.765938 -8.283711 3.406337
10 1 0 8.047454 -3.283997 0.875428
11 1 0 8.521866 -4.762682 0.045071
12 1 0 9.284944 -4.331112 1.569203
13 1 0 6.355317 -5.061261 1.200290
14 8 0 6.220311 -6.029778 5.096754
15 1 0 8.829780 -8.102257 3.479402
16 8 0 7.606966 -9.317765 2.477529
17 1 0 7.402674 -8.577993 4.388837
18 1 0 6.022668 -7.203911 2.784984
19 1 0 6.696367 -9.574779 2.438657
20 1 0 8.117127 -5.920282 4.538846
21 1 0 5.341467 -5.922295 4.758326
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.544959 0.000000
3 C 2.430371 1.537838 0.000000
4 C 2.282024 2.395156 1.531400 0.000000
5 O 1.412434 2.354921 2.306468 1.395287 0.000000
6 C 1.515687 2.585677 3.628803 3.569353 2.379729
7 H 2.196602 1.083573 2.185409 3.255739 3.063494
8 H 2.189014 1.086014 2.168989 3.013774 3.143130
9 C 3.623653 3.753546 2.558250 1.515474 2.395913
10 H 2.152876 2.879146 4.210916 4.387051 3.326250
11 H 2.147403 3.511192 4.389877 3.978106 2.619859
12 H 2.149312 2.814970 3.632659 3.745996 2.654752
13 H 1.088354 2.167377 3.079847 2.740955 2.036569
14 O 3.618397 2.488872 1.398430 2.459496 3.556271
15 H 3.795748 3.942856 2.840152 2.127113 2.571380
16 O 4.301485 4.800829 3.804065 2.439223 2.945746
17 H 4.366107 4.155597 2.721338 2.128377 3.308985
18 H 2.664690 2.810699 2.148936 1.096359 2.049091
19 H 4.574821 5.034734 4.051669 2.667464 3.342335
20 H 3.010417 2.163103 1.082435 2.144055 2.734853
21 H 3.661154 2.629678 1.936694 2.691368 3.748478
6 7 8 9 10
6 C 0.000000
7 H 2.630699 0.000000
8 H 3.274567 1.745475 0.000000
9 C 4.667180 4.437998 4.450732 0.000000
10 H 1.085745 2.732042 3.298973 5.610873 0.000000
11 H 1.083875 3.689848 4.157029 4.926173 1.760985
12 H 1.084906 2.553765 3.704277 4.615786 1.763280
13 H 2.137439 2.959113 2.312713 4.152190 2.475385
14 O 4.910059 3.077372 2.567815 3.213517 5.356992
15 H 4.540704 4.397236 4.818477 1.081677 5.532481
16 O 5.262428 5.571339 5.432401 1.399008 6.258364
17 H 5.515348 4.818411 4.723520 1.088057 6.386406
18 H 4.108168 3.833887 3.060423 2.142671 4.807482
19 H 5.692223 5.919128 5.497425 1.935780 6.621410
20 H 3.875828 2.339694 2.979757 2.644184 4.513921
21 H 5.061872 3.387368 2.354258 3.644478 5.418476
11 12 13 14 15
11 H 0.000000
12 H 1.758271 0.000000
13 H 2.473381 3.041699 0.000000
14 O 5.694049 4.972028 4.017299 0.000000
15 H 4.800229 4.251772 4.534862 3.704096 0.000000
16 O 5.244299 5.339230 4.616903 4.426513 1.994113
17 H 5.888759 5.434084 4.861193 2.896987 1.757847
18 H 4.439899 4.513706 2.685676 2.600372 3.028056
19 H 5.676088 5.912083 4.692730 4.456361 2.793372
20 H 4.658096 3.564834 3.871414 1.980193 2.528104
21 H 5.802965 5.315391 3.798538 0.947868 4.307692
16 17 18 19 20
16 O 0.000000
17 H 2.059635 0.000000
18 H 2.659494 2.522868 0.000000
19 H 0.946973 2.301229 2.488942 0.000000
20 H 4.006518 2.756152 3.018359 4.448000 0.000000
21 H 4.675867 3.381986 2.449623 4.534011 2.784325
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.534566 0.507226 -0.429178
2 6 0 -1.489923 -0.983612 -0.026303
3 6 0 -0.019609 -1.223859 0.355011
4 6 0 0.682515 0.003639 -0.232747
5 8 0 -0.260811 1.023608 -0.103805
6 6 0 -2.589123 1.337282 0.275253
7 1 0 -2.160020 -1.205444 0.795824
8 1 0 -1.774952 -1.626733 -0.853697
9 6 0 1.973831 0.375550 0.467856
10 1 0 -3.584774 0.991069 0.015143
11 1 0 -2.501023 2.378816 -0.011504
12 1 0 -2.467857 1.268132 1.351140
13 1 0 -1.673169 0.589893 -1.505500
14 8 0 0.524898 -2.444458 -0.056395
15 1 0 1.744125 0.700867 1.473555
16 8 0 2.655912 1.434411 -0.141080
17 1 0 2.600834 -0.511368 0.531979
18 1 0 0.889183 -0.185929 -1.292632
19 1 0 2.956045 1.169367 -0.999234
20 1 0 0.091614 -1.211922 1.431651
21 1 0 0.381256 -2.562595 -0.985838
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0540942 1.3163596 0.8629015
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.5000855862 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.85D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000068 -0.000093 -0.000299 Ang= 0.04 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749881013 A.U. after 10 cycles
NFock= 10 Conv=0.20D-08 -V/T= 2.0012
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 0.000014154 -0.000045534 0.000000642
2 6 -0.000042454 0.000009450 -0.000006709
3 6 0.000032385 -0.000032614 -0.000032043
4 6 -0.000045089 0.000061245 -0.000020352
5 8 0.000060911 0.000002205 0.000012841
6 6 -0.000003347 -0.000010874 -0.000017725
7 1 -0.000033600 0.000016814 0.000026247
8 1 0.000013692 0.000021259 -0.000010737
9 6 -0.000026610 -0.000011672 0.000007788
10 1 -0.000002178 -0.000000379 0.000002388
11 1 -0.000001745 0.000002195 -0.000000148
12 1 -0.000000035 -0.000001387 0.000003157
13 1 0.000002803 0.000004446 0.000003562
14 8 0.000040775 -0.000014987 0.000034882
15 1 -0.000003130 0.000002746 -0.000006928
16 8 0.000004629 -0.000002768 -0.000002240
17 1 0.000000450 0.000001592 0.000002639
18 1 -0.000007845 0.000000563 0.000003681
19 1 0.000003600 0.000003582 0.000003342
20 1 -0.000000737 -0.000005081 0.000004460
21 1 -0.000006631 -0.000000800 -0.000008748
-------------------------------------------------------------------
Cartesian Forces: Max 0.000061245 RMS 0.000019998
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000033710 RMS 0.000011204
Search for a local minimum.
Step number 54 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 48 49 50 51
52 53 54
DE= 7.55D-07 DEPred=-7.24D-07 R=-1.04D+00
Trust test=-1.04D+00 RLast= 4.98D-02 DXMaxT set to 5.00D-02
ITU= -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0 -1
ITU= 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1 1
ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00003 0.00224 0.00316 0.00330 0.00404
Eigenvalues --- 0.00475 0.02636 0.03357 0.04227 0.04443
Eigenvalues --- 0.05087 0.05188 0.05571 0.05615 0.05767
Eigenvalues --- 0.06087 0.06174 0.06381 0.06967 0.07267
Eigenvalues --- 0.08010 0.08296 0.08680 0.11754 0.12741
Eigenvalues --- 0.14282 0.14805 0.15779 0.16019 0.16057
Eigenvalues --- 0.16246 0.17147 0.17615 0.19848 0.23488
Eigenvalues --- 0.23713 0.25979 0.27819 0.29551 0.30515
Eigenvalues --- 0.31199 0.32868 0.33407 0.33451 0.33778
Eigenvalues --- 0.33852 0.33935 0.34006 0.34089 0.34719
Eigenvalues --- 0.35158 0.36052 0.38969 0.42271 0.43246
Eigenvalues --- 0.49053 0.54366
Eigenvalue 1 is 3.44D-05 Eigenvector:
D9 D8 D6 D5 D3
1 0.23662 0.23458 0.23439 0.23235 0.22852
D2 D27 D30 D26 D29
1 0.22649 -0.21945 -0.21873 -0.21186 -0.21114
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45
RFO step: Lambda=-7.45226677D-06.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.03192269 RMS(Int)= 0.00044133
Iteration 2 RMS(Cart)= 0.00063782 RMS(Int)= 0.00008824
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008824
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91955 0.00003 0.00000 0.00165 0.00157 2.92112
R2 2.66911 -0.00002 0.00000 0.00159 0.00160 2.67071
R3 2.86423 -0.00000 0.00000 0.00049 0.00049 2.86472
R4 2.05669 -0.00000 0.00000 -0.00076 -0.00076 2.05593
R5 2.90609 0.00003 0.00000 -0.00246 -0.00251 2.90359
R6 2.04766 -0.00000 0.00000 -0.00018 -0.00018 2.04748
R7 2.05227 -0.00001 0.00000 0.00046 0.00046 2.05273
R8 2.89393 -0.00003 0.00000 -0.00225 -0.00220 2.89172
R9 2.64265 -0.00000 0.00000 -0.00062 -0.00062 2.64203
R10 2.04551 0.00000 0.00000 0.00024 0.00024 2.04574
R11 2.63671 -0.00001 0.00000 0.00016 0.00023 2.63694
R12 2.86383 -0.00000 0.00000 -0.00003 -0.00003 2.86380
R13 2.07182 0.00001 0.00000 0.00019 0.00019 2.07201
R14 2.05176 -0.00000 0.00000 0.00001 0.00001 2.05177
R15 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823
R16 2.05017 0.00000 0.00000 0.00013 0.00013 2.05031
R17 2.04407 -0.00000 0.00000 -0.00005 -0.00005 2.04402
R18 2.64374 -0.00000 0.00000 0.00022 0.00022 2.64396
R19 2.05613 0.00000 0.00000 -0.00011 -0.00011 2.05602
R20 1.79121 0.00001 0.00000 0.00004 0.00004 1.79125
R21 1.78952 -0.00000 0.00000 -0.00004 -0.00004 1.78948
A1 1.84072 0.00001 0.00000 0.00224 0.00196 1.84268
A2 2.01238 0.00001 0.00000 -0.00129 -0.00115 2.01123
A3 1.91225 -0.00001 0.00000 0.00102 0.00104 1.91329
A4 1.89670 -0.00001 0.00000 -0.00160 -0.00150 1.89520
A5 1.89114 0.00000 0.00000 0.00004 0.00012 1.89126
A6 1.90649 -0.00000 0.00000 -0.00031 -0.00038 1.90611
A7 1.81629 -0.00003 0.00000 -0.00125 -0.00176 1.81453
A8 1.95792 0.00002 0.00000 0.00429 0.00443 1.96235
A9 1.94463 0.00001 0.00000 -0.00309 -0.00296 1.94167
A10 1.95104 -0.00000 0.00000 0.00355 0.00373 1.95477
A11 1.92551 0.00002 0.00000 -0.00326 -0.00315 1.92236
A12 1.86973 -0.00002 0.00000 -0.00034 -0.00042 1.86931
A13 1.79053 -0.00001 0.00000 -0.00315 -0.00346 1.78706
A14 2.02160 0.00001 0.00000 -0.00006 0.00006 2.02166
A15 1.92106 0.00001 0.00000 0.00033 0.00040 1.92146
A16 1.99127 -0.00001 0.00000 0.00326 0.00338 1.99465
A17 1.90265 0.00001 0.00000 -0.00198 -0.00191 1.90075
A18 1.83613 -0.00002 0.00000 0.00137 0.00130 1.83744
A19 1.81368 0.00002 0.00000 -0.00323 -0.00336 1.81032
A20 1.99319 -0.00001 0.00000 0.00100 0.00111 1.99430
A21 1.89533 0.00000 0.00000 0.00121 0.00117 1.89650
A22 1.93260 -0.00001 0.00000 -0.00036 -0.00031 1.93229
A23 1.92110 0.00001 0.00000 0.00144 0.00147 1.92256
A24 1.90576 -0.00000 0.00000 -0.00007 -0.00009 1.90566
A25 1.89775 -0.00002 0.00000 0.00423 0.00394 1.90169
A26 1.93057 -0.00000 0.00000 0.00013 0.00013 1.93070
A27 1.92489 0.00000 0.00000 -0.00046 -0.00046 1.92442
A28 1.92647 -0.00000 0.00000 0.00050 0.00050 1.92697
A29 1.89396 0.00000 0.00000 0.00005 0.00005 1.89401
A30 1.89626 0.00000 0.00000 -0.00003 -0.00003 1.89623
A31 1.89076 0.00000 0.00000 -0.00019 -0.00019 1.89057
A32 1.89936 -0.00001 0.00000 -0.00013 -0.00013 1.89923
A33 1.98226 0.00001 0.00000 -0.00019 -0.00019 1.98207
A34 1.89465 -0.00000 0.00000 0.00024 0.00024 1.89489
A35 1.85521 -0.00000 0.00000 -0.00009 -0.00009 1.85512
A36 1.88887 0.00000 0.00000 0.00013 0.00013 1.88900
A37 1.94083 -0.00000 0.00000 0.00004 0.00004 1.94088
A38 1.91586 -0.00001 0.00000 -0.00001 -0.00001 1.91584
A39 1.91466 -0.00001 0.00000 -0.00007 -0.00007 1.91459
D1 -0.12977 0.00001 0.00000 0.05012 0.05011 -0.07967
D2 1.98244 -0.00000 0.00000 0.05593 0.05589 2.03833
D3 -2.20455 -0.00001 0.00000 0.05628 0.05634 -2.14821
D4 -2.22213 0.00001 0.00000 0.05132 0.05129 -2.17084
D5 -0.10992 0.00000 0.00000 0.05712 0.05707 -0.05285
D6 1.98628 -0.00001 0.00000 0.05747 0.05751 2.04380
D7 1.90227 0.00001 0.00000 0.05187 0.05181 1.95408
D8 -2.26870 0.00000 0.00000 0.05767 0.05759 -2.21111
D9 -0.17250 -0.00000 0.00000 0.05803 0.05803 -0.11447
D10 0.53224 0.00000 0.00000 -0.03462 -0.03470 0.49754
D11 2.69932 0.00002 0.00000 -0.03573 -0.03575 2.66356
D12 -1.51414 0.00001 0.00000 -0.03698 -0.03698 -1.55112
D13 -1.11932 0.00001 0.00000 -0.00578 -0.00587 -1.12518
D14 3.06857 0.00001 0.00000 -0.00562 -0.00571 3.06286
D15 0.97988 0.00001 0.00000 -0.00541 -0.00550 0.97439
D16 3.10253 -0.00001 0.00000 -0.00667 -0.00656 3.09597
D17 1.00723 -0.00001 0.00000 -0.00651 -0.00641 1.00083
D18 -1.08145 -0.00001 0.00000 -0.00630 -0.00620 -1.08765
D19 1.04250 0.00000 0.00000 -0.00562 -0.00563 1.03687
D20 -1.05280 0.00000 0.00000 -0.00546 -0.00548 -1.05827
D21 -3.14148 0.00000 0.00000 -0.00525 -0.00527 3.13644
D22 -0.26647 -0.00002 0.00000 -0.04638 -0.04636 -0.31283
D23 -2.44715 -0.00001 0.00000 -0.04813 -0.04811 -2.49526
D24 1.75658 -0.00000 0.00000 -0.05013 -0.05016 1.70642
D25 -2.38328 -0.00002 0.00000 -0.05266 -0.05261 -2.43589
D26 1.71923 -0.00002 0.00000 -0.05441 -0.05435 1.66488
D27 -0.36022 -0.00001 0.00000 -0.05641 -0.05641 -0.41663
D28 1.82132 -0.00001 0.00000 -0.05236 -0.05239 1.76893
D29 -0.35936 -0.00000 0.00000 -0.05411 -0.05414 -0.41350
D30 -2.43881 0.00000 0.00000 -0.05611 -0.05619 -2.49500
D31 0.58439 0.00003 0.00000 0.02775 0.02771 0.61210
D32 2.69173 0.00002 0.00000 0.02570 0.02569 2.71742
D33 -1.46034 0.00001 0.00000 0.02718 0.02720 -1.43314
D34 2.78485 0.00003 0.00000 0.02739 0.02734 2.81219
D35 -1.39100 0.00002 0.00000 0.02534 0.02532 -1.36567
D36 0.74013 0.00001 0.00000 0.02682 0.02683 0.76695
D37 -1.45188 0.00001 0.00000 0.02978 0.02977 -1.42211
D38 0.65545 0.00000 0.00000 0.02773 0.02776 0.68321
D39 2.78657 -0.00001 0.00000 0.02921 0.02926 2.81584
D40 0.91589 -0.00000 0.00000 -0.00599 -0.00611 0.90978
D41 -1.15750 0.00000 0.00000 -0.00428 -0.00416 -1.16166
D42 3.04127 0.00001 0.00000 -0.00459 -0.00460 3.03667
D43 -0.71295 -0.00002 0.00000 0.00424 0.00440 -0.70855
D44 -2.86055 -0.00001 0.00000 0.00522 0.00529 -2.85526
D45 1.31376 -0.00001 0.00000 0.00459 0.00464 1.31840
D46 -1.15916 -0.00000 0.00000 0.00063 0.00065 -1.15851
D47 3.06142 -0.00000 0.00000 0.00095 0.00098 3.06240
D48 0.89298 -0.00001 0.00000 0.00085 0.00087 0.89385
D49 0.88067 -0.00000 0.00000 -0.00309 -0.00312 0.87755
D50 -1.18193 0.00000 0.00000 -0.00276 -0.00280 -1.18473
D51 2.93281 -0.00000 0.00000 -0.00287 -0.00290 2.92991
D52 2.99863 0.00000 0.00000 -0.00157 -0.00156 2.99707
D53 0.93602 0.00001 0.00000 -0.00124 -0.00123 0.93479
D54 -1.23242 0.00000 0.00000 -0.00134 -0.00134 -1.23376
D55 -1.15010 -0.00000 0.00000 -0.00189 -0.00189 -1.15199
D56 3.04518 0.00000 0.00000 -0.00156 -0.00156 3.04362
D57 0.99314 0.00000 0.00000 -0.00168 -0.00168 0.99145
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.135431 0.001800 NO
RMS Displacement 0.031932 0.001200 NO
Predicted change in Energy=-6.011944D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.278989 -5.086398 1.757910
2 6 0 6.985089 -4.613919 3.200082
3 6 0 7.160160 -5.882684 4.048876
4 6 0 7.071293 -6.993902 3.000585
5 8 0 7.679504 -6.436664 1.875092
6 6 0 8.369680 -4.319752 1.036286
7 1 0 7.648403 -3.818310 3.517799
8 1 0 5.969673 -4.239266 3.292389
9 6 0 7.760941 -8.283029 3.399520
10 1 0 8.075484 -3.285287 0.887345
11 1 0 8.563645 -4.765397 0.067490
12 1 0 9.289658 -4.339437 1.611114
13 1 0 6.365496 -5.049835 1.168142
14 8 0 6.270777 -6.028095 5.117776
15 1 0 8.826314 -8.105306 3.457475
16 8 0 7.585661 -9.319926 2.476663
17 1 0 7.409842 -8.572317 4.387842
18 1 0 6.013887 -7.199335 2.795852
19 1 0 6.673929 -9.574609 2.452084
20 1 0 8.146660 -5.898865 4.494400
21 1 0 5.379914 -5.929667 4.809277
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545792 0.000000
3 C 2.428316 1.536511 0.000000
4 C 2.286033 2.389885 1.530235 0.000000
5 O 1.413280 2.358009 2.302596 1.395409 0.000000
6 C 1.515947 2.585660 3.602971 3.563055 2.379340
7 H 2.200391 1.083477 2.186793 3.268784 3.091153
8 H 2.187822 1.086257 2.165722 2.981063 3.124229
9 C 3.625688 3.755542 2.558175 1.515458 2.395741
10 H 2.153204 2.881489 4.192800 4.384975 3.326203
11 H 2.147301 3.511113 4.366868 3.974467 2.615772
12 H 2.149950 2.812685 3.585953 3.727996 2.657186
13 H 1.087949 2.168571 3.102218 2.763222 2.037079
14 O 3.632077 2.487506 1.398103 2.460916 3.558994
15 H 3.794277 3.955520 2.840048 2.126985 2.569723
16 O 4.305045 4.799013 3.803621 2.439150 2.946844
17 H 4.368672 4.154528 2.722382 2.128495 3.308722
18 H 2.672510 2.791239 2.148856 1.096461 2.050303
19 H 4.581704 5.026407 4.051725 2.668108 3.345265
20 H 2.983510 2.162312 1.082560 2.141729 2.714449
21 H 3.691670 2.626269 1.936412 2.695316 3.762260
6 7 8 9 10
6 C 0.000000
7 H 2.632411 0.000000
8 H 3.294922 1.745322 0.000000
9 C 4.654354 4.467703 4.424041 0.000000
10 H 1.085750 2.717683 3.335978 5.602445 0.000000
11 H 1.083877 3.693139 4.171987 4.911262 1.761020
12 H 1.084976 2.569190 3.722770 4.592090 1.763319
13 H 2.137092 2.946759 2.307839 4.168916 2.473163
14 O 4.897182 3.056293 2.573443 3.202768 5.355045
15 H 4.516757 4.446284 4.809772 1.081648 5.513792
16 O 5.262235 5.599614 5.393508 1.399122 6.259611
17 H 5.498957 4.838850 4.695682 1.087998 6.375676
18 H 4.115560 3.824158 3.001751 2.142663 4.817920
19 H 5.700314 5.934671 5.446831 1.935823 6.630862
20 H 3.808134 2.351748 2.989711 2.651750 4.454964
21 H 5.076021 3.357348 2.346533 3.632495 5.444299
11 12 13 14 15
11 H 0.000000
12 H 1.758212 0.000000
13 H 2.474712 3.041646 0.000000
14 O 5.688325 4.925636 4.070083 0.000000
15 H 4.766129 4.219657 4.542309 3.688113 0.000000
16 O 5.244454 5.334608 4.629763 4.420469 1.994120
17 H 5.872763 5.400111 4.885183 2.881552 1.757861
18 H 4.457497 4.507027 2.719085 2.613260 3.027915
19 H 5.690855 5.912384 4.713514 4.454908 2.793282
20 H 4.588698 3.471541 3.867478 1.980969 2.530913
21 H 5.828912 5.295580 3.873415 0.947890 4.294001
16 17 18 19 20
16 O 0.000000
17 H 2.059718 0.000000
18 H 2.658808 2.523530 0.000000
19 H 0.946955 2.300721 2.489127 0.000000
20 H 4.011189 2.775176 3.020763 4.455455 0.000000
21 H 4.669075 3.358841 2.463303 4.529507 2.784776
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.537338 0.518401 -0.435787
2 6 0 -1.489160 -0.983595 -0.073624
3 6 0 -0.031177 -1.215798 0.352092
4 6 0 0.681115 0.003699 -0.237047
5 8 0 -0.258879 1.027622 -0.113921
6 6 0 -2.581286 1.329054 0.306580
7 1 0 -2.187784 -1.241815 0.713249
8 1 0 -1.731455 -1.603529 -0.932070
9 6 0 1.970850 0.372503 0.468063
10 1 0 -3.581023 0.994421 0.046963
11 1 0 -2.492552 2.378763 0.051576
12 1 0 -2.448421 1.226041 1.378451
13 1 0 -1.691486 0.631235 -1.506833
14 8 0 0.524713 -2.442825 -0.022183
15 1 0 1.737767 0.703769 1.471007
16 8 0 2.660859 1.425370 -0.142593
17 1 0 2.593311 -0.516986 0.539410
18 1 0 0.891839 -0.190440 -1.295410
19 1 0 2.965128 1.154333 -0.997393
20 1 0 0.050970 -1.182667 1.431022
21 1 0 0.402146 -2.580035 -0.952047
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0579100 1.3160880 0.8645623
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6238528656 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.89D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 0.999999 -0.000819 0.000563 0.000630 Ang= -0.13 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749884212 A.U. after 10 cycles
NFock= 10 Conv=0.89D-08 -V/T= 2.0012
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 0.000010523 0.000121299 0.000013438
2 6 0.000053080 -0.000057118 -0.000047776
3 6 -0.000036379 0.000056239 0.000073096
4 6 0.000090270 -0.000092108 0.000068445
5 8 -0.000166400 -0.000020827 -0.000048913
6 6 0.000014722 0.000021431 0.000046675
7 1 0.000058710 -0.000019175 -0.000044991
8 1 -0.000033241 -0.000050940 0.000011083
9 6 0.000032461 0.000019108 -0.000004402
10 1 0.000004754 0.000001717 -0.000003862
11 1 0.000001675 -0.000005991 0.000003226
12 1 0.000007007 0.000008062 -0.000007757
13 1 -0.000003326 -0.000004117 -0.000006949
14 8 -0.000052983 0.000006975 -0.000039691
15 1 0.000003979 -0.000001770 0.000009795
16 8 -0.000004407 0.000003978 0.000002436
17 1 -0.000000124 -0.000001935 -0.000001783
18 1 0.000019866 0.000005573 -0.000013818
19 1 -0.000007070 -0.000004777 -0.000005530
20 1 0.000008220 0.000010569 -0.000010303
21 1 -0.000001336 0.000003807 0.000007581
-------------------------------------------------------------------
Cartesian Forces: Max 0.000166400 RMS 0.000040824
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000092508 RMS 0.000022166
Search for a local minimum.
