Log. File2Chair
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73931/Gau-6943.inp -scrdir=/home/scan-user-1/run/73931/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6944.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(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 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
7-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3973229.cx1b/rwf
---------------------------------------------
# opt=modredundant hf/3-21g geom=connectivity
---------------------------------------------
1/18=120,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=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=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 1.2139 -0.60174 -1.98678
H 1.3314 -1.66918 -1.97482
H 2.1055 -0.00644 -2.00705
C -0.04601 -0.01817 -1.97635
C -1.23783 -0.73015 -1.95032
H -1.24281 -1.804 -1.93654
H -2.18694 -0.23125 -1.94324
C -1.16165 -0.69461 0.25234
H -1.27154 0.37342 0.22728
H -2.05746 -1.28322 0.28087
C 0.09404 -1.28726 0.24784
H 0.14282 -2.36141 0.27397
C 1.29089 -0.58421 0.2118
H 1.30352 0.48933 0.18472
H 2.2364 -1.08994 0.20989
H -0.10216 1.05028 -1.98921
The following ModRedundant input section has been read:
B 5 8 F
B 1 13 F
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.074 estimate D2E/DX2 !
! R2 R(1,3) 1.0723 estimate D2E/DX2 !
! R3 R(1,4) 1.3885 estimate D2E/DX2 !
! R4 R(1,11) 2.5918 estimate D2E/DX2 !
! R5 R(1,13) 2.2 Frozen !
! R6 R(1,14) 2.4318 estimate D2E/DX2 !
! R7 R(1,15) 2.4717 estimate D2E/DX2 !
! R8 R(2,11) 2.5724 estimate D2E/DX2 !
! R9 R(2,13) 2.4413 estimate D2E/DX2 !
! R10 R(3,13) 2.4333 estimate D2E/DX2 !
! R11 R(4,5) 1.3885 estimate D2E/DX2 !
! R12 R(4,8) 2.5825 estimate D2E/DX2 !
! R13 R(4,9) 2.5517 estimate D2E/DX2 !
! R14 R(4,11) 2.5646 estimate D2E/DX2 !
! R15 R(4,13) 2.626 estimate D2E/DX2 !
! R16 R(4,14) 2.5979 estimate D2E/DX2 !
! R17 R(4,16) 1.07 estimate D2E/DX2 !
! R18 R(5,6) 1.074 estimate D2E/DX2 !
! R19 R(5,7) 1.0723 estimate D2E/DX2 !
! R20 R(5,8) 2.2043 Frozen !
! R21 R(5,9) 2.4415 estimate D2E/DX2 !
! R22 R(5,10) 2.4405 estimate D2E/DX2 !
! R23 R(5,11) 2.6299 estimate D2E/DX2 !
! R24 R(6,8) 2.4553 estimate D2E/DX2 !
! R25 R(6,11) 2.6126 estimate D2E/DX2 !
! R26 R(7,8) 2.4671 estimate D2E/DX2 !
! R27 R(8,9) 1.074 estimate D2E/DX2 !
! R28 R(8,10) 1.0723 estimate D2E/DX2 !
! R29 R(8,11) 1.3885 estimate D2E/DX2 !
! R30 R(11,12) 1.0756 estimate D2E/DX2 !
! R31 R(11,13) 1.3885 estimate D2E/DX2 !
! R32 R(13,14) 1.074 estimate D2E/DX2 !
! R33 R(13,15) 1.0723 estimate D2E/DX2 !
! A1 A(2,1,3) 117.4548 estimate D2E/DX2 !
! A2 A(2,1,4) 121.1261 estimate D2E/DX2 !
! A3 A(2,1,14) 115.5923 estimate D2E/DX2 !
! A4 A(2,1,15) 75.4351 estimate D2E/DX2 !
! A5 A(3,1,4) 121.4192 estimate D2E/DX2 !
! A6 A(3,1,11) 121.4948 estimate D2E/DX2 !
! A7 A(3,1,14) 74.7609 estimate D2E/DX2 !
! A8 A(3,1,15) 77.4364 estimate D2E/DX2 !
! A9 A(4,1,15) 116.8528 estimate D2E/DX2 !
! A10 A(11,1,14) 50.5588 estimate D2E/DX2 !
! A11 A(11,1,15) 50.2269 estimate D2E/DX2 !
! A12 A(14,1,15) 43.9276 estimate D2E/DX2 !
! A13 A(1,4,5) 124.2954 estimate D2E/DX2 !
! A14 A(1,4,8) 106.7612 estimate D2E/DX2 !
! A15 A(1,4,9) 120.4491 estimate D2E/DX2 !
! A16 A(1,4,16) 117.8523 estimate D2E/DX2 !
! A17 A(5,4,13) 108.1097 estimate D2E/DX2 !
! A18 A(5,4,14) 122.0362 estimate D2E/DX2 !
! A19 A(5,4,16) 117.8523 estimate D2E/DX2 !
! A20 A(8,4,13) 56.2453 estimate D2E/DX2 !
! A21 A(8,4,14) 63.7487 estimate D2E/DX2 !
! A22 A(8,4,16) 104.4334 estimate D2E/DX2 !
! A23 A(9,4,11) 49.7002 estimate D2E/DX2 !
! A24 A(9,4,13) 63.7678 estimate D2E/DX2 !
! A25 A(9,4,14) 60.0749 estimate D2E/DX2 !
! A26 A(9,4,16) 80.3248 estimate D2E/DX2 !
! A27 A(11,4,14) 49.2216 estimate D2E/DX2 !
! A28 A(11,4,16) 120.4922 estimate D2E/DX2 !
! A29 A(13,4,16) 104.5943 estimate D2E/DX2 !
! A30 A(14,4,16) 80.9202 estimate D2E/DX2 !
! A31 A(4,5,6) 121.126 estimate D2E/DX2 !
! A32 A(4,5,7) 121.4192 estimate D2E/DX2 !
! A33 A(4,5,10) 114.9362 estimate D2E/DX2 !
! A34 A(6,5,7) 117.4548 estimate D2E/DX2 !
! A35 A(6,5,9) 116.1326 estimate D2E/DX2 !
! A36 A(6,5,10) 76.1197 estimate D2E/DX2 !
! A37 A(7,5,9) 76.7959 estimate D2E/DX2 !
! A38 A(7,5,10) 78.5875 estimate D2E/DX2 !
! A39 A(7,5,11) 122.7733 estimate D2E/DX2 !
! A40 A(9,5,10) 44.1411 estimate D2E/DX2 !
! A41 A(9,5,11) 50.0026 estimate D2E/DX2 !
! A42 A(10,5,11) 50.0522 estimate D2E/DX2 !
! A43 A(4,8,6) 50.4521 estimate D2E/DX2 !
! A44 A(4,8,7) 50.3805 estimate D2E/DX2 !
! A45 A(4,8,10) 121.8472 estimate D2E/DX2 !
! A46 A(6,8,7) 43.7591 estimate D2E/DX2 !
! A47 A(6,8,9) 115.1605 estimate D2E/DX2 !
! A48 A(6,8,10) 75.4084 estimate D2E/DX2 !
! A49 A(7,8,9) 75.5182 estimate D2E/DX2 !
! A50 A(7,8,10) 77.2664 estimate D2E/DX2 !
! A51 A(7,8,11) 116.9431 estimate D2E/DX2 !
! A52 A(9,8,10) 117.4548 estimate D2E/DX2 !
! A53 A(9,8,11) 121.1261 estimate D2E/DX2 !
! A54 A(10,8,11) 121.4192 estimate D2E/DX2 !
! A55 A(1,11,5) 56.092 estimate D2E/DX2 !
! A56 A(1,11,6) 63.4192 estimate D2E/DX2 !
! A57 A(1,11,8) 106.2985 estimate D2E/DX2 !
! A58 A(1,11,12) 105.3964 estimate D2E/DX2 !
! A59 A(2,11,4) 49.4873 estimate D2E/DX2 !
! A60 A(2,11,5) 63.439 estimate D2E/DX2 !
! A61 A(2,11,6) 59.6252 estimate D2E/DX2 !
! A62 A(2,11,8) 120.0775 estimate D2E/DX2 !
! A63 A(2,11,12) 81.4254 estimate D2E/DX2 !
! A64 A(4,11,6) 49.0668 estimate D2E/DX2 !
! A65 A(4,11,12) 121.1809 estimate D2E/DX2 !
! A66 A(5,11,12) 104.7641 estimate D2E/DX2 !
! A67 A(5,11,13) 107.9132 estimate D2E/DX2 !
! A68 A(6,11,12) 81.141 estimate D2E/DX2 !
! A69 A(6,11,13) 121.2989 estimate D2E/DX2 !
! A70 A(8,11,12) 117.8523 estimate D2E/DX2 !
! A71 A(8,11,13) 124.2954 estimate D2E/DX2 !
! A72 A(12,11,13) 117.8522 estimate D2E/DX2 !
! A73 A(2,13,3) 44.211 estimate D2E/DX2 !
! A74 A(2,13,4) 50.0521 estimate D2E/DX2 !
! A75 A(2,13,14) 114.9271 estimate D2E/DX2 !
! A76 A(2,13,15) 76.9475 estimate D2E/DX2 !
! A77 A(3,13,4) 50.1638 estimate D2E/DX2 !
! A78 A(3,13,11) 115.6235 estimate D2E/DX2 !
! A79 A(3,13,14) 74.6753 estimate D2E/DX2 !
! A80 A(3,13,15) 79.3478 estimate D2E/DX2 !
! A81 A(4,13,15) 123.3052 estimate D2E/DX2 !
! A82 A(11,13,14) 121.126 estimate D2E/DX2 !
! A83 A(11,13,15) 121.4192 estimate D2E/DX2 !
! A84 A(14,13,15) 117.4548 estimate D2E/DX2 !
! D1 D(2,1,4,5) 0.0011 estimate D2E/DX2 !
! D2 D(2,1,4,8) 63.0285 estimate D2E/DX2 !
! D3 D(2,1,4,9) 84.8301 estimate D2E/DX2 !
! D4 D(2,1,4,16) -179.9989 estimate D2E/DX2 !
! D5 D(3,1,4,5) 179.9997 estimate D2E/DX2 !
! D6 D(3,1,4,8) -116.973 estimate D2E/DX2 !
! D7 D(3,1,4,9) -95.1714 estimate D2E/DX2 !
! D8 D(3,1,4,16) -0.0003 estimate D2E/DX2 !
! D9 D(15,1,4,5) -88.6496 estimate D2E/DX2 !
! D10 D(15,1,4,8) -25.6223 estimate D2E/DX2 !
! D11 D(15,1,4,9) -3.8207 estimate D2E/DX2 !
! D12 D(15,1,4,16) 91.3504 estimate D2E/DX2 !
! D13 D(3,1,11,5) 144.9212 estimate D2E/DX2 !
! D14 D(3,1,11,6) 171.0319 estimate D2E/DX2 !
! D15 D(3,1,11,8) 116.7559 estimate D2E/DX2 !
! D16 D(3,1,11,12) -117.4133 estimate D2E/DX2 !
! D17 D(14,1,11,5) 119.4966 estimate D2E/DX2 !
! D18 D(14,1,11,6) 145.6073 estimate D2E/DX2 !
! D19 D(14,1,11,8) 91.3313 estimate D2E/DX2 !
! D20 D(14,1,11,12) -142.838 estimate D2E/DX2 !
! D21 D(15,1,11,5) 177.5813 estimate D2E/DX2 !
! D22 D(15,1,11,6) -156.308 estimate D2E/DX2 !
! D23 D(15,1,11,8) 149.416 estimate D2E/DX2 !
! D24 D(15,1,11,12) -84.7532 estimate D2E/DX2 !
! D25 D(1,2,11,13) -58.4973 estimate D2E/DX2 !
! D26 D(1,4,5,6) -0.0008 estimate D2E/DX2 !
! D27 D(1,4,5,7) -179.9989 estimate D2E/DX2 !
! D28 D(1,4,5,10) 88.3784 estimate D2E/DX2 !
! D29 D(13,4,5,6) -61.7943 estimate D2E/DX2 !
! D30 D(13,4,5,7) 118.2075 estimate D2E/DX2 !
! D31 D(13,4,5,10) 26.5849 estimate D2E/DX2 !
! D32 D(14,4,5,6) -83.103 estimate D2E/DX2 !
! D33 D(14,4,5,7) 96.8988 estimate D2E/DX2 !
! D34 D(14,4,5,10) 5.2762 estimate D2E/DX2 !
! D35 D(16,4,5,6) 179.9992 estimate D2E/DX2 !
! D36 D(16,4,5,7) 0.0011 estimate D2E/DX2 !
! D37 D(16,4,5,10) -91.6216 estimate D2E/DX2 !
! D38 D(1,4,8,6) -91.3206 estimate D2E/DX2 !
! D39 D(1,4,8,7) -149.1534 estimate D2E/DX2 !
! D40 D(1,4,8,10) -117.4838 estimate D2E/DX2 !
! D41 D(13,4,8,6) -118.7636 estimate D2E/DX2 !
! D42 D(13,4,8,7) -176.5964 estimate D2E/DX2 !
! D43 D(13,4,8,10) -144.9268 estimate D2E/DX2 !
! D44 D(14,4,8,6) -144.8419 estimate D2E/DX2 !
! D45 D(14,4,8,7) 157.3253 estimate D2E/DX2 !
! D46 D(14,4,8,10) -171.0051 estimate D2E/DX2 !
! D47 D(16,4,8,6) 143.1345 estimate D2E/DX2 !
! D48 D(16,4,8,7) 85.3017 estimate D2E/DX2 !
! D49 D(16,4,8,10) 116.9712 estimate D2E/DX2 !
! D50 D(9,4,11,2) -179.7408 estimate D2E/DX2 !
! D51 D(9,4,11,6) 98.2698 estimate D2E/DX2 !
! D52 D(9,4,11,12) 138.5318 estimate D2E/DX2 !
! D53 D(14,4,11,2) -97.3454 estimate D2E/DX2 !
! D54 D(14,4,11,6) -179.3348 estimate D2E/DX2 !
! D55 D(14,4,11,12) -139.0728 estimate D2E/DX2 !
! D56 D(16,4,11,2) -138.7763 estimate D2E/DX2 !
! D57 D(16,4,11,6) 139.2343 estimate D2E/DX2 !
! D58 D(16,4,11,12) 179.4964 estimate D2E/DX2 !
! D59 D(5,4,13,2) 90.2155 estimate D2E/DX2 !
! D60 D(5,4,13,3) 148.958 estimate D2E/DX2 !
! D61 D(5,4,13,15) 115.6919 estimate D2E/DX2 !
! D62 D(8,4,13,2) 118.788 estimate D2E/DX2 !
! D63 D(8,4,13,3) 177.5305 estimate D2E/DX2 !
! D64 D(8,4,13,15) 144.2644 estimate D2E/DX2 !
! D65 D(9,4,13,2) 145.3701 estimate D2E/DX2 !
! D66 D(9,4,13,3) -155.8874 estimate D2E/DX2 !
! D67 D(9,4,13,15) 170.8465 estimate D2E/DX2 !
! D68 D(16,4,13,2) -143.4083 estimate D2E/DX2 !
! D69 D(16,4,13,3) -84.6658 estimate D2E/DX2 !
! D70 D(16,4,13,15) -117.9319 estimate D2E/DX2 !
! D71 D(13,4,14,1) 58.2323 estimate D2E/DX2 !
! D72 D(8,5,9,4) 112.2802 estimate D2E/DX2 !
! D73 D(7,5,11,1) -144.3515 estimate D2E/DX2 !
! D74 D(7,5,11,2) -170.8972 estimate D2E/DX2 !
! D75 D(7,5,11,12) 116.8084 estimate D2E/DX2 !
! D76 D(7,5,11,13) -116.8251 estimate D2E/DX2 !
! D77 D(9,5,11,1) -117.8315 estimate D2E/DX2 !
! D78 D(9,5,11,2) -144.3772 estimate D2E/DX2 !
! D79 D(9,5,11,12) 143.3285 estimate D2E/DX2 !
! D80 D(9,5,11,13) -90.305 estimate D2E/DX2 !
! D81 D(10,5,11,1) -176.5531 estimate D2E/DX2 !
! D82 D(10,5,11,2) 156.9012 estimate D2E/DX2 !
! D83 D(10,5,11,12) 84.6069 estimate D2E/DX2 !
! D84 D(10,5,11,13) -149.0266 estimate D2E/DX2 !
! D85 D(5,6,8,11) -113.2513 estimate D2E/DX2 !
! D86 D(7,8,11,1) 26.6741 estimate D2E/DX2 !
! D87 D(7,8,11,2) 5.1934 estimate D2E/DX2 !
! D88 D(7,8,11,12) -91.1887 estimate D2E/DX2 !
! D89 D(7,8,11,13) 88.8109 estimate D2E/DX2 !
! D90 D(9,8,11,1) -62.1357 estimate D2E/DX2 !
! D91 D(9,8,11,2) -83.6164 estimate D2E/DX2 !
! D92 D(9,8,11,12) -179.9985 estimate D2E/DX2 !
! D93 D(9,8,11,13) 0.0011 estimate D2E/DX2 !
! D94 D(10,8,11,1) 117.8629 estimate D2E/DX2 !
! D95 D(10,8,11,2) 96.3822 estimate D2E/DX2 !
! D96 D(10,8,11,12) 0.0001 estimate D2E/DX2 !
! D97 D(10,8,11,13) 179.9997 estimate D2E/DX2 !
! D98 D(5,11,13,3) -25.2514 estimate D2E/DX2 !
! D99 D(5,11,13,14) 61.7228 estimate D2E/DX2 !
! D100 D(5,11,13,15) -118.2753 estimate D2E/DX2 !
! D101 D(6,11,13,3) -3.7182 estimate D2E/DX2 !
! D102 D(6,11,13,14) 83.256 estimate D2E/DX2 !
! D103 D(6,11,13,15) -96.7422 estimate D2E/DX2 !
! D104 D(8,11,13,3) -86.975 estimate D2E/DX2 !
! D105 D(8,11,13,14) -0.0008 estimate D2E/DX2 !
! D106 D(8,11,13,15) -179.9989 estimate D2E/DX2 !
! D107 D(12,11,13,3) 93.0247 estimate D2E/DX2 !
! D108 D(12,11,13,14) 179.9989 estimate D2E/DX2 !
! D109 D(12,11,13,15) 0.0007 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.213897 -0.601742 -1.986778
2 1 0 1.331402 -1.669184 -1.974821
3 1 0 2.105500 -0.006438 -2.007053
4 6 0 -0.046010 -0.018169 -1.976346
5 6 0 -1.237834 -0.730145 -1.950321
6 1 0 -1.242809 -1.804002 -1.936537
7 1 0 -2.186938 -0.231245 -1.943237
8 6 0 -1.161655 -0.694605 0.252339
9 1 0 -1.271545 0.373421 0.227277
10 1 0 -2.057465 -1.283217 0.280866
11 6 0 0.094039 -1.287264 0.247837
12 1 0 0.142822 -2.361410 0.273969
13 6 0 1.290889 -0.584211 0.211804
14 1 0 1.303520 0.489330 0.184723
15 1 0 2.236396 -1.089941 0.209886
16 1 0 -0.102158 1.050279 -1.989205
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073957 0.000000
3 H 1.072266 1.834391 0.000000
4 C 1.388536 2.150143 2.151761 0.000000
5 C 2.455362 2.735574 3.421236 1.388536 0.000000
6 H 2.735573 2.578023 3.800971 2.150142 1.073957
7 H 3.421235 3.800971 4.298795 2.151760 1.072264
8 C 3.265811 3.482152 4.031468 2.582493 2.204264
9 H 3.468488 3.974519 4.067058 2.551712 2.441501
10 H 4.038370 4.089195 4.918843 3.277393 2.440467
11 C 2.591819 2.572380 3.281923 2.564606 2.629860
12 H 3.058532 2.636088 3.821134 3.254282 3.084591
13 C 2.200000 2.441339 2.433257 2.625967 3.330243
14 H 2.431848 3.053455 2.385968 2.597884 3.536101
15 H 2.471674 2.434642 2.471018 3.337316 4.106850
16 H 2.112151 3.074212 2.447596 1.070000 2.112151
6 7 8 9 10
6 H 0.000000
7 H 1.834390 0.000000
8 C 2.455306 2.467076 0.000000
9 H 3.069867 2.432015 1.073957 0.000000
10 H 2.419040 2.463746 1.072266 1.834391 0.000000
11 C 2.612598 3.334492 1.388536 2.150143 2.151761
12 H 2.667773 3.857640 2.116687 3.079271 2.450267
13 C 3.538769 4.106589 2.455362 2.735574 3.421236
14 H 4.030248 4.150992 2.735573 2.578023 3.800971
15 H 4.149925 4.993915 3.421235 3.800971 4.298795
16 H 3.074212 2.447596 3.031778 2.595842 3.797585
11 12 13 14 15
11 C 0.000000
12 H 1.075571 0.000000
13 C 1.388536 2.116686 0.000000
14 H 2.150142 3.079270 1.073957 0.000000
15 H 2.151760 2.450265 1.072264 1.834390 0.000000
16 H 3.241444 4.101414 3.075156 2.648879 3.858158
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 0.801165 -1.399836 0.258951
2 1 0 0.943535 -1.177040 1.299852
3 1 0 1.631513 -1.818191 -0.275140
4 6 0 -0.413148 -1.154265 -0.368083
5 6 0 -1.525502 -0.615367 0.264601
6 1 0 -1.499362 -0.353376 1.305784
7 1 0 -2.441969 -0.444772 -0.265244
8 6 0 -0.800565 1.397034 -0.267834
9 1 0 -0.939566 1.159709 -1.305975
10 1 0 -1.632650 1.822737 0.257680
11 6 0 0.411711 1.160298 0.366498
12 1 0 0.492842 1.417999 1.407584
13 6 0 1.526119 0.612699 -0.255002
14 1 0 1.503353 0.336197 -1.292504
15 1 0 2.440854 0.449528 0.280149
16 1 0 -0.497234 -1.396174 -1.406981
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4042750 4.1340178 2.5047322
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.6892379559 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
The electronic state of the initial guess is 1-A.
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.571616904 A.U. after 12 cycles
Convg = 0.8224D-08 -V/T = 2.0016
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17252 -11.17198 -11.16939 -11.16892 -11.15374
Alpha occ. eigenvalues -- -11.15322 -1.09989 -1.02614 -0.95309 -0.87140
Alpha occ. eigenvalues -- -0.76212 -0.75702 -0.65385 -0.63786 -0.61565
Alpha occ. eigenvalues -- -0.58150 -0.54174 -0.51686 -0.50122 -0.50029
Alpha occ. eigenvalues -- -0.48729 -0.28852 -0.28053
Alpha virt. eigenvalues -- 0.13612 0.19196 0.26813 0.27484 0.28012
Alpha virt. eigenvalues -- 0.29489 0.33461 0.33785 0.37076 0.37299
Alpha virt. eigenvalues -- 0.38477 0.38860 0.42680 0.52824 0.55726
Alpha virt. eigenvalues -- 0.57407 0.61203 0.89002 0.89955 0.90700
Alpha virt. eigenvalues -- 0.94623 0.96104 1.00471 1.04630 1.05042
Alpha virt. eigenvalues -- 1.06055 1.08971 1.12821 1.14374 1.18292
Alpha virt. eigenvalues -- 1.22460 1.29349 1.30652 1.32576 1.34803
Alpha virt. eigenvalues -- 1.35625 1.37590 1.41885 1.42500 1.42879
Alpha virt. eigenvalues -- 1.48662 1.55472 1.60525 1.64508 1.72537
Alpha virt. eigenvalues -- 1.79898 1.83064 2.14659 2.19027 2.26294
Alpha virt. eigenvalues -- 2.75151
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.359682 0.399552 0.392617 0.461459 -0.093859 0.001723
2 H 0.399552 0.460071 -0.020519 -0.050714 0.001710 0.001386
3 H 0.392617 -0.020519 0.454863 -0.046525 0.002385 0.000007
4 C 0.461459 -0.050714 -0.046525 5.352269 0.460645 -0.050368
5 C -0.093859 0.001710 0.002385 0.460645 5.348075 0.398432
6 H 0.001723 0.001386 0.000007 -0.050368 0.398432 0.458134
7 H 0.002380 0.000008 -0.000045 -0.046507 0.391824 -0.020588
8 C -0.017246 0.000506 0.000106 -0.062849 0.045720 -0.012474
9 H 0.000514 0.000011 -0.000003 -0.004449 -0.013564 0.000872
10 H 0.000101 -0.000003 0.000000 0.000772 -0.006315 -0.000576
11 C -0.061739 -0.004081 0.000795 -0.108756 -0.055437 -0.003310
12 H 0.000447 0.000594 -0.000004 0.000875 0.000408 0.000610
13 C 0.046091 -0.013302 -0.006775 -0.055892 -0.013869 0.000395
14 H -0.013516 0.000908 -0.000669 -0.003719 0.000403 0.000011
15 H -0.005817 -0.000492 -0.000778 0.000896 0.000059 -0.000001
16 H -0.038588 0.001858 -0.001321 0.405272 -0.038939 0.001851
7 8 9 10 11 12
1 C 0.002380 -0.017246 0.000514 0.000101 -0.061739 0.000447
2 H 0.000008 0.000506 0.000011 -0.000003 -0.004081 0.000594
3 H -0.000045 0.000106 -0.000003 0.000000 0.000795 -0.000004
4 C -0.046507 -0.062849 -0.004449 0.000772 -0.108756 0.000875
5 C 0.391824 0.045720 -0.013564 -0.006315 -0.055437 0.000408
6 H -0.020588 -0.012474 0.000872 -0.000576 -0.003310 0.000610
7 H 0.453925 -0.005953 -0.000461 -0.000792 0.000863 -0.000003
8 C -0.005953 5.359146 0.399647 0.392337 0.462379 -0.038429
9 H -0.000461 0.399647 0.460739 -0.020551 -0.050753 0.001850
10 H -0.000792 0.392337 -0.020551 0.454131 -0.046274 -0.001330
11 C 0.000863 0.462379 -0.050753 -0.046274 5.349113 0.404890
12 H -0.000003 -0.038429 0.001850 -0.001330 0.404890 0.453994
13 C 0.000061 -0.094198 0.001739 0.002381 0.459295 -0.038778
14 H -0.000002 0.001790 0.001377 0.000007 -0.050484 0.001843
15 H 0.000000 0.002379 0.000009 -0.000045 -0.046325 -0.001318
16 H -0.001304 0.000393 0.000636 -0.000002 0.000907 0.000005
13 14 15 16
1 C 0.046091 -0.013516 -0.005817 -0.038588
2 H -0.013302 0.000908 -0.000492 0.001858
3 H -0.006775 -0.000669 -0.000778 -0.001321
4 C -0.055892 -0.003719 0.000896 0.405272
5 C -0.013869 0.000403 0.000059 -0.038939
6 H 0.000395 0.000011 -0.000001 0.001851
7 H 0.000061 -0.000002 0.000000 -0.001304
8 C -0.094198 0.001790 0.002379 0.000393
9 H 0.001739 0.001377 0.000009 0.000636
10 H 0.002381 0.000007 -0.000045 -0.000002
11 C 0.459295 -0.050484 -0.046325 0.000907
12 H -0.038778 0.001843 -0.001318 0.000005
13 C 5.351180 0.398895 0.391860 0.000438
14 H 0.398895 0.459041 -0.020608 0.000636
15 H 0.391860 -0.020608 0.453711 -0.000003
16 H 0.000438 0.000636 -0.000003 0.452723
Mulliken atomic charges:
1
1 C -0.433799
2 H 0.222505
3 H 0.225866
4 C -0.252409
5 C -0.427679
6 H 0.223897
7 H 0.226592
8 C -0.433253
9 H 0.222388
10 H 0.226158
11 C -0.251083
12 H 0.214344
13 C -0.429522
14 H 0.224086
15 H 0.226473
16 H 0.215437
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.014572
4 C -0.036972
5 C 0.022810
8 C 0.015293
11 C -0.036740
13 C 0.021037
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 566.4938
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0150 Y= -0.0012 Z= 0.0020 Tot= 0.0152
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.0922 YY= -46.0050 ZZ= -36.2312
XY= -3.5661 XZ= 0.6017 YZ= 1.9522
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.3506 YY= -6.5622 ZZ= 3.2116
XY= -3.5661 XZ= 0.6017 YZ= 1.9522
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0668 YYY= 0.0890 ZZZ= 0.0264 XYY= -0.0331
XXY= 0.0019 XXZ= 0.0334 XZZ= -0.0130 YZZ= -0.0576
YYZ= 0.0906 XYZ= 0.0570
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -320.5954 YYYY= -384.5451 ZZZZ= -91.3358 XXXY= -13.9942
XXXZ= 5.1697 YYYX= -16.1124 YYYZ= 9.8817 ZZZX= 1.2196
ZZZY= 4.0450 XXYY= -117.5350 XXZZ= -70.8625 YYZZ= -72.8080
XXYZ= 4.6322 YYXZ= -0.2993 ZZXY= -1.7274
N-N= 2.316892379559D+02 E-N=-1.001588190025D+03 KE= 2.311959566905D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.018457588 0.011447265 0.034715810
2 1 0.000537860 0.002564797 -0.014502860
3 1 -0.000535561 -0.000351873 -0.011099602
4 6 0.000019343 -0.008121579 -0.076936751
5 6 0.021573427 0.013893781 0.035611116
6 1 -0.001094395 0.002317650 -0.013691347
7 1 0.000237082 -0.000261606 -0.009654699
8 6 0.018652332 -0.012997221 -0.034260756
9 1 -0.000635751 -0.002478800 0.014612586
10 1 0.000532283 0.000432395 0.010869265
11 6 -0.000238816 0.004451553 0.075905842
12 1 0.000037947 -0.000118905 -0.000702654
13 6 -0.021279016 -0.013206434 -0.035852697
14 1 0.001161222 -0.002248371 0.014849785
15 1 -0.000221193 0.000391567 0.009469254
16 1 -0.000289175 0.004285781 0.000667707
-------------------------------------------------------------------
Cartesian Forces: Max 0.076936751 RMS 0.020553092
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.013505859 RMS 0.003439482
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02013 0.02046 0.02473 0.02913 0.03645
Eigenvalues --- 0.03764 0.03948 0.04092 0.04202 0.04451
Eigenvalues --- 0.04719 0.04773 0.04838 0.05255 0.05430
Eigenvalues --- 0.05560 0.05647 0.06196 0.06359 0.06624
Eigenvalues --- 0.06772 0.08281 0.08945 0.09325 0.09995
Eigenvalues --- 0.10160 0.25396 0.25532 0.26266 0.26547
Eigenvalues --- 0.27855 0.28945 0.29803 0.29973 0.31658
Eigenvalues --- 0.32207 0.32389 0.32666 0.36535 0.37230
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-2.18800028D-02 EMin= 2.01306390D-02
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.759
Iteration 1 RMS(Cart)= 0.01268779 RMS(Int)= 0.00033086
Iteration 2 RMS(Cart)= 0.00019564 RMS(Int)= 0.00026340
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026340
Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00005077
Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00005465
Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00006250
Iteration 4 RMS(Cart)= 0.00000637 RMS(Int)= 0.00007088
Iteration 5 RMS(Cart)= 0.00000511 RMS(Int)= 0.00007852
Iteration 6 RMS(Cart)= 0.00000410 RMS(Int)= 0.00008508
Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00009056
Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00009507
Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00009875
Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00010174
Iteration 11 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010416
Iteration 12 RMS(Cart)= 0.00000109 RMS(Int)= 0.00010612
Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00010769
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02948 -0.00121 0.00000 -0.00066 -0.00067 2.02881
R2 2.02629 -0.00227 0.00000 -0.00309 -0.00306 2.02323
R3 2.62395 -0.01311 0.00000 -0.02432 -0.02406 2.59990
R4 4.89783 0.00130 0.00000 0.06189 0.06152 4.95935
R5 4.15740 -0.00016 0.00000 0.00000 0.00003 4.15743
R6 4.59553 -0.00059 0.00000 0.01494 0.01458 4.61010
R7 4.67079 0.00302 0.00000 0.03263 0.03240 4.70319
R8 4.86109 0.00376 0.00000 0.08880 0.08837 4.94946
R9 4.61346 -0.00102 0.00000 0.01244 0.01217 4.62563
R10 4.59819 0.00400 0.00000 0.04163 0.04142 4.63961
R11 2.62395 -0.01351 0.00000 -0.02456 -0.02415 2.59980
R12 4.88020 0.00141 0.00000 0.06341 0.06305 4.94325
R13 4.82204 0.00401 0.00000 0.08994 0.08953 4.91156
R14 4.84640 0.01245 0.00000 0.12653 0.12594 4.97234
R15 4.96236 -0.00047 0.00000 0.04605 0.04576 5.00812