Step number 55 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 50 51 52 53
54 55
DE= -3.20D-06 DEPred=-6.01D-06 R= 5.32D-01
TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4090D-02 7.5519D-01
Trust test= 5.32D-01 RLast= 2.52D-01 DXMaxT set to 8.41D-02
ITU= 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1 0
ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1 1
ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00008 0.00223 0.00317 0.00330 0.00407
Eigenvalues --- 0.00517 0.02655 0.03365 0.04220 0.04448
Eigenvalues --- 0.05094 0.05208 0.05569 0.05614 0.05781
Eigenvalues --- 0.06097 0.06166 0.06375 0.06942 0.07254
Eigenvalues --- 0.08011 0.08317 0.08669 0.11747 0.12607
Eigenvalues --- 0.14283 0.14842 0.15769 0.16012 0.16071
Eigenvalues --- 0.16251 0.17143 0.17596 0.19647 0.23473
Eigenvalues --- 0.23714 0.25984 0.27806 0.29533 0.30500
Eigenvalues --- 0.31111 0.32864 0.33397 0.33459 0.33780
Eigenvalues --- 0.33851 0.33935 0.34003 0.34078 0.34723
Eigenvalues --- 0.35157 0.36085 0.38959 0.42235 0.43248
Eigenvalues --- 0.49054 0.54343
Eigenvalue 1 is 7.84D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24529 0.24359 0.24149 0.23979 0.23600
D2 D7 D4 D30 D27
1 0.23220 0.21817 0.21647 -0.21098 -0.21003
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46
RFO step: Lambda=-2.42511346D-06.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.08173 -1.21747 0.14300 0.99273 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.03017498 RMS(Int)= 0.00043750
Iteration 2 RMS(Cart)= 0.00058195 RMS(Int)= 0.00019117
Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019117
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92112 -0.00009 -0.00194 0.00001 -0.00177 2.91935
R2 2.67071 0.00004 -0.00143 0.00006 -0.00140 2.66931
R3 2.86472 0.00001 -0.00044 0.00004 -0.00040 2.86433
R4 2.05593 0.00001 0.00075 -0.00004 0.00071 2.05664
R5 2.90359 -0.00003 0.00205 0.00009 0.00226 2.90584
R6 2.04748 0.00001 0.00023 -0.00004 0.00018 2.04766
R7 2.05273 0.00001 -0.00040 -0.00002 -0.00042 2.05231
R8 2.89172 0.00003 0.00221 0.00005 0.00217 2.89389
R9 2.64203 0.00001 0.00068 -0.00008 0.00060 2.64264
R10 2.04574 0.00000 -0.00021 -0.00000 -0.00021 2.04553
R11 2.63694 0.00003 -0.00008 0.00002 -0.00022 2.63672
R12 2.86380 -0.00000 0.00007 -0.00002 0.00005 2.86385
R13 2.07201 -0.00002 -0.00027 0.00003 -0.00024 2.07177
R14 2.05177 0.00000 -0.00002 0.00002 -0.00000 2.05177
R15 2.04823 -0.00000 -0.00002 0.00001 -0.00000 2.04823
R16 2.05031 0.00000 -0.00011 -0.00001 -0.00012 2.05019
R17 2.04402 0.00000 0.00004 0.00001 0.00005 2.04407
R18 2.64396 0.00000 -0.00023 0.00001 -0.00022 2.64373
R19 2.05602 -0.00000 0.00013 0.00000 0.00013 2.05614
R20 1.79125 -0.00000 -0.00003 0.00002 -0.00001 1.79124
R21 1.78948 0.00001 0.00001 0.00004 0.00004 1.78953
A1 1.84268 -0.00004 -0.00233 0.00003 -0.00171 1.84097
A2 2.01123 -0.00002 0.00101 0.00004 0.00075 2.01198
A3 1.91329 0.00001 -0.00067 -0.00005 -0.00076 1.91253
A4 1.89520 0.00004 0.00140 0.00013 0.00131 1.89652
A5 1.89126 -0.00001 0.00012 -0.00008 -0.00011 1.89115
A6 1.90611 0.00001 0.00038 -0.00008 0.00044 1.90654
A7 1.81453 0.00007 0.00111 -0.00005 0.00217 1.81670
A8 1.96235 -0.00005 -0.00446 0.00014 -0.00463 1.95772
A9 1.94167 -0.00002 0.00322 -0.00009 0.00283 1.94450
A10 1.95477 -0.00001 -0.00354 0.00026 -0.00366 1.95111
A11 1.92236 -0.00004 0.00314 -0.00018 0.00271 1.92507
A12 1.86931 0.00004 0.00061 -0.00008 0.00070 1.87001
A13 1.78706 -0.00001 0.00268 0.00009 0.00346 1.79052
A14 2.02166 0.00000 -0.00003 0.00005 -0.00025 2.02141
A15 1.92146 -0.00002 -0.00000 -0.00013 -0.00028 1.92118
A16 1.99465 0.00001 -0.00322 -0.00004 -0.00352 1.99113
A17 1.90075 -0.00000 0.00216 0.00007 0.00206 1.90280
A18 1.83744 0.00002 -0.00133 -0.00004 -0.00122 1.83622
A19 1.81032 -0.00002 0.00350 -0.00002 0.00378 1.81410
A20 1.99430 0.00002 -0.00100 0.00001 -0.00125 1.99305
A21 1.89650 -0.00001 -0.00122 -0.00007 -0.00122 1.89528
A22 1.93229 0.00003 0.00021 0.00006 0.00016 1.93245
A23 1.92256 -0.00003 -0.00136 -0.00007 -0.00148 1.92108
A24 1.90566 0.00001 -0.00009 0.00007 0.00005 1.90571
A25 1.90169 0.00003 -0.00350 0.00005 -0.00286 1.89883
A26 1.93070 0.00001 -0.00015 0.00006 -0.00008 1.93061
A27 1.92442 -0.00001 0.00035 0.00004 0.00039 1.92482
A28 1.92697 0.00002 -0.00034 -0.00006 -0.00040 1.92656
A29 1.89401 0.00000 -0.00004 -0.00001 -0.00005 1.89396
A30 1.89623 -0.00001 0.00004 -0.00002 0.00002 1.89625
A31 1.89057 -0.00001 0.00014 -0.00002 0.00013 1.89070
A32 1.89923 0.00001 0.00010 0.00004 0.00014 1.89938
A33 1.98207 -0.00001 0.00021 -0.00002 0.00019 1.98226
A34 1.89489 0.00000 -0.00017 -0.00008 -0.00025 1.89465
A35 1.85512 0.00001 -0.00001 0.00010 0.00009 1.85521
A36 1.88900 -0.00000 -0.00011 -0.00002 -0.00013 1.88887
A37 1.94088 0.00000 -0.00003 -0.00002 -0.00005 1.94082
A38 1.91584 0.00001 0.00013 -0.00013 0.00000 1.91584
A39 1.91459 0.00001 -0.00001 0.00009 0.00007 1.91466
D1 -0.07967 0.00001 -0.04601 -0.00010 -0.04608 -0.12575
D2 2.03833 0.00002 -0.05198 0.00026 -0.05165 1.98668
D3 -2.14821 0.00003 -0.05204 0.00019 -0.05196 -2.20017
D4 -2.17084 -0.00000 -0.04673 -0.00030 -0.04697 -2.21781
D5 -0.05285 0.00000 -0.05269 0.00006 -0.05253 -0.10538
D6 2.04380 0.00001 -0.05275 -0.00002 -0.05285 1.99095
D7 1.95408 -0.00001 -0.04744 -0.00019 -0.04750 1.90658
D8 -2.21111 -0.00001 -0.05340 0.00017 -0.05306 -2.26417
D9 -0.11447 0.00001 -0.05346 0.00010 -0.05338 -0.16784
D10 0.49754 -0.00003 0.02998 0.00001 0.03018 0.52771
D11 2.66356 -0.00005 0.03059 0.00015 0.03080 2.69436
D12 -1.55112 -0.00002 0.03190 0.00008 0.03199 -1.51913
D13 -1.12518 -0.00002 0.00474 0.00005 0.00497 -1.12021
D14 3.06286 -0.00001 0.00465 -0.00001 0.00483 3.06769
D15 0.97439 -0.00001 0.00447 0.00002 0.00468 0.97907
D16 3.09597 0.00001 0.00607 -0.00011 0.00574 3.10171
D17 1.00083 0.00001 0.00598 -0.00017 0.00559 1.00642
D18 -1.08765 0.00002 0.00580 -0.00014 0.00544 -1.08220
D19 1.03687 -0.00001 0.00489 -0.00005 0.00487 1.04174
D20 -1.05827 -0.00001 0.00481 -0.00011 0.00473 -1.05355
D21 3.13644 -0.00000 0.00462 -0.00007 0.00458 3.14102
D22 -0.31283 0.00001 0.04410 0.00015 0.04423 -0.26860
D23 -2.49526 0.00001 0.04620 0.00011 0.04627 -2.44899
D24 1.70642 -0.00001 0.04796 0.00022 0.04824 1.75467
D25 -2.43589 0.00003 0.05066 -0.00013 0.05044 -2.38545
D26 1.66488 0.00003 0.05277 -0.00017 0.05247 1.71735
D27 -0.41663 0.00001 0.05452 -0.00005 0.05445 -0.36218
D28 1.76893 0.00001 0.05011 -0.00007 0.05012 1.81905
D29 -0.41350 0.00001 0.05222 -0.00011 0.05216 -0.36134
D30 -2.49500 -0.00001 0.05397 0.00000 0.05413 -2.44087
D31 0.61210 -0.00005 -0.02812 -0.00017 -0.02820 0.58390
D32 2.71742 -0.00003 -0.02607 -0.00010 -0.02616 2.69125
D33 -1.43314 -0.00001 -0.02777 -0.00005 -0.02786 -1.46100
D34 2.81219 -0.00005 -0.02819 -0.00007 -0.02815 2.78404
D35 -1.36567 -0.00003 -0.02614 0.00000 -0.02611 -1.39179
D36 0.76695 -0.00001 -0.02784 0.00005 -0.02781 0.73914
D37 -1.42211 -0.00003 -0.03038 -0.00009 -0.03046 -1.45257
D38 0.68321 0.00000 -0.02833 -0.00003 -0.02842 0.65478
D39 2.81584 0.00002 -0.03003 0.00002 -0.03012 2.78571
D40 0.90978 -0.00000 0.00529 0.00030 0.00585 0.91563
D41 -1.16166 0.00000 0.00426 0.00018 0.00417 -1.15749
D42 3.03667 -0.00001 0.00429 0.00014 0.00444 3.04111
D43 -0.70855 0.00005 -0.00107 0.00012 -0.00129 -0.70984
D44 -2.85526 0.00003 -0.00213 0.00009 -0.00219 -2.85745
D45 1.31840 0.00002 -0.00126 0.00000 -0.00138 1.31702
D46 -1.15851 0.00000 -0.00017 -0.00013 -0.00036 -1.15887
D47 3.06240 -0.00000 -0.00036 -0.00027 -0.00070 3.06170
D48 0.89385 0.00000 -0.00034 -0.00018 -0.00058 0.89328
D49 0.87755 0.00001 0.00378 -0.00011 0.00375 0.88130
D50 -1.18473 0.00000 0.00359 -0.00025 0.00342 -1.18131
D51 2.92991 0.00001 0.00361 -0.00015 0.00354 2.93345
D52 2.99707 -0.00000 0.00217 -0.00010 0.00204 2.99911
D53 0.93479 -0.00001 0.00197 -0.00025 0.00171 0.93650
D54 -1.23376 -0.00000 0.00200 -0.00015 0.00183 -1.23193
D55 -1.15199 0.00001 0.00204 0.00026 0.00230 -1.14968
D56 3.04362 -0.00000 0.00180 0.00015 0.00195 3.04557
D57 0.99145 -0.00000 0.00195 0.00013 0.00208 0.99353
Item Value Threshold Converged?
Maximum Force 0.000093 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.129482 0.001800 NO
RMS Displacement 0.030167 0.001200 NO
Predicted change in Energy=-2.851044D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.281722 -5.086925 1.767887
2 6 0 7.015851 -4.610696 3.213257
3 6 0 7.147470 -5.888458 4.058563
4 6 0 7.075457 -6.995752 3.003177
5 8 0 7.690803 -6.433936 1.883999
6 6 0 8.352146 -4.317732 1.019563
7 1 0 7.716922 -3.846557 3.527464
8 1 0 6.018955 -4.192174 3.315749
9 6 0 7.766603 -8.283066 3.405462
10 1 0 8.051188 -3.284322 0.876950
11 1 0 8.524397 -4.763464 0.046713
12 1 0 9.285484 -4.334081 1.572422
13 1 0 6.354928 -5.058117 1.198086
14 8 0 6.222146 -6.029366 5.097557
15 1 0 8.830420 -8.100651 3.476462
16 8 0 7.606798 -9.317609 2.477348
17 1 0 7.405437 -8.577305 4.388756
18 1 0 6.021114 -7.205004 2.787483
19 1 0 6.696294 -9.575205 2.440025
20 1 0 8.118119 -5.919330 4.536661
21 1 0 5.342745 -5.922252 4.760418
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.544854 0.000000
3 C 2.430571 1.537706 0.000000
4 C 2.283003 2.395032 1.531381 0.000000
5 O 1.412539 2.355141 2.306835 1.395294 0.000000
6 C 1.515736 2.585305 3.626837 3.568816 2.379694
7 H 2.196366 1.083575 2.185338 3.256345 3.065321
8 H 2.188844 1.086033 2.168570 3.012299 3.141732
9 C 3.623820 3.753248 2.558127 1.515485 2.395804
10 H 2.152958 2.879152 4.209619 4.387209 3.326273
11 H 2.147396 3.510847 4.388221 3.977840 2.619346
12 H 2.149429 2.814265 3.628787 3.743764 2.655086
13 H 1.088325 2.167468 3.082194 2.744439 2.036643
14 O 3.619060 2.488610 1.398423 2.459363 3.556344
15 H 3.794764 3.942299 2.839888 2.127133 2.571499
16 O 4.302057 4.800605 3.803985 2.439230 2.945283
17 H 4.366578 4.155426 2.721300 2.128386 3.308969
18 H 2.667389 2.810911 2.148864 1.096335 2.049070
19 H 4.575931 5.034516 4.051584 2.667299 3.341524
20 H 3.009745 2.163080 1.082447 2.144155 2.735697
21 H 3.662327 2.629291 1.936692 2.691206 3.748197
6 7 8 9 10
6 C 0.000000
7 H 2.629654 0.000000
8 H 3.275975 1.745671 0.000000
9 C 4.664681 4.438465 4.449463 0.000000
10 H 1.085749 2.730030 3.301803 5.609082 0.000000
11 H 1.083875 3.688951 4.158150 4.923723 1.760989
12 H 1.084915 2.553479 3.705339 4.611022 1.763281
13 H 2.137503 2.957855 2.312408 4.155193 2.475232
14 O 4.908831 3.076394 2.567372 3.213673 5.356695
15 H 4.536030 4.397703 4.817297 1.081677 5.528262
16 O 5.261126 5.572009 5.430861 1.399004 6.257740
17 H 5.512865 4.818592 4.722611 1.088064 6.384782
18 H 4.110424 3.834385 3.058793 2.142626 4.810726
19 H 5.692150 5.919596 5.495699 1.935782 6.622246
20 H 3.871675 2.340049 2.979964 2.643941 4.510126
21 H 5.062112 3.386060 2.353189 3.644782 5.419932
11 12 13 14 15
11 H 0.000000
12 H 1.758241 0.000000
13 H 2.473677 3.041795 0.000000
14 O 5.693320 4.968361 4.020799 0.000000
15 H 4.795169 4.244938 4.536085 3.704222 0.000000
16 O 5.243111 5.335956 4.620278 4.426658 1.994108
17 H 5.886492 5.428745 4.865042 2.897338 1.757855
18 H 4.442900 4.513833 2.691977 2.599804 3.028048
19 H 5.676509 5.909824 4.697130 4.456486 2.793386
20 H 4.654108 3.558437 3.872546 1.980259 2.527757
21 H 5.803853 5.313266 3.802822 0.947883 4.307882
16 17 18 19 20
16 O 0.000000
17 H 2.059630 0.000000
18 H 2.659639 2.522625 0.000000
19 H 0.946978 2.301356 2.488865 0.000000
20 H 4.006310 2.755834 3.018280 4.447796 0.000000
21 H 4.676195 3.382623 2.449104 4.534356 2.784381
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.534989 0.507969 -0.430041
2 6 0 -1.490234 -0.983023 -0.028152
3 6 0 -0.020582 -1.223464 0.355061
4 6 0 0.682760 0.002938 -0.233477
5 8 0 -0.260098 1.023747 -0.107719
6 6 0 -2.587188 1.337897 0.278163
7 1 0 -2.161557 -1.205542 0.792789
8 1 0 -1.773561 -1.625619 -0.856562
9 6 0 1.973130 0.375359 0.468621
10 1 0 -3.583774 0.992904 0.020005
11 1 0 -2.498883 2.379751 -0.007368
12 1 0 -2.463399 1.267221 1.353673
13 1 0 -1.676561 0.591636 -1.505870
14 8 0 0.523677 -2.444749 -0.054612
15 1 0 1.742020 0.701914 1.473596
16 8 0 2.656382 1.433328 -0.140542
17 1 0 2.599821 -0.511644 0.534708
18 1 0 0.891094 -0.188393 -1.292693
19 1 0 2.957419 1.167317 -0.998085
20 1 0 0.089543 -1.210449 1.431813
21 1 0 0.380762 -2.563772 -0.984070
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0537652 1.3166373 0.8631267
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.5082346460 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.85D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 0.999999 0.000866 -0.000555 -0.000419 Ang= 0.13 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749880467 A.U. after 10 cycles
NFock= 10 Conv=0.92D-08 -V/T= 2.0012
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 0.000000484 -0.000128073 -0.000002004
2 6 -0.000046416 0.000060027 0.000034530
3 6 0.000035619 -0.000061207 -0.000076723
4 6 -0.000090081 0.000085772 -0.000062024
5 8 0.000157448 0.000017698 0.000040455
6 6 -0.000014998 -0.000024951 -0.000049775
7 1 -0.000076492 0.000035316 0.000051486
8 1 0.000036069 0.000045775 -0.000011521
9 6 -0.000038401 -0.000022700 0.000003476
10 1 -0.000004925 -0.000002108 0.000004250
11 1 -0.000000893 0.000006758 -0.000003947
12 1 -0.000006662 -0.000007156 0.000008243
13 1 0.000009363 0.000010806 0.000005245
14 8 0.000048239 -0.000012963 0.000052863
15 1 -0.000002781 0.000003550 -0.000010142
16 8 0.000003118 -0.000006072 0.000000532
17 1 0.000000576 0.000002846 0.000001888
18 1 -0.000023069 0.000001970 0.000008133
19 1 0.000007229 0.000005458 0.000003820
20 1 -0.000005032 -0.000005150 0.000005412
21 1 0.000011606 -0.000005594 -0.000004197
-------------------------------------------------------------------
Cartesian Forces: Max 0.000157448 RMS 0.000040992
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000094898 RMS 0.000023627
Search for a local minimum.
Step number 56 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 48 49 50 51
52 53 54 55 56
DE= 3.75D-06 DEPred=-2.85D-06 R=-1.31D+00
Trust test=-1.31D+00 RLast= 2.38D-01 DXMaxT set to 5.00D-02
ITU= -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0 -1
ITU= 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1 1
ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00007 0.00219 0.00318 0.00327 0.00400
Eigenvalues --- 0.00578 0.02591 0.03343 0.04226 0.04403
Eigenvalues --- 0.05065 0.05157 0.05571 0.05586 0.05650
Eigenvalues --- 0.06066 0.06104 0.06360 0.06897 0.07265
Eigenvalues --- 0.08012 0.08283 0.08642 0.11739 0.12577
Eigenvalues --- 0.14270 0.14786 0.15781 0.16014 0.16077
Eigenvalues --- 0.16234 0.17142 0.17466 0.19448 0.23512
Eigenvalues --- 0.23554 0.25837 0.27856 0.29549 0.30512
Eigenvalues --- 0.30847 0.32766 0.33393 0.33435 0.33771
Eigenvalues --- 0.33853 0.33930 0.34009 0.34070 0.34700
Eigenvalues --- 0.35160 0.36037 0.38693 0.42163 0.43190
Eigenvalues --- 0.49052 0.54269
Eigenvalue 1 is 7.29D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24363 0.24149 0.24145 0.23931 0.23465
D2 D7 D4 D27 D30
1 0.23247 0.21737 0.21524 -0.21148 -0.21064
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47
RFO step: Lambda=-6.09724840D-06.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
RFO-DIIS uses 4 points instead of 10
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
DidBck=T Rises=T En-DIIS coefs: 0.35802 0.64198 0.00000 0.00000 0.00000
En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.02946769 RMS(Int)= 0.00036577
Iteration 2 RMS(Cart)= 0.00053663 RMS(Int)= 0.00002682
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002682
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91935 0.00009 0.00114 0.00018 0.00128 2.92064
R2 2.66931 -0.00004 0.00090 0.00063 0.00153 2.67084
R3 2.86433 -0.00001 0.00026 0.00026 0.00051 2.86484
R4 2.05664 -0.00001 -0.00046 -0.00027 -0.00073 2.05591
R5 2.90584 0.00005 -0.00145 -0.00093 -0.00239 2.90345
R6 2.04766 -0.00001 -0.00012 -0.00005 -0.00017 2.04749
R7 2.05231 -0.00002 0.00027 0.00015 0.00042 2.05272
R8 2.89389 -0.00003 -0.00139 -0.00050 -0.00186 2.89203
R9 2.64264 -0.00000 -0.00039 -0.00017 -0.00056 2.64207
R10 2.04553 -0.00000 0.00014 0.00008 0.00022 2.04575
R11 2.63672 -0.00003 0.00014 0.00009 0.00026 2.63698
R12 2.86385 0.00000 -0.00003 0.00003 0.00000 2.86385
R13 2.07177 0.00002 0.00015 0.00001 0.00016 2.07193
R14 2.05177 -0.00000 0.00000 0.00001 0.00001 2.05178
R15 2.04823 0.00000 0.00000 0.00001 0.00001 2.04823
R16 2.05019 -0.00000 0.00007 0.00005 0.00012 2.05031
R17 2.04407 -0.00000 -0.00003 -0.00000 -0.00004 2.04404
R18 2.64373 -0.00000 0.00014 0.00004 0.00019 2.64392
R19 2.05614 0.00000 -0.00008 -0.00002 -0.00010 2.05604
R20 1.79124 -0.00001 0.00001 -0.00002 -0.00001 1.79123
R21 1.78953 -0.00001 -0.00003 0.00000 -0.00002 1.78951
A1 1.84097 0.00004 0.00110 0.00084 0.00184 1.84282
A2 2.01198 0.00002 -0.00048 -0.00073 -0.00117 2.01081
A3 1.91253 -0.00001 0.00049 0.00058 0.00107 1.91361
A4 1.89652 -0.00004 -0.00084 -0.00061 -0.00142 1.89510
A5 1.89115 0.00001 0.00007 0.00005 0.00015 1.89130
A6 1.90654 -0.00001 -0.00028 -0.00008 -0.00038 1.90617
A7 1.81670 -0.00008 -0.00139 0.00018 -0.00136 1.81534
A8 1.95772 0.00005 0.00297 0.00091 0.00393 1.96165
A9 1.94450 0.00002 -0.00182 -0.00093 -0.00270 1.94180
A10 1.95111 0.00002 0.00235 0.00113 0.00353 1.95464
A11 1.92507 0.00004 -0.00174 -0.00151 -0.00322 1.92185
A12 1.87001 -0.00005 -0.00045 0.00016 -0.00031 1.86970
A13 1.79052 0.00001 -0.00222 -0.00077 -0.00307 1.78745
A14 2.02141 0.00000 0.00016 -0.00022 -0.00003 2.02139
A15 1.92118 0.00002 0.00018 0.00004 0.00024 1.92141
A16 1.99113 -0.00001 0.00226 0.00076 0.00304 1.99417
A17 1.90280 0.00001 -0.00132 -0.00031 -0.00161 1.90119
A18 1.83622 -0.00002 0.00078 0.00046 0.00123 1.83744
A19 1.81410 0.00002 -0.00243 -0.00033 -0.00278 1.81132
A20 1.99305 -0.00002 0.00080 0.00014 0.00097 1.99402
A21 1.89528 0.00001 0.00078 0.00020 0.00097 1.89625
A22 1.93245 -0.00003 -0.00010 -0.00025 -0.00034 1.93211
A23 1.92108 0.00002 0.00095 0.00024 0.00119 1.92227
A24 1.90571 -0.00001 -0.00003 0.00001 -0.00002 1.90568
A25 1.89883 -0.00003 0.00183 0.00239 0.00412 1.90295
A26 1.93061 -0.00001 0.00005 0.00011 0.00016 1.93077
A27 1.92482 0.00001 -0.00025 -0.00018 -0.00044 1.92438
A28 1.92656 -0.00002 0.00026 0.00021 0.00047 1.92704
A29 1.89396 -0.00000 0.00003 0.00001 0.00004 1.89400
A30 1.89625 0.00001 -0.00001 -0.00003 -0.00004 1.89621
A31 1.89070 0.00001 -0.00008 -0.00012 -0.00020 1.89050
A32 1.89938 -0.00001 -0.00009 -0.00001 -0.00010 1.89928
A33 1.98226 0.00002 -0.00012 -0.00003 -0.00015 1.98211
A34 1.89465 -0.00000 0.00016 0.00002 0.00018 1.89483
A35 1.85521 -0.00000 -0.00006 0.00003 -0.00003 1.85518
A36 1.88887 0.00001 0.00008 0.00002 0.00010 1.88898
A37 1.94082 -0.00000 0.00003 -0.00004 -0.00000 1.94082
A38 1.91584 -0.00001 -0.00000 -0.00002 -0.00002 1.91582
A39 1.91466 -0.00001 -0.00005 0.00004 -0.00001 1.91465
D1 -0.12575 -0.00001 0.02958 0.01728 0.04686 -0.07889
D2 1.98668 -0.00001 0.03316 0.01924 0.05239 2.03907
D3 -2.20017 -0.00003 0.03336 0.01943 0.05281 -2.14736
D4 -2.21781 0.00000 0.03015 0.01789 0.04803 -2.16978
D5 -0.10538 0.00000 0.03373 0.01985 0.05356 -0.05182
D6 1.99095 -0.00001 0.03393 0.02004 0.05398 2.04493
D7 1.90658 0.00001 0.03049 0.01807 0.04854 1.95512
D8 -2.26417 0.00001 0.03407 0.02003 0.05407 -2.21010
D9 -0.16784 -0.00000 0.03427 0.02022 0.05449 -0.11335
D10 0.52771 0.00003 -0.01937 -0.01408 -0.03347 0.49424
D11 2.69436 0.00005 -0.01977 -0.01480 -0.03457 2.65979
D12 -1.51913 0.00002 -0.02054 -0.01520 -0.03574 -1.55486
D13 -1.12021 0.00002 -0.00319 -0.00251 -0.00574 -1.12595
D14 3.06769 0.00002 -0.00310 -0.00247 -0.00560 3.06209
D15 0.97907 0.00001 -0.00300 -0.00234 -0.00538 0.97369
D16 3.10171 -0.00002 -0.00368 -0.00268 -0.00633 3.09538
D17 1.00642 -0.00002 -0.00359 -0.00264 -0.00619 1.00023
D18 -1.08220 -0.00002 -0.00350 -0.00251 -0.00597 -1.08817
D19 1.04174 0.00001 -0.00313 -0.00235 -0.00548 1.03626
D20 -1.05355 0.00001 -0.00303 -0.00230 -0.00534 -1.05889
D21 3.14102 0.00000 -0.00294 -0.00217 -0.00512 3.13590
D22 -0.26860 -0.00002 -0.02840 -0.01402 -0.04242 -0.31102
D23 -2.44899 -0.00001 -0.02970 -0.01428 -0.04398 -2.49297
D24 1.75467 0.00000 -0.03097 -0.01476 -0.04574 1.70893
D25 -2.38545 -0.00004 -0.03238 -0.01584 -0.04821 -2.43366
D26 1.71735 -0.00004 -0.03369 -0.01609 -0.04976 1.66759
D27 -0.36218 -0.00002 -0.03496 -0.01657 -0.05153 -0.41371
D28 1.81905 -0.00002 -0.03218 -0.01576 -0.04795 1.77109
D29 -0.36134 -0.00001 -0.03348 -0.01602 -0.04951 -0.41085
D30 -2.44087 0.00001 -0.03475 -0.01650 -0.05127 -2.49214
D31 0.58390 0.00006 0.01810 0.00619 0.02428 0.60818
D32 2.69125 0.00003 0.01680 0.00574 0.02254 2.71379
D33 -1.46100 0.00001 0.01789 0.00600 0.02389 -1.43711
D34 2.78404 0.00006 0.01807 0.00583 0.02388 2.80793
D35 -1.39179 0.00003 0.01676 0.00538 0.02214 -1.36965
D36 0.73914 0.00002 0.01785 0.00563 0.02349 0.76263
D37 -1.45257 0.00003 0.01955 0.00666 0.02621 -1.42636
D38 0.65478 0.00000 0.01825 0.00621 0.02447 0.67925
D39 2.78571 -0.00001 0.01934 0.00647 0.02582 2.81153
D40 0.91563 0.00000 -0.00376 -0.00161 -0.00540 0.91023
D41 -1.15749 -0.00000 -0.00268 -0.00101 -0.00365 -1.16114
D42 3.04111 0.00001 -0.00285 -0.00136 -0.00421 3.03690
D43 -0.70984 -0.00005 0.00083 0.00489 0.00577 -0.70407
D44 -2.85745 -0.00003 0.00141 0.00507 0.00649 -2.85096
D45 1.31702 -0.00002 0.00088 0.00506 0.00596 1.32298
D46 -1.15887 -0.00001 0.00023 0.00047 0.00071 -1.15816
D47 3.06170 -0.00000 0.00045 0.00045 0.00090 3.06261
D48 0.89328 -0.00001 0.00037 0.00050 0.00088 0.89415
D49 0.88130 -0.00000 -0.00241 -0.00003 -0.00244 0.87886
D50 -1.18131 -0.00000 -0.00219 -0.00005 -0.00225 -1.18356
D51 2.93345 -0.00001 -0.00227 0.00000 -0.00228 2.93117
D52 2.99911 0.00000 -0.00131 0.00011 -0.00120 2.99792
D53 0.93650 0.00001 -0.00110 0.00009 -0.00100 0.93550
D54 -1.23193 0.00000 -0.00117 0.00015 -0.00103 -1.23295
D55 -1.14968 -0.00000 -0.00148 0.00061 -0.00087 -1.15055
D56 3.04557 0.00000 -0.00125 0.00062 -0.00063 3.04494
D57 0.99353 0.00000 -0.00133 0.00059 -0.00074 0.99279
Item Value Threshold Converged?
Maximum Force 0.000095 0.000450 YES
RMS Force 0.000024 0.000300 YES
Maximum Displacement 0.124268 0.001800 NO
RMS Displacement 0.029472 0.001200 NO
Predicted change in Energy=-3.815753D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.277434 -5.085684 1.757771
2 6 0 6.985743 -4.613802 3.200310
3 6 0 7.158997 -5.882797 4.049007
4 6 0 7.069985 -6.994303 3.000797
5 8 0 7.674635 -6.437138 1.873328
6 6 0 8.369981 -4.321037 1.036709
7 1 0 7.651162 -3.819669 3.517337
8 1 0 5.971094 -4.237413 3.293963
9 6 0 7.762587 -8.282146 3.398863
10 1 0 8.078243 -3.285779 0.888394
11 1 0 8.562968 -4.766522 0.067642
12 1 0 9.289923 -4.343232 1.611509
13 1 0 6.363883 -5.046145 1.168305
14 8 0 6.268099 -6.027522 5.116766
15 1 0 8.827732 -8.102510 3.455250
16 8 0 7.587739 -9.319531 2.476503
17 1 0 7.413455 -8.571891 4.387763
18 1 0 6.012501 -7.201504 2.798480
19 1 0 6.676217 -9.575054 2.452442
20 1 0 8.144906 -5.899564 4.495826
21 1 0 5.377716 -5.928757 4.807035
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545534 0.000000
3 C 2.428822 1.536442 0.000000
4 C 2.287132 2.390333 1.530396 0.000000
5 O 1.413346 2.357967 2.303640 1.395429 0.000000
6 C 1.516007 2.585149 3.602710 3.562862 2.379353
7 H 2.199668 1.083483 2.186641 3.268468 3.091029
8 H 2.187686 1.086255 2.165293 2.982272 3.123947
9 C 3.625731 3.754952 2.558101 1.515485 2.395632
10 H 2.153316 2.881346 4.192731 4.385428 3.326267
11 H 2.147324 3.510638 4.366746 3.974344 2.615453
12 H 2.150056 2.811893 3.585039 3.726449 2.657469
13 H 1.087938 2.168566 3.103327 2.766212 2.037152
14 O 3.631620 2.487252 1.398125 2.460694 3.558936
15 H 3.792901 3.953354 2.839780 2.127046 2.570132
16 O 4.305615 4.798977 3.803646 2.439188 2.946110
17 H 4.369096 4.154450 2.722266 2.128481 3.308742
18 H 2.675784 2.793720 2.148781 1.096420 2.050086
19 H 4.582408 5.026842 4.051525 2.667587 3.343461
20 H 2.985272 2.162222 1.082564 2.142200 2.718021
21 H 3.690217 2.626103 1.936409 2.694746 3.760442
6 7 8 9 10
6 C 0.000000
7 H 2.630891 0.000000
8 H 3.294973 1.745576 0.000000
9 C 4.651783 4.465440 4.424965 0.000000
10 H 1.085756 2.716390 3.336532 5.600516 0.000000
11 H 1.083879 3.691655 4.172160 4.908896 1.761020
12 H 1.084979 2.567457 3.722428 4.587203 1.763312
13 H 2.137178 2.946063 2.307976 4.171747 2.473109
14 O 4.896618 3.057066 2.572024 3.204375 5.354708
15 H 4.512030 4.441948 4.808884 1.081657 5.509209
16 O 5.260215 5.597843 5.395340 1.399102 6.258502
17 H 5.496751 4.837124 4.697287 1.088012 6.374207
18 H 4.118087 3.826066 3.005504 2.142674 4.821682
19 H 5.698933 5.933716 5.449382 1.935852 6.630754
20 H 3.808923 2.350997 2.988758 2.650697 4.455320
21 H 5.074817 3.358590 2.345661 3.634419 5.443704
11 12 13 14 15
11 H 0.000000
12 H 1.758171 0.000000
13 H 2.475000 3.041748 0.000000
14 O 5.687724 4.924945 4.069720 0.000000
15 H 4.761807 4.212502 4.543351 3.690249 0.000000
16 O 5.242478 5.330028 4.633685 4.421511 1.994158
17 H 5.870747 5.395394 4.888497 2.883939 1.757862
18 H 4.459989 4.507784 2.725163 2.611134 3.027984
19 H 5.689383 5.908518 4.717794 4.455353 2.793390
20 H 4.589921 3.471673 3.869466 1.980996 2.530222
21 H 5.827389 5.294396 3.871935 0.947876 4.295944
16 17 18 19 20
16 O 0.000000
17 H 2.059673 0.000000
18 H 2.659151 2.523184 0.000000
19 H 0.946965 2.301157 2.488775 0.000000
20 H 4.010520 2.772730 3.020461 4.454402 0.000000
21 H 4.670431 3.362467 2.461124 4.530529 2.784787
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.537650 0.518438 -0.436353
2 6 0 -1.489820 -0.982600 -0.071290
3 6 0 -0.031533 -1.216101 0.352420
4 6 0 0.681676 0.002592 -0.237693
5 8 0 -0.257921 1.027417 -0.118891
6 6 0 -2.578943 1.331098 0.307671
7 1 0 -2.187379 -1.238016 0.717450
8 1 0 -1.734020 -1.604232 -0.927964
9 6 0 1.970127 0.372481 0.469253
10 1 0 -3.579705 0.997189 0.051068
11 1 0 -2.489773 2.380388 0.051095
12 1 0 -2.443472 1.229401 1.379346
13 1 0 -1.694741 0.629546 -1.507141
14 8 0 0.522564 -2.443563 -0.023167
15 1 0 1.735254 0.705040 1.471361
16 8 0 2.661219 1.424497 -0.141598
17 1 0 2.592504 -0.516898 0.542884
18 1 0 0.894425 -0.193749 -1.295202
19 1 0 2.966008 1.152735 -0.995994
20 1 0 0.051971 -1.183603 1.431269
21 1 0 0.398882 -2.580053 -0.952975
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0568625 1.3165386 0.8647204
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6187716064 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.89D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999999 -0.000707 0.000504 0.000717 Ang= -0.13 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749885213 A.U. after 10 cycles
NFock= 10 Conv=0.82D-08 -V/T= 2.0012
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 0.000003712 -0.000009672 0.000011719
2 6 -0.000019534 0.000021849 0.000003835
3 6 0.000035507 0.000002211 -0.000012115
4 6 -0.000006032 0.000008663 -0.000003295
5 8 0.000003797 -0.000006159 0.000003626
6 6 -0.000001055 -0.000005084 0.000003783
7 1 -0.000002256 -0.000000881 0.000004626
8 1 -0.000004627 0.000004911 -0.000006368
9 6 -0.000009567 0.000005461 -0.000000317
10 1 -0.000001751 -0.000001561 0.000000843
11 1 0.000000298 0.000000297 -0.000000010
12 1 0.000000861 0.000000114 0.000000154
13 1 -0.000000726 -0.000000199 -0.000003172
14 8 0.000009372 -0.000003569 -0.000009341
15 1 -0.000001929 -0.000005070 -0.000004096
16 8 0.000005606 0.000002515 -0.000002001
17 1 -0.000000746 0.000000382 0.000002750
18 1 -0.000000838 -0.000005447 0.000006286
19 1 0.000001536 0.000002543 0.000002514
20 1 0.000001214 -0.000011739 0.000001243
21 1 -0.000012842 0.000000437 -0.000000665
-------------------------------------------------------------------
Cartesian Forces: Max 0.000035507 RMS 0.000007651
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000019215 RMS 0.000004770
Search for a local minimum.
Step number 57 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 50 51 52 53
54 55 56 57
DE= -4.75D-06 DEPred=-3.82D-06 R= 1.24D+00
TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4090D-02 6.9819D-01
Trust test= 1.24D+00 RLast= 2.33D-01 DXMaxT set to 8.41D-02
ITU= 1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1 0
ITU= -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1 -1
ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00005 0.00219 0.00316 0.00326 0.00398
Eigenvalues --- 0.00512 0.02580 0.03344 0.04218 0.04390
Eigenvalues --- 0.05021 0.05139 0.05555 0.05571 0.05641
Eigenvalues --- 0.06052 0.06110 0.06350 0.06873 0.07255
Eigenvalues --- 0.08002 0.08270 0.08614 0.11733 0.12532
Eigenvalues --- 0.14274 0.14793 0.15771 0.16013 0.16088
Eigenvalues --- 0.16233 0.17140 0.17386 0.19296 0.23491
Eigenvalues --- 0.23567 0.25776 0.27839 0.29562 0.30525
Eigenvalues --- 0.30749 0.32735 0.33380 0.33433 0.33768
Eigenvalues --- 0.33851 0.33929 0.34007 0.34058 0.34696
Eigenvalues --- 0.35152 0.35983 0.38681 0.42129 0.43193
Eigenvalues --- 0.49052 0.54279
Eigenvalue 1 is 5.43D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24477 0.24310 0.24138 0.23970 0.23589
D2 D7 D4 D30 D27
1 0.23249 0.21838 0.21671 -0.21028 -0.20972
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48
RFO step: Lambda=-3.81683368D-07.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 2.22461 -0.60850 -0.61611 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01764455 RMS(Int)= 0.00014668
Iteration 2 RMS(Cart)= 0.00018589 RMS(Int)= 0.00007508
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007508
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92064 0.00000 0.00048 0.00006 0.00047 2.92110
R2 2.67084 -0.00000 0.00101 -0.00003 0.00097 2.67181
R3 2.86484 -0.00001 0.00038 -0.00005 0.00034 2.86517
R4 2.05591 0.00000 -0.00046 0.00002 -0.00043 2.05547
R5 2.90345 0.00001 -0.00153 0.00002 -0.00155 2.90190
R6 2.04749 -0.00000 -0.00010 -0.00001 -0.00011 2.04738
R7 2.05272 0.00001 0.00025 0.00003 0.00028 2.05300
R8 2.89203 -0.00001 -0.00094 -0.00010 -0.00099 2.89104
R9 2.64207 -0.00001 -0.00032 0.00000 -0.00031 2.64176
R10 2.04575 0.00000 0.00014 0.00000 0.00014 2.04589
R11 2.63698 -0.00001 0.00018 -0.00008 0.00016 2.63714
R12 2.86385 -0.00001 0.00003 -0.00007 -0.00003 2.86382
R13 2.07193 0.00000 0.00005 -0.00001 0.00004 2.07198
R14 2.05178 -0.00000 0.00002 -0.00001 0.00001 2.05179
R15 2.04823 -0.00000 0.00001 -0.00000 0.00001 2.04824
R16 2.05031 0.00000 0.00008 0.00001 0.00009 2.05040
R17 2.04404 -0.00000 -0.00001 -0.00002 -0.00004 2.04400
R18 2.64392 -0.00000 0.00009 -0.00000 0.00009 2.64401
R19 2.05604 0.00000 -0.00004 0.00002 -0.00003 2.05602
R20 1.79123 0.00001 -0.00002 0.00007 0.00005 1.79127
R21 1.78951 -0.00000 -0.00000 -0.00001 -0.00001 1.78949
A1 1.84282 0.00001 0.00120 0.00008 0.00104 1.84386
A2 2.01081 -0.00001 -0.00097 -0.00006 -0.00091 2.00990
A3 1.91361 0.00000 0.00085 0.00003 0.00090 1.91451
A4 1.89510 -0.00001 -0.00093 -0.00006 -0.00090 1.89420
A5 1.89130 -0.00000 0.00011 -0.00003 0.00015 1.89144
A6 1.90617 0.00000 -0.00019 0.00004 -0.00021 1.90595
A7 1.81534 -0.00002 -0.00033 -0.00019 -0.00095 1.81439
A8 1.96165 0.00001 0.00195 0.00002 0.00209 1.96374
A9 1.94180 0.00000 -0.00156 -0.00003 -0.00148 1.94033
A10 1.95464 0.00000 0.00207 -0.00010 0.00211 1.95675
A11 1.92185 0.00001 -0.00227 0.00021 -0.00197 1.91988
A12 1.86970 -0.00000 0.00005 0.00010 0.00008 1.86978
A13 1.78745 0.00001 -0.00163 0.00008 -0.00180 1.78565
A14 2.02139 -0.00001 -0.00018 -0.00014 -0.00023 2.02116
A15 1.92141 0.00001 0.00012 0.00033 0.00050 1.92191
A16 1.99417 -0.00001 0.00156 -0.00020 0.00146 1.99563
A17 1.90119 -0.00000 -0.00070 -0.00008 -0.00072 1.90047
A18 1.83744 0.00000 0.00075 0.00003 0.00073 1.83817
A19 1.81132 -0.00000 -0.00108 -0.00006 -0.00125 1.81007
A20 1.99402 0.00000 0.00042 0.00001 0.00053 1.99455
A21 1.89625 0.00000 0.00043 0.00004 0.00045 1.89669
A22 1.93211 -0.00000 -0.00032 -0.00006 -0.00033 1.93177
A23 1.92227 0.00001 0.00055 0.00024 0.00080 1.92307
A24 1.90568 -0.00000 0.00000 -0.00015 -0.00017 1.90551
A25 1.90295 -0.00000 0.00328 -0.00005 0.00296 1.90591
A26 1.93077 -0.00000 0.00014 -0.00005 0.00010 1.93087
A27 1.92438 0.00000 -0.00029 0.00002 -0.00027 1.92411
A28 1.92704 0.00000 0.00033 0.00002 0.00035 1.92739
A29 1.89400 0.00000 0.00002 0.00000 0.00002 1.89401
A30 1.89621 0.00000 -0.00004 0.00001 -0.00003 1.89618
A31 1.89050 -0.00000 -0.00017 -0.00001 -0.00017 1.89033
A32 1.89928 0.00000 -0.00003 0.00008 0.00004 1.89932
A33 1.98211 -0.00000 -0.00007 -0.00006 -0.00013 1.98198
A34 1.89483 -0.00000 0.00007 0.00003 0.00010 1.89493
A35 1.85518 -0.00001 0.00003 -0.00013 -0.00010 1.85508
A36 1.88898 0.00000 0.00005 0.00003 0.00007 1.88905
A37 1.94082 0.00000 -0.00004 0.00006 0.00002 1.94084
A38 1.91582 0.00001 -0.00002 0.00007 0.00004 1.91586
A39 1.91465 -0.00001 0.00003 -0.00007 -0.00003 1.91462
D1 -0.07889 0.00000 0.02899 0.00011 0.02908 -0.04980
D2 2.03907 -0.00000 0.03234 -0.00013 0.03218 2.07125
D3 -2.14736 -0.00000 0.03266 -0.00002 0.03268 -2.11468
D4 -2.16978 0.00001 0.02988 0.00016 0.03002 -2.13976
D5 -0.05182 -0.00000 0.03323 -0.00007 0.03311 -0.01870
D6 2.04493 0.00000 0.03355 0.00004 0.03362 2.07855
D7 1.95512 0.00001 0.03018 0.00013 0.03026 1.98538
D8 -2.21010 -0.00000 0.03353 -0.00010 0.03335 -2.17675
D9 -0.11335 0.00000 0.03384 0.00001 0.03386 -0.07949
D10 0.49424 0.00000 -0.02239 0.00003 -0.02243 0.47181
D11 2.65979 -0.00000 -0.02336 -0.00003 -0.02341 2.63638
D12 -1.55486 -0.00000 -0.02405 -0.00004 -0.02409 -1.57895
D13 -1.12595 0.00000 -0.00396 -0.00003 -0.00407 -1.13002
D14 3.06209 0.00000 -0.00388 -0.00001 -0.00398 3.05811
D15 0.97369 0.00000 -0.00370 -0.00003 -0.00381 0.96987
D16 3.09538 -0.00000 -0.00422 -0.00006 -0.00418 3.09119
D17 1.00023 -0.00000 -0.00414 -0.00004 -0.00409 0.99614
D18 -1.08817 -0.00000 -0.00396 -0.00006 -0.00392 -1.09210
D19 1.03626 0.00000 -0.00371 -0.00001 -0.00372 1.03254
D20 -1.05889 0.00000 -0.00363 0.00001 -0.00363 -1.06251
D21 3.13590 0.00000 -0.00345 -0.00001 -0.00346 3.13244
D22 -0.31102 -0.00001 -0.02470 -0.00020 -0.02489 -0.33591
D23 -2.49297 0.00000 -0.02535 0.00008 -0.02525 -2.51822
D24 1.70893 -0.00000 -0.02629 -0.00011 -0.02642 1.68250
D25 -2.43366 -0.00000 -0.02796 -0.00004 -0.02796 -2.46162
D26 1.66759 0.00000 -0.02861 0.00024 -0.02833 1.63926
D27 -0.41371 -0.00000 -0.02955 0.00005 -0.02950 -0.44320
D28 1.77109 -0.00001 -0.02784 -0.00024 -0.02811 1.74298
D29 -0.41085 0.00000 -0.02850 0.00004 -0.02847 -0.43932
D30 -2.49214 -0.00000 -0.02944 -0.00015 -0.02965 -2.52179
D31 0.60818 0.00001 0.01236 0.00024 0.01257 0.62075
D32 2.71379 0.00001 0.01148 0.00014 0.01161 2.72541
D33 -1.43711 0.00000 0.01209 -0.00002 0.01208 -1.42503
D34 2.80793 0.00000 0.01190 -0.00000 0.01186 2.81979
D35 -1.36965 0.00000 0.01102 -0.00010 0.01091 -1.35874
D36 0.76263 -0.00000 0.01163 -0.00026 0.01138 0.77401
D37 -1.42636 -0.00000 0.01333 -0.00014 0.01319 -1.41317
D38 0.67925 -0.00000 0.01245 -0.00024 0.01223 0.69149
D39 2.81153 -0.00001 0.01306 -0.00040 0.01270 2.82423
D40 0.91023 -0.00000 -0.00301 -0.00030 -0.00340 0.90683
D41 -1.16114 -0.00000 -0.00190 -0.00014 -0.00195 -1.16309
D42 3.03690 0.00000 -0.00242 0.00005 -0.00237 3.03453
D43 -0.70407 -0.00000 0.00627 -0.00013 0.00627 -0.69780
D44 -2.85096 -0.00000 0.00660 -0.00008 0.00658 -2.84438
D45 1.32298 0.00000 0.00645 -0.00000 0.00649 1.32947
D46 -1.15816 -0.00000 0.00064 0.00008 0.00075 -1.15742
D47 3.06261 0.00000 0.00068 0.00023 0.00093 3.06353
D48 0.89415 0.00000 0.00072 0.00018 0.00091 0.89507
D49 0.87886 -0.00000 -0.00068 -0.00003 -0.00073 0.87812
D50 -1.18356 0.00000 -0.00065 0.00012 -0.00055 -1.18411
D51 2.93117 -0.00000 -0.00061 0.00007 -0.00057 2.93061
D52 2.99792 -0.00000 -0.00021 0.00013 -0.00007 2.99785
D53 0.93550 0.00000 -0.00017 0.00028 0.00011 0.93561
D54 -1.23295 0.00000 -0.00013 0.00022 0.00010 -1.23285
D55 -1.15055 -0.00000 0.00036 -0.00052 -0.00016 -1.15071
D56 3.04494 -0.00000 0.00043 -0.00050 -0.00007 3.04487
D57 0.99279 0.00000 0.00037 -0.00048 -0.00011 0.99268
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.073624 0.001800 NO
RMS Displacement 0.017645 0.001200 NO
Predicted change in Energy=-3.091641D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.273894 -5.084551 1.751712
2 6 0 6.967800 -4.615823 3.192560
3 6 0 7.165433 -5.879163 4.042881
4 6 0 7.065926 -6.993531 2.999430
5 8 0 7.661929 -6.439324 1.865809
6 6 0 8.380683 -4.323969 1.047899
7 1 0 7.612202 -3.805085 3.510777
8 1 0 5.943672 -4.264401 3.281632
9 6 0 7.761074 -8.280930 3.394418
10 1 0 8.096065 -3.287153 0.896638
11 1 0 8.585691 -4.769237 0.081199
12 1 0 9.292168 -4.351201 1.635888
13 1 0 6.368644 -5.036683 1.150594
14 8 0 6.294887 -6.025406 5.126879
15 1 0 8.826796 -8.102008 3.440966
16 8 0 7.577397 -9.320228 2.475865
17 1 0 7.420432 -8.568240 4.386967
18 1 0 6.006563 -7.200617 2.806937
19 1 0 6.665533 -9.575175 2.460447
20 1 0 8.159669 -5.887902 4.471280
21 1 0 5.398540 -5.931373 4.833223
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545782 0.000000
3 C 2.427473 1.535621 0.000000
4 C 2.290035 2.387556 1.529872 0.000000
5 O 1.413860 2.359500 2.302158 1.395515 0.000000
6 C 1.516185 2.584760 3.586834 3.558598 2.379141
7 H 2.201316 1.083426 2.187358 3.275069 3.106060
8 H 2.186960 1.086403 2.163251 2.964329 3.112436
9 C 3.626661 3.755401 2.558081 1.515467 2.395410
10 H 2.153544 2.882638 4.181319 4.384080 3.326251
11 H 2.147288 3.510224 4.352469 3.971554 2.612921
12 H 2.150499 2.809971 3.556864 3.714473 2.659097
13 H 1.087710 2.169271 3.116082 2.780945 2.037528
14 O 3.638051 2.486227 1.397959 2.461261 3.560156
15 H 3.790795 3.958668 2.839624 2.127048 2.569543
16 O 4.307838 4.797570 3.803443 2.439106 2.946001
17 H 4.370599 4.153683 2.722968 2.128530 3.308601
18 H 2.682791 2.784572 2.148669 1.096444 2.050738
19 H 4.586733 5.022203 4.051481 2.667527 3.343645
20 H 2.970862 2.161912 1.082639 2.141268 2.709297
21 H 3.705371 2.623933 1.936306 2.696508 3.766496
6 7 8 9 10
6 C 0.000000
7 H 2.631648 0.000000
8 H 3.306378 1.745701 0.000000
9 C 4.641940 4.479831 4.410009 0.000000
10 H 1.085760 2.708523 3.357976 5.593651 0.000000
11 H 1.083882 3.693138 4.180657 4.897897 1.761036
12 H 1.085024 2.575992 3.732082 4.569403 1.763336
13 H 2.137010 2.938322 2.306153 4.183150 2.471707
14 O 4.887076 3.045805 2.574767 3.199768 5.351374
15 H 4.494370 4.465832 4.802605 1.081639 5.494579
16 O 5.258037 5.611510 5.373984 1.399149 6.257872
17 H 5.485006 4.846868 4.682480 1.087997 6.366220
18 H 4.123805 3.821401 2.975006 2.142549 4.830162
19 H 5.701946 5.940817 5.422154 1.935867 6.635596
20 H 3.770182 2.358053 2.993604 2.654259 4.421086
21 H 5.079922 3.342195 2.341666 3.629345 5.455753
11 12 13 14 15
11 H 0.000000
12 H 1.758102 0.000000
13 H 2.475971 3.041775 0.000000
14 O 5.681956 4.896292 4.098030 0.000000
15 H 4.738515 4.188487 4.548025 3.683088 0.000000
16 O 5.240476 5.323272 4.643940 4.419113 1.994110
17 H 5.859171 5.371708 4.904310 2.877556 1.757882
18 H 4.471370 4.503968 2.749034 2.616559 3.027905
19 H 5.696039 5.904999 4.733050 4.455120 2.793330
20 H 4.550353 3.418107 3.867726 1.981446 2.531574
21 H 5.838683 5.280174 3.911947 0.947900 4.289869
16 17 18 19 20
16 O 0.000000
17 H 2.059717 0.000000
18 H 2.658924 2.523076 0.000000
19 H 0.946959 2.301145 2.488538 0.000000
20 H 4.012677 2.781688 3.021444 4.457787 0.000000
21 H 4.667858 3.352650 2.467085 4.529087 2.785090
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.538992 0.525398 -0.440344
2 6 0 -1.490015 -0.980794 -0.096209
3 6 0 -0.039177 -1.211568 0.350941
4 6 0 0.681335 0.001450 -0.240631
5 8 0 -0.255465 1.029699 -0.128510
6 6 0 -2.571541 1.328491 0.326272
7 1 0 -2.202258 -1.253925 0.673156
8 1 0 -1.711491 -1.589905 -0.968105
9 6 0 1.968033 0.369775 0.470275
10 1 0 -3.575518 1.002080 0.072577
11 1 0 -2.481068 2.381657 0.086571
12 1 0 -2.427504 1.208586 1.394989
13 1 0 -1.707229 0.652290 -1.507447
14 8 0 0.518640 -2.443075 -0.004756
15 1 0 1.730146 0.706859 1.470138
16 8 0 2.664879 1.417428 -0.141644
17 1 0 2.587321 -0.521241 0.549719
18 1 0 0.898002 -0.199453 -1.296511
19 1 0 2.972357 1.141515 -0.993737
20 1 0 0.029192 -1.167722 1.430529
21 1 0 0.405760 -2.589663 -0.934425
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0584128 1.3168180 0.8660270
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.7065098114 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.91D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000366 0.000266 0.000844 Ang= -0.11 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749885013 A.U. after 10 cycles
NFock= 10 Conv=0.57D-08 -V/T= 2.0012
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 0.000004753 0.000057385 0.000002803
2 6 0.000022904 -0.000025789 -0.000037107
3 6 -0.000030583 0.000010242 0.000037899
4 6 0.000049381 -0.000021203 0.000024317
5 8 -0.000073750 -0.000015926 -0.000022573
6 6 0.000004542 0.000013780 0.000019193
7 1 0.000032632 -0.000009868 -0.000020303
8 1 -0.000008536 -0.000015639 0.000005678
9 6 0.000014865 0.000000439 0.000003397
10 1 0.000003292 0.000002538 -0.000001266
11 1 -0.000001112 -0.000002481 0.000002477
12 1 0.000002554 0.000003453 -0.000003789
13 1 -0.000004251 -0.000005175 -0.000001174
14 8 -0.000031151 -0.000003018 -0.000006768
15 1 0.000003038 0.000001608 0.000004751
16 8 -0.000003762 0.000000141 0.000002895
17 1 0.000000498 -0.000002870 -0.000001582
18 1 0.000007798 0.000004159 -0.000010369
19 1 -0.000002331 -0.000002284 -0.000002257
20 1 0.000000083 0.000010564 -0.000001121
21 1 0.000009133 -0.000000058 0.000004898
-------------------------------------------------------------------
Cartesian Forces: Max 0.000073750 RMS 0.000018860
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000044158 RMS 0.000010655
Search for a local minimum.