R16 4.90929 0.00273 0.00000 0.07604 0.07564 4.98493
R17 2.02201 0.00429 0.00000 0.00825 0.00825 2.03026
R18 2.02948 -0.00086 0.00000 0.00011 0.00017 2.02966
R19 2.02629 -0.00191 0.00000 -0.00212 -0.00208 2.02420
R20 4.16545 -0.00014 0.00000 0.00000 0.00003 4.16549
R21 4.61377 -0.00112 0.00000 0.01168 0.01137 4.62514
R22 4.61181 0.00404 0.00000 0.04146 0.04123 4.65304
R23 4.96971 -0.00055 0.00000 0.04579 0.04550 5.01522
R24 4.63986 -0.00100 0.00000 0.01067 0.01030 4.65016
R25 4.93709 0.00246 0.00000 0.07255 0.07213 5.00923
R26 4.66210 0.00317 0.00000 0.03356 0.03330 4.69540
R27 2.02948 -0.00100 0.00000 -0.00024 -0.00028 2.02920
R28 2.02629 -0.00229 0.00000 -0.00314 -0.00311 2.02318
R29 2.62395 -0.01332 0.00000 -0.02462 -0.02438 2.59958
R30 2.03253 0.00010 0.00000 0.00020 0.00020 2.03274
R31 2.62395 -0.01314 0.00000 -0.02371 -0.02329 2.60066
R32 2.02948 -0.00112 0.00000 -0.00007 0.00000 2.02949
R33 2.02629 -0.00185 0.00000 -0.00210 -0.00205 2.02423
A1 2.04997 -0.00229 0.00000 -0.01220 -0.01269 2.03728
A2 2.11405 0.00361 0.00000 0.01160 0.01090 2.12495
A3 2.01747 -0.00069 0.00000 0.00401 0.00377 2.02123
A4 1.31659 -0.00060 0.00000 0.00504 0.00501 1.32160
A5 2.11916 -0.00132 0.00000 0.00060 -0.00016 2.11901
A6 2.12048 -0.00047 0.00000 0.00995 0.00996 2.13045
A7 1.30482 0.00176 0.00000 0.01846 0.01851 1.32333
A8 1.35152 0.00286 0.00000 0.02212 0.02208 1.37360
A9 2.03947 0.00237 0.00000 0.02297 0.02307 2.06253
A10 0.88242 -0.00202 0.00000 -0.00979 -0.00982 0.87259
A11 0.87663 -0.00390 0.00000 -0.01486 -0.01476 0.86187
A12 0.76668 -0.00145 0.00000 -0.00805 -0.00808 0.75860
A13 2.16936 -0.00285 0.00000 -0.00121 -0.00244 2.16692
A14 1.86333 -0.00583 0.00000 -0.03168 -0.03171 1.83162
A15 2.10223 -0.00546 0.00000 -0.03704 -0.03692 2.06532
A16 2.05691 0.00136 0.00000 0.00073 0.00055 2.05746
A17 1.88687 -0.00617 0.00000 -0.03616 -0.03629 1.85058
A18 2.12993 -0.00581 0.00000 -0.04157 -0.04149 2.08844
A19 2.05691 0.00148 0.00000 0.00048 0.00025 2.05716
A20 0.98167 -0.00631 0.00000 -0.02204 -0.02187 0.95979
A21 1.11263 -0.00545 0.00000 -0.02185 -0.02156 1.09106
A22 1.82271 0.00117 0.00000 0.00327 0.00317 1.82588
A23 0.86743 -0.00355 0.00000 -0.02296 -0.02249 0.84494
A24 1.11296 -0.00549 0.00000 -0.02221 -0.02196 1.09100
A25 1.04851 -0.00482 0.00000 -0.01877 -0.01847 1.03004
A26 1.40193 0.00163 0.00000 0.00996 0.00977 1.41170
A27 0.85908 -0.00325 0.00000 -0.02030 -0.01994 0.83914
A28 2.10299 -0.00087 0.00000 -0.01067 -0.01046 2.09252
A29 1.82551 0.00113 0.00000 0.00368 0.00358 1.82910
A30 1.41232 0.00147 0.00000 0.00879 0.00863 1.42095
A31 2.11405 0.00418 0.00000 0.01288 0.01212 2.12616
A32 2.11916 -0.00143 0.00000 0.00088 0.00009 2.11926
A33 2.00602 0.00290 0.00000 0.02905 0.02919 2.03521
A34 2.04997 -0.00275 0.00000 -0.01376 -0.01424 2.03573
A35 2.02690 -0.00066 0.00000 0.00334 0.00298 2.02988
A36 1.32854 -0.00074 0.00000 0.00407 0.00397 1.33251
A37 1.34034 0.00129 0.00000 0.01450 0.01453 1.35487
A38 1.37161 0.00251 0.00000 0.01861 0.01851 1.39012
A39 2.14280 -0.00079 0.00000 0.00720 0.00714 2.14994
A40 0.77041 -0.00152 0.00000 -0.00846 -0.00851 0.76190
A41 0.87271 -0.00184 0.00000 -0.00838 -0.00846 0.86425
A42 0.87358 -0.00385 0.00000 -0.01405 -0.01398 0.85960
A43 0.88055 -0.00199 0.00000 -0.00971 -0.00975 0.87080
A44 0.87931 -0.00401 0.00000 -0.01521 -0.01510 0.86420
A45 2.12664 -0.00056 0.00000 0.00962 0.00962 2.13625
A46 0.76374 -0.00141 0.00000 -0.00760 -0.00764 0.75610
A47 2.00993 -0.00067 0.00000 0.00411 0.00386 2.01379
A48 1.31612 0.00168 0.00000 0.01833 0.01836 1.33448
A49 1.31804 -0.00077 0.00000 0.00427 0.00424 1.32229
A50 1.34855 0.00291 0.00000 0.02218 0.02212 1.37067
A51 2.04104 0.00234 0.00000 0.02283 0.02294 2.06398
A52 2.04997 -0.00246 0.00000 -0.01265 -0.01312 2.03685
A53 2.11405 0.00381 0.00000 0.01149 0.01079 2.12483
A54 2.11916 -0.00135 0.00000 0.00116 0.00044 2.11960
A55 0.97899 -0.00628 0.00000 -0.02185 -0.02169 0.95730
A56 1.10687 -0.00533 0.00000 -0.02140 -0.02113 1.08574
A57 1.85526 -0.00572 0.00000 -0.03075 -0.03080 1.82446
A58 1.83951 0.00108 0.00000 0.00272 0.00262 1.84213
A59 0.86372 -0.00353 0.00000 -0.02258 -0.02212 0.84160
A60 1.10722 -0.00550 0.00000 -0.02188 -0.02163 1.08559
A61 1.04066 -0.00475 0.00000 -0.01826 -0.01797 1.02268
A62 2.09575 -0.00543 0.00000 -0.03645 -0.03633 2.05941
A63 1.42114 0.00157 0.00000 0.00936 0.00917 1.43031
A64 0.85638 -0.00320 0.00000 -0.02007 -0.01972 0.83665
A65 2.11501 -0.00090 0.00000 -0.01079 -0.01059 2.10442
A66 1.82848 0.00120 0.00000 0.00394 0.00384 1.83232
A67 1.88344 -0.00625 0.00000 -0.03625 -0.03637 1.84707
A68 1.41618 0.00148 0.00000 0.00888 0.00872 1.42490
A69 2.11707 -0.00573 0.00000 -0.04092 -0.04085 2.07622
A70 2.05691 0.00140 0.00000 0.00042 0.00024 2.05715
A71 2.16936 -0.00291 0.00000 -0.00127 -0.00249 2.16688
A72 2.05691 0.00151 0.00000 0.00084 0.00062 2.05753
A73 0.77163 -0.00152 0.00000 -0.00850 -0.00856 0.76307
A74 0.87357 -0.00190 0.00000 -0.00846 -0.00853 0.86505
A75 2.00586 -0.00045 0.00000 0.00532 0.00497 2.01083
A76 1.34299 0.00133 0.00000 0.01447 0.01450 1.35748
A77 0.87552 -0.00381 0.00000 -0.01422 -0.01415 0.86137
A78 2.01801 0.00285 0.00000 0.02844 0.02856 2.04657
A79 1.30333 -0.00042 0.00000 0.00611 0.00602 1.30935
A80 1.38488 0.00242 0.00000 0.01812 0.01803 1.40291
A81 2.15208 -0.00082 0.00000 0.00682 0.00678 2.15886
A82 2.11405 0.00409 0.00000 0.01354 0.01274 2.12678
A83 2.11916 -0.00152 0.00000 0.00033 -0.00047 2.11870
A84 2.04997 -0.00257 0.00000 -0.01387 -0.01438 2.03559
D1 0.00002 0.00837 0.00000 0.08385 0.08440 0.08442
D2 1.10005 0.00433 0.00000 0.04002 0.04014 1.14020
D3 1.48056 0.00251 0.00000 0.02925 0.02978 1.51034
D4 -3.14157 0.00231 0.00000 0.02103 0.02129 -3.12029
D5 3.14159 0.00149 0.00000 0.01516 0.01526 -3.12633
D6 -2.04156 -0.00255 0.00000 -0.02867 -0.02899 -2.07056
D7 -1.66105 -0.00438 0.00000 -0.03944 -0.03936 -1.70041
D8 0.00000 -0.00458 0.00000 -0.04766 -0.04785 -0.04786
D9 -1.54723 0.00594 0.00000 0.05815 0.05840 -1.48883
D10 -0.44719 0.00190 0.00000 0.01432 0.01414 -0.43305
D11 -0.06668 0.00008 0.00000 0.00356 0.00378 -0.06290
D12 1.59436 -0.00012 0.00000 -0.00467 -0.00471 1.58965
D13 2.52935 0.00105 0.00000 0.00383 0.00389 2.53324
D14 2.98507 0.00196 0.00000 0.00354 0.00367 2.98874
D15 2.03778 0.00153 0.00000 0.01770 0.01764 2.05542
D16 -2.04925 0.00064 0.00000 0.00279 0.00283 -2.04642
D17 2.08561 -0.00009 0.00000 0.00366 0.00373 2.08934
D18 2.54133 0.00083 0.00000 0.00336 0.00352 2.54485
D19 1.59403 0.00040 0.00000 0.01753 0.01749 1.61152
D20 -2.49299 -0.00050 0.00000 0.00262 0.00267 -2.49032
D21 3.09938 0.00062 0.00000 0.00386 0.00391 3.10329
D22 -2.72809 0.00154 0.00000 0.00356 0.00370 -2.72439
D23 2.60780 0.00111 0.00000 0.01773 0.01767 2.62547
D24 -1.47922 0.00021 0.00000 0.00282 0.00286 -1.47637
D25 -1.02097 -0.00004 0.00000 0.00388 0.00355 -1.01742
D26 -0.00001 -0.00835 0.00000 -0.08322 -0.08386 -0.08387
D27 -3.14157 -0.00140 0.00000 -0.01303 -0.01313 3.12848
D28 1.54249 -0.00570 0.00000 -0.05518 -0.05542 1.48708
D29 -1.07851 -0.00463 0.00000 -0.04329 -0.04343 -1.12194
D30 2.06311 0.00232 0.00000 0.02689 0.02730 2.09041
D31 0.46399 -0.00197 0.00000 -0.01526 -0.01499 0.44900
D32 -1.45042 -0.00284 0.00000 -0.03368 -0.03418 -1.48460
D33 1.69120 0.00411 0.00000 0.03650 0.03654 1.72775
D34 0.09209 -0.00018 0.00000 -0.00564 -0.00574 0.08634
D35 3.14158 -0.00229 0.00000 -0.02040 -0.02075 3.12083
D36 0.00002 0.00466 0.00000 0.04979 0.04997 0.04999
D37 -1.59910 0.00037 0.00000 0.00764 0.00769 -1.59141
D38 -1.59384 -0.00037 0.00000 -0.01660 -0.01657 -1.61041
D39 -2.60322 -0.00116 0.00000 -0.01751 -0.01747 -2.62068
D40 -2.05048 -0.00160 0.00000 -0.01781 -0.01775 -2.06823
D41 -2.07282 0.00006 0.00000 -0.00368 -0.00379 -2.07661
D42 -3.08219 -0.00073 0.00000 -0.00460 -0.00469 -3.08688
D43 -2.52945 -0.00116 0.00000 -0.00489 -0.00497 -2.53442
D44 -2.52797 -0.00081 0.00000 -0.00331 -0.00349 -2.53146
D45 2.74584 -0.00160 0.00000 -0.00422 -0.00439 2.74146
D46 -2.98460 -0.00204 0.00000 -0.00452 -0.00467 -2.98927
D47 2.49817 0.00048 0.00000 -0.00243 -0.00250 2.49567
D48 1.48880 -0.00031 0.00000 -0.00335 -0.00339 1.48540
D49 2.04153 -0.00074 0.00000 -0.00364 -0.00367 2.03786
D50 -3.13707 0.00000 0.00000 -0.00019 -0.00020 -3.13726
D51 1.71513 0.00217 0.00000 -0.00442 -0.00464 1.71049
D52 2.41784 0.00123 0.00000 -0.00059 -0.00075 2.41709
D53 -1.69900 -0.00221 0.00000 0.00381 0.00402 -1.69497
D54 -3.12998 -0.00004 0.00000 -0.00043 -0.00042 -3.13041
D55 -2.42728 -0.00098 0.00000 0.00341 0.00347 -2.42380
D56 -2.42210 -0.00121 0.00000 0.00059 0.00075 -2.42136
D57 2.43010 0.00096 0.00000 -0.00365 -0.00370 2.42639
D58 3.13280 0.00003 0.00000 0.00019 0.00019 3.13300
D59 1.57456 0.00063 0.00000 0.02060 0.02049 1.59505
D60 2.59981 0.00121 0.00000 0.01951 0.01935 2.61916
D61 2.01920 0.00180 0.00000 0.02125 0.02115 2.04036
D62 2.07324 -0.00003 0.00000 0.00512 0.00523 2.07848
D63 3.09849 0.00055 0.00000 0.00402 0.00409 3.10258
D64 2.51789 0.00114 0.00000 0.00577 0.00589 2.52378
D65 2.53719 0.00074 0.00000 0.00310 0.00332 2.54050
D66 -2.72075 0.00133 0.00000 0.00200 0.00217 -2.71857
D67 2.98183 0.00191 0.00000 0.00375 0.00398 2.98581
D68 -2.50295 -0.00041 0.00000 0.00297 0.00301 -2.49993
D69 -1.47770 0.00018 0.00000 0.00188 0.00187 -1.47582
D70 -2.05830 0.00076 0.00000 0.00362 0.00367 -2.05463
D71 1.01635 0.00041 0.00000 -0.00194 -0.00152 1.01483
D72 1.95966 0.00071 0.00000 0.00409 0.00382 1.96348
D73 -2.51941 -0.00122 0.00000 -0.00610 -0.00625 -2.52566
D74 -2.98272 -0.00199 0.00000 -0.00406 -0.00432 -2.98703
D75 2.03869 -0.00075 0.00000 -0.00336 -0.00341 2.03528
D76 -2.03898 -0.00177 0.00000 -0.02050 -0.02041 -2.05939
D77 -2.05655 -0.00009 0.00000 -0.00603 -0.00616 -2.06271
D78 -2.51986 -0.00086 0.00000 -0.00399 -0.00423 -2.52408
D79 2.50155 0.00038 0.00000 -0.00328 -0.00332 2.49823
D80 -1.57612 -0.00064 0.00000 -0.02042 -0.02032 -1.59644
D81 -3.08143 -0.00066 0.00000 -0.00488 -0.00497 -3.08640
D82 2.73844 -0.00143 0.00000 -0.00284 -0.00303 2.73541
D83 1.47667 -0.00019 0.00000 -0.00213 -0.00213 1.47454
D84 -2.60101 -0.00121 0.00000 -0.01927 -0.01912 -2.62013
D85 -1.97661 -0.00006 0.00000 -0.00006 0.00027 -1.97634
D86 0.46555 -0.00202 0.00000 -0.01564 -0.01548 0.45007
D87 0.09064 -0.00026 0.00000 -0.00557 -0.00577 0.08487
D88 -1.59154 0.00003 0.00000 0.00373 0.00375 -1.58779
D89 1.55004 -0.00600 0.00000 -0.05860 -0.05885 1.49119
D90 -1.08447 -0.00432 0.00000 -0.04031 -0.04043 -1.12490
D91 -1.45938 -0.00256 0.00000 -0.03024 -0.03072 -1.49010
D92 -3.14157 -0.00227 0.00000 -0.02094 -0.02120 3.12042
D93 0.00002 -0.00829 0.00000 -0.08327 -0.08380 -0.08378
D94 2.05710 0.00246 0.00000 0.02760 0.02793 2.08503
D95 1.68219 0.00422 0.00000 0.03767 0.03764 1.71983
D96 0.00000 0.00451 0.00000 0.04697 0.04717 0.04717
D97 3.14159 -0.00151 0.00000 -0.01535 -0.01543 3.12615
D98 -0.44072 0.00178 0.00000 0.01439 0.01410 -0.42662
D99 1.07727 0.00474 0.00000 0.04458 0.04474 1.12200
D100 -2.06429 -0.00236 0.00000 -0.02707 -0.02747 -2.09177
D101 -0.06490 -0.00001 0.00000 0.00448 0.00459 -0.06031
D102 1.45309 0.00295 0.00000 0.03467 0.03522 1.48831
D103 -1.68847 -0.00414 0.00000 -0.03698 -0.03699 -1.72546
D104 -1.51800 0.00552 0.00000 0.05434 0.05456 -1.46344
D105 -0.00001 0.00848 0.00000 0.08454 0.08520 0.08518
D106 -3.14157 0.00138 0.00000 0.01288 0.01299 -3.12858
D107 1.62359 -0.00051 0.00000 -0.00798 -0.00805 1.61554
D108 3.14157 0.00245 0.00000 0.02221 0.02258 -3.11903
D109 0.00001 -0.00464 0.00000 -0.04944 -0.04962 -0.04961
Item Value Threshold Converged?