Step number 58 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 51 53 54 55
56 57 58
DE= 2.00D-07 DEPred=-3.09D-07 R=-6.46D-01
Trust test=-6.46D-01 RLast= 1.39D-01 DXMaxT set to 5.00D-02
ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0 -1
ITU= 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1 1
ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00009 0.00218 0.00317 0.00325 0.00399
Eigenvalues --- 0.00569 0.02578 0.03348 0.04213 0.04396
Eigenvalues --- 0.05014 0.05170 0.05555 0.05572 0.05642
Eigenvalues --- 0.06050 0.06102 0.06362 0.06870 0.07257
Eigenvalues --- 0.08001 0.08314 0.08607 0.11735 0.12481
Eigenvalues --- 0.14273 0.14811 0.15755 0.16013 0.16099
Eigenvalues --- 0.16236 0.17135 0.17385 0.19242 0.23472
Eigenvalues --- 0.23577 0.25771 0.27878 0.29571 0.30518
Eigenvalues --- 0.30713 0.32738 0.33381 0.33436 0.33768
Eigenvalues --- 0.33850 0.33929 0.34007 0.34056 0.34700
Eigenvalues --- 0.35150 0.35963 0.38686 0.42138 0.43189
Eigenvalues --- 0.49053 0.54264
Eigenvalue 1 is 9.42D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24810 0.24647 0.24426 0.24263 0.23886
D2 D7 D4 D1 D30
1 0.23502 0.22197 0.22034 0.21273 -0.20521
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49
RFO step: Lambda=-9.14872897D-07.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.57167 0.21480 0.21353 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.01383130 RMS(Int)= 0.00008470
Iteration 2 RMS(Cart)= 0.00011602 RMS(Int)= 0.00003110
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003110
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92110 -0.00004 -0.00047 -0.00003 -0.00047 2.92063
R2 2.67181 0.00002 -0.00074 0.00001 -0.00073 2.67108
R3 2.86517 0.00001 -0.00025 0.00000 -0.00025 2.86492
R4 2.05547 0.00000 0.00034 0.00000 0.00034 2.05582
R5 2.90190 -0.00000 0.00117 0.00003 0.00122 2.90312
R6 2.04738 0.00001 0.00008 0.00001 0.00009 2.04747
R7 2.05300 0.00000 -0.00021 -0.00000 -0.00021 2.05279
R8 2.89104 0.00001 0.00082 -0.00001 0.00079 2.89182
R9 2.64176 0.00001 0.00025 0.00001 0.00027 2.64203
R10 2.04589 -0.00000 -0.00011 -0.00000 -0.00011 2.04578
R11 2.63714 0.00001 -0.00012 0.00000 -0.00015 2.63699
R12 2.86382 0.00001 0.00001 0.00002 0.00003 2.86385
R13 2.07198 -0.00001 -0.00005 0.00000 -0.00005 2.07193
R14 2.05179 0.00000 -0.00001 0.00000 -0.00000 2.05178
R15 2.04824 -0.00000 -0.00000 -0.00000 -0.00001 2.04823
R16 2.05040 0.00000 -0.00006 -0.00000 -0.00006 2.05034
R17 2.04400 0.00000 0.00002 0.00000 0.00003 2.04403
R18 2.64401 0.00000 -0.00008 -0.00000 -0.00008 2.64393
R19 2.05602 -0.00000 0.00003 -0.00000 0.00003 2.05605
R20 1.79127 -0.00001 -0.00002 -0.00001 -0.00003 1.79124
R21 1.78949 0.00000 0.00001 -0.00000 0.00001 1.78950
A1 1.84386 -0.00002 -0.00084 0.00001 -0.00073 1.84313
A2 2.00990 -0.00001 0.00064 -0.00002 0.00057 2.01047
A3 1.91451 0.00000 -0.00061 0.00000 -0.00062 1.91389
A4 1.89420 0.00002 0.00069 0.00002 0.00067 1.89487
A5 1.89144 -0.00000 -0.00009 -0.00001 -0.00013 1.89131
A6 1.90595 0.00001 0.00017 -0.00000 0.00019 1.90614
A7 1.81439 0.00004 0.00070 0.00002 0.00089 1.81528
A8 1.96374 -0.00002 -0.00173 -0.00002 -0.00180 1.96194
A9 1.94033 -0.00001 0.00121 0.00001 0.00117 1.94150
A10 1.95675 -0.00001 -0.00166 -0.00003 -0.00175 1.95500
A11 1.91988 -0.00002 0.00153 0.00003 0.00153 1.92141
A12 1.86978 0.00002 0.00003 -0.00001 0.00005 1.86983
A13 1.78565 -0.00001 0.00143 -0.00002 0.00151 1.78716
A14 2.02116 0.00001 0.00010 0.00006 0.00013 2.02128
A15 1.92191 -0.00001 -0.00026 -0.00004 -0.00032 1.92159
A16 1.99563 0.00000 -0.00127 -0.00001 -0.00132 1.99431
A17 1.90047 0.00000 0.00065 0.00001 0.00064 1.90112
A18 1.83817 0.00000 -0.00057 -0.00002 -0.00057 1.83760
A19 1.81007 -0.00000 0.00113 0.00004 0.00121 1.81128
A20 1.99455 -0.00000 -0.00043 -0.00002 -0.00049 1.99405
A21 1.89669 -0.00000 -0.00040 -0.00001 -0.00040 1.89630
A22 1.93177 0.00001 0.00022 0.00003 0.00023 1.93200
A23 1.92307 -0.00002 -0.00060 -0.00004 -0.00064 1.92243
A24 1.90551 0.00001 0.00008 0.00000 0.00009 1.90560
A25 1.90591 0.00001 -0.00215 -0.00000 -0.00204 1.90387
A26 1.93087 0.00001 -0.00007 -0.00000 -0.00008 1.93079
A27 1.92411 -0.00001 0.00021 -0.00000 0.00021 1.92431
A28 1.92739 0.00001 -0.00025 0.00001 -0.00024 1.92714
A29 1.89401 0.00000 -0.00001 0.00000 -0.00001 1.89400
A30 1.89618 -0.00001 0.00002 -0.00000 0.00002 1.89620
A31 1.89033 -0.00000 0.00012 0.00000 0.00012 1.89045
A32 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931
A33 1.98198 -0.00000 0.00009 0.00001 0.00010 1.98208
A34 1.89493 0.00000 -0.00008 0.00000 -0.00008 1.89485
A35 1.85508 0.00000 0.00005 0.00000 0.00005 1.85513
A36 1.88905 -0.00000 -0.00005 0.00000 -0.00005 1.88900
A37 1.94084 -0.00000 -0.00001 -0.00001 -0.00002 1.94082
A38 1.91586 0.00000 -0.00001 0.00001 -0.00001 1.91586
A39 1.91462 0.00000 0.00002 -0.00000 0.00001 1.91463
D1 -0.04980 0.00000 -0.02246 0.00003 -0.02242 -0.07223
D2 2.07125 0.00001 -0.02497 -0.00000 -0.02496 2.04629
D3 -2.11468 0.00001 -0.02528 -0.00002 -0.02531 -2.13999
D4 -2.13976 -0.00000 -0.02311 0.00001 -0.02309 -2.16285
D5 -0.01870 -0.00000 -0.02562 -0.00002 -0.02563 -0.04433
D6 2.07855 0.00000 -0.02593 -0.00004 -0.02598 2.05257
D7 1.98538 -0.00001 -0.02333 0.00003 -0.02328 1.96211
D8 -2.17675 -0.00000 -0.02583 -0.00001 -0.02581 -2.20256
D9 -0.07949 -0.00000 -0.02614 -0.00003 -0.02617 -0.10566
D10 0.47181 -0.00001 0.01675 -0.00007 0.01671 0.48853
D11 2.63638 -0.00002 0.01741 -0.00007 0.01735 2.65372
D12 -1.57895 -0.00001 0.01795 -0.00007 0.01788 -1.56108
D13 -1.13002 -0.00001 0.00297 0.00006 0.00306 -1.12696
D14 3.05811 -0.00001 0.00290 0.00006 0.00300 3.06111
D15 0.96987 -0.00000 0.00278 0.00006 0.00287 0.97275
D16 3.09119 0.00001 0.00314 0.00004 0.00315 3.09434
D17 0.99614 0.00001 0.00307 0.00005 0.00308 0.99922
D18 -1.09210 0.00001 0.00296 0.00004 0.00296 -1.08913
D19 1.03254 -0.00000 0.00276 0.00005 0.00282 1.03536
D20 -1.06251 -0.00000 0.00269 0.00005 0.00275 -1.05976
D21 3.13244 -0.00000 0.00258 0.00005 0.00263 3.13506
D22 -0.33591 0.00001 0.01972 0.00000 0.01972 -0.31619
D23 -2.51822 0.00001 0.02021 -0.00001 0.02019 -2.49803
D24 1.68250 0.00000 0.02108 -0.00000 0.02109 1.70359
D25 -2.46162 0.00002 0.02227 0.00003 0.02228 -2.43934
D26 1.63926 0.00001 0.02276 0.00002 0.02276 1.66201
D27 -0.44320 0.00001 0.02364 0.00002 0.02365 -0.41955
D28 1.74298 0.00001 0.02228 0.00004 0.02233 1.76531
D29 -0.43932 0.00001 0.02277 0.00002 0.02280 -0.41652
D30 -2.52179 0.00000 0.02365 0.00003 0.02370 -2.49809
D31 0.62075 -0.00003 -0.01057 -0.00003 -0.01059 0.61016
D32 2.72541 -0.00001 -0.00979 0.00002 -0.00977 2.71564
D33 -1.42503 -0.00001 -0.01028 -0.00000 -0.01029 -1.43532
D34 2.81979 -0.00002 -0.01018 0.00003 -0.01014 2.80965
D35 -1.35874 -0.00001 -0.00940 0.00008 -0.00932 -1.36806
D36 0.77401 0.00000 -0.00989 0.00006 -0.00983 0.76417
D37 -1.41317 -0.00001 -0.01125 0.00001 -0.01123 -1.42440
D38 0.69149 0.00000 -0.01047 0.00006 -0.01041 0.68107
D39 2.82423 0.00001 -0.01095 0.00004 -0.01093 2.81330
D40 0.90683 -0.00000 0.00261 0.00007 0.00272 0.90955
D41 -1.16309 0.00000 0.00161 0.00005 0.00163 -1.16146
D42 3.03453 -0.00000 0.00192 0.00005 0.00197 3.03649
D43 -0.69780 0.00002 -0.00392 0.00006 -0.00392 -0.70171
D44 -2.84438 0.00002 -0.00421 0.00004 -0.00419 -2.84856
D45 1.32947 0.00001 -0.00405 0.00005 -0.00403 1.32545
D46 -1.15742 -0.00000 -0.00047 -0.00006 -0.00054 -1.15796
D47 3.06353 -0.00000 -0.00059 -0.00007 -0.00067 3.06287
D48 0.89507 -0.00000 -0.00058 -0.00007 -0.00066 0.89441
D49 0.87812 0.00001 0.00084 -0.00001 0.00084 0.87897
D50 -1.18411 0.00000 0.00072 -0.00001 0.00072 -1.18339
D51 2.93061 0.00001 0.00073 -0.00001 0.00073 2.93134
D52 2.99785 -0.00000 0.00028 -0.00004 0.00024 2.99809
D53 0.93561 -0.00000 0.00016 -0.00004 0.00012 0.93573
D54 -1.23285 -0.00000 0.00018 -0.00004 0.00013 -1.23272
D55 -1.15071 0.00000 0.00025 0.00002 0.00028 -1.15043
D56 3.04487 -0.00000 0.00017 0.00003 0.00019 3.04506
D57 0.99268 0.00000 0.00020 0.00003 0.00023 0.99292
Item Value Threshold Converged?
Maximum Force 0.000044 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.058561 0.001800 NO
RMS Displacement 0.013831 0.001200 NO
Predicted change in Energy=-4.037290D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.276294 -5.085282 1.756378
2 6 0 6.981876 -4.614170 3.198614
3 6 0 7.160207 -5.882015 4.047663
4 6 0 7.068802 -6.994193 3.000532
5 8 0 7.670738 -6.437736 1.871253
6 6 0 8.372440 -4.321962 1.039288
7 1 0 7.643192 -3.816678 3.515764
8 1 0 5.965251 -4.242854 3.291501
9 6 0 7.762597 -8.281656 3.397742
10 1 0 8.082811 -3.286180 0.890489
11 1 0 8.567883 -4.767322 0.070655
12 1 0 9.290516 -4.345845 1.617019
13 1 0 6.364566 -5.043265 1.164355
14 8 0 6.273454 -6.027047 5.118795
15 1 0 8.827833 -8.101798 3.451570
16 8 0 7.585875 -9.319571 2.476329
17 1 0 7.415785 -8.570951 4.387592
18 1 0 6.010874 -7.201789 2.800977
19 1 0 6.674335 -9.575218 2.454413
20 1 0 8.147865 -5.897181 4.490702
21 1 0 5.381808 -5.929286 4.812369
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545533 0.000000
3 C 2.428631 1.536267 0.000000
4 C 2.287993 2.389833 1.530287 0.000000
5 O 1.413476 2.358349 2.303526 1.395436 0.000000
6 C 1.516051 2.584907 3.599111 3.561849 2.379297
7 H 2.199865 1.083474 2.186734 3.269860 3.094369
8 H 2.187492 1.086291 2.164844 2.978650 3.121425
9 C 3.625931 3.754948 2.558037 1.515484 2.395548
10 H 2.153369 2.881502 4.190144 4.385185 3.326260
11 H 2.147315 3.510413 4.363563 3.973710 2.614824
12 H 2.150180 2.811274 3.578557 3.723421 2.657880
13 H 1.087890 2.168733 3.106447 2.770129 2.037238
14 O 3.632968 2.487002 1.398101 2.460688 3.559156
15 H 3.792139 3.954124 2.839673 2.127067 2.570092
16 O 4.306202 4.798678 3.803561 2.439167 2.945894
17 H 4.369512 4.154282 2.722361 2.128497 3.308711
18 H 2.678073 2.792262 2.148720 1.096417 2.050198
19 H 4.583572 5.025974 4.051453 2.667497 3.343155
20 H 2.982506 2.162208 1.082581 2.142060 2.716867
21 H 3.693305 2.625634 1.936417 2.694945 3.761367
6 7 8 9 10
6 C 0.000000
7 H 2.630598 0.000000
8 H 3.297465 1.745681 0.000000
9 C 4.649021 4.468133 4.421953 0.000000
10 H 1.085757 2.714178 3.341278 5.598539 0.000000
11 H 1.083879 3.691551 4.174039 4.905969 1.761023
12 H 1.084991 2.568837 3.724497 4.582152 1.763317
13 H 2.137166 2.944235 2.307565 4.174888 2.472795
14 O 4.894429 3.054770 2.572419 3.203565 5.353942
15 H 4.507067 4.446318 4.807437 1.081653 5.504941
16 O 5.259265 5.600494 5.391103 1.399107 6.258086
17 H 5.493654 4.838895 4.694453 1.088014 6.372084
18 H 4.119945 3.825487 2.999665 2.142610 4.824404
19 H 5.699372 5.935143 5.444045 1.935843 6.631867
20 H 3.800528 2.352380 2.989764 2.651172 4.447819
21 H 5.075777 3.355317 2.344675 3.633590 5.446335
11 12 13 14 15
11 H 0.000000
12 H 1.758147 0.000000
13 H 2.475264 3.041789 0.000000
14 O 5.686389 4.918489 4.075993 0.000000
15 H 4.755722 4.205572 4.544630 3.689048 0.000000
16 O 5.241620 5.327492 4.636773 4.421062 1.994123
17 H 5.867782 5.389083 4.892738 2.882884 1.757874
18 H 4.463136 4.507130 2.731822 2.611751 3.027960
19 H 5.690667 5.906943 4.722161 4.455239 2.793356
20 H 4.581464 3.459820 3.869614 1.981106 2.530314
21 H 5.829673 5.291082 3.880573 0.947886 4.294958
16 17 18 19 20
16 O 0.000000
17 H 2.059682 0.000000
18 H 2.659140 2.523039 0.000000
19 H 0.946964 2.301192 2.488665 0.000000
20 H 4.010771 2.774097 3.020580 4.454854 0.000000
21 H 4.670013 3.360935 2.461846 4.530276 2.784883
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.538038 0.519933 -0.437386
2 6 0 -1.490031 -0.982069 -0.076335
3 6 0 -0.033270 -1.215139 0.352199
4 6 0 0.681694 0.002115 -0.238476
5 8 0 -0.257206 1.027870 -0.122135
6 6 0 -2.576843 1.330882 0.312052
7 1 0 -2.190608 -1.240810 0.708624
8 1 0 -1.729680 -1.601321 -0.936058
9 6 0 1.969467 0.371928 0.469741
10 1 0 -3.578524 0.998725 0.056754
11 1 0 -2.487378 2.380969 0.058861
12 1 0 -2.438875 1.225448 1.383058
13 1 0 -1.698242 0.634191 -1.507333
14 8 0 0.521437 -2.443546 -0.019287
15 1 0 1.733542 0.705812 1.471156
16 8 0 2.662031 1.422813 -0.141402
17 1 0 2.591170 -0.517774 0.545180
18 1 0 0.895817 -0.195754 -1.295419
19 1 0 2.967645 1.149911 -0.995138
20 1 0 0.047221 -1.180246 1.431220
21 1 0 0.399949 -2.582142 -0.949082
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0570411 1.3167042 0.8650500
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6387589358 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.89D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= -0.000000 -0.000000 0.000000
Rot= 1.000000 0.000323 -0.000218 -0.000613 Ang= 0.08 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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(RHF) = -458.749885330 A.U. after 10 cycles
NFock= 10 Conv=0.28D-08 -V/T= 2.0012
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 0.000001881 -0.000022966 -0.000001079
2 6 -0.000007892 0.000015784 0.000016009
3 6 0.000006468 -0.000008532 -0.000015183
4 6 -0.000016719 0.000006682 -0.000011742
5 8 0.000026208 0.000002998 0.000009535
6 6 -0.000002853 -0.000004532 -0.000009780
7 1 -0.000014423 0.000005249 0.000007170
8 1 0.000004982 0.000004945 -0.000000203
9 6 -0.000003941 -0.000002389 -0.000001073
10 1 -0.000000767 -0.000000257 0.000000236
11 1 0.000000916 0.000001244 -0.000001428
12 1 -0.000001951 -0.000001712 0.000001828
13 1 0.000002315 0.000002612 0.000001001
14 8 0.000011303 0.000001381 0.000004106
15 1 -0.000000418 0.000000449 -0.000001083
16 8 0.000001020 -0.000000135 0.000000268
17 1 -0.000000136 0.000000870 0.000000187
18 1 -0.000004814 -0.000000461 0.000002411
19 1 -0.000000418 -0.000000066 0.000000089
20 1 -0.000000910 -0.000000826 0.000000801
21 1 0.000000148 -0.000000339 -0.000002068
-------------------------------------------------------------------
Cartesian Forces: Max 0.000026208 RMS 0.000007337
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000020533 RMS 0.000004304
Search for a local minimum.