Maximum Force 0.013526 0.000450 NO
RMS Force 0.003455 0.000300 NO
Maximum Displacement 0.071143 0.001800 NO
RMS Displacement 0.012733 0.001200 NO
Predicted change in Energy=-1.216719D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.203722 -0.592927 -1.988773
2 1 0 1.332870 -1.658722 -1.993409
3 1 0 2.094219 0.000201 -2.027562
4 6 0 -0.044481 -0.014787 -2.012942
5 6 0 -1.223846 -0.720240 -1.948635
6 1 0 -1.242172 -1.794132 -1.950279
7 1 0 -2.172905 -0.223685 -1.958964
8 6 0 -1.151546 -0.704880 0.254407
9 1 0 -1.273374 0.361963 0.246069
10 1 0 -2.046310 -1.290936 0.300965
11 6 0 0.092599 -1.291057 0.283971
12 1 0 0.141762 -2.365272 0.310942
13 6 0 1.276982 -0.594120 0.210024
14 1 0 1.303244 0.479471 0.200181
15 1 0 2.222435 -1.097416 0.225261
16 1 0 -0.101146 1.057996 -2.026853
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073601 0.000000
3 H 1.070649 1.825608 0.000000
4 C 1.375806 2.144761 2.138802 0.000000
5 C 2.431236 2.723885 3.396295 1.375756 0.000000
6 H 2.725211 2.578960 3.789077 2.145801 1.074049
7 H 3.396887 3.788268 4.273544 2.139333 1.071162
8 C 3.254487 3.483506 4.029828 2.615855 2.204282
9 H 3.470208 3.986344 4.079333 2.599087 2.447518
10 H 4.036438 4.101009 4.922708 3.315124 2.462284
11 C 2.624376 2.619143 3.319189 2.631248 2.653939
12 H 3.091546 2.688491 3.856961 3.310575 3.110741
13 C 2.200018 2.447778 2.455175 2.650183 3.306034
14 H 2.439562 3.063427 2.412090 2.637909 3.527450
15 H 2.488822 2.455380 2.509266 3.364602 4.092058
16 H 2.104679 3.072145 2.436916 1.074368 2.104447
6 7 8 9 10
6 H 0.000000
7 H 1.825553 0.000000
8 C 2.460757 2.484700 0.000000
9 H 3.077932 2.452409 1.073809 0.000000
10 H 2.442938 2.502465 1.070622 1.825519 0.000000
11 C 2.650768 3.361926 1.375636 2.144713 2.138976
12 H 2.711936 3.885429 2.105409 3.073212 2.437614
13 C 3.528892 4.091877 2.431458 2.723914 3.396777
14 H 4.033967 4.152102 2.726100 2.579704 3.789988
15 H 4.149926 4.985304 3.396863 3.788258 4.273800
16 H 3.072855 2.437110 3.068423 2.650425 3.836650
11 12 13 14 15
11 C 0.000000
12 H 1.075678 0.000000
13 C 1.376210 2.106155 0.000000
14 H 2.146498 3.074715 1.073957 0.000000
15 H 2.139426 2.438032 1.071177 1.825408 0.000000
16 H 3.300832 4.152476 3.103601 2.695678 3.888038
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 0.205007 -1.593996 0.258578
2 1 0 0.424916 -1.455275 1.300219
3 1 0 0.801135 -2.310572 -0.268146
4 6 0 -0.842096 -0.944173 -0.353097
5 6 0 -1.632776 -0.002318 0.263701
6 1 0 -1.524124 0.233585 1.305875
7 1 0 -2.430485 0.485805 -0.258586
8 6 0 -0.205391 1.591532 -0.266465
9 1 0 -0.427848 1.438288 -1.305741
10 1 0 -0.800792 2.315115 0.251373
11 6 0 0.842863 0.949986 0.351561
12 1 0 1.021586 1.164619 1.390346
13 6 0 1.632396 -0.000442 -0.254474
14 1 0 1.522756 -0.249866 -1.293296
15 1 0 2.431153 -0.481208 0.273040
16 1 0 -1.018315 -1.144023 -1.393901
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4694926 4.0603085 2.4887305
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7649742044 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.586045393 A.U. after 13 cycles
Convg = 0.9225D-08 -V/T = 2.0013
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 -0.005199211 0.005093225 0.032351524
2 1 -0.000651729 0.002050256 -0.012679194
3 1 0.000690581 0.000547125 -0.009740666
4 6 -0.000616397 0.001738994 -0.060720085
5 6 0.008231198 0.006079499 0.032825953
6 1 0.000294920 0.002285259 -0.012007945
7 1 -0.000682338 0.000434938 -0.008324165
8 6 0.005444072 -0.005999443 -0.031815838
9 1 0.000583703 -0.002137846 0.012765034
10 1 -0.000688351 -0.000539745 0.009530401
11 6 0.000276984 -0.002375348 0.059918652
12 1 0.000110644 -0.000196093 -0.000032568
13 6 -0.008091198 -0.005640993 -0.033227797
14 1 -0.000293387 -0.002190730 0.013016038
15 1 0.000704393 -0.000329964 0.008160219
16 1 -0.000113883 0.001180864 -0.000019564
-------------------------------------------------------------------
Cartesian Forces: Max 0.060720085 RMS 0.016349249
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.009618053 RMS 0.002169069
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.44D-02 DEPred=-1.22D-02 R= 1.19D+00
SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2296D+00
Trust test= 1.19D+00 RLast= 4.10D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.02465266 RMS(Int)= 0.00238509
Iteration 2 RMS(Cart)= 0.00132653 RMS(Int)= 0.00152828
Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00152828
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152828
Iteration 1 RMS(Cart)= 0.00007265 RMS(Int)= 0.00029130
Iteration 2 RMS(Cart)= 0.00005825 RMS(Int)= 0.00031360
Iteration 3 RMS(Cart)= 0.00004671 RMS(Int)= 0.00035866
Iteration 4 RMS(Cart)= 0.00003745 RMS(Int)= 0.00040676
Iteration 5 RMS(Cart)= 0.00003002 RMS(Int)= 0.00045058
Iteration 6 RMS(Cart)= 0.00002407 RMS(Int)= 0.00048817
Iteration 7 RMS(Cart)= 0.00001930 RMS(Int)= 0.00051955
Iteration 8 RMS(Cart)= 0.00001547 RMS(Int)= 0.00054537
Iteration 9 RMS(Cart)= 0.00001240 RMS(Int)= 0.00056643
Iteration 10 RMS(Cart)= 0.00000995 RMS(Int)= 0.00058352
Iteration 11 RMS(Cart)= 0.00000797 RMS(Int)= 0.00059734
Iteration 12 RMS(Cart)= 0.00000639 RMS(Int)= 0.00060850
Iteration 13 RMS(Cart)= 0.00000512 RMS(Int)= 0.00061749
Iteration 14 RMS(Cart)= 0.00000411 RMS(Int)= 0.00062472
Iteration 15 RMS(Cart)= 0.00000329 RMS(Int)= 0.00063053
Iteration 16 RMS(Cart)= 0.00000264 RMS(Int)= 0.00063521
Iteration 17 RMS(Cart)= 0.00000212 RMS(Int)= 0.00063896
Iteration 18 RMS(Cart)= 0.00000170 RMS(Int)= 0.00064197
Iteration 19 RMS(Cart)= 0.00000136 RMS(Int)= 0.00064439
Iteration 20 RMS(Cart)= 0.00000109 RMS(Int)= 0.00064633
Iteration 21 RMS(Cart)= 0.00000087 RMS(Int)= 0.00064789
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02881 -0.00122 -0.00134 0.00000 -0.00130 2.02751
R2 2.02323 -0.00017 -0.00611 0.00000 -0.00579 2.01744
R3 2.59990 -0.00425 -0.04811 0.00000 -0.04623 2.55366
R4 4.95935 0.00256 0.12305 0.00000 0.12089 5.08025
R5 4.15743 -0.00135 0.00007 0.00000 0.00000 4.15743
R6 4.61010 -0.00058 0.02915 0.00000 0.02699 4.63709
R7 4.70319 0.00167 0.06481 0.00000 0.06332 4.76651
R8 4.94946 0.00353 0.17674 0.00000 0.17420 5.12366
R9 4.62563 -0.00079 0.02434 0.00000 0.02274 4.64837
R10 4.63961 0.00259 0.08284 0.00000 0.08140 4.72100
R11 2.59980 -0.00462 -0.04830 0.00000 -0.04546 2.55434
R12 4.94325 0.00262 0.12609 0.00000 0.12392 5.06717
R13 4.91156 0.00376 0.17905 0.00000 0.17658 5.08814
R14 4.97234 0.00962 0.25187 0.00000 0.24851 5.22085
R15 5.00812 0.00137 0.09152 0.00000 0.08989 5.09801
R16 4.98493 0.00271 0.15127 0.00000 0.14888 5.13381
R17 2.03026 0.00119 0.01651 0.00000 0.01651 2.04677
R18 2.02966 -0.00110 0.00035 0.00000 0.00080 2.03046
R19 2.02420 -0.00011 -0.00417 0.00000 -0.00388 2.02032
R20 4.16549 -0.00135 0.00007 0.00000 0.00000 4.16549
R21 4.62514 -0.00078 0.02274 0.00000 0.02101 4.64615
R22 4.65304 0.00257 0.08246 0.00000 0.08086 4.73391
R23 5.01522 0.00129 0.09100 0.00000 0.08939 5.10460
R24 4.65016 -0.00083 0.02060 0.00000 0.01842 4.66858
R25 5.00923 0.00253 0.14426 0.00000 0.14180 5.15103
R26 4.69540 0.00177 0.06661 0.00000 0.06497 4.76037
R27 2.02920 -0.00114 -0.00056 0.00000 -0.00066 2.02854
R28 2.02318 -0.00014 -0.00621 0.00000 -0.00591 2.01728
R29 2.59958 -0.00438 -0.04875 0.00000 -0.04695 2.55262
R30 2.03274 0.00020 0.00041 0.00000 0.00041 2.03314
R31 2.60066 -0.00441 -0.04659 0.00000 -0.04373 2.55693
R32 2.02949 -0.00133 0.00000 0.00000 0.00054 2.03003
R33 2.02423 -0.00006 -0.00411 0.00000 -0.00380 2.02043
A1 2.03728 -0.00039 -0.02538 0.00000 -0.02805 2.00924
A2 2.12495 0.00087 0.02180 0.00000 0.01744 2.14239
A3 2.02123 0.00022 0.00753 0.00000 0.00619 2.02742
A4 1.32160 0.00053 0.01002 0.00000 0.00995 1.33155
A5 2.11901 -0.00081 -0.00031 0.00000 -0.00496 2.11405
A6 2.13045 0.00077 0.01993 0.00000 0.02006 2.15050
A7 1.32333 0.00201 0.03701 0.00000 0.03733 1.36066
A8 1.37360 0.00201 0.04416 0.00000 0.04394 1.41754
A9 2.06253 0.00207 0.04614 0.00000 0.04686 2.10939
A10 0.87259 -0.00114 -0.01965 0.00000 -0.01978 0.85281
A11 0.86187 -0.00158 -0.02952 0.00000 -0.02888 0.83298
A12 0.75860 -0.00051 -0.01616 0.00000 -0.01627 0.74233
A13 2.16692 -0.00173 -0.00488 0.00000 -0.01250 2.15442
A14 1.83162 -0.00345 -0.06343 0.00000 -0.06375 1.76787
A15 2.06532 -0.00379 -0.07384 0.00000 -0.07327 1.99204
A16 2.05746 0.00071 0.00110 0.00000 -0.00006 2.05740
A17 1.85058 -0.00379 -0.07258 0.00000 -0.07340 1.77718
A18 2.08844 -0.00416 -0.08298 0.00000 -0.08268 2.00576
A19 2.05716 0.00078 0.00049 0.00000 -0.00095 2.05620
A20 0.95979 -0.00267 -0.04374 0.00000 -0.04271 0.91708
A21 1.09106 -0.00276 -0.04312 0.00000 -0.04147 1.04959
A22 1.82588 0.00087 0.00634 0.00000 0.00573 1.83161
A23 0.84494 -0.00208 -0.04499 0.00000 -0.04235 0.80259
A24 1.09100 -0.00275 -0.04391 0.00000 -0.04241 1.04859
A25 1.03004 -0.00270 -0.03694 0.00000 -0.03527 0.99477
A26 1.41170 0.00136 0.01954 0.00000 0.01840 1.43010
A27 0.83914 -0.00195 -0.03987 0.00000 -0.03784 0.80130
A28 2.09252 -0.00010 -0.02092 0.00000 -0.01981 2.07271
A29 1.82910 0.00087 0.00717 0.00000 0.00655 1.83565
A30 1.42095 0.00129 0.01726 0.00000 0.01634 1.43729
A31 2.12616 0.00120 0.02423 0.00000 0.01936 2.14553
A32 2.11926 -0.00091 0.00019 0.00000 -0.00464 2.11461
A33 2.03521 0.00256 0.05838 0.00000 0.05934 2.09455
A34 2.03573 -0.00064 -0.02848 0.00000 -0.03102 2.00472
A35 2.02988 0.00023 0.00597 0.00000 0.00399 2.03387
A36 1.33251 0.00044 0.00793 0.00000 0.00742 1.33993
A37 1.35487 0.00154 0.02905 0.00000 0.02924 1.38411
A38 1.39012 0.00165 0.03701 0.00000 0.03644 1.42656
A39 2.14994 0.00047 0.01428 0.00000 0.01402 2.16396
A40 0.76190 -0.00054 -0.01702 0.00000 -0.01726 0.74463
A41 0.86425 -0.00096 -0.01691 0.00000 -0.01730 0.84696
A42 0.85960 -0.00149 -0.02796 0.00000 -0.02748 0.83212
A43 0.87080 -0.00109 -0.01950 0.00000 -0.01967 0.85113
A44 0.86420 -0.00164 -0.03020 0.00000 -0.02951 0.83469
A45 2.13625 0.00070 0.01923 0.00000 0.01925 2.15550
A46 0.75610 -0.00048 -0.01528 0.00000 -0.01541 0.74069
A47 2.01379 0.00027 0.00771 0.00000 0.00633 2.02012
A48 1.33448 0.00190 0.03671 0.00000 0.03690 1.37138
A49 1.32229 0.00046 0.00849 0.00000 0.00844 1.33072
A50 1.37067 0.00202 0.04424 0.00000 0.04390 1.41457
A51 2.06398 0.00205 0.04588 0.00000 0.04664 2.11062
A52 2.03685 -0.00050 -0.02624 0.00000 -0.02881 2.00804
A53 2.12483 0.00102 0.02157 0.00000 0.01719 2.14202
A54 2.11960 -0.00085 0.00088 0.00000 -0.00358 2.11602
A55 0.95730 -0.00264 -0.04338 0.00000 -0.04240 0.91490
A56 1.08574 -0.00265 -0.04227 0.00000 -0.04074 1.04500
A57 1.82446 -0.00338 -0.06160 0.00000 -0.06203 1.76243
A58 1.84213 0.00080 0.00524 0.00000 0.00462 1.84675
A59 0.84160 -0.00206 -0.04424 0.00000 -0.04164 0.79996
A60 1.08559 -0.00274 -0.04325 0.00000 -0.04176 1.04384
A61 1.02268 -0.00263 -0.03595 0.00000 -0.03436 0.98832
A62 2.05941 -0.00375 -0.07267 0.00000 -0.07215 1.98727
A63 1.43031 0.00129 0.01833 0.00000 0.01718 1.44749
A64 0.83665 -0.00190 -0.03945 0.00000 -0.03747 0.79919
A65 2.10442 -0.00014 -0.02118 0.00000 -0.02010 2.08432
A66 1.83232 0.00090 0.00768 0.00000 0.00710 1.83943
A67 1.84707 -0.00381 -0.07275 0.00000 -0.07352 1.77355
A68 1.42490 0.00127 0.01745 0.00000 0.01653 1.44143
A69 2.07622 -0.00405 -0.08170 0.00000 -0.08142 1.99480
A70 2.05715 0.00075 0.00049 0.00000 -0.00065 2.05650
A71 2.16688 -0.00179 -0.00497 0.00000 -0.01252 2.15436
A72 2.05753 0.00079 0.00124 0.00000 -0.00012 2.05741
A73 0.76307 -0.00053 -0.01711 0.00000 -0.01735 0.74573
A74 0.86505 -0.00099 -0.01706 0.00000 -0.01739 0.84766
A75 2.01083 0.00040 0.00994 0.00000 0.00802 2.01885
A76 1.35748 0.00155 0.02899 0.00000 0.02917 1.38665
A77 0.86137 -0.00148 -0.02831 0.00000 -0.02784 0.83352
A78 2.04657 0.00251 0.05711 0.00000 0.05792 2.10449
A79 1.30935 0.00067 0.01204 0.00000 0.01162 1.32097
A80 1.40291 0.00158 0.03607 0.00000 0.03560 1.43851
A81 2.15886 0.00044 0.01355 0.00000 0.01336 2.17221
A82 2.12678 0.00111 0.02547 0.00000 0.02032 2.14710
A83 2.11870 -0.00095 -0.00094 0.00000 -0.00578 2.11291
A84 2.03559 -0.00052 -0.02876 0.00000 -0.03150 2.00409
D1 0.08442 0.00692 0.16880 0.00000 0.17147 0.25589
D2 1.14020 0.00319 0.08029 0.00000 0.08102 1.22121
D3 1.51034 0.00223 0.05956 0.00000 0.06255 1.57289
D4 -3.12029 0.00219 0.04257 0.00000 0.04403 -3.07625
D5 -3.12633 0.00099 0.03053 0.00000 0.03081 -3.09553
D6 -2.07056 -0.00275 -0.05799 0.00000 -0.05965 -2.13020
D7 -1.70041 -0.00371 -0.07872 0.00000 -0.07812 -1.77853
D8 -0.04786 -0.00374 -0.09570 0.00000 -0.09663 -0.14449
D9 -1.48883 0.00448 0.11680 0.00000 0.11778 -1.37105
D10 -0.43305 0.00075 0.02829 0.00000 0.02733 -0.40572
D11 -0.06290 -0.00021 0.00756 0.00000 0.00886 -0.05405
D12 1.58965 -0.00024 -0.00942 0.00000 -0.00966 1.58000
D13 2.53324 0.00043 0.00777 0.00000 0.00809 2.54133
D14 2.98874 0.00072 0.00735 0.00000 0.00814 2.99689
D15 2.05542 0.00099 0.03528 0.00000 0.03505 2.09047
D16 -2.04642 0.00051 0.00566 0.00000 0.00588 -2.04054
D17 2.08934 -0.00037 0.00746 0.00000 0.00785 2.09719
D18 2.54485 -0.00009 0.00704 0.00000 0.00790 2.55275
D19 1.61152 0.00019 0.03497 0.00000 0.03481 1.64633
D20 -2.49032 -0.00029 0.00535 0.00000 0.00564 -2.48468
D21 3.10329 0.00020 0.00783 0.00000 0.00818 3.11147
D22 -2.72439 0.00048 0.00740 0.00000 0.00823 -2.71616
D23 2.62547 0.00076 0.03534 0.00000 0.03514 2.66061
D24 -1.47637 0.00028 0.00571 0.00000 0.00597 -1.47040
D25 -1.01742 0.00123 0.00711 0.00000 0.00537 -1.01205
D26 -0.08387 -0.00698 -0.16771 0.00000 -0.17086 -0.25473
D27 3.12848 -0.00093 -0.02626 0.00000 -0.02648 3.10200
D28 1.48708 -0.00423 -0.11083 0.00000 -0.11174 1.37533
D29 -1.12194 -0.00349 -0.08685 0.00000 -0.08762 -1.20956
D30 2.09041 0.00257 0.05460 0.00000 0.05676 2.14717
D31 0.44900 -0.00073 -0.02998 0.00000 -0.02850 0.42050
D32 -1.48460 -0.00256 -0.06837 0.00000 -0.07126 -1.55586
D33 1.72775 0.00350 0.07308 0.00000 0.07312 1.80087
D34 0.08634 0.00020 -0.01149 0.00000 -0.01214 0.07421
D35 3.12083 -0.00226 -0.04150 0.00000 -0.04354 3.07729
D36 0.04999 0.00380 0.09995 0.00000 0.10084 0.15083
D37 -1.59141 0.00050 0.01537 0.00000 0.01558 -1.57583
D38 -1.61041 -0.00020 -0.03314 0.00000 -0.03304 -1.64346
D39 -2.62068 -0.00080 -0.03493 0.00000 -0.03481 -2.65549
D40 -2.06823 -0.00103 -0.03549 0.00000 -0.03523 -2.10346
D41 -2.07661 0.00033 -0.00759 0.00000 -0.00817 -2.08478
D42 -3.08688 -0.00027 -0.00938 0.00000 -0.00994 -3.09682
D43 -2.53442 -0.00050 -0.00994 0.00000 -0.01036 -2.54478
D44 -2.53146 0.00008 -0.00698 0.00000 -0.00799 -2.53944
D45 2.74146 -0.00053 -0.00878 0.00000 -0.00975 2.73171
D46 -2.98927 -0.00075 -0.00934 0.00000 -0.01017 -2.99944
D47 2.49567 0.00028 -0.00499 0.00000 -0.00532 2.49035
D48 1.48540 -0.00032 -0.00679 0.00000 -0.00709 1.47831
D49 2.03786 -0.00055 -0.00735 0.00000 -0.00751 2.03035
D50 -3.13726 0.00000 -0.00039 0.00000 -0.00044 -3.13771
D51 1.71049 0.00099 -0.00929 0.00000 -0.01049 1.70000
D52 2.41709 0.00059 -0.00149 0.00000 -0.00238 2.41471
D53 -1.69497 -0.00104 0.00805 0.00000 0.00922 -1.68575
D54 -3.13041 -0.00004 -0.00085 0.00000 -0.00082 -3.13123
D55 -2.42380 -0.00044 0.00695 0.00000 0.00729 -2.41652
D56 -2.42136 -0.00057 0.00149 0.00000 0.00235 -2.41901
D57 2.42639 0.00043 -0.00740 0.00000 -0.00770 2.41870
D58 3.13300 0.00003 0.00039 0.00000 0.00041 3.13341
D59 1.59505 0.00040 0.04099 0.00000 0.04048 1.63553
D60 2.61916 0.00084 0.03871 0.00000 0.03797 2.65713
D61 2.04036 0.00119 0.04231 0.00000 0.04186 2.08222
D62 2.07848 -0.00025 0.01047 0.00000 0.01109 2.08957
D63 3.10258 0.00019 0.00818 0.00000 0.00858 3.11117
D64 2.52378 0.00054 0.01179 0.00000 0.01247 2.53626
D65 2.54050 -0.00007 0.00663 0.00000 0.00788 2.54838
D66 -2.71857 0.00037 0.00435 0.00000 0.00538 -2.71320
D67 2.98581 0.00072 0.00795 0.00000 0.00926 2.99507
D68 -2.49993 -0.00022 0.00603 0.00000 0.00626 -2.49367
D69 -1.47582 0.00022 0.00374 0.00000 0.00376 -1.47207
D70 -2.05463 0.00057 0.00735 0.00000 0.00765 -2.04698
D71 1.01483 -0.00099 -0.00303 0.00000 -0.00075 1.01408
D72 1.96348 0.00151 0.00764 0.00000 0.00621 1.96969
D73 -2.52566 -0.00057 -0.01250 0.00000 -0.01332 -2.53899
D74 -2.98703 -0.00075 -0.00863 0.00000 -0.01005 -2.99709
D75 2.03528 -0.00052 -0.00682 0.00000 -0.00714 2.02814
D76 -2.05939 -0.00113 -0.04081 0.00000 -0.04038 -2.09977
D77 -2.06271 0.00016 -0.01233 0.00000 -0.01308 -2.07579
D78 -2.52408 -0.00002 -0.00845 0.00000 -0.00981 -2.53389
D79 2.49823 0.00021 -0.00665 0.00000 -0.00689 2.49134
D80 -1.59644 -0.00040 -0.04064 0.00000 -0.04013 -1.63657
D81 -3.08640 -0.00026 -0.00993 0.00000 -0.01046 -3.09686
D82 2.73541 -0.00044 -0.00606 0.00000 -0.00719 2.72822
D83 1.47454 -0.00021 -0.00425 0.00000 -0.00427 1.47027
D84 -2.62013 -0.00082 -0.03824 0.00000 -0.03752 -2.65764
D85 -1.97634 -0.00110 0.00054 0.00000 0.00228 -1.97406
D86 0.45007 -0.00079 -0.03097 0.00000 -0.03011 0.41996
D87 0.08487 0.00012 -0.01155 0.00000 -0.01273 0.07214
D88 -1.58779 0.00022 0.00750 0.00000 0.00762 -1.58017
D89 1.49119 -0.00446 -0.11770 0.00000 -0.11869 1.37250
D90 -1.12490 -0.00321 -0.08086 0.00000 -0.08157 -1.20647
D91 -1.49010 -0.00230 -0.06144 0.00000 -0.06419 -1.55429
D92 3.12042 -0.00220 -0.04239 0.00000 -0.04383 3.07659
D93 -0.08378 -0.00688 -0.16760 0.00000 -0.17015 -0.25393
D94 2.08503 0.00268 0.05586 0.00000 0.05761 2.14263
D95 1.71983 0.00359 0.07529 0.00000 0.07499 1.79482
D96 0.04717 0.00370 0.09433 0.00000 0.09534 0.14251
D97 3.12615 -0.00099 -0.03087 0.00000 -0.03098 3.09517
D98 -0.42662 0.00062 0.02820 0.00000 0.02663 -0.39999
D99 1.12200 0.00356 0.08947 0.00000 0.09034 1.21234
D100 -2.09177 -0.00256 -0.05494 0.00000 -0.05700 -2.14877
D101 -0.06031 -0.00032 0.00917 0.00000 0.00984 -0.05046
D102 1.48831 0.00263 0.07044 0.00000 0.07356 1.56187
D103 -1.72546 -0.00350 -0.07397 0.00000 -0.07379 -1.79925
D104 -1.46344 0.00410 0.10913 0.00000 0.10994 -1.35349
D105 0.08518 0.00704 0.17040 0.00000 0.17365 0.25884
D106 -3.12858 0.00092 0.02598 0.00000 0.02631 -3.10228
D107 1.61554 -0.00059 -0.01610 0.00000 -0.01645 1.59908
D108 -3.11903 0.00236 0.04517 0.00000 0.04726 -3.07177
D109 -0.04961 -0.00377 -0.09925 0.00000 -0.10009 -0.14970
Item Value Threshold Converged?