Step number 59 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 50 51 52 53
54 55 56 57 58
59
DE= -3.16D-07 DEPred=-4.04D-07 R= 7.84D-01
Trust test= 7.84D-01 RLast= 1.09D-01 DXMaxT set to 5.00D-02
ITU= 0 -1 1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1 0
ITU= -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1 -1
ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00009 0.00218 0.00317 0.00326 0.00398
Eigenvalues --- 0.00579 0.02573 0.03338 0.04174 0.04379
Eigenvalues --- 0.05024 0.05140 0.05558 0.05573 0.05635
Eigenvalues --- 0.06022 0.06113 0.06382 0.06871 0.07262
Eigenvalues --- 0.08008 0.08319 0.08617 0.11733 0.12156
Eigenvalues --- 0.14276 0.14793 0.15744 0.16019 0.16099
Eigenvalues --- 0.16261 0.17134 0.17386 0.19313 0.23458
Eigenvalues --- 0.23586 0.25801 0.27786 0.29488 0.30520
Eigenvalues --- 0.30824 0.32730 0.33370 0.33441 0.33759
Eigenvalues --- 0.33849 0.33929 0.34009 0.34068 0.34699
Eigenvalues --- 0.35144 0.35833 0.38702 0.42137 0.43186
Eigenvalues --- 0.49059 0.54276
Eigenvalue 1 is 9.40D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24844 0.24638 0.24494 0.24287 0.23905
D2 D7 D4 D1 D30
1 0.23555 0.22218 0.22012 0.21279 -0.20466
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50
RFO step: Lambda=-1.56657674D-07.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
RFO-DIIS uses 3 points instead of 10
DidBck=T Rises=F RFO-DIIS coefs: 0.73584 0.29447 -0.03031 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00418494 RMS(Int)= 0.00000798
Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000343
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92063 0.00002 0.00014 0.00000 0.00015 2.92078
R2 2.67108 -0.00001 0.00022 0.00001 0.00023 2.67131
R3 2.86492 -0.00000 0.00008 0.00000 0.00008 2.86500
R4 2.05582 -0.00000 -0.00010 -0.00000 -0.00011 2.05571
R5 2.90312 0.00000 -0.00037 0.00001 -0.00036 2.90276
R6 2.04747 -0.00000 -0.00003 -0.00000 -0.00003 2.04744
R7 2.05279 -0.00000 0.00006 -0.00000 0.00006 2.05285
R8 2.89182 -0.00000 -0.00024 0.00001 -0.00023 2.89159
R9 2.64203 -0.00001 -0.00008 -0.00000 -0.00008 2.64195
R10 2.04578 -0.00000 0.00003 -0.00000 0.00003 2.04581
R11 2.63699 -0.00001 0.00004 0.00000 0.00004 2.63703
R12 2.86385 -0.00000 -0.00001 0.00001 -0.00000 2.86385
R13 2.07193 0.00000 0.00001 0.00000 0.00002 2.07195
R14 2.05178 -0.00000 0.00000 0.00000 0.00000 2.05179
R15 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824
R16 2.05034 -0.00000 0.00002 -0.00000 0.00002 2.05035
R17 2.04403 -0.00000 -0.00001 0.00000 -0.00001 2.04402
R18 2.64393 -0.00000 0.00002 0.00000 0.00002 2.64395
R19 2.05605 -0.00000 -0.00001 -0.00000 -0.00001 2.05604
R20 1.79124 0.00000 0.00001 -0.00001 0.00000 1.79125
R21 1.78950 0.00000 -0.00000 0.00000 0.00000 1.78950
A1 1.84313 0.00001 0.00022 0.00000 0.00024 1.84337
A2 2.01047 0.00000 -0.00018 0.00001 -0.00018 2.01029
A3 1.91389 -0.00000 0.00019 -0.00001 0.00018 1.91407
A4 1.89487 -0.00001 -0.00020 0.00001 -0.00020 1.89467
A5 1.89131 0.00000 0.00004 -0.00000 0.00003 1.89134
A6 1.90614 -0.00000 -0.00006 -0.00001 -0.00006 1.90608
A7 1.81528 -0.00002 -0.00026 -0.00000 -0.00025 1.81504
A8 1.96194 0.00001 0.00054 0.00000 0.00054 1.96247
A9 1.94150 0.00001 -0.00035 0.00000 -0.00035 1.94114
A10 1.95500 0.00000 0.00053 0.00002 0.00054 1.95553
A11 1.92141 0.00001 -0.00046 -0.00002 -0.00049 1.92092
A12 1.86983 -0.00001 -0.00001 -0.00001 -0.00001 1.86982
A13 1.78716 0.00001 -0.00045 0.00001 -0.00044 1.78673
A14 2.02128 -0.00000 -0.00004 0.00000 -0.00004 2.02124
A15 1.92159 0.00000 0.00010 -0.00003 0.00007 1.92166
A16 1.99431 -0.00000 0.00039 0.00001 0.00040 1.99471
A17 1.90112 0.00000 -0.00019 0.00001 -0.00018 1.90093
A18 1.83760 -0.00000 0.00017 -0.00001 0.00017 1.83777
A19 1.81128 0.00000 -0.00036 0.00000 -0.00035 1.81093
A20 1.99405 0.00000 0.00015 -0.00000 0.00014 1.99419
A21 1.89630 0.00000 0.00012 -0.00001 0.00011 1.89641
A22 1.93200 -0.00000 -0.00007 0.00001 -0.00006 1.93194
A23 1.92243 0.00001 0.00019 -0.00001 0.00018 1.92261
A24 1.90560 -0.00000 -0.00003 0.00001 -0.00002 1.90558
A25 1.90387 -0.00000 0.00063 0.00000 0.00065 1.90452
A26 1.93079 -0.00000 0.00002 0.00001 0.00003 1.93082
A27 1.92431 0.00000 -0.00006 0.00000 -0.00006 1.92425
A28 1.92714 -0.00000 0.00008 -0.00001 0.00007 1.92721
A29 1.89400 -0.00000 0.00000 -0.00000 0.00000 1.89401
A30 1.89620 0.00000 -0.00001 -0.00000 -0.00001 1.89619
A31 1.89045 0.00000 -0.00004 -0.00000 -0.00004 1.89041
A32 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931
A33 1.98208 0.00000 -0.00003 0.00000 -0.00003 1.98205
A34 1.89485 -0.00000 0.00002 -0.00000 0.00002 1.89487
A35 1.85513 -0.00000 -0.00002 0.00001 -0.00000 1.85513
A36 1.88900 0.00000 0.00002 -0.00000 0.00001 1.88901
A37 1.94082 0.00000 0.00000 -0.00001 -0.00000 1.94082
A38 1.91586 -0.00000 0.00000 -0.00001 -0.00000 1.91585
A39 1.91463 -0.00000 -0.00000 0.00001 0.00000 1.91463
D1 -0.07223 -0.00000 0.00680 -0.00000 0.00680 -0.06543
D2 2.04629 -0.00000 0.00757 0.00002 0.00759 2.05388
D3 -2.13999 -0.00000 0.00768 0.00002 0.00770 -2.13230
D4 -2.16285 0.00000 0.00701 -0.00002 0.00699 -2.15586
D5 -0.04433 0.00000 0.00777 0.00000 0.00778 -0.03655
D6 2.05257 -0.00000 0.00788 0.00000 0.00788 2.06045
D7 1.96211 0.00000 0.00707 -0.00001 0.00706 1.96916
D8 -2.20256 0.00000 0.00783 0.00001 0.00785 -2.19471
D9 -0.10566 0.00000 0.00794 0.00001 0.00795 -0.09771
D10 0.48853 0.00001 -0.00510 -0.00001 -0.00510 0.48343
D11 2.65372 0.00001 -0.00529 0.00001 -0.00528 2.64844
D12 -1.56108 0.00000 -0.00545 0.00000 -0.00545 -1.56653
D13 -1.12696 0.00000 -0.00093 0.00001 -0.00092 -1.12787
D14 3.06111 0.00000 -0.00091 0.00001 -0.00090 3.06021
D15 0.97275 0.00000 -0.00087 0.00001 -0.00086 0.97189
D16 3.09434 -0.00000 -0.00096 -0.00000 -0.00096 3.09338
D17 0.99922 -0.00000 -0.00094 -0.00001 -0.00095 0.99827
D18 -1.08913 -0.00000 -0.00090 -0.00001 -0.00091 -1.09005
D19 1.03536 0.00000 -0.00086 0.00000 -0.00086 1.03450
D20 -1.05976 0.00000 -0.00084 -0.00001 -0.00084 -1.06061
D21 3.13506 0.00000 -0.00080 -0.00000 -0.00080 3.13426
D22 -0.31619 -0.00000 -0.00596 0.00001 -0.00595 -0.32214
D23 -2.49803 -0.00000 -0.00610 -0.00000 -0.00610 -2.50413
D24 1.70359 0.00000 -0.00637 0.00002 -0.00635 1.69724
D25 -2.43934 -0.00001 -0.00673 0.00000 -0.00674 -2.44607
D26 1.66201 -0.00001 -0.00687 -0.00002 -0.00689 1.65513
D27 -0.41955 -0.00000 -0.00714 0.00001 -0.00714 -0.42669
D28 1.76531 -0.00000 -0.00675 0.00001 -0.00674 1.75857
D29 -0.41652 -0.00000 -0.00689 -0.00001 -0.00689 -0.42341
D30 -2.49809 0.00000 -0.00716 0.00002 -0.00714 -2.50523
D31 0.61016 0.00001 0.00318 -0.00002 0.00316 0.61332
D32 2.71564 0.00001 0.00293 -0.00001 0.00292 2.71856
D33 -1.43532 0.00000 0.00308 -0.00000 0.00308 -1.43224
D34 2.80965 0.00001 0.00304 -0.00001 0.00303 2.81269
D35 -1.36806 0.00000 0.00279 0.00001 0.00280 -1.36526
D36 0.76417 0.00000 0.00294 0.00001 0.00295 0.76713
D37 -1.42440 0.00000 0.00337 0.00000 0.00337 -1.42103
D38 0.68107 -0.00000 0.00312 0.00001 0.00313 0.68421
D39 2.81330 -0.00000 0.00327 0.00002 0.00329 2.81659
D40 0.90955 0.00000 -0.00082 0.00005 -0.00077 0.90878
D41 -1.16146 -0.00000 -0.00049 0.00003 -0.00046 -1.16193
D42 3.03649 0.00000 -0.00059 0.00001 -0.00058 3.03592
D43 -0.70171 -0.00001 0.00122 0.00002 0.00124 -0.70048
D44 -2.84856 -0.00001 0.00131 0.00002 0.00132 -2.84724
D45 1.32545 -0.00000 0.00126 0.00001 0.00127 1.32671
D46 -1.15796 0.00000 0.00017 -0.00002 0.00014 -1.15782
D47 3.06287 0.00000 0.00020 -0.00004 0.00016 3.06303
D48 0.89441 0.00000 0.00020 -0.00003 0.00017 0.89458
D49 0.87897 -0.00000 -0.00024 -0.00002 -0.00026 0.87871
D50 -1.18339 -0.00000 -0.00021 -0.00003 -0.00024 -1.18363
D51 2.93134 -0.00000 -0.00021 -0.00002 -0.00023 2.93111
D52 2.99809 0.00000 -0.00007 -0.00002 -0.00009 2.99800
D53 0.93573 0.00000 -0.00003 -0.00004 -0.00007 0.93567
D54 -1.23272 0.00000 -0.00003 -0.00003 -0.00006 -1.23278
D55 -1.15043 -0.00000 -0.00008 0.00002 -0.00006 -1.15049
D56 3.04506 0.00000 -0.00005 0.00001 -0.00004 3.04502
D57 0.99292 -0.00000 -0.00006 0.00001 -0.00005 0.99287
Item Value Threshold Converged?
Maximum Force 0.000021 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.017649 0.001800 NO
RMS Displacement 0.004185 0.001200 NO
Predicted change in Energy=-8.137278D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.275560 -5.085045 1.754956
2 6 0 6.977620 -4.614650 3.196785
3 6 0 7.161773 -5.881167 4.046227
4 6 0 7.067918 -6.994005 3.000194
5 8 0 7.668019 -6.438224 1.869579
6 6 0 8.374959 -4.322565 1.041873
7 1 0 7.633852 -3.813118 3.514260
8 1 0 5.958686 -4.249338 3.288531
9 6 0 7.762157 -8.281436 3.396730
10 1 0 8.086871 -3.286459 0.892332
11 1 0 8.573292 -4.767889 0.073809
12 1 0 9.291050 -4.347492 1.622718
13 1 0 6.365779 -5.041223 1.160177
14 8 0 6.279899 -6.026587 5.121270
15 1 0 8.827544 -8.101840 3.448322
16 8 0 7.583306 -9.319794 2.476208
17 1 0 7.417244 -8.570117 4.387417
18 1 0 6.009548 -7.201459 2.802790
19 1 0 6.671662 -9.575233 2.456278
20 1 0 8.151444 -5.894376 4.484858
21 1 0 5.386815 -5.929981 4.818687
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545610 0.000000
3 C 2.428308 1.536076 0.000000
4 C 2.288637 2.389169 1.530164 0.000000
5 O 1.413597 2.358718 2.303128 1.395458 0.000000
6 C 1.516094 2.584863 3.595442 3.560894 2.379259
7 H 2.200300 1.083459 2.186932 3.271480 3.097955
8 H 2.187331 1.086324 2.164345 2.974346 3.118729
9 C 3.626170 3.755102 2.558046 1.515483 2.395513
10 H 2.153430 2.881846 4.187526 4.384888 3.326270
11 H 2.147312 3.510360 4.360261 3.973093 2.614254
12 H 2.150273 2.810875 3.572027 3.720724 2.658257
13 H 1.087834 2.168891 3.109405 2.773448 2.037324
14 O 3.634544 2.486769 1.398058 2.460861 3.559469
15 H 3.791727 3.955500 2.839660 2.127064 2.569931
16 O 4.306740 4.798381 3.803525 2.439156 2.945949
17 H 4.369857 4.154105 2.722523 2.128508 3.308680
18 H 2.679543 2.789977 2.148704 1.096427 2.050350
19 H 4.584575 5.024872 4.051453 2.667508 3.343316
20 H 2.979019 2.162103 1.082599 2.141831 2.714619
21 H 3.696988 2.625133 1.936377 2.695398 3.762904
6 7 8 9 10
6 C 0.000000
7 H 2.630870 0.000000
8 H 3.300184 1.745687 0.000000
9 C 4.646885 4.471704 4.418375 0.000000
10 H 1.085759 2.712399 3.346354 5.597075 0.000000
11 H 1.083880 3.691996 4.176063 4.903545 1.761028
12 H 1.085001 2.570952 3.726825 4.578269 1.763321
13 H 2.137117 2.942441 2.307098 4.177441 2.472468
14 O 4.892285 3.052067 2.573077 3.202417 5.353258
15 H 4.503193 4.452233 4.806002 1.081650 5.501779
16 O 5.258928 5.603890 5.385980 1.399119 6.258064
17 H 5.491046 4.841318 4.690850 1.088009 6.370327
18 H 4.121168 3.824318 2.992249 2.142604 4.826215
19 H 5.700200 5.936927 5.437475 1.935856 6.633055
20 H 3.791398 2.354059 2.990909 2.652098 4.439780
21 H 5.077117 3.351390 2.343709 3.632293 5.449292
11 12 13 14 15
11 H 0.000000
12 H 1.758133 0.000000
13 H 2.475483 3.041779 0.000000
14 O 5.685141 4.911849 4.082717 0.000000
15 H 4.750495 4.200333 4.545686 3.687265 0.000000
16 O 5.241319 5.326220 4.639016 4.420457 1.994128
17 H 5.865202 5.383797 4.896299 2.881257 1.757876
18 H 4.465689 4.506213 2.737096 2.613190 3.027952
19 H 5.692354 5.906377 4.725535 4.455171 2.793361
20 H 4.572120 3.447231 3.869105 1.981206 2.530695
21 H 5.832491 5.287868 3.890110 0.947887 4.293424
16 17 18 19 20
16 O 0.000000
17 H 2.059687 0.000000
18 H 2.659081 2.523069 0.000000
19 H 0.946964 2.301184 2.488627 0.000000
20 H 4.011352 2.776353 3.020850 4.455738 0.000000
21 H 4.669327 3.358416 2.463391 4.529864 2.784939
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.538360 0.521554 -0.438292
2 6 0 -1.490036 -0.981730 -0.082328
3 6 0 -0.035023 -1.214065 0.351824
4 6 0 0.681590 0.001926 -0.239134
5 8 0 -0.256703 1.028417 -0.124126
6 6 0 -2.575279 1.330154 0.316366
7 1 0 -2.194170 -1.244845 0.697960
8 1 0 -1.724185 -1.597963 -0.945769
9 6 0 1.969016 0.371330 0.469925
10 1 0 -3.577661 0.999721 0.061577
11 1 0 -2.485539 2.381190 0.067236
12 1 0 -2.435440 1.220357 1.386700
13 1 0 -1.701031 0.639611 -1.507396
14 8 0 0.520679 -2.443408 -0.014889
15 1 0 1.732457 0.706208 1.470856
16 8 0 2.662890 1.421220 -0.141471
17 1 0 2.589997 -0.518761 0.546624
18 1 0 0.896505 -0.196875 -1.295752
19 1 0 2.969085 1.147389 -0.994701
20 1 0 0.041789 -1.176469 1.431040
21 1 0 0.401821 -2.584409 -0.944663
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0574470 1.3167269 0.8653329
Standard basis: 6-31G(d) (6D, 7F)
There are 159 symmetry adapted cartesian basis functions of A symmetry.
There are 159 symmetry adapted basis functions of A symmetry.
159 basis functions, 300 primitive gaussians, 159 cartesian basis functions
36 alpha electrons 36 beta electrons
nuclear repulsion energy 502.6575719954 Hartrees.
NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 159 RedAO= T EigKep= 1.90D-03 NBF= 159
NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159
Initial guess from the checkpoint file: "gau.chk"
B after Tr= 0.000000 0.000000 -0.000000
Rot= 1.000000 -0.000094 0.000067 0.000176 Ang= -0.02 deg.
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.
SCF Done: E(RHF) = -458.749885425 A.U. after 8 cycles
NFock= 8 Conv=0.94D-08 -V/T= 2.0012
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 -0.000000181 -0.000002390 -0.000000659
2 6 -0.000002400 0.000000613 0.000001550
3 6 0.000002123 -0.000000345 -0.000001083
4 6 -0.000001903 0.000002246 -0.000001595
5 8 0.000003150 0.000000867 0.000001071
6 6 0.000000034 -0.000001277 -0.000000387
7 1 -0.000001224 0.000000028 0.000001059
8 1 0.000000487 0.000001058 -0.000000372
9 6 -0.000001540 -0.000000357 0.000000137
10 1 -0.000000337 -0.000000359 0.000000222
11 1 -0.000000075 0.000000115 0.000000031
12 1 0.000000279 -0.000000005 0.000000119
13 1 -0.000000102 0.000000084 -0.000000150
14 8 0.000002399 -0.000000065 0.000000492
15 1 -0.000000371 -0.000000200 -0.000000552
16 8 0.000000520 -0.000000059 -0.000000272
17 1 0.000000045 0.000000369 0.000000084
18 1 -0.000000188 -0.000000361 0.000000447
19 1 0.000000412 0.000000468 0.000000270
20 1 -0.000000055 -0.000000525 0.000000118
21 1 -0.000001076 0.000000096 -0.000000531
-------------------------------------------------------------------
Cartesian Forces: Max 0.000003150 RMS 0.000000992
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000002112 RMS 0.000000587
Search for a local minimum.
Step number 60 out of a maximum of 126
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 47 50 51 52 53
54 55 56 57 58
59 60
DE= -9.49D-08 DEPred=-8.14D-08 R= 1.17D+00
Trust test= 1.17D+00 RLast= 3.31D-02 DXMaxT set to 5.00D-02
ITU= 0 0 -1 1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 -1 1 -1 0 1
ITU= 0 -1 0 -1 0 -1 1 -1 1 1 -1 1 1 -1 1 1 -1 1 -1 1
ITU= -1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00008 0.00217 0.00316 0.00325 0.00397
Eigenvalues --- 0.00547 0.02554 0.03330 0.04128 0.04366
Eigenvalues --- 0.05010 0.05128 0.05545 0.05572 0.05632
Eigenvalues --- 0.05997 0.06115 0.06365 0.06864 0.07271
Eigenvalues --- 0.08005 0.08312 0.08598 0.11727 0.11966
Eigenvalues --- 0.14276 0.14781 0.15743 0.16017 0.16102
Eigenvalues --- 0.16257 0.17132 0.17354 0.19315 0.23424
Eigenvalues --- 0.23593 0.25753 0.27612 0.29398 0.30525
Eigenvalues --- 0.30780 0.32722 0.33347 0.33438 0.33752
Eigenvalues --- 0.33847 0.33928 0.34008 0.34060 0.34698
Eigenvalues --- 0.35136 0.35743 0.38713 0.42097 0.43182
Eigenvalues --- 0.49059 0.54277
Eigenvalue 1 is 8.09D-05 Eigenvector:
D9 D6 D8 D5 D3
1 0.24773 0.24604 0.24410 0.24241 0.23839
D2 D7 D4 D1 D30
1 0.23476 0.22209 0.22040 0.21275 -0.20540
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51
RFO step: Lambda=-2.29813558D-10.
DIIS inversion failure, remove point 10.
DIIS inversion failure, remove point 9.
DIIS inversion failure, remove point 8.
DIIS inversion failure, remove point 7.
DIIS inversion failure, remove point 6.
DIIS inversion failure, remove point 5.
DIIS inversion failure, remove point 4.
DIIS inversion failure, remove point 3.
RFO-DIIS uses 2 points instead of 10
DidBck=F Rises=F RFO-DIIS coefs: 1.19577 -0.19577 0.00000 0.00000 0.00000
RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000
Iteration 1 RMS(Cart)= 0.00082309 RMS(Int)= 0.00000046
Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000037
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92078 0.00000 0.00003 -0.00001 0.00002 2.92080
R2 2.67131 -0.00000 0.00004 -0.00000 0.00004 2.67135
R3 2.86500 -0.00000 0.00002 -0.00000 0.00001 2.86502
R4 2.05571 0.00000 -0.00002 0.00000 -0.00002 2.05569
R5 2.90276 -0.00000 -0.00007 -0.00000 -0.00007 2.90269
R6 2.04744 -0.00000 -0.00001 0.00000 -0.00000 2.04744
R7 2.05285 -0.00000 0.00001 0.00000 0.00001 2.05287
R8 2.89159 -0.00000 -0.00005 -0.00000 -0.00005 2.89154
R9 2.64195 -0.00000 -0.00002 0.00000 -0.00002 2.64193
R10 2.04581 0.00000 0.00001 0.00000 0.00001 2.04582
R11 2.63703 -0.00000 0.00001 -0.00000 0.00001 2.63704
R12 2.86385 -0.00000 -0.00000 -0.00000 -0.00000 2.86385
R13 2.07195 0.00000 0.00000 -0.00000 0.00000 2.07195
R14 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179
R15 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824
R16 2.05035 0.00000 0.00000 0.00000 0.00000 2.05036
R17 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04402
R18 2.64395 -0.00000 0.00000 -0.00000 0.00000 2.64396
R19 2.05604 -0.00000 -0.00000 0.00000 -0.00000 2.05604
R20 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125
R21 1.78950 -0.00000 0.00000 -0.00000 -0.00000 1.78950
A1 1.84337 0.00000 0.00005 -0.00000 0.00005 1.84342
A2 2.01029 0.00000 -0.00003 -0.00001 -0.00004 2.01025
A3 1.91407 -0.00000 0.00004 0.00001 0.00005 1.91411
A4 1.89467 -0.00000 -0.00004 -0.00001 -0.00005 1.89462
A5 1.89134 0.00000 0.00001 0.00000 0.00001 1.89135
A6 1.90608 0.00000 -0.00001 0.00001 -0.00001 1.90608
A7 1.81504 -0.00000 -0.00005 0.00001 -0.00004 1.81500
A8 1.96247 0.00000 0.00011 -0.00001 0.00009 1.96257
A9 1.94114 0.00000 -0.00007 0.00000 -0.00006 1.94108
A10 1.95553 -0.00000 0.00011 -0.00002 0.00009 1.95562
A11 1.92092 0.00000 -0.00010 0.00001 -0.00008 1.92084
A12 1.86982 -0.00000 -0.00000 0.00001 0.00000 1.86982
A13 1.78673 0.00000 -0.00009 -0.00000 -0.00009 1.78664
A14 2.02124 -0.00000 -0.00001 0.00000 -0.00001 2.02124
A15 1.92166 0.00000 0.00001 0.00001 0.00002 1.92168
A16 1.99471 -0.00000 0.00008 -0.00001 0.00007 1.99478
A17 1.90093 0.00000 -0.00004 0.00000 -0.00003 1.90090
A18 1.83777 -0.00000 0.00003 0.00000 0.00003 1.83781
A19 1.81093 0.00000 -0.00007 0.00001 -0.00005 1.81088
A20 1.99419 -0.00000 0.00003 -0.00000 0.00002 1.99421
A21 1.89641 0.00000 0.00002 -0.00000 0.00002 1.89643
A22 1.93194 -0.00000 -0.00001 -0.00000 -0.00001 1.93192
A23 1.92261 0.00000 0.00004 -0.00000 0.00003 1.92264
A24 1.90558 -0.00000 -0.00000 -0.00000 -0.00001 1.90558
A25 1.90452 -0.00000 0.00013 0.00001 0.00014 1.90465
A26 1.93082 -0.00000 0.00001 -0.00001 0.00000 1.93082
A27 1.92425 0.00000 -0.00001 -0.00000 -0.00001 1.92424
A28 1.92721 0.00000 0.00001 0.00001 0.00002 1.92723
A29 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401
A30 1.89619 0.00000 -0.00000 0.00000 -0.00000 1.89619
A31 1.89041 -0.00000 -0.00001 -0.00000 -0.00001 1.89040
A32 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931
A33 1.98205 0.00000 -0.00001 0.00000 -0.00000 1.98205
A34 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89488
A35 1.85513 -0.00000 -0.00000 -0.00001 -0.00001 1.85512
A36 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901
A37 1.94082 0.00000 -0.00000 0.00000 0.00000 1.94083
A38 1.91585 -0.00000 -0.00000 0.00000 0.00000 1.91585
A39 1.91463 -0.00000 0.00000 -0.00001 -0.00000 1.91463
D1 -0.06543 0.00000 0.00133 0.00003 0.00136 -0.06407
D2 2.05388 -0.00000 0.00149 0.00000 0.00149 2.05537
D3 -2.13230 -0.00000 0.00151 0.00000 0.00151 -2.13079
D4 -2.15586 0.00000 0.00137 0.00004 0.00141 -2.15445
D5 -0.03655 0.00000 0.00152 0.00002 0.00154 -0.03501
D6 2.06045 0.00000 0.00154 0.00002 0.00156 2.06201
D7 1.96916 0.00000 0.00138 0.00003 0.00141 1.97058
D8 -2.19471 -0.00000 0.00154 0.00001 0.00155 -2.19317
D9 -0.09771 -0.00000 0.00156 0.00001 0.00157 -0.09614
D10 0.48343 0.00000 -0.00100 -0.00005 -0.00105 0.48238
D11 2.64844 0.00000 -0.00103 -0.00006 -0.00110 2.64734
D12 -1.56653 0.00000 -0.00107 -0.00006 -0.00113 -1.56765
D13 -1.12787 0.00000 -0.00018 -0.00001 -0.00019 -1.12806
D14 3.06021 0.00000 -0.00018 -0.00001 -0.00018 3.06002
D15 0.97189 0.00000 -0.00017 -0.00001 -0.00018 0.97171
D16 3.09338 -0.00000 -0.00019 0.00000 -0.00019 3.09319
D17 0.99827 -0.00000 -0.00019 0.00001 -0.00018 0.99809
D18 -1.09005 -0.00000 -0.00018 0.00000 -0.00018 -1.09022
D19 1.03450 0.00000 -0.00017 0.00000 -0.00017 1.03433
D20 -1.06061 0.00000 -0.00016 0.00001 -0.00016 -1.06077
D21 3.13426 0.00000 -0.00016 0.00000 -0.00015 3.13411
D22 -0.32214 -0.00000 -0.00116 0.00000 -0.00116 -0.32330
D23 -2.50413 -0.00000 -0.00119 0.00001 -0.00118 -2.50531
D24 1.69724 -0.00000 -0.00124 0.00001 -0.00124 1.69601
D25 -2.44607 -0.00000 -0.00132 0.00002 -0.00130 -2.44737
D26 1.65513 -0.00000 -0.00135 0.00003 -0.00132 1.65381
D27 -0.42669 -0.00000 -0.00140 0.00003 -0.00137 -0.42806
D28 1.75857 -0.00000 -0.00132 0.00002 -0.00130 1.75727
D29 -0.42341 -0.00000 -0.00135 0.00003 -0.00132 -0.42473
D30 -2.50523 0.00000 -0.00140 0.00002 -0.00137 -2.50660
D31 0.61332 0.00000 0.00062 -0.00003 0.00059 0.61391
D32 2.71856 0.00000 0.00057 -0.00003 0.00055 2.71911
D33 -1.43224 0.00000 0.00060 -0.00004 0.00057 -1.43167
D34 2.81269 0.00000 0.00059 -0.00003 0.00056 2.81325
D35 -1.36526 0.00000 0.00055 -0.00003 0.00052 -1.36474
D36 0.76713 -0.00000 0.00058 -0.00004 0.00054 0.76767
D37 -1.42103 0.00000 0.00066 -0.00004 0.00062 -1.42041
D38 0.68421 -0.00000 0.00061 -0.00003 0.00058 0.68479
D39 2.81659 -0.00000 0.00064 -0.00004 0.00060 2.81720
D40 0.90878 -0.00000 -0.00015 -0.00001 -0.00016 0.90861
D41 -1.16193 0.00000 -0.00009 -0.00000 -0.00009 -1.16202
D42 3.03592 0.00000 -0.00011 -0.00000 -0.00012 3.03580
D43 -0.70048 -0.00000 0.00024 0.00005 0.00029 -0.70019
D44 -2.84724 -0.00000 0.00026 0.00004 0.00030 -2.84694
D45 1.32671 -0.00000 0.00025 0.00005 0.00030 1.32701
D46 -1.15782 -0.00000 0.00003 0.00001 0.00004 -1.15778
D47 3.06303 0.00000 0.00003 0.00002 0.00006 3.06309
D48 0.89458 -0.00000 0.00003 0.00002 0.00005 0.89463
D49 0.87871 -0.00000 -0.00005 0.00003 -0.00002 0.87868
D50 -1.18363 0.00000 -0.00005 0.00004 -0.00001 -1.18364
D51 2.93111 -0.00000 -0.00005 0.00003 -0.00002 2.93109
D52 2.99800 -0.00000 -0.00002 0.00002 0.00000 2.99801
D53 0.93567 0.00000 -0.00001 0.00003 0.00002 0.93569
D54 -1.23278 -0.00000 -0.00001 0.00002 0.00001 -1.23277
D55 -1.15049 -0.00000 -0.00001 0.00003 0.00002 -1.15047
D56 3.04502 0.00000 -0.00001 0.00004 0.00003 3.04505
D57 0.99287 0.00000 -0.00001 0.00004 0.00003 0.99289
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.003426 0.001800 NO
RMS Displacement 0.000823 0.001200 YES
Predicted change in Energy=-2.150117D-09
Optimization completed on the basis of negligible forces.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5456 -DE/DX = 0.0 !
! R2 R(1,5) 1.4136 -DE/DX = 0.0 !
! R3 R(1,6) 1.5161 -DE/DX = 0.0 !
! R4 R(1,13) 1.0878 -DE/DX = 0.0 !
! R5 R(2,3) 1.5361 -DE/DX = 0.0 !
! R6 R(2,7) 1.0835 -DE/DX = 0.0 !
! R7 R(2,8) 1.0863 -DE/DX = 0.0 !
! R8 R(3,4) 1.5302 -DE/DX = 0.0 !
! R9 R(3,14) 1.3981 -DE/DX = 0.0 !
! R10 R(3,20) 1.0826 -DE/DX = 0.0 !
! R11 R(4,5) 1.3955 -DE/DX = 0.0 !
! R12 R(4,9) 1.5155 -DE/DX = 0.0 !
! R13 R(4,18) 1.0964 -DE/DX = 0.0 !
! R14 R(6,10) 1.0858 -DE/DX = 0.0 !
! R15 R(6,11) 1.0839 -DE/DX = 0.0 !
! R16 R(6,12) 1.085 -DE/DX = 0.0 !
! R17 R(9,15) 1.0816 -DE/DX = 0.0 !
! R18 R(9,16) 1.3991 -DE/DX = 0.0 !
! R19 R(9,17) 1.088 -DE/DX = 0.0 !
! R20 R(14,21) 0.9479 -DE/DX = 0.0 !
! R21 R(16,19) 0.947 -DE/DX = 0.0 !
! A1 A(2,1,5) 105.6173 -DE/DX = 0.0 !
! A2 A(2,1,6) 115.1813 -DE/DX = 0.0 !
! A3 A(2,1,13) 109.668 -DE/DX = 0.0 !
! A4 A(5,1,6) 108.5566 -DE/DX = 0.0 !
! A5 A(5,1,13) 108.366 -DE/DX = 0.0 !
! A6 A(6,1,13) 109.2105 -DE/DX = 0.0 !
! A7 A(1,2,3) 103.9939 -DE/DX = 0.0 !
! A8 A(1,2,7) 112.4415 -DE/DX = 0.0 !
! A9 A(1,2,8) 111.2192 -DE/DX = 0.0 !
! A10 A(3,2,7) 112.0439 -DE/DX = 0.0 !
! A11 A(3,2,8) 110.0607 -DE/DX = 0.0 !
! A12 A(7,2,8) 107.1325 -DE/DX = 0.0 !
! A13 A(2,3,4) 102.3719 -DE/DX = 0.0 !
! A14 A(2,3,14) 115.8087 -DE/DX = 0.0 !
! A15 A(2,3,20) 110.103 -DE/DX = 0.0 !
! A16 A(4,3,14) 114.2882 -DE/DX = 0.0 !
! A17 A(4,3,20) 108.9155 -DE/DX = 0.0 !
! A18 A(14,3,20) 105.2967 -DE/DX = 0.0 !
! A19 A(3,4,5) 103.7588 -DE/DX = 0.0 !
! A20 A(3,4,9) 114.2587 -DE/DX = 0.0 !
! A21 A(3,4,18) 108.6564 -DE/DX = 0.0 !
! A22 A(5,4,9) 110.6919 -DE/DX = 0.0 !
! A23 A(5,4,18) 110.1572 -DE/DX = 0.0 !
! A24 A(9,4,18) 109.1819 -DE/DX = 0.0 !
! A25 A(1,5,4) 109.1207 -DE/DX = 0.0 !
! A26 A(1,6,10) 110.6279 -DE/DX = 0.0 !
! A27 A(1,6,11) 110.2516 -DE/DX = 0.0 !
! A28 A(1,6,12) 110.421 -DE/DX = 0.0 !
! A29 A(10,6,11) 108.5185 -DE/DX = 0.0 !
! A30 A(10,6,12) 108.6437 -DE/DX = 0.0 !
! A31 A(11,6,12) 108.3126 -DE/DX = 0.0 !
! A32 A(4,9,15) 108.8225 -DE/DX = 0.0 !
! A33 A(4,9,16) 113.5632 -DE/DX = 0.0 !
! A34 A(4,9,17) 108.5681 -DE/DX = 0.0 !
! A35 A(15,9,16) 106.2911 -DE/DX = 0.0 !
! A36 A(15,9,17) 108.2323 -DE/DX = 0.0 !
! A37 A(16,9,17) 111.2009 -DE/DX = 0.0 !
! A38 A(3,14,21) 109.7703 -DE/DX = 0.0 !
! A39 A(9,16,19) 109.7004 -DE/DX = 0.0 !
! D1 D(5,1,2,3) -3.7487 -DE/DX = 0.0 !
! D2 D(5,1,2,7) 117.6788 -DE/DX = 0.0 !
! D3 D(5,1,2,8) -122.1717 -DE/DX = 0.0 !
! D4 D(6,1,2,3) -123.5219 -DE/DX = 0.0 !
! D5 D(6,1,2,7) -2.0944 -DE/DX = 0.0 !
! D6 D(6,1,2,8) 118.0551 -DE/DX = 0.0 !
! D7 D(13,1,2,3) 112.8247 -DE/DX = 0.0 !
! D8 D(13,1,2,7) -125.7478 -DE/DX = 0.0 !
! D9 D(13,1,2,8) -5.5983 -DE/DX = 0.0 !
! D10 D(2,1,5,4) 27.6984 -DE/DX = 0.0 !
! D11 D(6,1,5,4) 151.7445 -DE/DX = 0.0 !
! D12 D(13,1,5,4) -89.7553 -DE/DX = 0.0 !
! D13 D(2,1,6,10) -64.6223 -DE/DX = 0.0 !
! D14 D(2,1,6,11) 175.3369 -DE/DX = 0.0 !
! D15 D(2,1,6,12) 55.6851 -DE/DX = 0.0 !
! D16 D(5,1,6,10) 177.2376 -DE/DX = 0.0 !
! D17 D(5,1,6,11) 57.1969 -DE/DX = 0.0 !
! D18 D(5,1,6,12) -62.455 -DE/DX = 0.0 !
! D19 D(13,1,6,10) 59.2725 -DE/DX = 0.0 !
! D20 D(13,1,6,11) -60.7682 -DE/DX = 0.0 !
! D21 D(13,1,6,12) 179.5799 -DE/DX = 0.0 !
! D22 D(1,2,3,4) -18.4574 -DE/DX = 0.0 !
! D23 D(1,2,3,14) -143.476 -DE/DX = 0.0 !
! D24 D(1,2,3,20) 97.2449 -DE/DX = 0.0 !
! D25 D(7,2,3,4) -140.1496 -DE/DX = 0.0 !
! D26 D(7,2,3,14) 94.8317 -DE/DX = 0.0 !
! D27 D(7,2,3,20) -24.4473 -DE/DX = 0.0 !
! D28 D(8,2,3,4) 100.7588 -DE/DX = 0.0 !
! D29 D(8,2,3,14) -24.2599 -DE/DX = 0.0 !
! D30 D(8,2,3,20) -143.5389 -DE/DX = 0.0 !
! D31 D(2,3,4,5) 35.1407 -DE/DX = 0.0 !
! D32 D(2,3,4,9) 155.762 -DE/DX = 0.0 !
! D33 D(2,3,4,18) -82.0612 -DE/DX = 0.0 !
! D34 D(14,3,4,5) 161.1551 -DE/DX = 0.0 !
! D35 D(14,3,4,9) -78.2237 -DE/DX = 0.0 !
! D36 D(14,3,4,18) 43.9532 -DE/DX = 0.0 !
! D37 D(20,3,4,5) -81.4192 -DE/DX = 0.0 !
! D38 D(20,3,4,9) 39.2021 -DE/DX = 0.0 !
! D39 D(20,3,4,18) 161.3789 -DE/DX = 0.0 !
! D40 D(2,3,14,21) 52.0691 -DE/DX = 0.0 !
! D41 D(4,3,14,21) -66.5735 -DE/DX = 0.0 !
! D42 D(20,3,14,21) 173.9451 -DE/DX = 0.0 !
! D43 D(3,4,5,1) -40.1344 -DE/DX = 0.0 !
! D44 D(9,4,5,1) -163.135 -DE/DX = 0.0 !
! D45 D(18,4,5,1) 76.0152 -DE/DX = 0.0 !
! D46 D(3,4,9,15) -66.338 -DE/DX = 0.0 !
! D47 D(3,4,9,16) 175.4987 -DE/DX = 0.0 !
! D48 D(3,4,9,17) 51.2558 -DE/DX = 0.0 !
! D49 D(5,4,9,15) 50.3461 -DE/DX = 0.0 !
! D50 D(5,4,9,16) -67.8171 -DE/DX = 0.0 !
! D51 D(5,4,9,17) 167.94 -DE/DX = 0.0 !
! D52 D(18,4,9,15) 171.773 -DE/DX = 0.0 !
! D53 D(18,4,9,16) 53.6098 -DE/DX = 0.0 !
! D54 D(18,4,9,17) -70.6331 -DE/DX = 0.0 !
! D55 D(4,9,16,19) -65.9183 -DE/DX = 0.0 !
! D56 D(15,9,16,19) 174.4668 -DE/DX = 0.0 !
! D57 D(17,9,16,19) 56.8871 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 7.275560 -5.085045 1.754956
2 6 0 6.977620 -4.614650 3.196785
3 6 0 7.161773 -5.881167 4.046227
4 6 0 7.067918 -6.994005 3.000194
5 8 0 7.668019 -6.438224 1.869579
6 6 0 8.374959 -4.322565 1.041873
7 1 0 7.633852 -3.813118 3.514260
8 1 0 5.958686 -4.249338 3.288531
9 6 0 7.762157 -8.281436 3.396730
10 1 0 8.086871 -3.286459 0.892332
11 1 0 8.573292 -4.767889 0.073809
12 1 0 9.291050 -4.347492 1.622718
13 1 0 6.365779 -5.041223 1.160177
14 8 0 6.279899 -6.026587 5.121270
15 1 0 8.827544 -8.101840 3.448322
16 8 0 7.583306 -9.319794 2.476208
17 1 0 7.417244 -8.570117 4.387417
18 1 0 6.009548 -7.201459 2.802790
19 1 0 6.671662 -9.575233 2.456278
20 1 0 8.151444 -5.894376 4.484858
21 1 0 5.386815 -5.929981 4.818687
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545610 0.000000
3 C 2.428308 1.536076 0.000000
4 C 2.288637 2.389169 1.530164 0.000000
5 O 1.413597 2.358718 2.303128 1.395458 0.000000
6 C 1.516094 2.584863 3.595442 3.560894 2.379259
7 H 2.200300 1.083459 2.186932 3.271480 3.097955
8 H 2.187331 1.086324 2.164345 2.974346 3.118729
9 C 3.626170 3.755102 2.558046 1.515483 2.395513
10 H 2.153430 2.881846 4.187526 4.384888 3.326270
11 H 2.147312 3.510360 4.360261 3.973093 2.614254
12 H 2.150273 2.810875 3.572027 3.720724 2.658257
13 H 1.087834 2.168891 3.109405 2.773448 2.037324
14 O 3.634544 2.486769 1.398058 2.460861 3.559469
15 H 3.791727 3.955500 2.839660 2.127064 2.569931
16 O 4.306740 4.798381 3.803525 2.439156 2.945949
17 H 4.369857 4.154105 2.722523 2.128508 3.308680
18 H 2.679543 2.789977 2.148704 1.096427 2.050350
19 H 4.584575 5.024872 4.051453 2.667508 3.343316
20 H 2.979019 2.162103 1.082599 2.141831 2.714619
21 H 3.696988 2.625133 1.936377 2.695398 3.762904
6 7 8 9 10
6 C 0.000000
7 H 2.630870 0.000000
8 H 3.300184 1.745687 0.000000
9 C 4.646885 4.471704 4.418375 0.000000
10 H 1.085759 2.712399 3.346354 5.597075 0.000000
11 H 1.083880 3.691996 4.176063 4.903545 1.761028
12 H 1.085001 2.570952 3.726825 4.578269 1.763321
13 H 2.137117 2.942441 2.307098 4.177441 2.472468
14 O 4.892285 3.052067 2.573077 3.202417 5.353258
15 H 4.503193 4.452233 4.806002 1.081650 5.501779
16 O 5.258928 5.603890 5.385980 1.399119 6.258064
17 H 5.491046 4.841318 4.690850 1.088009 6.370327
18 H 4.121168 3.824318 2.992249 2.142604 4.826215
19 H 5.700200 5.936927 5.437475 1.935856 6.633055
20 H 3.791398 2.354059 2.990909 2.652098 4.439780
21 H 5.077117 3.351390 2.343709 3.632293 5.449292
11 12 13 14 15
11 H 0.000000
12 H 1.758133 0.000000
13 H 2.475483 3.041779 0.000000
14 O 5.685141 4.911849 4.082717 0.000000
15 H 4.750495 4.200333 4.545686 3.687265 0.000000
16 O 5.241319 5.326220 4.639016 4.420457 1.994128
17 H 5.865202 5.383797 4.896299 2.881257 1.757876
18 H 4.465689 4.506213 2.737096 2.613190 3.027952
19 H 5.692354 5.906377 4.725535 4.455171 2.793361
20 H 4.572120 3.447231 3.869105 1.981206 2.530695
21 H 5.832491 5.287868 3.890110 0.947887 4.293424
16 17 18 19 20
16 O 0.000000
17 H 2.059687 0.000000
18 H 2.659081 2.523069 0.000000
19 H 0.946964 2.301184 2.488627 0.000000
20 H 4.011352 2.776353 3.020850 4.455738 0.000000
21 H 4.669327 3.358416 2.463391 4.529864 2.784939
21
21 H 0.000000
Stoichiometry C6H12O3
Framework group C1[X(C6H12O3)]
Deg. of freedom 57
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.538360 0.521554 -0.438292
2 6 0 -1.490036 -0.981730 -0.082328
3 6 0 -0.035023 -1.214065 0.351824
4 6 0 0.681590 0.001926 -0.239134
5 8 0 -0.256703 1.028417 -0.124126
6 6 0 -2.575279 1.330154 0.316366
7 1 0 -2.194170 -1.244845 0.697960
8 1 0 -1.724185 -1.597963 -0.945769
9 6 0 1.969016 0.371330 0.469925
10 1 0 -3.577661 0.999721 0.061577
11 1 0 -2.485539 2.381190 0.067236
12 1 0 -2.435440 1.220357 1.386700
13 1 0 -1.701031 0.639611 -1.507396
14 8 0 0.520679 -2.443408 -0.014889
15 1 0 1.732457 0.706208 1.470856
16 8 0 2.662890 1.421220 -0.141471
17 1 0 2.589997 -0.518761 0.546624
18 1 0 0.896505 -0.196875 -1.295752
19 1 0 2.969085 1.147389 -0.994701
20 1 0 0.041789 -1.176469 1.431040
21 1 0 0.401821 -2.584409 -0.944663
---------------------------------------------------------------------
Rotational constants (GHZ): 2.0574470 1.3167269 0.8653329
SCF density gives NOpUse= 1 NOpAll= 1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
BldTbl: Degeneracy threshold= 1.00D-02
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)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.57121 -20.55890 -20.55450 -11.28470 -11.28252
Alpha occ. eigenvalues -- -11.27585 -11.26963 -11.22834 -11.21506 -1.40223
Alpha occ. eigenvalues -- -1.37631 -1.36023 -1.06188 -1.04830 -0.96390
Alpha occ. eigenvalues -- -0.87966 -0.82609 -0.80425 -0.71310 -0.69642
Alpha occ. eigenvalues -- -0.68298 -0.64199 -0.62945 -0.61667 -0.58937
Alpha occ. eigenvalues -- -0.57736 -0.56765 -0.54274 -0.53249 -0.52342
Alpha occ. eigenvalues -- -0.49450 -0.48764 -0.46569 -0.45372 -0.41918
Alpha occ. eigenvalues -- -0.40895
Alpha virt. eigenvalues -- 0.21153 0.22715 0.23675 0.24836 0.28239
Alpha virt. eigenvalues -- 0.28778 0.30137 0.30708 0.31579 0.33191
Alpha virt. eigenvalues -- 0.33635 0.35695 0.36041 0.36743 0.42199
Alpha virt. eigenvalues -- 0.43584 0.44945 0.46849 0.48058 0.51426
Alpha virt. eigenvalues -- 0.55634 0.72081 0.73060 0.76499 0.78085
Alpha virt. eigenvalues -- 0.79283 0.81763 0.84423 0.85428 0.87283
Alpha virt. eigenvalues -- 0.88700 0.89726 0.94343 0.95250 0.96807
Alpha virt. eigenvalues -- 0.97654 1.02826 1.04566 1.08459 1.09271
Alpha virt. eigenvalues -- 1.10727 1.12471 1.13658 1.14259 1.16401
Alpha virt. eigenvalues -- 1.16741 1.17363 1.18526 1.20317 1.21647
Alpha virt. eigenvalues -- 1.23356 1.24467 1.27070 1.31606 1.32629
Alpha virt. eigenvalues -- 1.34320 1.35466 1.39925 1.41914 1.45781
Alpha virt. eigenvalues -- 1.51963 1.52873 1.57459 1.63230 1.67515
Alpha virt. eigenvalues -- 1.69063 1.73741 1.84934 1.87146 1.90660
Alpha virt. eigenvalues -- 1.94342 1.97349 1.98423 2.01878 2.05693
Alpha virt. eigenvalues -- 2.07100 2.11335 2.13560 2.15605 2.18157
Alpha virt. eigenvalues -- 2.19984 2.25460 2.27343 2.30782 2.31055
Alpha virt. eigenvalues -- 2.34622 2.36692 2.43148 2.44268 2.44774
Alpha virt. eigenvalues -- 2.48866 2.50879 2.54849 2.57089 2.61297
Alpha virt. eigenvalues -- 2.67090 2.67960 2.71386 2.76028 2.78628
Alpha virt. eigenvalues -- 2.80735 2.82151 2.88485 2.90656 2.92797
Alpha virt. eigenvalues -- 2.97071 2.98525 3.06906 3.12334 3.18175
Alpha virt. eigenvalues -- 3.24181 3.29916 3.30463 3.43806 4.21672
Alpha virt. eigenvalues -- 4.24079 4.49507 4.61323 4.67148 4.74320
Alpha virt. eigenvalues -- 4.85534 5.02268 5.11395
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.767701 0.320046 -0.063136 -0.046634 0.208897 0.371153
2 C 0.320046 5.315256 0.338570 -0.087601 -0.052146 -0.041913
3 C -0.063136 0.338570 4.845309 0.341299 -0.045080 0.001374
4 C -0.046634 -0.087601 0.341299 4.978753 0.178888 0.005128
5 O 0.208897 -0.052146 -0.045080 0.178888 8.514181 -0.054337
6 C 0.371153 -0.041913 0.001374 0.005128 -0.054337 5.096025
7 H -0.033382 0.390852 -0.028287 0.004812 0.001948 -0.005042
8 H -0.031839 0.388132 -0.037844 0.000259 0.002564 0.002455
9 C 0.004298 0.004319 -0.035110 0.362184 -0.045304 -0.000085
10 H -0.036176 -0.002466 0.000198 -0.000204 0.003054 0.381221
11 H -0.034170 0.004572 -0.000166 0.000050 -0.000080 0.393337
12 H -0.036314 -0.005732 0.000290 -0.000215 0.002147 0.386550
13 H 0.413697 -0.059705 0.003122 -0.003332 -0.043898 -0.049407
14 O 0.002498 -0.039570 0.200922 -0.042672 0.001876 -0.000028
15 H -0.000212 -0.000304 -0.003573 -0.043253 0.001209 -0.000023
16 O -0.000051 -0.000098 0.002711 -0.045041 0.002849 0.000001
17 H -0.000156 0.000152 0.000079 -0.062044 0.003438 0.000002
18 H -0.001657 -0.005197 -0.059664 0.381846 -0.040946 -0.000369
19 H -0.000020 -0.000000 -0.000077 -0.004150 -0.000072 0.000000
20 H 0.002956 -0.045409 0.408170 -0.052586 0.003970 -0.000107
21 H -0.000033 -0.004380 -0.027353 -0.004526 0.000030 -0.000002
7 8 9 10 11 12
1 C -0.033382 -0.031839 0.004298 -0.036176 -0.034170 -0.036314
2 C 0.390852 0.388132 0.004319 -0.002466 0.004572 -0.005732
3 C -0.028287 -0.037844 -0.035110 0.000198 -0.000166 0.000290
4 C 0.004812 0.000259 0.362184 -0.000204 0.000050 -0.000215
5 O 0.001948 0.002564 -0.045304 0.003054 -0.000080 0.002147
6 C -0.005042 0.002455 -0.000085 0.381221 0.393337 0.386550
7 H 0.497400 -0.022913 -0.000075 0.000396 0.000092 0.002269
8 H -0.022913 0.530161 -0.000065 -0.000090 -0.000102 0.000036
9 C -0.000075 -0.000065 4.748219 0.000002 -0.000013 -0.000023
10 H 0.000396 -0.000090 0.000002 0.547311 -0.025591 -0.025112
11 H 0.000092 -0.000102 -0.000013 -0.025591 0.508076 -0.025530
12 H 0.002269 0.000036 -0.000023 -0.025112 -0.025530 0.529878
13 H 0.003463 -0.004082 -0.000213 0.000807 -0.003814 0.004796
14 O 0.001889 -0.000569 -0.000545 -0.000000 0.000000 0.000000
15 H 0.000009 -0.000001 0.399107 0.000001 0.000002 0.000020
16 O 0.000001 0.000001 0.224522 -0.000000 0.000000 0.000000
17 H -0.000004 -0.000002 0.399177 -0.000000 -0.000000 0.000001
18 H -0.000004 0.000759 -0.042850 0.000016 -0.000003 0.000029
19 H -0.000000 -0.000000 -0.025904 0.000000 0.000000 -0.000000
20 H -0.004519 0.003403 -0.004025 0.000004 0.000004 0.000055
21 H -0.000136 0.004948 -0.000095 0.000000 -0.000000 0.000000
13 14 15 16 17 18
1 C 0.413697 0.002498 -0.000212 -0.000051 -0.000156 -0.001657
2 C -0.059705 -0.039570 -0.000304 -0.000098 0.000152 -0.005197
3 C 0.003122 0.200922 -0.003573 0.002711 0.000079 -0.059664
4 C -0.003332 -0.042672 -0.043253 -0.045041 -0.062044 0.381846
5 O -0.043898 0.001876 0.001209 0.002849 0.003438 -0.040946
6 C -0.049407 -0.000028 -0.000023 0.000001 0.000002 -0.000369
7 H 0.003463 0.001889 0.000009 0.000001 -0.000004 -0.000004
8 H -0.004082 -0.000569 -0.000001 0.000001 -0.000002 0.000759
9 C -0.000213 -0.000545 0.399107 0.224522 0.399177 -0.042850
10 H 0.000807 -0.000000 0.000001 -0.000000 -0.000000 0.000016
11 H -0.003814 0.000000 0.000002 0.000000 -0.000000 -0.000003
12 H 0.004796 0.000000 0.000020 0.000000 0.000001 0.000029
13 H 0.580925 0.000011 0.000021 0.000003 0.000014 0.004426
14 O 0.000011 8.394662 0.000158 -0.000010 0.004108 0.003937
15 H 0.000021 0.000158 0.518637 -0.035842 -0.029984 0.004986
16 O 0.000003 -0.000010 -0.035842 8.362746 -0.037834 -0.001219
17 H 0.000014 0.004108 -0.029984 -0.037834 0.569024 0.000934
18 H 0.004426 0.003937 0.004986 -0.001219 0.000934 0.621868
19 H -0.000000 0.000005 0.005718 0.261176 -0.004558 0.003693
20 H -0.000007 -0.035625 0.003293 0.000001 0.000157 0.005148
21 H 0.000007 0.259339 0.000012 -0.000003 0.000005 0.004732
19 20 21
1 C -0.000020 0.002956 -0.000033
2 C -0.000000 -0.045409 -0.004380
3 C -0.000077 0.408170 -0.027353
4 C -0.004150 -0.052586 -0.004526
5 O -0.000072 0.003970 0.000030
6 C 0.000000 -0.000107 -0.000002
7 H -0.000000 -0.004519 -0.000136
8 H -0.000000 0.003403 0.004948
9 C -0.025904 -0.004025 -0.000095
10 H 0.000000 0.000004 0.000000
11 H 0.000000 0.000004 -0.000000
12 H -0.000000 0.000055 0.000000
13 H -0.000000 -0.000007 0.000007
14 O 0.000005 -0.035625 0.259339
15 H 0.005718 0.003293 0.000012
16 O 0.261176 0.000001 -0.000003
17 H -0.004558 0.000157 0.000005
18 H 0.003693 0.005148 0.004732
19 H 0.330349 0.000012 -0.000002
20 H 0.000012 0.521936 0.006222
21 H -0.000002 0.006222 0.326564
Mulliken charges:
1
1 C 0.192536
2 C -0.417377
3 C 0.158246
4 C 0.139038
5 O -0.643189
6 C -0.485934
7 H 0.191230
8 H 0.164789
9 C 0.012480
10 H 0.156629
11 H 0.183336
12 H 0.166855
13 H 0.153165
14 O -0.750386
15 H 0.180018
16 O -0.733911
17 H 0.157490
18 H 0.119535
19 H 0.433832
20 H 0.186947
21 H 0.434671
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.345701
2 C -0.061358
3 C 0.345194
4 C 0.258574
5 O -0.643189
6 C 0.020885
9 C 0.349988
14 O -0.315715
16 O -0.300080
DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Entering OneElI...