Maximum Force 0.010078 0.000450 NO
RMS Force 0.002160 0.000300 NO
Maximum Displacement 0.140102 0.001800 NO
RMS Displacement 0.025336 0.001200 NO
Predicted change in Energy=-1.595250D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.182185 -0.575374 -1.992488
2 1 0 1.334810 -1.636741 -2.029214
3 1 0 2.069771 0.013027 -2.068068
4 6 0 -0.041288 -0.009114 -2.085142
5 6 0 -1.194468 -0.700206 -1.944963
6 1 0 -1.239851 -1.773264 -1.976331
7 1 0 -2.142847 -0.208708 -1.989712
8 6 0 -1.130154 -0.725371 0.258236
9 1 0 -1.276021 0.337858 0.282293
10 1 0 -2.022157 -1.305983 0.340506
11 6 0 0.089601 -1.297576 0.355257
12 1 0 0.139562 -2.371932 0.383693
13 6 0 1.247758 -0.614018 0.206212
14 1 0 1.301598 0.458620 0.229659
15 1 0 2.192539 -1.112095 0.255457
16 1 0 -0.098985 1.072335 -2.100992
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072914 0.000000
3 H 1.067585 1.806492 0.000000
4 C 1.351340 2.132122 2.111244 0.000000
5 C 2.380404 2.698415 3.343518 1.351697 0.000000
6 H 2.702121 2.578821 3.762027 2.135561 1.074475
7 H 3.345189 3.759646 4.219177 2.113172 1.069109
8 C 3.230351 3.484117 4.024480 2.681432 2.204281
9 H 3.471513 4.007312 4.101712 2.692528 2.458638
10 H 4.030442 4.122403 4.927971 3.389614 2.505076
11 C 2.688350 2.711325 3.392825 2.762755 2.701240
12 H 3.156092 2.791279 3.927450 3.422099 3.161794
13 C 2.200018 2.459811 2.498248 2.697750 3.255680
14 H 2.453842 3.081258 2.463371 2.716694 3.507450
15 H 2.522329 2.496132 2.584519 3.418326 4.059965
16 H 2.090003 3.065945 2.413860 1.083103 2.089577
6 7 8 9 10
6 H 0.000000
7 H 1.806492 0.000000
8 C 2.470507 2.519079 0.000000
9 H 3.091848 2.492414 1.073458 0.000000
10 H 2.489596 2.578468 1.067497 1.806189 0.000000
11 C 2.725808 3.415895 1.350789 2.131875 2.111826
12 H 2.798374 3.939794 2.083045 3.058941 2.410631
13 C 3.506501 4.059872 2.381086 2.698392 3.345026
14 H 4.038151 4.151522 2.704823 2.580984 3.764766
15 H 4.147207 4.965125 3.345123 3.759520 4.220011
16 H 3.068314 2.414711 3.140225 2.757702 3.913554
11 12 13 14 15
11 C 0.000000
12 H 1.075893 0.000000
13 C 1.353068 2.085631 0.000000
14 H 2.137507 3.063671 1.074245 0.000000
15 H 2.113460 2.412125 1.069166 1.805986 0.000000
16 H 3.418363 4.253650 3.159224 2.787510 3.946602
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -0.957746 -1.275759 0.255222
2 1 0 -0.717662 -1.353206 1.298057
3 1 0 -1.062078 -2.207041 -0.256213
4 6 0 -1.336107 -0.114740 -0.323569
5 6 0 -1.177880 1.094440 0.259467
6 1 0 -0.954479 1.214712 1.303556
7 1 0 -1.457812 1.993526 -0.246772
8 6 0 0.956462 1.274613 -0.261092
9 1 0 0.704578 1.343833 -1.302281
10 1 0 1.064800 2.210437 0.240948
11 6 0 1.339998 0.118196 0.322202
12 1 0 1.633140 0.150625 1.356881
13 6 0 1.175679 -1.096339 -0.251120
14 1 0 0.945810 -1.225833 -1.292462
15 1 0 1.461079 -1.990882 0.260209
16 1 0 -1.619815 -0.138639 -1.368582
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6328481 3.9039059 2.4575232
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 232.0481957322 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.601897260 A.U. after 14 cycles
Convg = 0.4562D-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 0.024559236 -0.008377938 0.026942796
2 1 -0.002897905 0.000735414 -0.008876968
3 1 0.003458271 0.002339433 -0.006756161
4 6 -0.002587203 0.024596620 -0.032897765
5 6 -0.021458500 -0.010540557 0.026920439
6 1 0.003036426 0.002049975 -0.008437770
7 1 -0.002816124 0.001779423 -0.005444433
8 6 -0.024287990 0.008781216 -0.026207211
9 1 0.002875177 -0.001111316 0.008898293
10 1 -0.003433633 -0.002498175 0.006596525
11 6 0.002245912 -0.019422610 0.032425507
12 1 0.000280506 -0.000452268 0.001737760
13 6 0.021120513 0.010414250 -0.027623817
14 1 -0.003150220 -0.001905167 0.009168930
15 1 0.002841924 -0.001732377 0.005313491
16 1 0.000213610 -0.004655922 -0.001759616
-------------------------------------------------------------------
Cartesian Forces: Max 0.032897765 RMS 0.013758395
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.015334474 RMS 0.002975772
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
ITU= 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01503 0.01923 0.01939 0.02757 0.02993
Eigenvalues --- 0.03535 0.03888 0.03943 0.04014 0.04145
Eigenvalues --- 0.04623 0.04782 0.05033 0.05125 0.05328
Eigenvalues --- 0.05826 0.06053 0.06130 0.06400 0.06450
Eigenvalues --- 0.07053 0.07834 0.09180 0.09424 0.09921
Eigenvalues --- 0.10641 0.25836 0.26035 0.26441 0.26724
Eigenvalues --- 0.27916 0.28583 0.29763 0.29786 0.32074
Eigenvalues --- 0.32651 0.32739 0.36530 0.37010 0.39750
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-1.22400816D-02 EMin= 1.50307980D-02
Quartic linear search produced a step of 0.40144.
Iteration 1 RMS(Cart)= 0.02024633 RMS(Int)= 0.00111785
Iteration 2 RMS(Cart)= 0.00050333 RMS(Int)= 0.00092339
Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00092339
Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00002406
Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00002593
Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002968
Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00003365
Iteration 5 RMS(Cart)= 0.00000248 RMS(Int)= 0.00003725
Iteration 6 RMS(Cart)= 0.00000198 RMS(Int)= 0.00004031
Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00004286
Iteration 8 RMS(Cart)= 0.00000126 RMS(Int)= 0.00004494
Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00004663
Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00004799
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02751 -0.00110 -0.00052 -0.00249 -0.00337 2.02414
R2 2.01744 0.00438 -0.00232 0.01121 0.00907 2.02651
R3 2.55366 0.01523 -0.01856 0.05408 0.03595 2.58961
R4 5.08025 0.00576 0.04853 0.07396 0.12178 5.20202
R5 4.15743 -0.00453 0.00000 0.00000 -0.00001 4.15742
R6 4.63709 -0.00073 0.01083 0.02495 0.03553 4.67262
R7 4.76651 -0.00134 0.02542 0.02563 0.05055 4.81706
R8 5.12366 0.00421 0.06993 0.08621 0.15662 5.28028
R9 4.64837 -0.00061 0.00913 0.02515 0.03401 4.68238
R10 4.72100 -0.00047 0.03268 0.03549 0.06775 4.78875
R11 2.55434 0.01462 -0.01825 0.05126 0.03402 2.58836
R12 5.06717 0.00574 0.04975 0.07479 0.12382 5.19100
R13 5.08814 0.00440 0.07089 0.08772 0.15907 5.24721
R14 5.22085 0.00549 0.09976 0.10511 0.20505 5.42590
R15 5.09801 0.00564 0.03609 0.06832 0.10370 5.20171
R16 5.13381 0.00385 0.05977 0.07869 0.13914 5.27294
R17 2.04677 -0.00463 0.00663 -0.01312 -0.00649 2.04028
R18 2.03046 -0.00157 0.00032 -0.00478 -0.00469 2.02577
R19 2.02032 0.00389 -0.00156 0.00881 0.00741 2.02774
R20 4.16549 -0.00460 0.00000 0.00000 0.00000 4.16549
R21 4.64615 -0.00040 0.00844 0.02490 0.03296 4.67912
R22 4.73391 -0.00061 0.03246 0.03448 0.06648 4.80039
R23 5.10460 0.00559 0.03588 0.06809 0.10332 5.20792
R24 4.66858 -0.00068 0.00740 0.02152 0.02862 4.69721
R25 5.15103 0.00383 0.05693 0.07572 0.13324 5.28427
R26 4.76037 -0.00136 0.02608 0.02661 0.05214 4.81250
R27 2.02854 -0.00127 -0.00027 -0.00333 -0.00403 2.02451
R28 2.01728 0.00454 -0.00237 0.01145 0.00924 2.02652
R29 2.55262 0.01533 -0.01885 0.05415 0.03570 2.58832
R30 2.03314 0.00051 0.00016 0.00157 0.00173 2.03487
R31 2.55693 0.01435 -0.01756 0.05068 0.03409 2.59102
R32 2.03003 -0.00173 0.00022 -0.00465 -0.00458 2.02545
R33 2.02043 0.00390 -0.00153 0.00891 0.00757 2.02800
A1 2.00924 0.00345 -0.01126 0.00841 -0.00497 2.00427
A2 2.14239 -0.00478 0.00700 -0.02132 -0.01751 2.12487
A3 2.02742 0.00257 0.00248 0.01313 0.01534 2.04276
A4 1.33155 0.00287 0.00399 0.01893 0.02333 1.35488
A5 2.11405 0.00068 -0.00199 0.00306 -0.00204 2.11200
A6 2.15050 0.00341 0.00805 0.01873 0.02647 2.17698
A7 1.36066 0.00252 0.01499 0.02360 0.03891 1.39958
A8 1.41754 0.00022 0.01764 0.01478 0.03239 1.44993
A9 2.10939 0.00131 0.01881 0.01670 0.03548 2.14487
A10 0.85281 0.00081 -0.00794 -0.00633 -0.01486 0.83796
A11 0.83298 0.00326 -0.01160 0.00287 -0.00890 0.82408
A12 0.74233 0.00150 -0.00653 -0.00092 -0.00782 0.73451
A13 2.15442 0.00117 -0.00502 0.00565 -0.00440 2.15003
A14 1.76787 0.00172 -0.02559 -0.00992 -0.03570 1.73217
A15 1.99204 -0.00022 -0.02941 -0.02309 -0.05224 1.93981
A16 2.05740 -0.00071 -0.00002 -0.00606 -0.00666 2.05074
A17 1.77718 0.00144 -0.02947 -0.01262 -0.04244 1.73474
A18 2.00576 -0.00057 -0.03319 -0.02669 -0.05970 1.94606
A19 2.05620 -0.00074 -0.00038 -0.00596 -0.00704 2.04916
A20 0.91708 0.00493 -0.01715 0.00766 -0.00974 0.90734
A21 1.04959 0.00280 -0.01665 -0.00315 -0.01971 1.02988
A22 1.83161 0.00037 0.00230 0.00464 0.00653 1.83814
A23 0.80259 0.00079 -0.01700 -0.01089 -0.02703 0.77556
A24 1.04859 0.00294 -0.01703 -0.00209 -0.01908 1.02951
A25 0.99477 0.00166 -0.01416 -0.00724 -0.02132 0.97345
A26 1.43010 0.00092 0.00739 0.01137 0.01813 1.44824
A27 0.80130 0.00053 -0.01519 -0.01150 -0.02611 0.77520
A28 2.07271 0.00138 -0.00795 0.00074 -0.00706 2.06565
A29 1.83565 0.00050 0.00263 0.00506 0.00727 1.84292
A30 1.43729 0.00109 0.00656 0.01116 0.01722 1.45452
A31 2.14553 -0.00495 0.00777 -0.02281 -0.01851 2.12702
A32 2.11461 0.00058 -0.00186 0.00294 -0.00210 2.11251
A33 2.09455 0.00172 0.02382 0.02038 0.04426 2.13881
A34 2.00472 0.00367 -0.01245 0.01004 -0.00434 2.00037
A35 2.03387 0.00270 0.00160 0.01176 0.01299 2.04686
A36 1.33993 0.00302 0.00298 0.01803 0.02133 1.36126
A37 1.38411 0.00204 0.01174 0.01826 0.03028 1.41438
A38 1.42656 -0.00013 0.01463 0.01139 0.02581 1.45237
A39 2.16396 0.00329 0.00563 0.01600 0.02119 2.18516
A40 0.74463 0.00159 -0.00693 -0.00133 -0.00867 0.73597
A41 0.84696 0.00112 -0.00694 -0.00408 -0.01167 0.83528
A42 0.83212 0.00353 -0.01103 0.00384 -0.00738 0.82474
A43 0.85113 0.00090 -0.00790 -0.00593 -0.01445 0.83668
A44 0.83469 0.00332 -0.01185 0.00285 -0.00915 0.82555
A45 2.15550 0.00340 0.00773 0.01826 0.02562 2.18113
A46 0.74069 0.00153 -0.00619 -0.00073 -0.00728 0.73341
A47 2.02012 0.00271 0.00254 0.01313 0.01537 2.03549
A48 1.37138 0.00239 0.01481 0.02242 0.03753 1.40891
A49 1.33072 0.00305 0.00339 0.01856 0.02236 1.35308
A50 1.41457 0.00016 0.01762 0.01475 0.03227 1.44684
A51 2.11062 0.00130 0.01872 0.01649 0.03521 2.14584
A52 2.00804 0.00350 -0.01157 0.00844 -0.00516 2.00288
A53 2.14202 -0.00477 0.00690 -0.02046 -0.01676 2.12526
A54 2.11602 0.00061 -0.00144 0.00242 -0.00200 2.11402
A55 0.91490 0.00497 -0.01702 0.00808 -0.00923 0.90567
A56 1.04500 0.00287 -0.01635 -0.00222 -0.01857 1.02644
A57 1.76243 0.00170 -0.02490 -0.00943 -0.03458 1.72785
A58 1.84675 0.00035 0.00185 0.00386 0.00532 1.85207
A59 0.79996 0.00082 -0.01672 -0.01071 -0.02660 0.77336
A60 1.04384 0.00300 -0.01676 -0.00160 -0.01834 1.02550
A61 0.98832 0.00174 -0.01379 -0.00631 -0.02008 0.96824
A62 1.98727 -0.00018 -0.02896 -0.02251 -0.05125 1.93602
A63 1.44749 0.00085 0.00690 0.01025 0.01655 1.46404
A64 0.79919 0.00061 -0.01504 -0.01109 -0.02558 0.77360
A65 2.08432 0.00134 -0.00807 0.00027 -0.00765 2.07667
A66 1.83943 0.00043 0.00285 0.00522 0.00768 1.84711
A67 1.77355 0.00155 -0.02951 -0.01225 -0.04212 1.73143
A68 1.44143 0.00101 0.00663 0.01144 0.01759 1.45902
A69 1.99480 -0.00042 -0.03269 -0.02545 -0.05801 1.93678
A70 2.05650 -0.00065 -0.00026 -0.00492 -0.00574 2.05076
A71 2.15436 0.00112 -0.00502 0.00487 -0.00510 2.14926
A72 2.05741 -0.00074 -0.00005 -0.00617 -0.00689 2.05052
A73 0.74573 0.00158 -0.00696 -0.00133 -0.00871 0.73701
A74 0.84766 0.00115 -0.00698 -0.00417 -0.01178 0.83588
A75 2.01885 0.00277 0.00322 0.01393 0.01681 2.03566
A76 1.38665 0.00198 0.01171 0.01812 0.03009 1.41674
A77 0.83352 0.00349 -0.01118 0.00382 -0.00756 0.82596
A78 2.10449 0.00169 0.02325 0.01990 0.04318 2.14767
A79 1.32097 0.00302 0.00466 0.02015 0.02519 1.34615
A80 1.43851 -0.00017 0.01429 0.01043 0.02457 1.46308
A81 2.17221 0.00323 0.00536 0.01535 0.02030 2.19252
A82 2.14710 -0.00494 0.00816 -0.02290 -0.01841 2.12869
A83 2.11291 0.00060 -0.00232 0.00281 -0.00268 2.11024
A84 2.00409 0.00364 -0.01264 0.00986 -0.00489 1.99921
D1 0.25589 0.00342 0.06883 0.06579 0.13409 0.38998
D2 1.22121 0.00033 0.03252 0.02913 0.06106 1.28227
D3 1.57289 0.00093 0.02511 0.02727 0.05264 1.62552
D4 -3.07625 0.00160 0.01768 0.02543 0.04295 -3.03331
D5 -3.09553 -0.00001 0.01237 0.00850 0.02058 -3.07495
D6 -2.13020 -0.00310 -0.02394 -0.02817 -0.05245 -2.18265
D7 -1.77853 -0.00249 -0.03136 -0.03003 -0.06087 -1.83940
D8 -0.14449 -0.00182 -0.03879 -0.03187 -0.07056 -0.21505
D9 -1.37105 0.00169 0.04728 0.04250 0.08994 -1.28110
D10 -0.40572 -0.00140 0.01097 0.00583 0.01691 -0.38881
D11 -0.05405 -0.00079 0.00356 0.00397 0.00849 -0.04556
D12 1.58000 -0.00012 -0.00388 0.00213 -0.00120 1.57880
D13 2.54133 -0.00078 0.00325 -0.00104 0.00259 2.54391
D14 2.99689 -0.00202 0.00327 -0.00631 -0.00242 2.99446
D15 2.09047 0.00022 0.01407 0.01254 0.02672 2.11719
D16 -2.04054 0.00043 0.00236 0.00425 0.00675 -2.03379
D17 2.09719 -0.00098 0.00315 -0.00115 0.00238 2.09956
D18 2.55275 -0.00222 0.00317 -0.00642 -0.00263 2.55011
D19 1.64633 0.00002 0.01397 0.01244 0.02651 1.67284
D20 -2.48468 0.00023 0.00226 0.00414 0.00654 -2.47814
D21 3.11147 -0.00078 0.00328 -0.00046 0.00321 3.11469
D22 -2.71616 -0.00202 0.00330 -0.00572 -0.00180 -2.71795
D23 2.66061 0.00022 0.01411 0.01313 0.02735 2.68796
D24 -1.47040 0.00043 0.00240 0.00484 0.00738 -1.46302
D25 -1.01205 0.00403 0.00216 0.01737 0.01850 -0.99354
D26 -0.25473 -0.00358 -0.06859 -0.06484 -0.13297 -0.38770
D27 3.10200 0.00003 -0.01063 -0.00908 -0.01944 3.08256
D28 1.37533 -0.00141 -0.04486 -0.04080 -0.08585 1.28949
D29 -1.20956 -0.00052 -0.03518 -0.02959 -0.06395 -1.27352
D30 2.14717 0.00308 0.02279 0.02617 0.04958 2.19674
D31 0.42050 0.00165 -0.01144 -0.00556 -0.01683 0.40367
D32 -1.55586 -0.00112 -0.02861 -0.02879 -0.05733 -1.61319
D33 1.80087 0.00249 0.02936 0.02696 0.05620 1.85707
D34 0.07421 0.00105 -0.00487 -0.00476 -0.01021 0.06400
D35 3.07729 -0.00176 -0.01748 -0.02449 -0.04194 3.03535
D36 0.15083 0.00184 0.04048 0.03127 0.07159 0.22242
D37 -1.57583 0.00041 0.00626 -0.00046 0.00518 -1.57065
D38 -1.64346 -0.00007 -0.01326 -0.01315 -0.02655 -1.67000
D39 -2.65549 -0.00023 -0.01397 -0.01386 -0.02800 -2.68349
D40 -2.10346 -0.00019 -0.01414 -0.01230 -0.02655 -2.13001
D41 -2.08478 0.00097 -0.00328 0.00042 -0.00331 -2.08809
D42 -3.09682 0.00081 -0.00399 -0.00029 -0.00477 -3.10158
D43 -2.54478 0.00086 -0.00416 0.00127 -0.00332 -2.54810
D44 -2.53944 0.00220 -0.00321 0.00536 0.00150 -2.53794
D45 2.73171 0.00204 -0.00391 0.00464 0.00004 2.73175
D46 -2.99944 0.00209 -0.00408 0.00620 0.00149 -2.99795
D47 2.49035 -0.00020 -0.00214 -0.00385 -0.00612 2.48422
D48 1.47831 -0.00037 -0.00285 -0.00456 -0.00758 1.47073
D49 2.03035 -0.00032 -0.00301 -0.00301 -0.00613 2.02422
D50 -3.13771 0.00000 -0.00018 -0.00017 -0.00035 -3.13806
D51 1.70000 -0.00162 -0.00421 -0.00853 -0.01308 1.68691
D52 2.41471 -0.00081 -0.00095 -0.00334 -0.00458 2.41013
D53 -1.68575 0.00156 0.00370 0.00722 0.01128 -1.67448
D54 -3.13123 -0.00005 -0.00033 -0.00114 -0.00146 -3.13269
D55 -2.41652 0.00076 0.00293 0.00405 0.00705 -2.40947
D56 -2.41901 0.00084 0.00094 0.00429 0.00552 -2.41349
D57 2.41870 -0.00077 -0.00309 -0.00407 -0.00721 2.41149
D58 3.13341 0.00003 0.00017 0.00112 0.00129 3.13470
D59 1.63553 0.00027 0.01625 0.01595 0.03216 1.66769
D60 2.65713 0.00026 0.01524 0.01440 0.02948 2.68661
D61 2.08222 0.00028 0.01680 0.01498 0.03180 2.11402
D62 2.08957 -0.00063 0.00445 0.00211 0.00705 2.09662
D63 3.11117 -0.00064 0.00345 0.00056 0.00437 3.11554
D64 2.53626 -0.00062 0.00501 0.00113 0.00669 2.54295
D65 2.54838 -0.00190 0.00316 -0.00407 -0.00006 2.54832
D66 -2.71320 -0.00191 0.00216 -0.00562 -0.00274 -2.71594
D67 2.99507 -0.00188 0.00372 -0.00504 -0.00042 2.99465
D68 -2.49367 0.00032 0.00251 0.00560 0.00825 -2.48542
D69 -1.47207 0.00032 0.00151 0.00405 0.00557 -1.46650
D70 -2.04698 0.00034 0.00307 0.00463 0.00789 -2.03909
D71 1.01408 -0.00405 -0.00030 -0.01764 -0.01659 0.99749
D72 1.96969 0.00316 0.00249 0.01340 0.01493 1.98462
D73 -2.53899 0.00071 -0.00535 -0.00049 -0.00645 -2.54543
D74 -2.99709 0.00196 -0.00404 0.00552 0.00054 -2.99655
D75 2.02814 -0.00024 -0.00286 -0.00289 -0.00597 2.02218
D76 -2.09977 -0.00016 -0.01621 -0.01329 -0.02956 -2.12933
D77 -2.07579 0.00066 -0.00525 -0.00249 -0.00826 -2.08405
D78 -2.53389 0.00191 -0.00394 0.00352 -0.00127 -2.53516
D79 2.49134 -0.00029 -0.00277 -0.00489 -0.00778 2.48357
D80 -1.63657 -0.00021 -0.01611 -0.01529 -0.03137 -1.66794
D81 -3.09686 0.00067 -0.00420 -0.00089 -0.00550 -3.10237
D82 2.72822 0.00192 -0.00289 0.00512 0.00149 2.72971
D83 1.47027 -0.00028 -0.00172 -0.00329 -0.00502 1.46525
D84 -2.65764 -0.00020 -0.01506 -0.01369 -0.02861 -2.68626
D85 -1.97406 -0.00318 0.00092 -0.01377 -0.01160 -1.98565
D86 0.41996 0.00152 -0.01209 -0.00571 -0.01797 0.40198
D87 0.07214 0.00089 -0.00511 -0.00438 -0.01038 0.06176
D88 -1.58017 0.00026 0.00306 -0.00187 0.00064 -1.57954
D89 1.37250 -0.00151 -0.04765 -0.04159 -0.08939 1.28311
D90 -1.20647 -0.00043 -0.03274 -0.02889 -0.06109 -1.26756
D91 -1.55429 -0.00107 -0.02577 -0.02756 -0.05350 -1.60778
D92 3.07659 -0.00170 -0.01760 -0.02504 -0.04248 3.03410
D93 -0.25393 -0.00347 -0.06831 -0.06477 -0.13251 -0.38644
D94 2.14263 0.00310 0.02313 0.02770 0.05117 2.19380
D95 1.79482 0.00246 0.03010 0.02904 0.05876 1.85358
D96 0.14251 0.00183 0.03827 0.03155 0.06977 0.21228
D97 3.09517 0.00006 -0.01244 -0.00817 -0.02025 3.07492
D98 -0.39999 -0.00161 0.01069 0.00440 0.01486 -0.38513
D99 1.21234 0.00052 0.03627 0.03076 0.06624 1.27859
D100 -2.14877 -0.00302 -0.02288 -0.02613 -0.04959 -2.19836
D101 -0.05046 -0.00103 0.00395 0.00297 0.00753 -0.04293
D102 1.56187 0.00110 0.02953 0.02932 0.05891 1.62078
D103 -1.79925 -0.00244 -0.02962 -0.02756 -0.05692 -1.85616
D104 -1.35349 0.00138 0.04414 0.03925 0.08346 -1.27003
D105 0.25884 0.00351 0.06971 0.06560 0.13484 0.39368
D106 -3.10228 -0.00003 0.01056 0.00872 0.01901 -3.08327
D107 1.59908 -0.00039 -0.00660 -0.00037 -0.00644 1.59264
D108 -3.07177 0.00175 0.01897 0.02598 0.04494 -3.02683
D109 -0.14970 -0.00179 -0.04018 -0.03090 -0.07089 -0.22059
Item Value Threshold Converged?
Maximum Force 0.014254 0.000450 NO
RMS Force 0.002828 0.000300 NO
Maximum Displacement 0.116317 0.001800 NO
RMS Displacement 0.020255 0.001200 NO
Predicted change in Energy=-8.405698D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.199768 -0.563172 -1.995436
2 1 0 1.348670 -1.621712 -2.063547
3 1 0 2.090379 0.024704 -2.101343
4 6 0 -0.040323 0.001393 -2.141513
5 6 0 -1.206517 -0.688641 -1.941705
6 1 0 -1.249044 -1.758028 -2.003123
7 1 0 -2.158480 -0.198686 -2.013189
8 6 0 -1.147625 -0.737811 0.261241
9 1 0 -1.290487 0.322483 0.316958
10 1 0 -2.042552 -1.318014 0.372994
11 6 0 0.088875 -1.307682 0.410698
12 1 0 0.140175 -2.382761 0.443694
13 6 0 1.259285 -0.624377 0.202921
14 1 0 1.309930 0.444737 0.259770
15 1 0 2.207994 -1.120289 0.278527
16 1 0 -0.097996 1.079316 -2.162544
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.071129 0.000000
3 H 1.072382 1.806170 0.000000
4 C 1.370365 2.137721 2.131208 0.000000
5 C 2.410153 2.722948 3.376962 1.369701 0.000000
6 H 2.724779 2.601990 3.786757 2.139094 1.071993
7 H 3.378017 3.785187 4.255641 2.131452 1.073033
8 C 3.260881 3.523835 4.080184 2.746957 2.204282
9 H 3.511826 4.051154 4.167386 2.776705 2.476081
10 H 4.085570 4.186807 5.000635 3.474551 2.540255
11 C 2.752791 2.794206 3.477301 2.871264 2.755912
12 H 3.222266 2.885466 4.009539 3.521374 3.220831
13 C 2.200013 2.477810 2.534098 2.752624 3.268597
14 H 2.472644 3.109584 2.521980 2.790322 3.530374
15 H 2.549079 2.544636 2.643600 3.488509 4.095685
16 H 2.099973 3.065647 2.430007 1.079669 2.098395
6 7 8 9 10
6 H 0.000000
7 H 1.805194 0.000000
8 C 2.485654 2.546668 0.000000
9 H 3.116572 2.540593 1.071325 0.000000
10 H 2.543463 2.638220 1.072389 1.805539 0.000000
11 C 2.796314 3.486503 1.369680 2.137491 2.131785
12 H 2.882211 4.011269 2.097041 3.062875 2.429606
13 C 3.527536 4.095543 2.410287 2.722294 3.378192
14 H 4.064629 4.196451 2.727269 2.603918 3.789359
15 H 4.190913 5.016713 3.377391 3.784500 4.256191
16 H 3.066080 2.429236 3.205995 2.853552 3.994676
11 12 13 14 15
11 C 0.000000
12 H 1.076808 0.000000
13 C 1.371108 2.098164 0.000000
14 H 2.141198 3.065436 1.071821 0.000000
15 H 2.131491 2.428372 1.073171 1.804489 0.000000
16 H 3.514862 4.339952 3.215619 2.872725 4.014309
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.039730 -1.230645 0.252831
2 1 0 -0.827313 -1.322256 1.298682
3 1 0 -1.236676 -2.157319 -0.249653
4 6 0 -1.400341 -0.033192 -0.307496
5 6 0 -1.103718 1.178654 0.257769
6 1 0 -0.893837 1.278877 1.304228
7 1 0 -1.355679 2.096640 -0.237425
8 6 0 1.038715 1.229483 -0.258231
9 1 0 0.814260 1.314371 -1.302334
10 1 0 1.239088 2.160308 0.235158
11 6 0 1.403716 0.036077 0.306196
12 1 0 1.711934 0.047634 1.337886
13 6 0 1.101370 -1.179977 -0.250345
14 1 0 0.887647 -1.288502 -1.295019
15 1 0 1.358624 -2.094180 0.249404
16 1 0 -1.698124 -0.037976 -1.345276
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5600865 3.7729135 2.3760053
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 229.3410326693 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.611624820 A.U. after 12 cycles
Convg = 0.6823D-08 -V/T = 2.0015
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 0.008872609 -0.002894966 0.020501598
2 1 -0.002136063 -0.000911033 -0.005403827
3 1 -0.000063731 0.001172283 -0.004365666
4 6 -0.000943640 0.009735462 -0.010475672
5 6 -0.007531380 -0.003803680 0.019296182
6 1 0.002384434 -0.000152359 -0.005053023
7 1 0.000229803 0.001253123 -0.003565909
8 6 -0.008739294 0.002796669 -0.019590804
9 1 0.002194323 0.000764106 0.005419766
10 1 0.000150526 -0.001335236 0.004222051
11 6 0.000514995 -0.007411311 0.010136220
12 1 0.000120106 0.000271825 0.002693106
13 6 0.007585181 0.003683305 -0.019976698
14 1 -0.002562433 0.000239600 0.005561315
15 1 -0.000224251 -0.001162579 0.003434263
16 1 0.000148814 -0.002245209 -0.002832905
-------------------------------------------------------------------
Cartesian Forces: Max 0.020501598 RMS 0.007186006
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004851530 RMS 0.001200335
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 3 4
DE= -9.73D-03 DEPred=-8.41D-03 R= 1.16D+00
SS= 1.41D+00 RLast= 6.70D-01 DXNew= 8.4853D-01 2.0100D+00
Trust test= 1.16D+00 RLast= 6.70D-01 DXMaxT set to 8.49D-01
ITU= 1 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01304 0.01877 0.01892 0.02649 0.02828
Eigenvalues --- 0.03488 0.03898 0.03942 0.03998 0.04171
Eigenvalues --- 0.04608 0.04823 0.04853 0.05286 0.05356
Eigenvalues --- 0.05898 0.06010 0.06348 0.06356 0.06500
Eigenvalues --- 0.07183 0.07653 0.09334 0.09539 0.09900
Eigenvalues --- 0.10825 0.25972 0.26211 0.26443 0.26670
Eigenvalues --- 0.27898 0.28399 0.29330 0.29584 0.32150
Eigenvalues --- 0.32606 0.33076 0.35767 0.36576 0.37226
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-1.28287060D-03 EMin= 1.30430855D-02
Quartic linear search produced a step of 0.75659.