OneElI was handed 2147416222 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.25D+01
NSMCal= 1830 NSMKep= 1738
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 1 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 0 NThAct= 1.
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 17.
PRISM was handed 2147266159 working-precision words and 1738 shell-pairs
IPart= 0 NShTot= 1738 NBatch= 40 AvBLen= 43.5
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 1 1 IThBeg= 0 IThEnd= 0 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 18.
Electronic moments (au):
-72.00000000 -0.62414202 -0.75095087 -0.80781104
-782.10410737 -487.35264231 -101.65656052 -1.98131327
-2.59696754 2.08959648 -49.30576407 630.14023725
-15.79312273 -63.46816537 -1130.00665429 -94.05080052
28.83126401 -8.76026379 -0.76464586 77.63961147
-18363.72696214 -7512.49793414 -628.69907954 -595.53607411
531.94203551 802.05638051 -133.39711667 -54.96606073
-18.80209724 -4697.25278995 -1151.17673976 -543.67055309
-145.73358785 236.52970343 45.59601143
Electronic spatial extent (au): <R**2>= 1371.1133
DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4
Nuclear moments (au):
72.00000000 -0.00000000 -0.00000000 -0.00000000
742.33592879 439.03076302 64.79950122 -0.00000000
-0.00000000 -0.00000000 60.16847996 -626.06934081
9.81605076 47.44664163 1118.78611910 75.24403104
-13.11287343 3.65609323 -17.74973119 -79.75297168
15703.50084437 5837.14734133 307.93464841 550.76243210
-642.56613813 -804.57932713 215.13736812 29.17170739
26.06385069 3919.14578521 701.64627404 272.14562674
106.12303195 -260.94457436 -19.01009108
Total moments (au):
0.00000000 -0.62414202 -0.75095087 -0.80781104
-39.76817857 -48.32187929 -36.85705930 -1.98131327
-2.59696754 2.08959648 10.86271589 4.07089644
-5.97707197 -16.02152375 -11.22053519 -18.80676948
15.71839058 -5.10417057 -18.51437706 -2.11336021
-2660.22611778 -1675.35059281 -320.76443112 -44.77364201
-110.62410262 -2.52294662 81.74025145 -25.79435334
7.26175345 -778.10700474 -449.53046572 -271.52492635
-39.61055590 -24.41487093 26.58592035
Traceless Quadrup. (au):
1.88086048 -6.67284023 4.79197976 -1.98131327
-2.59696754 2.08959648
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.5864 Y= -1.9087 Z= -2.0533 Tot= 3.2211
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -53.4896 YY= -64.9946 ZZ= -49.5740
XY= -2.6649 XZ= -3.4930 YZ= 2.8106
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.5298 YY= -8.9752 ZZ= 6.4454
XY= -2.6649 XZ= -3.4930 YZ= 2.8106
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 7.7317 YYY= 2.8975 ZZZ= -4.2542 XYY= -11.4035
XXY= -7.9863 XXZ= -13.3859 XZZ= 11.1877 YZZ= -3.6330
YYZ= -13.1778 XYZ= -1.5042
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1001.9687 YYYY= -631.0174 ZZZZ= -120.8153 XXXY= -16.8639
XXXZ= -41.6663 YYYX= -0.9503 YYYZ= 30.7873 ZZZX= -9.7154
ZZZY= 2.7351 XXYY= -293.0724 XXZZ= -169.3147 YYZZ= -102.2693
XXYZ= -14.9192 YYXZ= -9.1958 ZZXY= 10.0135
N-N= 5.026575719954D+02 E-N=-2.083011361980D+03 KE= 4.582102371618D+02
Entering OneElI...
OneElI was handed 2147428237 working-precision words.
Calculate electrostatic properties
NBasis = 159 MinDer = 0 MaxDer = 0
NGrid = 21 NMatD = 1
Requested accuracy = 0.1000D-12
ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.25D+01
NSMCal= 1830 NSMKep= 1658
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 29.
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
PRISM was handed 178891426 working-precision words and 1658 shell-pairs
IPart= 10 NShTot= 2604 NBatch= 124 AvBLen= 21.0
IPart= 9 NShTot= 2667 NBatch= 127 AvBLen= 21.0
IPart= 4 NShTot= 3003 NBatch= 143 AvBLen= 21.0
IPart= 11 NShTot= 2541 NBatch= 121 AvBLen= 21.0
IPart= 3 NShTot= 3045 NBatch= 145 AvBLen= 21.0
IPart= 0 NShTot= 3339 NBatch= 159 AvBLen= 21.0
IPart= 2 NShTot= 3108 NBatch= 148 AvBLen= 21.0
IPart= 8 NShTot= 2751 NBatch= 131 AvBLen= 21.0
IPart= 1 NShTot= 3234 NBatch= 154 AvBLen= 21.0
IPart= 7 NShTot= 2793 NBatch= 133 AvBLen= 21.0
IPart= 6 NShTot= 2814 NBatch= 134 AvBLen= 21.0
IPart= 5 NShTot= 2919 NBatch= 139 AvBLen= 21.0
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 349.
--------------------------------------------------------
Center ---- EFG at Nuclei ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.237122 0.064130 0.172992
2 Atom 0.003838 -0.001675 -0.002163
3 Atom 0.044066 -0.198109 0.154043
4 Atom 0.001454 -0.102410 0.100956
5 Atom -1.709275 0.064975 1.644299
6 Atom -0.008643 0.014708 -0.006066
7 Atom -0.041672 0.129749 -0.088077
8 Atom 0.133060 0.007138 -0.140198
9 Atom 0.034000 -0.086779 0.052780
10 Atom -0.244474 0.112889 0.131585
11 Atom 0.155785 -0.287205 0.131419
12 Atom 0.149967 0.151277 -0.301244
13 Atom 0.135115 0.147703 -0.282817
14 Atom 1.344108 -0.380074 -0.964034
15 Atom 0.133295 0.110901 -0.244196
16 Atom 0.913181 -0.026462 -0.886719
17 Atom -0.002351 -0.149224 0.151575
18 Atom 0.123582 0.129887 -0.253469
19 Atom 0.198509 0.174872 -0.373381
20 Atom 0.153844 0.147528 -0.301371
21 Atom 0.266449 0.226265 -0.492713
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom -0.189416 -0.103165 -0.033059
2 Atom 0.000647 -0.026430 0.004650
3 Atom 0.147470 0.064855 -0.150610
4 Atom 0.261168 0.039641 -0.024269
5 Atom 0.481763 -0.394772 -0.468004
6 Atom 0.011394 0.016122 -0.023898
7 Atom -0.071660 0.220910 0.082220
8 Atom -0.051946 -0.077753 -0.211892
9 Atom -0.189926 0.080450 0.183761
10 Atom -0.131173 -0.100387 -0.038749
11 Atom -0.034634 0.013235 0.105433
12 Atom 0.012146 -0.058843 0.048275
13 Atom 0.005705 -0.066857 0.045231
14 Atom 0.939714 -0.045546 -1.002221
15 Atom 0.020831 0.099674 -0.127925
16 Atom -0.841331 1.391189 0.174621
17 Atom 0.206181 -0.013311 0.029196
18 Atom 0.016951 0.081373 -0.079100
19 Atom 0.052526 0.244813 -0.206995
20 Atom 0.002467 -0.030560 -0.021975
21 Atom 0.010961 -0.103342 -0.115051
--------------------------------------------------------
---------------------------------------------------------------------------------
Nuclear Quadrupole Coupling Constant in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Jun 19 16:31:52 2024, MaxMem= 2147483648 cpu: 1.7 elap: 0.2
FitSet: NAtFit= 21 NAtPot= 21 NAtFrz= 0 MDM= 25 TotChg= 0.00000
Merz-Kollman atomic radii used.
Atom Element Radius
1 6 1.50
2 6 1.50
3 6 1.50
4 6 1.50
5 8 1.40
6 6 1.50
7 1 1.20
8 1 1.20
9 6 1.50
10 1 1.20
11 1 1.20
12 1 1.20
13 1 1.20
14 8 1.40
15 1 1.20
16 8 1.40
17 1 1.20
18 1 1.20
19 1 1.20
20 1 1.20
21 1 1.20
Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -1.538360 0.521554 -0.438292
Atomic Center 2 is at -1.490036 -0.981730 -0.082328
Atomic Center 3 is at -0.035023 -1.214065 0.351824
Atomic Center 4 is at 0.681590 0.001926 -0.239134
Atomic Center 5 is at -0.256703 1.028417 -0.124126
Atomic Center 6 is at -2.575279 1.330154 0.316366
Atomic Center 7 is at -2.194170 -1.244845 0.697960
Atomic Center 8 is at -1.724185 -1.597963 -0.945769
Atomic Center 9 is at 1.969016 0.371330 0.469925
Atomic Center 10 is at -3.577661 0.999721 0.061577
Atomic Center 11 is at -2.485539 2.381190 0.067236
Atomic Center 12 is at -2.435440 1.220357 1.386700
Atomic Center 13 is at -1.701031 0.639611 -1.507396
Atomic Center 14 is at 0.520679 -2.443408 -0.014889
Atomic Center 15 is at 1.732457 0.706208 1.470856
Atomic Center 16 is at 2.662890 1.421220 -0.141471
Atomic Center 17 is at 2.589997 -0.518761 0.546624
Atomic Center 18 is at 0.896505 -0.196875 -1.295752
Atomic Center 19 is at 2.969085 1.147389 -0.994701
Atomic Center 20 is at 0.041789 -1.176469 1.431040
Atomic Center 21 is at 0.401821 -2.584409 -0.944663
ESP Fit Center 22 is at -1.433323 2.458856 -1.241927
ESP Fit Center 23 is at -3.376947 -0.097938 -1.241927
ESP Fit Center 24 is at -3.200789 -0.478696 -1.241927
ESP Fit Center 25 is at -0.919190 2.154173 -1.604989
ESP Fit Center 26 is at -1.490036 -0.178095 1.857819
ESP Fit Center 27 is at -1.803917 -2.896319 0.721308
ESP Fit Center 28 is at -1.384998 -2.919032 0.721308
ESP Fit Center 29 is at -2.006292 -2.975629 0.327362
ESP Fit Center 30 is at -1.594355 -3.038736 0.327362
ESP Fit Center 31 is at -2.656733 -2.727816 -0.082328
ESP Fit Center 32 is at -2.293671 -2.921877 -0.082328
ESP Fit Center 33 is at -1.899726 -3.041379 -0.082328
ESP Fit Center 34 is at -1.490036 -3.081730 -0.082328
ESP Fit Center 35 is at -3.539118 -0.773359 -0.492017
ESP Fit Center 36 is at -3.539118 -1.190101 -0.492017
ESP Fit Center 37 is at -3.455228 -1.598313 -0.492017
ESP Fit Center 38 is at -3.418810 -0.771963 -0.885963
ESP Fit Center 39 is at -3.418810 -1.191497 -0.885963
ESP Fit Center 40 is at -3.185384 -0.563864 -1.249025
ESP Fit Center 41 is at -1.026913 -2.651066 1.518522
ESP Fit Center 42 is at -0.654194 -2.846684 1.518522
ESP Fit Center 43 is at 1.660325 -1.631931 1.518522
ESP Fit Center 44 is at -1.123809 -2.819904 1.155460
ESP Fit Center 45 is at 0.892917 1.471736 -1.724058
ESP Fit Center 46 is at -0.256703 1.028417 1.835874
ESP Fit Center 47 is at -0.052949 1.381328 1.793044
ESP Fit Center 48 is at -0.460456 1.381328 1.793044
ESP Fit Center 49 is at -0.664210 1.028417 1.793044
ESP Fit Center 50 is at -0.460456 0.675506 1.793044
ESP Fit Center 51 is at -0.052949 0.675506 1.793044
ESP Fit Center 52 is at 0.141899 1.718816 1.666423
ESP Fit Center 53 is at -0.256703 1.825621 1.666423
ESP Fit Center 54 is at -0.655305 1.718816 1.666423
ESP Fit Center 55 is at -0.655305 0.338018 1.666423
ESP Fit Center 56 is at 0.256814 2.059698 1.461548
ESP Fit Center 57 is at -0.150404 2.175562 1.461548
ESP Fit Center 58 is at -0.571979 2.136497 1.461548
ESP Fit Center 59 is at 0.697144 2.129215 1.187370
ESP Fit Center 60 is at 0.348376 2.353354 1.187370
ESP Fit Center 61 is at -0.049412 2.470155 1.187370
ESP Fit Center 62 is at -0.463993 2.470155 1.187370
ESP Fit Center 63 is at -0.861781 2.353354 1.187370
ESP Fit Center 64 is at 0.980656 2.190374 0.855874
ESP Fit Center 65 is at 0.652815 2.461588 0.855874
ESP Fit Center 66 is at 0.267826 2.642750 0.855874
ESP Fit Center 67 is at -0.150122 2.722477 0.855874
ESP Fit Center 68 is at -0.574766 2.695761 0.855874
ESP Fit Center 69 is at 0.905526 2.485806 0.481548
ESP Fit Center 70 is at 0.552087 2.707887 0.481548
ESP Fit Center 71 is at 0.158092 2.845752 0.481548
ESP Fit Center 72 is at -0.256703 2.892488 0.481548
ESP Fit Center 73 is at -0.671498 2.845752 0.481548
ESP Fit Center 74 is at 1.005223 2.514071 0.080750
ESP Fit Center 75 is at 0.656348 2.750614 0.080750
ESP Fit Center 76 is at 0.264780 2.906629 0.080750
ESP Fit Center 77 is at -0.151172 2.974821 0.080750
ESP Fit Center 78 is at -0.572058 2.952001 0.080750
ESP Fit Center 79 is at 1.005223 2.514071 -0.329002
ESP Fit Center 80 is at 0.656348 2.750614 -0.329002
ESP Fit Center 81 is at 0.264780 2.906629 -0.329002
ESP Fit Center 82 is at -0.151172 2.974821 -0.329002
ESP Fit Center 83 is at -0.572058 2.952001 -0.329002
ESP Fit Center 84 is at 0.905526 2.485806 -0.729799
ESP Fit Center 85 is at 0.552087 2.707887 -0.729799
ESP Fit Center 86 is at 0.158092 2.845752 -0.729799
ESP Fit Center 87 is at -0.256703 2.892488 -0.729799
ESP Fit Center 88 is at -0.671498 2.845752 -0.729799
ESP Fit Center 89 is at 0.980656 2.190374 -1.104126
ESP Fit Center 90 is at 0.652815 2.461588 -1.104126
ESP Fit Center 91 is at 0.267826 2.642750 -1.104126
ESP Fit Center 92 is at -0.150122 2.722477 -1.104126
ESP Fit Center 93 is at -0.574766 2.695761 -1.104126
ESP Fit Center 94 is at -0.979425 2.564279 -1.104126
ESP Fit Center 95 is at 0.968637 1.815895 -1.435622
ESP Fit Center 96 is at 0.697144 2.129215 -1.435622
ESP Fit Center 97 is at 0.348376 2.353354 -1.435622
ESP Fit Center 98 is at -0.049412 2.470155 -1.435622
ESP Fit Center 99 is at -0.463993 2.470155 -1.435622
ESP Fit Center 100 is at -0.861781 2.353354 -1.435622
ESP Fit Center 101 is at 0.594679 1.804554 -1.709799
ESP Fit Center 102 is at 0.256814 2.059698 -1.709799
ESP Fit Center 103 is at -0.150404 2.175562 -1.709799
ESP Fit Center 104 is at -0.571979 2.136497 -1.709799
ESP Fit Center 105 is at 0.433696 1.427019 -1.914675
ESP Fit Center 106 is at 0.141899 1.718816 -1.914675
ESP Fit Center 107 is at -0.256703 1.825621 -1.914675
ESP Fit Center 108 is at -0.052949 1.381328 -2.041295
ESP Fit Center 109 is at -3.192139 2.680888 1.801290
ESP Fit Center 110 is at -3.547698 2.452385 1.801290
ESP Fit Center 111 is at -3.824477 2.132964 1.801290
ESP Fit Center 112 is at -4.000053 1.748505 1.801290
ESP Fit Center 113 is at -4.060203 1.330154 1.801290
ESP Fit Center 114 is at -1.029197 2.141600 1.483063
ESP Fit Center 115 is at -1.268315 2.488023 1.483063
ESP Fit Center 116 is at -1.583389 2.767154 1.483063
ESP Fit Center 117 is at -3.194450 2.962773 1.483063
ESP Fit Center 118 is at -3.567169 2.767154 1.483063
ESP Fit Center 119 is at -3.882243 2.488023 1.483063
ESP Fit Center 120 is at -4.121362 2.141600 1.483063
ESP Fit Center 121 is at -4.270627 1.748019 1.483063
ESP Fit Center 122 is at -3.567169 -0.106847 1.483063
ESP Fit Center 123 is at -1.030742 2.504281 1.120001
ESP Fit Center 124 is at -3.983817 2.664392 1.120001
ESP Fit Center 125 is at -4.237708 2.330404 1.120001
ESP Fit Center 126 is at -4.138055 2.671752 0.726056
ESP Fit Center 127 is at -4.376126 2.329705 0.726056
ESP Fit Center 128 is at -4.321365 2.496851 0.316366
ESP Fit Center 129 is at -4.138055 2.671752 -0.093324
ESP Fit Center 130 is at -3.824477 2.132964 -1.168558
ESP Fit Center 131 is at -3.278371 2.261198 -1.429720
ESP Fit Center 132 is at -3.567225 1.944341 -1.429720
ESP Fit Center 133 is at -2.575279 2.133789 -1.623781
ESP Fit Center 134 is at -2.977097 2.026122 -1.623781
ESP Fit Center 135 is at -3.271248 1.731971 -1.623781
ESP Fit Center 136 is at -3.378914 1.330154 -1.623781
ESP Fit Center 137 is at -2.194170 -1.244845 2.377960
ESP Fit Center 138 is at -1.759354 -1.244845 2.320716
ESP Fit Center 139 is at -1.976762 -0.868283 2.320716
ESP Fit Center 140 is at -2.411578 -0.868283 2.320716
ESP Fit Center 141 is at -2.628986 -1.244845 2.320716
ESP Fit Center 142 is at -2.411578 -1.621407 2.320716
ESP Fit Center 143 is at -1.976762 -1.621407 2.320716
ESP Fit Center 144 is at -1.466709 -0.824845 2.152883
ESP Fit Center 145 is at -1.774170 -0.517384 2.152883
ESP Fit Center 146 is at -2.194170 -0.404845 2.152883
ESP Fit Center 147 is at -2.614170 -0.517384 2.152883
ESP Fit Center 148 is at -2.921632 -0.824845 2.152883
ESP Fit Center 149 is at -3.034170 -1.244845 2.152883
ESP Fit Center 150 is at -2.921632 -1.664845 2.152883
ESP Fit Center 151 is at -2.614170 -1.972306 2.152883
ESP Fit Center 152 is at -2.194170 -2.084845 2.152883
ESP Fit Center 153 is at -1.774170 -1.972306 2.152883
ESP Fit Center 154 is at -1.466709 -1.664845 2.152883
ESP Fit Center 155 is at -3.204177 -0.619475 1.885900
ESP Fit Center 156 is at -3.361883 -1.026562 1.885900
ESP Fit Center 157 is at -3.361883 -1.463128 1.885900
ESP Fit Center 158 is at -3.204177 -1.870214 1.885900
ESP Fit Center 159 is at -2.910064 -2.192841 1.885900
ESP Fit Center 160 is at -2.519266 -2.387435 1.885900
ESP Fit Center 161 is at -2.084561 -2.427717 1.885900
ESP Fit Center 162 is at -1.664660 -2.308245 1.885900
ESP Fit Center 163 is at -3.260704 -0.255246 1.537960
ESP Fit Center 164 is at -3.505011 -0.613578 1.537960
ESP Fit Center 165 is at -3.632843 -1.028000 1.537960
ESP Fit Center 166 is at -3.632843 -1.461690 1.537960
ESP Fit Center 167 is at -3.505011 -1.876112 1.537960
ESP Fit Center 168 is at -3.260704 -2.234444 1.537960
ESP Fit Center 169 is at -2.921632 -2.504845 1.537960
ESP Fit Center 170 is at -2.517921 -2.663290 1.537960
ESP Fit Center 171 is at -2.085444 -2.695699 1.537960
ESP Fit Center 172 is at -1.662628 -2.599194 1.537960
ESP Fit Center 173 is at -3.599518 -0.433467 1.132776
ESP Fit Center 174 is at -3.761632 -0.824845 1.132776
ESP Fit Center 175 is at -3.816926 -1.244845 1.132776
ESP Fit Center 176 is at -3.761632 -1.664845 1.132776
ESP Fit Center 177 is at -3.599518 -2.056223 1.132776
ESP Fit Center 178 is at -3.341632 -2.392306 1.132776
ESP Fit Center 179 is at -3.005548 -2.650192 1.132776
ESP Fit Center 180 is at -2.614170 -2.812306 1.132776
ESP Fit Center 181 is at -2.194170 -2.867600 1.132776
ESP Fit Center 182 is at -1.774170 -2.812306 1.132776
ESP Fit Center 183 is at -3.756195 -0.626396 0.697960
ESP Fit Center 184 is at -3.860923 -1.034285 0.697960
ESP Fit Center 185 is at -3.860923 -1.455405 0.697960
ESP Fit Center 186 is at -3.756195 -1.863294 0.697960
ESP Fit Center 187 is at -3.553319 -2.232324 0.697960
ESP Fit Center 188 is at -3.265043 -2.539307 0.697960
ESP Fit Center 189 is at -2.909480 -2.764954 0.697960
ESP Fit Center 190 is at -2.508971 -2.895087 0.697960
ESP Fit Center 191 is at -2.088682 -2.921530 0.697960
ESP Fit Center 192 is at -3.761632 -0.824845 0.263144
ESP Fit Center 193 is at -3.816926 -1.244845 0.263144
ESP Fit Center 194 is at -3.761632 -1.664845 0.263144
ESP Fit Center 195 is at -3.599518 -2.056223 0.263144
ESP Fit Center 196 is at -3.341632 -2.392306 0.263144
ESP Fit Center 197 is at -3.005548 -2.650192 0.263144
ESP Fit Center 198 is at -2.614170 -2.812306 0.263144
ESP Fit Center 199 is at -3.632843 -1.028000 -0.142040
ESP Fit Center 200 is at -3.632843 -1.461690 -0.142040
ESP Fit Center 201 is at -3.505011 -1.876112 -0.142040
ESP Fit Center 202 is at -3.260704 -2.234444 -0.142040
ESP Fit Center 203 is at -2.451646 -2.857963 -0.105769
ESP Fit Center 204 is at -2.047935 -3.016408 -0.105769
ESP Fit Center 205 is at -3.291646 -2.017963 -0.510953
ESP Fit Center 206 is at -3.129532 -2.409341 -0.510953
ESP Fit Center 207 is at -2.871646 -2.745425 -0.510953
ESP Fit Center 208 is at -2.535562 -3.003311 -0.510953
ESP Fit Center 209 is at -2.144185 -3.165425 -0.510953
ESP Fit Center 210 is at -1.724185 -3.220719 -0.510953
ESP Fit Center 211 is at -1.304185 -3.165425 -0.510953
ESP Fit Center 212 is at -3.390937 -1.387403 -0.945769
ESP Fit Center 213 is at -3.390937 -1.808523 -0.945769
ESP Fit Center 214 is at -3.286209 -2.216412 -0.945769
ESP Fit Center 215 is at -3.083333 -2.585442 -0.945769
ESP Fit Center 216 is at -2.795057 -2.892425 -0.945769
ESP Fit Center 217 is at -2.439494 -3.118073 -0.945769
ESP Fit Center 218 is at -2.038985 -3.248206 -0.945769
ESP Fit Center 219 is at -1.618696 -3.274648 -0.945769
ESP Fit Center 220 is at -1.205036 -3.195738 -0.945769
ESP Fit Center 221 is at -3.129532 -0.786586 -1.380584
ESP Fit Center 222 is at -3.291646 -1.177963 -1.380584
ESP Fit Center 223 is at -3.346940 -1.597963 -1.380584
ESP Fit Center 224 is at -3.291646 -2.017963 -1.380584
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ESP Fit Center 1996 is at 0.469638 1.517773 2.667957