Iteration 1 RMS(Cart)= 0.01920999 RMS(Int)= 0.00121945
Iteration 2 RMS(Cart)= 0.00049367 RMS(Int)= 0.00106134
Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00106134
Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00010170
Iteration 2 RMS(Cart)= 0.00002092 RMS(Int)= 0.00010971
Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00012566
Iteration 4 RMS(Cart)= 0.00001318 RMS(Int)= 0.00014244
Iteration 5 RMS(Cart)= 0.00001046 RMS(Int)= 0.00015754
Iteration 6 RMS(Cart)= 0.00000831 RMS(Int)= 0.00017035
Iteration 7 RMS(Cart)= 0.00000660 RMS(Int)= 0.00018092
Iteration 8 RMS(Cart)= 0.00000524 RMS(Int)= 0.00018953
Iteration 9 RMS(Cart)= 0.00000416 RMS(Int)= 0.00019648
Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00020206
Iteration 11 RMS(Cart)= 0.00000262 RMS(Int)= 0.00020653
Iteration 12 RMS(Cart)= 0.00000208 RMS(Int)= 0.00021010
Iteration 13 RMS(Cart)= 0.00000165 RMS(Int)= 0.00021295
Iteration 14 RMS(Cart)= 0.00000131 RMS(Int)= 0.00021522
Iteration 15 RMS(Cart)= 0.00000104 RMS(Int)= 0.00021702
Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00021846
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02414 0.00044 -0.00255 0.00495 0.00198 2.02612
R2 2.02651 0.00123 0.00686 -0.00190 0.00509 2.03160
R3 2.58961 0.00485 0.02720 -0.00847 0.01821 2.60782
R4 5.20202 0.00076 0.09214 -0.00004 0.09183 5.29385
R5 4.15742 -0.00332 -0.00001 0.00000 -0.00006 4.15737
R6 4.67262 -0.00045 0.02688 0.02822 0.05558 4.72820
R7 4.81706 -0.00107 0.03825 0.01580 0.05404 4.87110
R8 5.28028 0.00111 0.11850 0.01996 0.14051 5.42080
R9 4.68238 -0.00041 0.02573 0.02852 0.05444 4.73682
R10 4.78875 -0.00064 0.05126 0.02061 0.07194 4.86069
R11 2.58836 0.00468 0.02574 -0.00816 0.01752 2.60588
R12 5.19100 0.00080 0.09368 0.00134 0.09475 5.28575
R13 5.24721 0.00121 0.12035 0.02133 0.14370 5.39092
R14 5.42590 0.00165 0.15514 0.01409 0.17072 5.59662
R15 5.20171 0.00078 0.07846 0.00044 0.07840 5.28010
R16 5.27294 0.00093 0.10527 0.01763 0.12535 5.39830
R17 2.04028 -0.00219 -0.00491 -0.00140 -0.00631 2.03397
R18 2.02577 0.00014 -0.00355 0.00426 0.00033 2.02610
R19 2.02774 0.00104 0.00561 -0.00197 0.00373 2.03147
R20 4.16549 -0.00328 0.00000 0.00000 -0.00006 4.16543
R21 4.67912 -0.00025 0.02494 0.02847 0.05346 4.73258
R22 4.80039 -0.00068 0.05030 0.02010 0.07047 4.87085
R23 5.20792 0.00071 0.07817 -0.00062 0.07710 5.28502
R24 4.69721 -0.00042 0.02166 0.02521 0.04727 4.74448
R25 5.28427 0.00090 0.10081 0.01550 0.11859 5.40286
R26 4.81250 -0.00100 0.03944 0.01665 0.05607 4.86857
R27 2.02451 0.00036 -0.00305 0.00503 0.00153 2.02604
R28 2.02652 0.00125 0.00699 -0.00208 0.00503 2.03155
R29 2.58832 0.00476 0.02701 -0.00913 0.01731 2.60563
R30 2.03487 -0.00018 0.00131 -0.00167 -0.00036 2.03451
R31 2.59102 0.00459 0.02579 -0.00801 0.01761 2.60863
R32 2.02545 0.00007 -0.00346 0.00449 0.00071 2.02616
R33 2.02800 0.00103 0.00573 -0.00216 0.00369 2.03169
A1 2.00427 0.00153 -0.00376 0.00766 0.00072 2.00499
A2 2.12487 -0.00189 -0.01325 -0.00374 -0.02063 2.10424
A3 2.04276 0.00167 0.01161 0.01368 0.02536 2.06812
A4 1.35488 0.00156 0.01765 0.01493 0.03339 1.38826
A5 2.11200 -0.00043 -0.00155 -0.01272 -0.01744 2.09456
A6 2.17698 0.00188 0.02003 0.01031 0.03009 2.20707
A7 1.39958 0.00148 0.02944 0.01332 0.04345 1.44303
A8 1.44993 0.00093 0.02451 0.01660 0.04147 1.49140
A9 2.14487 0.00063 0.02684 0.00024 0.02691 2.17178
A10 0.83796 0.00037 -0.01124 -0.00422 -0.01635 0.82161
A11 0.82408 0.00099 -0.00673 -0.00591 -0.01321 0.81087
A12 0.73451 0.00077 -0.00591 -0.00057 -0.00717 0.72735
A13 2.15003 -0.00014 -0.00333 -0.00922 -0.01660 2.13343
A14 1.73217 0.00022 -0.02701 -0.00706 -0.03437 1.69780
A15 1.93981 -0.00047 -0.03952 -0.00965 -0.04917 1.89063
A16 2.05074 0.00000 -0.00504 0.00456 -0.00064 2.05010
A17 1.73474 0.00018 -0.03211 -0.00705 -0.03957 1.69517
A18 1.94606 -0.00058 -0.04517 -0.01040 -0.05564 1.89041
A19 2.04916 0.00002 -0.00533 0.00562 0.00011 2.04928
A20 0.90734 0.00159 -0.00737 -0.00563 -0.01378 0.89356
A21 1.02988 0.00074 -0.01491 -0.00960 -0.02498 1.00490
A22 1.83814 0.00065 0.00494 0.00907 0.01376 1.85190
A23 0.77556 0.00028 -0.02045 -0.00440 -0.02470 0.75086
A24 1.02951 0.00083 -0.01443 -0.00902 -0.02395 1.00556
A25 0.97345 0.00005 -0.01613 -0.01454 -0.03098 0.94247
A26 1.44824 0.00062 0.01372 0.00883 0.02236 1.47060
A27 0.77520 0.00018 -0.01975 -0.00453 -0.02434 0.75086
A28 2.06565 0.00102 -0.00534 0.00924 0.00376 2.06941
A29 1.84292 0.00067 0.00550 0.00826 0.01351 1.85643
A30 1.45452 0.00067 0.01303 0.00782 0.02084 1.47535
A31 2.12702 -0.00203 -0.01401 -0.00511 -0.02282 2.10419
A32 2.11251 -0.00047 -0.00159 -0.01240 -0.01708 2.09543
A33 2.13881 0.00070 0.03349 0.00006 0.03342 2.17223
A34 2.00037 0.00171 -0.00329 0.00967 0.00357 2.00394
A35 2.04686 0.00174 0.00983 0.01195 0.02200 2.06885
A36 1.36126 0.00165 0.01614 0.01373 0.03071 1.39197
A37 1.41438 0.00121 0.02291 0.01010 0.03370 1.44808
A38 1.45237 0.00079 0.01953 0.01534 0.03507 1.48744
A39 2.18516 0.00176 0.01603 0.00793 0.02364 2.20879
A40 0.73597 0.00078 -0.00656 -0.00123 -0.00847 0.72750
A41 0.83528 0.00049 -0.00883 -0.00372 -0.01346 0.82182
A42 0.82474 0.00103 -0.00559 -0.00665 -0.01279 0.81196
A43 0.83668 0.00041 -0.01093 -0.00396 -0.01578 0.82091
A44 0.82555 0.00099 -0.00692 -0.00632 -0.01378 0.81176
A45 2.18113 0.00185 0.01939 0.00985 0.02896 2.21009
A46 0.73341 0.00076 -0.00551 -0.00050 -0.00668 0.72673
A47 2.03549 0.00174 0.01163 0.01366 0.02536 2.06086
A48 1.40891 0.00139 0.02839 0.01229 0.04136 1.45026
A49 1.35308 0.00165 0.01691 0.01457 0.03228 1.38536
A50 1.44684 0.00091 0.02442 0.01696 0.04168 1.48851
A51 2.14584 0.00061 0.02664 -0.00015 0.02635 2.17219
A52 2.00288 0.00160 -0.00390 0.00849 0.00151 2.00439
A53 2.12526 -0.00192 -0.01268 -0.00413 -0.02044 2.10482
A54 2.11402 -0.00047 -0.00151 -0.01283 -0.01736 2.09666
A55 0.90567 0.00162 -0.00698 -0.00549 -0.01327 0.89240
A56 1.02644 0.00081 -0.01405 -0.00901 -0.02359 1.00285
A57 1.72785 0.00027 -0.02616 -0.00631 -0.03285 1.69500
A58 1.85207 0.00060 0.00402 0.00791 0.01172 1.86380
A59 0.77336 0.00032 -0.02012 -0.00410 -0.02412 0.74924
A60 1.02550 0.00089 -0.01388 -0.00874 -0.02313 1.00236
A61 0.96824 0.00013 -0.01519 -0.01378 -0.02935 0.93889
A62 1.93602 -0.00039 -0.03877 -0.00898 -0.04782 1.88820
A63 1.46404 0.00055 0.01253 0.00761 0.02003 1.48407
A64 0.77360 0.00023 -0.01936 -0.00415 -0.02358 0.75002
A65 2.07667 0.00098 -0.00579 0.00857 0.00266 2.07933
A66 1.84711 0.00061 0.00581 0.00807 0.01367 1.86078
A67 1.73143 0.00023 -0.03187 -0.00663 -0.03892 1.69250
A68 1.45902 0.00062 0.01331 0.00771 0.02096 1.47998
A69 1.93678 -0.00050 -0.04389 -0.00942 -0.05344 1.88334
A70 2.05076 0.00001 -0.00435 0.00464 0.00012 2.05088
A71 2.14926 -0.00010 -0.00386 -0.00846 -0.01628 2.13298
A72 2.05052 -0.00002 -0.00521 0.00482 -0.00055 2.04998
A73 0.73701 0.00078 -0.00659 -0.00148 -0.00877 0.72824
A74 0.83588 0.00053 -0.00891 -0.00364 -0.01346 0.82242
A75 2.03566 0.00181 0.01272 0.01364 0.02662 2.06228
A76 1.41674 0.00118 0.02276 0.01008 0.03346 1.45020
A77 0.82596 0.00104 -0.00572 -0.00662 -0.01291 0.81306
A78 2.14767 0.00070 0.03267 -0.00063 0.03191 2.17958
A79 1.34615 0.00170 0.01906 0.01590 0.03586 1.38201
A80 1.46308 0.00075 0.01859 0.01444 0.03327 1.49635
A81 2.19252 0.00175 0.01536 0.00756 0.02259 2.21511
A82 2.12869 -0.00212 -0.01393 -0.00642 -0.02428 2.10441
A83 2.11024 -0.00042 -0.00202 -0.01158 -0.01667 2.09357
A84 1.99921 0.00173 -0.00370 0.00989 0.00317 2.00238
D1 0.38998 0.00212 0.10145 0.02084 0.12007 0.51005
D2 1.28227 0.00071 0.04620 0.01768 0.06253 1.34481
D3 1.62552 0.00113 0.03982 0.01858 0.05735 1.68287
D4 -3.03331 0.00162 0.03250 0.02585 0.05719 -2.97611
D5 -3.07495 -0.00056 0.01557 -0.01068 0.00465 -3.07030
D6 -2.18265 -0.00198 -0.03968 -0.01384 -0.05289 -2.23554
D7 -1.83940 -0.00155 -0.04606 -0.01294 -0.05808 -1.89748
D8 -0.21505 -0.00106 -0.05338 -0.00567 -0.05823 -0.27327
D9 -1.28110 0.00089 0.06805 0.00281 0.07052 -1.21058
D10 -0.38881 -0.00053 0.01280 -0.00035 0.01298 -0.37582
D11 -0.04556 -0.00010 0.00642 0.00055 0.00780 -0.03776
D12 1.57880 0.00039 -0.00091 0.00782 0.00764 1.58644
D13 2.54391 -0.00056 0.00196 -0.00624 -0.00397 2.53995
D14 2.99446 -0.00067 -0.00183 -0.00235 -0.00380 2.99066
D15 2.11719 -0.00027 0.02022 -0.00811 0.01233 2.12952
D16 -2.03379 0.00008 0.00510 -0.00285 0.00226 -2.03153
D17 2.09956 -0.00072 0.00180 -0.00485 -0.00262 2.09694
D18 2.55011 -0.00084 -0.00199 -0.00097 -0.00245 2.54766
D19 1.67284 -0.00044 0.02006 -0.00672 0.01368 1.68652
D20 -2.47814 -0.00008 0.00495 -0.00146 0.00361 -2.47454
D21 3.11469 -0.00029 0.00243 -0.00058 0.00227 3.11695
D22 -2.71795 -0.00040 -0.00136 0.00331 0.00244 -2.71551
D23 2.68796 0.00000 0.02069 -0.00245 0.01857 2.70653
D24 -1.46302 0.00035 0.00558 0.00281 0.00850 -1.45452
D25 -0.99354 0.00212 0.01400 0.01247 0.02560 -0.96794
D26 -0.38770 -0.00214 -0.10060 -0.01908 -0.11731 -0.50501
D27 3.08256 0.00045 -0.01471 0.00808 -0.00638 3.07618
D28 1.28949 -0.00083 -0.06495 -0.00380 -0.06840 1.22109
D29 -1.27352 -0.00072 -0.04839 -0.01627 -0.06296 -1.33648
D30 2.19674 0.00187 0.03751 0.01089 0.04797 2.24472
D31 0.40367 0.00060 -0.01274 -0.00098 -0.01405 0.38962
D32 -1.61319 -0.00114 -0.04338 -0.01776 -0.05958 -1.67278
D33 1.85707 0.00145 0.04252 0.00940 0.05135 1.90842
D34 0.06400 0.00018 -0.00772 -0.00248 -0.01067 0.05332
D35 3.03535 -0.00164 -0.03173 -0.02393 -0.05435 2.98100
D36 0.22242 0.00095 0.05416 0.00323 0.05658 0.27901
D37 -1.57065 -0.00033 0.00392 -0.00864 -0.00544 -1.57609
D38 -1.67000 0.00040 -0.02008 0.00672 -0.01373 -1.68374
D39 -2.68349 0.00000 -0.02118 0.00228 -0.01927 -2.70277
D40 -2.13001 0.00030 -0.02009 0.00916 -0.01116 -2.14117
D41 -2.08809 0.00072 -0.00251 0.00424 0.00126 -2.08683
D42 -3.10158 0.00031 -0.00361 -0.00019 -0.00428 -3.10587
D43 -2.54810 0.00061 -0.00251 0.00668 0.00383 -2.54427
D44 -2.53794 0.00082 0.00113 0.00016 0.00080 -2.53715
D45 2.73175 0.00041 0.00003 -0.00428 -0.00474 2.72701
D46 -2.99795 0.00071 0.00113 0.00260 0.00337 -2.99458
D47 2.48422 0.00008 -0.00463 0.00141 -0.00332 2.48090
D48 1.47073 -0.00033 -0.00573 -0.00302 -0.00886 1.46187
D49 2.02422 -0.00003 -0.00464 0.00385 -0.00075 2.02347
D50 -3.13806 0.00003 -0.00027 -0.00008 -0.00035 -3.13841
D51 1.68691 0.00031 -0.00990 0.01578 0.00570 1.69261
D52 2.41013 0.00015 -0.00347 0.00781 0.00421 2.41433
D53 -1.67448 -0.00031 0.00853 -0.01658 -0.00785 -1.68233
D54 -3.13269 -0.00002 -0.00110 -0.00072 -0.00180 -3.13449
D55 -2.40947 -0.00018 0.00533 -0.00869 -0.00329 -2.41276
D56 -2.41349 -0.00011 0.00418 -0.00713 -0.00281 -2.41630
D57 2.41149 0.00017 -0.00545 0.00873 0.00324 2.41473
D58 3.13470 0.00002 0.00098 0.00076 0.00175 3.13645
D59 1.66769 -0.00035 0.02433 -0.00579 0.01880 1.68649
D60 2.68661 -0.00001 0.02231 -0.00275 0.01966 2.70628
D61 2.11402 -0.00026 0.02406 -0.00760 0.01669 2.13071
D62 2.09662 -0.00061 0.00533 -0.00400 0.00182 2.09844
D63 3.11554 -0.00028 0.00331 -0.00096 0.00269 3.11822
D64 2.54295 -0.00053 0.00506 -0.00581 -0.00029 2.54266
D65 2.54832 -0.00071 -0.00005 -0.00031 0.00030 2.54862
D66 -2.71594 -0.00037 -0.00207 0.00273 0.00116 -2.71478
D67 2.99465 -0.00063 -0.00032 -0.00212 -0.00181 2.99284
D68 -2.48542 0.00000 0.00624 0.00041 0.00675 -2.47867
D69 -1.46650 0.00034 0.00422 0.00345 0.00761 -1.45888
D70 -2.03909 0.00008 0.00597 -0.00140 0.00464 -2.03445
D71 0.99749 -0.00227 -0.01255 -0.01467 -0.02598 0.97151
D72 1.98462 0.00160 0.01129 0.00923 0.01970 2.00432
D73 -2.54543 0.00058 -0.00488 0.00631 0.00092 -2.54452
D74 -2.99655 0.00068 0.00041 0.00269 0.00244 -2.99411
D75 2.02218 0.00000 -0.00451 0.00316 -0.00145 2.02073
D76 -2.12933 0.00030 -0.02236 0.00857 -0.01405 -2.14338
D77 -2.08405 0.00063 -0.00625 0.00330 -0.00344 -2.08749
D78 -2.53516 0.00073 -0.00096 -0.00032 -0.00192 -2.53708
D79 2.48357 0.00004 -0.00588 0.00016 -0.00581 2.47776
D80 -1.66794 0.00035 -0.02373 0.00556 -0.01841 -1.68635
D81 -3.10237 0.00026 -0.00416 -0.00016 -0.00469 -3.10705
D82 2.72971 0.00036 0.00112 -0.00378 -0.00317 2.72654
D83 1.46525 -0.00032 -0.00380 -0.00330 -0.00706 1.45819
D84 -2.68626 -0.00002 -0.02165 0.00211 -0.01966 -2.70592
D85 -1.98565 -0.00167 -0.00877 -0.01007 -0.01762 -2.00327
D86 0.40198 0.00056 -0.01360 -0.00103 -0.01520 0.38679
D87 0.06176 0.00012 -0.00785 -0.00214 -0.01073 0.05103
D88 -1.57954 -0.00033 0.00048 -0.00832 -0.00855 -1.58809
D89 1.28311 -0.00082 -0.06763 -0.00326 -0.07059 1.21251
D90 -1.26756 -0.00075 -0.04622 -0.01801 -0.06295 -1.33051
D91 -1.60778 -0.00119 -0.04047 -0.01912 -0.05848 -1.66627
D92 3.03410 -0.00164 -0.03214 -0.02531 -0.05631 2.97780
D93 -0.38644 -0.00213 -0.10026 -0.02025 -0.11834 -0.50478
D94 2.19380 0.00194 0.03871 0.01261 0.05069 2.24449
D95 1.85358 0.00150 0.04446 0.01149 0.05516 1.90874
D96 0.21228 0.00105 0.05279 0.00531 0.05734 0.26962
D97 3.07492 0.00056 -0.01532 0.01037 -0.00470 3.07022
D98 -0.38513 -0.00057 0.01124 0.00013 0.01160 -0.37352
D99 1.27859 0.00075 0.05012 0.01703 0.06535 1.34394
D100 -2.19836 -0.00184 -0.03752 -0.01046 -0.04758 -2.24594
D101 -0.04293 -0.00015 0.00570 0.00135 0.00755 -0.03538
D102 1.62078 0.00116 0.04457 0.01825 0.06130 1.68208
D103 -1.85616 -0.00142 -0.04306 -0.00924 -0.05164 -1.90780
D104 -1.27003 0.00079 0.06315 0.00246 0.06519 -1.20484
D105 0.39368 0.00210 0.10202 0.01936 0.11894 0.51262
D106 -3.08327 -0.00048 0.01438 -0.00813 0.00601 -3.07726
D107 1.59264 0.00031 -0.00487 0.00750 0.00329 1.59593
D108 -3.02683 0.00162 0.03400 0.02439 0.05703 -2.96980
D109 -0.22059 -0.00096 -0.05363 -0.00310 -0.05590 -0.27649
Item Value Threshold Converged?