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ESP Fit Center 2007 is at 3.264173 1.510114 2.303913
ESP Fit Center 2008 is at 3.027276 1.853318 2.303913
ESP Fit Center 2009 is at 2.715130 2.129855 2.303913
ESP Fit Center 2010 is at 2.345874 2.323656 2.303913
ESP Fit Center 2011 is at 1.940969 2.423456 2.303913
ESP Fit Center 2012 is at 1.523946 2.423456 2.303913
ESP Fit Center 2013 is at 1.119040 2.323656 2.303913
ESP Fit Center 2014 is at 0.749785 2.129855 2.303913
ESP Fit Center 2015 is at 0.437638 1.853318 2.303913
ESP Fit Center 2016 is at 0.200742 1.510114 2.303913
ESP Fit Center 2017 is at 0.052864 1.120191 2.303913
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ESP Fit Center 2020 is at 2.148986 2.531138 1.898097
ESP Fit Center 2021 is at 1.732457 2.578070 1.898097
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ESP Fit Center 2230 is at 3.188547 -1.555480 -0.954492
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ESP Fit Center 2232 is at 3.714904 -0.928193 -0.954492
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ESP Fit Center 2239 is at 2.582994 -1.009045 -1.722992
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ESP Fit Center 2242 is at 0.687994 1.520373 -2.128809
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ESP Fit Center 2257 is at 1.879527 -1.331343 -2.492852
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ESP Fit Center 2259 is at 2.336816 -0.619788 -2.492852
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ESP Fit Center 5609 is at -0.873553 -3.042521 2.631040
ESP Fit Center 5610 is at -0.479183 -3.188579 2.631040
ESP Fit Center 5611 is at -0.063483 -3.252262 2.631040
ESP Fit Center 5612 is at 1.473780 -2.682922 2.631040
ESP Fit Center 5613 is at 1.747714 -2.363828 2.631040
ESP Fit Center 5614 is at 1.951807 -1.996122 2.631040
ESP Fit Center 5615 is at -1.510322 -3.973662 -1.361419
ESP Fit Center 5616 is at -1.231533 -4.292762 -1.361419
ESP Fit Center 5617 is at -0.900246 -4.556955 -1.361419
ESP Fit Center 5618 is at -0.527109 -4.757748 -1.361419
ESP Fit Center 5619 is at -0.124116 -4.888689 -1.361419
ESP Fit Center 5620 is at 0.295781 -4.945568 -1.361419
ESP Fit Center 5621 is at 0.719086 -4.926557 -1.361419
ESP Fit Center 5622 is at 1.132194 -4.832268 -1.361419
ESP Fit Center 5623 is at -1.370935 -3.978519 -1.765512
ESP Fit Center 5624 is at -1.075062 -4.288822 -1.765512
ESP Fit Center 5625 is at -0.725811 -4.537523 -1.765512
ESP Fit Center 5626 is at -0.335803 -4.715634 -1.765512
ESP Fit Center 5627 is at 0.080863 -4.816716 -1.765512
ESP Fit Center 5628 is at 0.509130 -4.837117 -1.765512
ESP Fit Center 5629 is at 0.933519 -4.776099 -1.765512
ESP Fit Center 5630 is at 1.338690 -4.635868 -1.765512
ESP Fit Center 5631 is at 1.710001 -4.421491 -1.765512
ESP Fit Center 5632 is at 2.034031 -4.140718 -1.765512
ESP Fit Center 5633 is at 2.299068 -3.803696 -1.765512
ESP Fit Center 5634 is at 2.495534 -3.422605 -1.765512
ESP Fit Center 5635 is at 2.480282 -2.584409 -2.144663
ESP Fit Center 5636 is at 2.437735 -2.166018 -2.144663
ESP Fit Center 5637 is at -1.175229 -3.938261 -2.144663
ESP Fit Center 5638 is at -0.870418 -4.228005 -2.144663
ESP Fit Center 5639 is at -0.513521 -4.450461 -2.144663
ESP Fit Center 5640 is at -0.119151 -4.596519 -2.144663
ESP Fit Center 5641 is at 0.296548 -4.660202 -2.144663
ESP Fit Center 5642 is at 0.716557 -4.638902 -2.144663
ESP Fit Center 5643 is at 1.123681 -4.533490 -2.144663
ESP Fit Center 5644 is at 1.501252 -4.348283 -2.144663
ESP Fit Center 5645 is at 1.833811 -4.090862 -2.144663
ESP Fit Center 5646 is at 2.107745 -3.771768 -2.144663
ESP Fit Center 5647 is at 2.311839 -3.404062 -2.144663
ESP Fit Center 5648 is at 2.437735 -3.002800 -2.144663
ESP Fit Center 5649 is at 2.240327 -2.584409 -2.487354
ESP Fit Center 5650 is at 2.190770 -2.160420 -2.487354
ESP Fit Center 5651 is at -1.134229 -3.594685 -2.487354
ESP Fit Center 5652 is at -0.859839 -3.921690 -2.487354
ESP Fit Center 5653 is at -0.517433 -4.176602 -2.487354
ESP Fit Center 5654 is at -0.125469 -4.345679 -2.487354
ESP Fit Center 5655 is at 0.294921 -4.419805 -2.487354
ESP Fit Center 5656 is at 0.721074 -4.394984 -2.487354
ESP Fit Center 5657 is at 1.130016 -4.272555 -2.487354
ESP Fit Center 5658 is at 1.499701 -4.059118 -2.487354
ESP Fit Center 5659 is at 1.810198 -3.766178 -2.487354
ESP Fit Center 5660 is at 2.044770 -3.409529 -2.487354
ESP Fit Center 5661 is at 2.190770 -3.008398 -2.487354
ESP Fit Center 5662 is at 1.944511 -2.584409 -2.783170
ESP Fit Center 5663 is at 1.887304 -2.168196 -2.783170
ESP Fit Center 5664 is at -1.013152 -3.199018 -2.783170
ESP Fit Center 5665 is at -0.794862 -3.557982 -2.783170
ESP Fit Center 5666 is at -0.487819 -3.844740 -2.783170
ESP Fit Center 5667 is at -0.114795 -4.038026 -2.783170
ESP Fit Center 5668 is at 0.296544 -4.123503 -2.783170
ESP Fit Center 5669 is at 0.715690 -4.094832 -2.783170
ESP Fit Center 5670 is at 1.111558 -3.954141 -2.783170
ESP Fit Center 5671 is at 1.454789 -3.711862 -2.783170
ESP Fit Center 5672 is at 1.719925 -3.385966 -2.783170
ESP Fit Center 5673 is at 1.887304 -3.000622 -2.783170
ESP Fit Center 5674 is at 1.601821 -2.584409 -3.023124
ESP Fit Center 5675 is at 1.529452 -2.173985 -3.023124
ESP Fit Center 5676 is at 1.321074 -1.813064 -3.023124
ESP Fit Center 5677 is at -0.198179 -1.545178 -3.023124
ESP Fit Center 5678 is at -0.517433 -1.813064 -3.023124
ESP Fit Center 5679 is at -0.798179 -2.584409 -3.023124
ESP Fit Center 5680 is at -0.725811 -2.994833 -3.023124
ESP Fit Center 5681 is at -0.517433 -3.355754 -3.023124
ESP Fit Center 5682 is at -0.198179 -3.623639 -3.023124
ESP Fit Center 5683 is at 0.193443 -3.766178 -3.023124
ESP Fit Center 5684 is at 0.610198 -3.766178 -3.023124
ESP Fit Center 5685 is at 1.001821 -3.623639 -3.023124
ESP Fit Center 5686 is at 1.321074 -3.355754 -3.023124
ESP Fit Center 5687 is at 1.529452 -2.994833 -3.023124
ESP Fit Center 5688 is at 1.222669 -2.584409 -3.199926
ESP Fit Center 5689 is at 1.112696 -2.173985 -3.199926
ESP Fit Center 5690 is at 0.812245 -1.873533 -3.199926
ESP Fit Center 5691 is at 0.401821 -1.763560 -3.199926
ESP Fit Center 5692 is at -0.008604 -1.873533 -3.199926
ESP Fit Center 5693 is at -0.309055 -2.173985 -3.199926
ESP Fit Center 5694 is at -0.419028 -2.584409 -3.199926
ESP Fit Center 5695 is at -0.309055 -2.994833 -3.199926
ESP Fit Center 5696 is at -0.008604 -3.295284 -3.199926
ESP Fit Center 5697 is at 0.401821 -3.405257 -3.199926
ESP Fit Center 5698 is at 0.812245 -3.295284 -3.199926
ESP Fit Center 5699 is at 1.112696 -2.994833 -3.199926
ESP Fit Center 5700 is at 0.818576 -2.584409 -3.308202
ESP Fit Center 5701 is at 0.610198 -2.223488 -3.308202
ESP Fit Center 5702 is at 0.193443 -2.223488 -3.308202
ESP Fit Center 5703 is at -0.014935 -2.584409 -3.308202
ESP Fit Center 5704 is at 0.193443 -2.945330 -3.308202
ESP Fit Center 5705 is at 0.610198 -2.945330 -3.308202
ESP Fit Center 5706 is at 0.401821 -2.584409 -3.344663
Entering OneElI...
OneElI was handed 2147382771 working-precision words.
Calculate electrostatic properties
NBasis = 159 MinDer = 0 MaxDer = 0
NGrid = 5706 NMatD = 1
Requested accuracy = 0.1000D-05
PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 12.37
Shift= 6.760800 4.883825 2.848566
Box 1 Number 0 centers from 1 to 60:
ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.08D+01
NSMCal= 1830 NSMKep= 1285
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 12 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 11 NThAct= 12.
PrsmSu: NPrtUS= 12 ThrOK=T IAlg=1 NPAlg=1 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 11.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512.
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
PRISM was handed 178823364 working-precision words and 1285 shell-pairs
IPart= 11 NShTot= 519246 NBatch= 465 AvBLen= 1116.7
PrsmSu-ThDecC: IPartSL= 11 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 12.
IPart= 10 NShTot= 530658 NBatch= 478 AvBLen= 1110.2
PrsmSu-ThDecC: IPartSL= 10 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 11.
IPart= 9 NShTot= 542070 NBatch= 492 AvBLen= 1101.8
PrsmSu-ThDecC: IPartSL= 9 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 10.
IPart= 8 NShTot= 564894 NBatch= 540 AvBLen= 1046.1
PrsmSu-ThDecC: IPartSL= 8 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 9.
IPart= 7 NShTot= 576306 NBatch= 549 AvBLen= 1049.7
PrsmSu-ThDecC: IPartSL= 7 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 8.
IPart= 6 NShTot= 599130 NBatch= 576 AvBLen= 1040.2
PrsmSu-ThDecC: IPartSL= 6 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 7.
IPart= 5 NShTot= 610542 NBatch= 586 AvBLen= 1041.9
PrsmSu-ThDecC: IPartSL= 5 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 6.
IPart= 4 NShTot= 633366 NBatch= 623 AvBLen= 1016.6
PrsmSu-ThDecC: IPartSL= 4 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 5.
IPart= 2 NShTot= 679014 NBatch= 673 AvBLen= 1008.9
PrsmSu-ThDecC: IPartSL= 2 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 4.
IPart= 0 NShTot= 718956 NBatch= 714 AvBLen= 1006.9
PrsmSu-ThDecC: IPartSL= 0 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 3.
IPart= 1 NShTot= 701838 NBatch= 699 AvBLen= 1004.1
PrsmSu-ThDecC: IPartSL= 1 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 2.
IPart= 3 NShTot= 656190 NBatch= 653 AvBLen= 1004.9
PrsmSu-ThDecC: IPartSL= 3 0 NPrtUSL= 12 1 IThBeg= 0 IThEnd= 11 CPU= -1 GPU= -1 NThAct= 1.
PrSmSu: NxtVal= 6145.
5685 points will be used for fitting atomic charges
Fitting point charges to electrostatic potential
Charges from ESP fit, RMS= 0.00148 RRMS= 0.07933:
ESP charges:
1
1 C 0.477362
2 C -0.354342
3 C 0.473233
4 C 0.006299
5 O -0.467611
6 C -0.462210
7 H 0.097000
8 H 0.068915
9 C 0.342843
10 H 0.105049
11 H 0.129493
12 H 0.123058
13 H -0.014165
14 O -0.732274
15 H 0.046207
16 O -0.690437
17 H -0.044582
18 H 0.031546
19 H 0.424917
20 H 0.014733
21 H 0.424967
Sum of ESP charges = 0.00000
ESP charges with hydrogens summed into heavy atoms:
1
1 C 0.463197
2 C -0.188428
3 C 0.487966
4 C 0.037845
5 O -0.467611
6 C -0.104610
9 C 0.344468
14 O -0.307307
16 O -0.265520
Charge= 0.00000 Dipole= -1.5954 -1.8878 -2.0374 Tot= 3.2032
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -14.670190
2 Atom -14.728730
3 Atom -14.669001
4 Atom -14.679989
5 Atom -22.315984
6 Atom -14.740923
7 Atom -1.112787
8 Atom -1.108113
9 Atom -14.683311
10 Atom -1.117380
11 Atom -1.123958
12 Atom -1.122709
13 Atom -1.130070
14 Atom -22.301272
15 Atom -1.124717
16 Atom -22.317737
17 Atom -1.124406
18 Atom -1.116673
19 Atom -1.000989
20 Atom -1.116987
21 Atom -0.984625
22 Fit -0.008321
23 Fit 0.021589
24 Fit 0.021983
25 Fit -0.018826
26 Fit 0.018088
27 Fit 0.000989
28 Fit -0.006410
29 Fit 0.002893
30 Fit -0.002892
31 Fit 0.008655
32 Fit 0.007111
33 Fit 0.004567
34 Fit -0.000561
35 Fit 0.017526
36 Fit 0.014697
37 Fit 0.012981
38 Fit 0.018512
39 Fit 0.015854
40 Fit 0.021582
41 Fit -0.002764
42 Fit -0.013717
43 Fit 0.000379
44 Fit -0.007933
45 Fit -0.016042
46 Fit -0.018152
47 Fit -0.026698
48 Fit -0.026299
49 Fit -0.016145
50 Fit -0.007565
51 Fit -0.005954
52 Fit -0.034055
53 Fit -0.036417
54 Fit -0.031125
55 Fit 0.005857
56 Fit -0.041846
57 Fit -0.043154
58 Fit -0.038856
59 Fit -0.043433
60 Fit -0.048749
61 Fit -0.048518
62 Fit -0.044264
63 Fit -0.036625
64 Fit -0.048432
65 Fit -0.054078
66 Fit -0.054209
67 Fit -0.050862
68 Fit -0.044397
69 Fit -0.061187
70 Fit -0.059694
71 Fit -0.056380
72 Fit -0.050877
73 Fit -0.042668
74 Fit -0.068750
75 Fit -0.063614
76 Fit -0.058920
77 Fit -0.052927
78 Fit -0.044470
79 Fit -0.070232
80 Fit -0.063800
81 Fit -0.058552
82 Fit -0.052153
83 Fit -0.043264
84 Fit -0.063611
85 Fit -0.059483
86 Fit -0.054809
87 Fit -0.048131
88 Fit -0.038589
89 Fit -0.053090
90 Fit -0.053899
91 Fit -0.051685
92 Fit -0.046461
93 Fit -0.037861
94 Fit -0.025775
95 Fit -0.034295
96 Fit -0.042843
97 Fit -0.045014
98 Fit -0.042415
99 Fit -0.035564
100 Fit -0.024839
101 Fit -0.030236
102 Fit -0.035593
103 Fit -0.033970
104 Fit -0.026375
105 Fit -0.017214
106 Fit -0.025019
107 Fit -0.023919
108 Fit -0.014111
109 Fit -0.001656
110 Fit -0.000282
111 Fit 0.000888
112 Fit 0.001914
113 Fit 0.002931
114 Fit -0.026513
115 Fit -0.020221
116 Fit -0.014382
117 Fit -0.001895
118 Fit -0.000994
119 Fit -0.000033
120 Fit 0.001038
121 Fit 0.002283
122 Fit 0.009474
123 Fit -0.030553
124 Fit 0.000187
125 Fit 0.001207
126 Fit 0.000833
127 Fit 0.002184
128 Fit 0.001988
129 Fit 0.001779
130 Fit 0.004319
131 Fit 0.004818
132 Fit 0.005881
133 Fit 0.007015
134 Fit 0.007032
135 Fit 0.008419
136 Fit 0.011698
137 Fit 0.013989
138 Fit 0.014364
139 Fit 0.014663
140 Fit 0.014429
141 Fit 0.014243
142 Fit 0.013432
143 Fit 0.012989
144 Fit 0.017110
145 Fit 0.015748
146 Fit 0.015298
147 Fit 0.014617
148 Fit 0.014411
149 Fit 0.014521
150 Fit 0.014042
151 Fit 0.012827
152 Fit 0.011410
153 Fit 0.011133
154 Fit 0.013578
155 Fit 0.013906
156 Fit 0.014475
157 Fit 0.014583
158 Fit 0.013970
159 Fit 0.012660
160 Fit 0.010815
161 Fit 0.008907
162 Fit 0.008112
163 Fit 0.012799
164 Fit 0.013471
165 Fit 0.014339
166 Fit 0.014517
167 Fit 0.014028
168 Fit 0.012919
169 Fit 0.011215
170 Fit 0.008977
171 Fit 0.006452
172 Fit 0.004499
173 Fit 0.013240
174 Fit 0.014009
175 Fit 0.014303
176 Fit 0.014037
177 Fit 0.013280
178 Fit 0.012035
179 Fit 0.010275
180 Fit 0.007971
181 Fit 0.005138
182 Fit 0.002080
183 Fit 0.014694
184 Fit 0.014258
185 Fit 0.013811
186 Fit 0.013098
187 Fit 0.012056
188 Fit 0.010630
189 Fit 0.008763
190 Fit 0.006400
191 Fit 0.003494
192 Fit 0.015280
193 Fit 0.013892
194 Fit 0.012852
195 Fit 0.011774
196 Fit 0.010521
197 Fit 0.009032
198 Fit 0.007311
199 Fit 0.015202
200 Fit 0.013178
201 Fit 0.011792
202 Fit 0.010703
203 Fit 0.007910
204 Fit 0.005842
205 Fit 0.011983
206 Fit 0.011210
207 Fit 0.010745
208 Fit 0.010259
209 Fit 0.009498
210 Fit 0.008205
211 Fit 0.006212
212 Fit 0.015267
213 Fit 0.013866
214 Fit 0.013401
215 Fit 0.013380
216 Fit 0.013546
217 Fit 0.013817
218 Fit 0.014322
219 Fit 0.015624
220 Fit 0.019632
221 Fit 0.020375
222 Fit 0.017423
223 Fit 0.016091
224 Fit 0.015720
225 Fit 0.015908
226 Fit 0.016434
227 Fit 0.017277
228 Fit 0.018700
229 Fit 0.021506
230 Fit 0.027797
231 Fit 0.019534
232 Fit 0.018234
233 Fit 0.017913
234 Fit 0.018259
235 Fit 0.019100
236 Fit 0.020489
237 Fit 0.022860
238 Fit 0.027333
239 Fit 0.036204
240 Fit 0.046819
241 Fit 0.039019
242 Fit 0.032879
243 Fit 0.020858
244 Fit 0.019995
245 Fit 0.020060
246 Fit 0.020862
247 Fit 0.022395
248 Fit 0.025014
249 Fit 0.029610
250 Fit 0.037300
251 Fit 0.046957
252 Fit 0.036951
253 Fit 0.032046
254 Fit 0.027827
255 Fit 0.023475
256 Fit 0.022118
257 Fit 0.021966
258 Fit 0.022924
259 Fit 0.025060
260 Fit 0.028785
261 Fit 0.034137
262 Fit 0.038272
263 Fit 0.030898
264 Fit 0.027312
265 Fit 0.024657
266 Fit 0.024221
267 Fit 0.026324
268 Fit 0.030159
269 Fit 0.027000
270 Fit 0.006989
271 Fit 0.001659
272 Fit -0.000994
273 Fit -0.007330
274 Fit -0.012029
275 Fit 0.009580
276 Fit -0.002997
277 Fit -0.010465
278 Fit -0.018190
279 Fit -0.026326
280 Fit -0.013620
281 Fit -0.025383
282 Fit -0.016290
283 Fit -0.046843
284 Fit 0.003227
285 Fit 0.004585
286 Fit 0.005651
287 Fit 0.006446
288 Fit 0.003911
289 Fit 0.005618
290 Fit 0.006992
291 Fit 0.007897
292 Fit 0.008525
293 Fit 0.009465
294 Fit 0.003680
295 Fit 0.005642
296 Fit 0.007436
297 Fit 0.008835
298 Fit 0.009792
299 Fit 0.010421
300 Fit 0.011042
301 Fit 0.012400
302 Fit 0.002243
303 Fit 0.004075
304 Fit 0.006194
305 Fit 0.008144
306 Fit 0.009743
307 Fit 0.010932
308 Fit 0.011740
309 Fit 0.012289
310 Fit 0.012832
311 Fit 0.013923
312 Fit 0.002128
313 Fit 0.003888
314 Fit 0.006146
315 Fit 0.008293
316 Fit 0.010123
317 Fit 0.011559
318 Fit 0.012598
319 Fit 0.013305
320 Fit 0.013816
321 Fit 0.014370
322 Fit 0.015473
323 Fit 0.003154
324 Fit 0.005387
325 Fit 0.007751
326 Fit 0.009867
327 Fit 0.011599
328 Fit 0.012916
329 Fit 0.013859
330 Fit 0.014539
331 Fit 0.015157
332 Fit 0.016078
333 Fit 0.018437
334 Fit 0.004028
335 Fit 0.006420
336 Fit 0.008865
337 Fit 0.010993
338 Fit 0.012683
339 Fit 0.013944
340 Fit 0.014903
341 Fit 0.015827
342 Fit 0.017266
343 Fit 0.020832
344 Fit 0.004269
345 Fit 0.006090
346 Fit 0.008560
347 Fit 0.010881
348 Fit 0.012777
349 Fit 0.014252
350 Fit 0.015559
351 Fit 0.017303
352 Fit 0.020954
353 Fit 0.007261
354 Fit 0.009457
355 Fit 0.011796
356 Fit 0.013787
357 Fit 0.015692
358 Fit 0.018534
359 Fit 0.009884
360 Fit 0.012018
361 Fit 0.014757
362 Fit 0.013366
363 Fit -0.008187
364 Fit -0.004931
365 Fit -0.002981
366 Fit -0.018545
367 Fit -0.012830
368 Fit -0.007742
369 Fit -0.004136
370 Fit -0.002038
371 Fit -0.001114
372 Fit -0.000704
373 Fit -0.026782
374 Fit -0.018053
375 Fit -0.010996
376 Fit -0.005845
377 Fit -0.002409
378 Fit -0.000419
379 Fit 0.000428
380 Fit 0.000506
381 Fit 0.000375
382 Fit -0.035074
383 Fit -0.022974
384 Fit -0.013997
385 Fit -0.007582
386 Fit -0.003147
387 Fit -0.000283
388 Fit 0.001316
389 Fit 0.001913
390 Fit 0.001782
391 Fit 0.001290
392 Fit -0.024625
393 Fit -0.014629
394 Fit -0.007657
395 Fit -0.002859
396 Fit 0.000287
397 Fit 0.002125
398 Fit 0.002916
399 Fit 0.002895
400 Fit 0.002334
401 Fit 0.001653
402 Fit -0.021275
403 Fit -0.012052
404 Fit -0.005603
405 Fit -0.001214
406 Fit 0.001581
407 Fit 0.003101
408 Fit 0.003603
409 Fit 0.003333
410 Fit 0.002601
411 Fit 0.001973
412 Fit -0.022860
413 Fit -0.014022
414 Fit -0.006950
415 Fit -0.001923
416 Fit 0.001344
417 Fit 0.003153
418 Fit 0.003786
419 Fit 0.003546
420 Fit 0.002839
421 Fit 0.002455
422 Fit -0.011608
423 Fit -0.006497
424 Fit -0.001803
425 Fit 0.001446
426 Fit 0.003198
427 Fit 0.003705
428 Fit 0.003411
429 Fit 0.003093
430 Fit -0.003378
431 Fit -0.000486
432 Fit 0.002137
433 Fit 0.003429
434 Fit 0.003720
435 Fit 0.004267
436 Fit 0.002730
437 Fit 0.001872
438 Fit 0.003532
439 Fit 0.004990
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-----------------------------------------------------------------
Leave Link 602 at Wed Jun 19 16:31:52 2024, MaxMem= 2147483648 cpu: 2.0 elap: 0.2
Test job not archived.
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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE
OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST
READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE
THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION
AND DESPOILATION THAT FOLLOWS.
-- E. R. HARRISON IN "COSMOLOGY" (1980)
Job cpu time: 0 days 1 hours 7 minutes 35.6 seconds.
Elapsed time: 0 days 0 hours 5 minutes 41.8 seconds.
File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 16 at Wed Jun 19 16:31:53 2024.