Maximum Force 0.003991 0.000450 NO
RMS Force 0.000986 0.000300 NO
Maximum Displacement 0.114223 0.001800 NO
RMS Displacement 0.019392 0.001200 NO
Predicted change in Energy=-2.487730D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.204925 -0.554936 -1.997302
2 1 0 1.345531 -1.612402 -2.104798
3 1 0 2.091681 0.035994 -2.139612
4 6 0 -0.039327 0.010533 -2.188312
5 6 0 -1.206975 -0.679505 -1.939281
6 1 0 -1.241273 -1.746558 -2.038076
7 1 0 -2.156473 -0.186072 -2.042314
8 6 0 -1.152820 -0.746842 0.263274
9 1 0 -1.287942 0.312440 0.358841
10 1 0 -2.043381 -1.330838 0.410172
11 6 0 0.087985 -1.316331 0.456367
12 1 0 0.140363 -2.390711 0.501840
13 6 0 1.259417 -0.632273 0.200646
14 1 0 1.300485 0.434637 0.298759
15 1 0 2.206163 -1.130477 0.307188
16 1 0 -0.096306 1.084796 -2.222988
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072175 0.000000
3 H 1.075075 1.809740 0.000000
4 C 1.380001 2.135116 2.131716 0.000000
5 C 2.415811 2.722679 3.381302 1.378974 0.000000
6 H 2.721306 2.591139 3.781055 2.134154 1.072166
7 H 3.381875 3.781845 4.255066 2.131262 1.075006
8 C 3.272001 3.549467 4.112600 2.797098 2.204249
9 H 3.538097 4.087751 4.211952 2.852749 2.504371
10 H 4.116970 4.229548 5.046619 3.545085 2.577544
11 C 2.801387 2.868562 3.547208 2.961605 2.796712
12 H 3.278578 2.975359 4.083357 3.610426 3.271485
13 C 2.199983 2.506619 2.572169 2.794111 3.265671
14 H 2.502055 3.157448 2.594332 2.856656 3.540832
15 H 2.577673 2.605881 2.713041 3.545652 4.110901
16 H 2.105435 3.060676 2.427803 1.076332 2.104004
6 7 8 9 10
6 H 0.000000
7 H 1.809068 0.000000
8 C 2.510670 2.576337 0.000000
9 H 3.160200 2.601616 1.072132 0.000000
10 H 2.609620 2.708868 1.075048 1.809333 0.000000
11 C 2.859068 3.543795 1.378840 2.134380 2.131916
12 H 2.962267 4.075366 2.105123 3.060641 2.429088
13 C 3.536517 4.110750 2.415768 2.721496 3.382361
14 H 4.083986 4.220955 2.723207 2.592006 3.782956
15 H 4.214811 5.044269 3.381105 3.780667 4.255511
16 H 3.059690 2.427351 3.263835 2.946587 4.069388
11 12 13 14 15
11 C 0.000000
12 H 1.076616 0.000000
13 C 1.380428 2.105968 0.000000
14 H 2.135623 3.060999 1.072198 0.000000
15 H 2.131543 2.427676 1.075122 1.808287 0.000000
16 H 3.602543 4.422652 3.265014 2.955155 4.075609
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.083958 -1.199957 0.249668
2 1 0 -0.908161 -1.292391 1.303286
3 1 0 -1.351243 -2.115581 -0.246293
4 6 0 -1.449565 0.013263 -0.296986
5 6 0 -1.061090 1.215740 0.255017
6 1 0 -0.879155 1.298581 1.308381
7 1 0 -1.314998 2.139310 -0.233028
8 6 0 1.083469 1.198871 -0.254192
9 1 0 0.895837 1.285558 -1.306213
10 1 0 1.353270 2.118041 0.233726
11 6 0 1.452040 -0.010685 0.295652
12 1 0 1.777467 -0.011839 1.321907
13 6 0 1.058773 -1.216764 -0.248678
14 1 0 0.876399 -1.306371 -1.301446
15 1 0 1.317235 -2.137307 0.242935
16 1 0 -1.764667 0.019186 -1.326144
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5606159 3.6584780 2.3243985
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.7130866553 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.614451788 A.U. after 13 cycles
Convg = 0.2791D-08 -V/T = 2.0021
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 0.003691095 -0.000813666 0.013063394
2 1 -0.000992342 -0.000569279 -0.001229295
3 1 -0.000632175 -0.000482925 -0.001502558
4 6 -0.000310149 0.001940850 0.006736969
5 6 -0.002988549 -0.000904184 0.011374652
6 1 0.001014289 -0.000507709 -0.001049586
7 1 0.000588842 -0.000254902 -0.001238625
8 6 -0.003607728 0.000651166 -0.011963791
9 1 0.001011677 0.000550152 0.001277429
10 1 0.000700731 0.000337795 0.001388650
11 6 0.000048605 -0.002101252 -0.006810033
12 1 0.000028501 0.000204756 0.002700588
13 6 0.003176655 0.001112450 -0.012240503
14 1 -0.001146313 0.000480725 0.001300125
15 1 -0.000590270 0.000288721 0.001149547
16 1 0.000007130 0.000067301 -0.002956963
-------------------------------------------------------------------
Cartesian Forces: Max 0.013063394 RMS 0.004027131
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002705418 RMS 0.000663590
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 4 5
DE= -2.83D-03 DEPred=-2.49D-03 R= 1.14D+00
SS= 1.41D+00 RLast= 6.11D-01 DXNew= 1.4270D+00 1.8330D+00
Trust test= 1.14D+00 RLast= 6.11D-01 DXMaxT set to 1.43D+00
ITU= 1 1 0 1 0
Eigenvalues --- 0.01270 0.01823 0.01858 0.02542 0.02717
Eigenvalues --- 0.03411 0.03850 0.03974 0.03997 0.04231
Eigenvalues --- 0.04489 0.04721 0.04834 0.05400 0.05462
Eigenvalues --- 0.05912 0.06027 0.06327 0.06550 0.06670
Eigenvalues --- 0.07292 0.07325 0.09430 0.09607 0.09854
Eigenvalues --- 0.10933 0.26005 0.26255 0.26343 0.26497
Eigenvalues --- 0.27741 0.28155 0.28872 0.29328 0.32037
Eigenvalues --- 0.32490 0.33308 0.35009 0.36561 0.37243
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-1.02346810D-04.
DidBck=F Rises=F RFO-DIIS coefs: 1.03978 -0.03978
Iteration 1 RMS(Cart)= 0.00282698 RMS(Int)= 0.00003276
Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00002935
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002935
Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000511
Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000551
Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000631
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02612 0.00064 0.00008 0.00139 0.00148 2.02760
R2 2.03160 0.00014 0.00020 -0.00078 -0.00057 2.03103
R3 2.60782 0.00197 0.00072 0.00349 0.00421 2.61203
R4 5.29385 -0.00136 0.00365 -0.00955 -0.00591 5.28794
R5 4.15737 -0.00271 0.00000 0.00000 0.00000 4.15737
R6 4.72820 -0.00074 0.00221 0.01136 0.01359 4.74178
R7 4.87110 -0.00138 0.00215 0.00489 0.00704 4.87814
R8 5.42080 -0.00058 0.00559 -0.00571 -0.00009 5.42071
R9 4.73682 -0.00074 0.00217 0.01142 0.01361 4.75043
R10 4.86069 -0.00132 0.00286 0.00608 0.00894 4.86963
R11 2.60588 0.00178 0.00070 0.00282 0.00352 2.60940
R12 5.28575 -0.00129 0.00377 -0.00862 -0.00485 5.28090
R13 5.39092 -0.00053 0.00572 -0.00392 0.00183 5.39274
R14 5.59662 -0.00147 0.00679 -0.01639 -0.00957 5.58705
R15 5.28010 -0.00114 0.00312 -0.00560 -0.00249 5.27761
R16 5.39830 -0.00044 0.00499 -0.00250 0.00253 5.40082
R17 2.03397 0.00016 -0.00025 0.00026 0.00001 2.03398
R18 2.02610 0.00064 0.00001 0.00138 0.00140 2.02750
R19 2.03147 0.00016 0.00015 -0.00075 -0.00060 2.03087
R20 4.16543 -0.00256 0.00000 0.00000 0.00000 4.16543
R21 4.73258 -0.00058 0.00213 0.01162 0.01377 4.74634
R22 4.87085 -0.00125 0.00280 0.00583 0.00863 4.87948
R23 5.28502 -0.00117 0.00307 -0.00627 -0.00321 5.28181
R24 4.74448 -0.00067 0.00188 0.00978 0.01168 4.75616
R25 5.40286 -0.00051 0.00472 -0.00385 0.00091 5.40377
R26 4.86857 -0.00125 0.00223 0.00547 0.00769 4.87627
R27 2.02604 0.00060 0.00006 0.00149 0.00156 2.02759
R28 2.03155 0.00011 0.00020 -0.00082 -0.00061 2.03093
R29 2.60563 0.00186 0.00069 0.00323 0.00391 2.60954
R30 2.03451 -0.00009 -0.00001 -0.00028 -0.00029 2.03422
R31 2.60863 0.00187 0.00070 0.00306 0.00377 2.61240
R32 2.02616 0.00060 0.00003 0.00137 0.00141 2.02757
R33 2.03169 0.00019 0.00015 -0.00084 -0.00068 2.03100
A1 2.00499 0.00040 0.00003 0.00287 0.00277 2.00776
A2 2.10424 -0.00083 -0.00082 -0.00471 -0.00563 2.09862
A3 2.06812 0.00108 0.00101 0.00605 0.00703 2.07515
A4 1.38826 0.00085 0.00133 0.00832 0.00968 1.39794
A5 2.09456 -0.00014 -0.00069 -0.00047 -0.00124 2.09332
A6 2.20707 0.00117 0.00120 0.00609 0.00729 2.21436
A7 1.44303 0.00069 0.00173 0.00667 0.00842 1.45145
A8 1.49140 0.00054 0.00165 0.00328 0.00495 1.49635
A9 2.17178 0.00012 0.00107 -0.00463 -0.00356 2.16822
A10 0.82161 0.00046 -0.00065 -0.00004 -0.00072 0.82089
A11 0.81087 0.00060 -0.00053 0.00111 0.00057 0.81144
A12 0.72735 0.00044 -0.00029 -0.00016 -0.00047 0.72688
A13 2.13343 0.00015 -0.00066 0.00053 -0.00022 2.13321
A14 1.69780 0.00037 -0.00137 0.00366 0.00228 1.70008
A15 1.89063 0.00014 -0.00196 0.00239 0.00042 1.89106
A16 2.05010 -0.00001 -0.00003 0.00196 0.00190 2.05200
A17 1.69517 0.00045 -0.00157 0.00488 0.00329 1.69846
A18 1.89041 0.00022 -0.00221 0.00327 0.00103 1.89144
A19 2.04928 0.00001 0.00000 0.00254 0.00250 2.05178
A20 0.89356 0.00095 -0.00055 0.00264 0.00207 0.89564
A21 1.00490 0.00066 -0.00099 0.00016 -0.00086 1.00405
A22 1.85190 0.00052 0.00055 0.00662 0.00715 1.85904
A23 0.75086 0.00039 -0.00098 0.00136 0.00037 0.75123
A24 1.00556 0.00067 -0.00095 0.00032 -0.00066 1.00490
A25 0.94247 0.00028 -0.00123 -0.00287 -0.00412 0.93835
A26 1.47060 0.00034 0.00089 0.00587 0.00677 1.47736
A27 0.75086 0.00038 -0.00097 0.00109 0.00011 0.75097
A28 2.06941 0.00078 0.00015 0.00909 0.00923 2.07864
A29 1.85643 0.00051 0.00054 0.00599 0.00651 1.86294
A30 1.47535 0.00034 0.00083 0.00538 0.00622 1.48157
A31 2.10419 -0.00085 -0.00091 -0.00477 -0.00576 2.09843
A32 2.09543 -0.00013 -0.00068 -0.00019 -0.00094 2.09449
A33 2.17223 0.00002 0.00133 -0.00605 -0.00472 2.16751
A34 2.00394 0.00048 0.00014 0.00375 0.00379 2.00773
A35 2.06885 0.00102 0.00088 0.00499 0.00584 2.07469
A36 1.39197 0.00085 0.00122 0.00743 0.00867 1.40064
A37 1.44808 0.00064 0.00134 0.00574 0.00711 1.45519
A38 1.48744 0.00052 0.00139 0.00334 0.00475 1.49219
A39 2.20879 0.00109 0.00094 0.00520 0.00614 2.21493
A40 0.72750 0.00040 -0.00034 -0.00042 -0.00079 0.72671
A41 0.82182 0.00043 -0.00054 -0.00025 -0.00081 0.82101
A42 0.81196 0.00055 -0.00051 0.00056 0.00004 0.81199
A43 0.82091 0.00044 -0.00063 -0.00001 -0.00067 0.82024
A44 0.81176 0.00056 -0.00055 0.00090 0.00034 0.81210
A45 2.21009 0.00111 0.00115 0.00569 0.00684 2.21693
A46 0.72673 0.00042 -0.00027 -0.00014 -0.00043 0.72630
A47 2.06086 0.00110 0.00101 0.00615 0.00714 2.06800
A48 1.45026 0.00065 0.00165 0.00598 0.00765 1.45791
A49 1.38536 0.00090 0.00128 0.00821 0.00952 1.39488
A50 1.48851 0.00053 0.00166 0.00353 0.00520 1.49372
A51 2.17219 0.00006 0.00105 -0.00494 -0.00390 2.16829
A52 2.00439 0.00048 0.00006 0.00324 0.00317 2.00756
A53 2.10482 -0.00086 -0.00081 -0.00463 -0.00554 2.09928
A54 2.09666 -0.00015 -0.00069 -0.00075 -0.00150 2.09516
A55 0.89240 0.00095 -0.00053 0.00273 0.00219 0.89459
A56 1.00285 0.00068 -0.00094 0.00049 -0.00047 1.00238
A57 1.69500 0.00042 -0.00131 0.00411 0.00279 1.69779
A58 1.86380 0.00047 0.00047 0.00577 0.00621 1.87001
A59 0.74924 0.00042 -0.00096 0.00146 0.00050 0.74973
A60 1.00236 0.00069 -0.00092 0.00050 -0.00045 1.00192
A61 0.93889 0.00032 -0.00117 -0.00248 -0.00367 0.93522
A62 1.88820 0.00022 -0.00190 0.00281 0.00089 1.88909
A63 1.48407 0.00028 0.00080 0.00495 0.00575 1.48982
A64 0.75002 0.00038 -0.00094 0.00122 0.00028 0.75030
A65 2.07933 0.00072 0.00011 0.00838 0.00847 2.08780
A66 1.86078 0.00046 0.00054 0.00569 0.00622 1.86700
A67 1.69250 0.00044 -0.00155 0.00508 0.00352 1.69602
A68 1.47998 0.00028 0.00083 0.00506 0.00590 1.48588
A69 1.88334 0.00022 -0.00213 0.00390 0.00176 1.88510
A70 2.05088 -0.00001 0.00000 0.00194 0.00192 2.05280
A71 2.13298 0.00017 -0.00065 0.00072 -0.00002 2.13296
A72 2.04998 -0.00001 -0.00002 0.00233 0.00228 2.05225
A73 0.72824 0.00041 -0.00035 -0.00054 -0.00091 0.72733
A74 0.82242 0.00048 -0.00054 -0.00031 -0.00087 0.82155
A75 2.06228 0.00109 0.00106 0.00600 0.00702 2.06930
A76 1.45020 0.00061 0.00133 0.00568 0.00703 1.45724
A77 0.81306 0.00058 -0.00051 0.00060 0.00008 0.81313
A78 2.17958 0.00002 0.00127 -0.00660 -0.00533 2.17425
A79 1.38201 0.00090 0.00143 0.00873 0.01018 1.39220
A80 1.49635 0.00050 0.00132 0.00273 0.00407 1.50042
A81 2.21511 0.00111 0.00090 0.00490 0.00579 2.22090
A82 2.10441 -0.00090 -0.00097 -0.00519 -0.00625 2.09816
A83 2.09357 -0.00011 -0.00066 -0.00003 -0.00076 2.09281
A84 2.00238 0.00048 0.00013 0.00400 0.00402 2.00640
D1 0.51005 0.00064 0.00478 -0.00580 -0.00108 0.50897
D2 1.34481 0.00030 0.00249 0.00058 0.00303 1.34784
D3 1.68287 0.00067 0.00228 0.00240 0.00465 1.68752
D4 -2.97611 0.00113 0.00228 0.01134 0.01358 -2.96253
D5 -3.07030 -0.00076 0.00019 -0.01115 -0.01096 -3.08125
D6 -2.23554 -0.00109 -0.00210 -0.00476 -0.00684 -2.24238
D7 -1.89748 -0.00073 -0.00231 -0.00294 -0.00523 -1.90270
D8 -0.27327 -0.00026 -0.00232 0.00599 0.00370 -0.26957
D9 -1.21058 0.00000 0.00281 -0.01053 -0.00773 -1.21831
D10 -0.37582 -0.00033 0.00052 -0.00415 -0.00361 -0.37944
D11 -0.03776 0.00003 0.00031 -0.00233 -0.00200 -0.03976
D12 1.58644 0.00050 0.00030 0.00661 0.00693 1.59337
D13 2.53995 -0.00024 -0.00016 0.00074 0.00058 2.54052
D14 2.99066 -0.00018 -0.00015 0.00181 0.00165 2.99231
D15 2.12952 -0.00014 0.00049 -0.00161 -0.00113 2.12840
D16 -2.03153 0.00018 0.00009 0.00420 0.00429 -2.02724
D17 2.09694 -0.00031 -0.00010 -0.00262 -0.00271 2.09423
D18 2.54766 -0.00025 -0.00010 -0.00155 -0.00164 2.54602
D19 1.68652 -0.00021 0.00054 -0.00497 -0.00442 1.68210
D20 -2.47454 0.00011 0.00014 0.00084 0.00100 -2.47353
D21 3.11695 -0.00022 0.00009 -0.00339 -0.00330 3.11366
D22 -2.71551 -0.00016 0.00010 -0.00232 -0.00222 -2.71774
D23 2.70653 -0.00012 0.00074 -0.00574 -0.00500 2.70153
D24 -1.45452 0.00020 0.00034 0.00007 0.00042 -1.45411
D25 -0.96794 0.00091 0.00102 0.00590 0.00692 -0.96102
D26 -0.50501 -0.00058 -0.00467 0.00669 0.00208 -0.50294
D27 3.07618 0.00061 -0.00025 0.00892 0.00867 3.08485
D28 1.22109 -0.00005 -0.00272 0.00910 0.00638 1.22747
D29 -1.33648 -0.00019 -0.00250 0.00062 -0.00185 -1.33832
D30 2.24472 0.00100 0.00191 0.00286 0.00475 2.24946
D31 0.38962 0.00034 -0.00056 0.00303 0.00246 0.39208
D32 -1.67278 -0.00056 -0.00237 -0.00129 -0.00363 -1.67641
D33 1.90842 0.00063 0.00204 0.00094 0.00297 1.91138
D34 0.05332 -0.00002 -0.00042 0.00111 0.00068 0.05400
D35 2.98100 -0.00108 -0.00216 -0.01034 -0.01247 2.96853
D36 0.27901 0.00011 0.00225 -0.00810 -0.00588 0.27313
D37 -1.57609 -0.00054 -0.00022 -0.00793 -0.00816 -1.58425
D38 -1.68374 0.00019 -0.00055 0.00465 0.00409 -1.67965
D39 -2.70277 0.00010 -0.00077 0.00531 0.00454 -2.69823
D40 -2.14117 0.00014 -0.00044 0.00239 0.00196 -2.13921
D41 -2.08683 0.00031 0.00005 0.00195 0.00198 -2.08485
D42 -3.10587 0.00021 -0.00017 0.00261 0.00243 -3.10343
D43 -2.54427 0.00026 0.00015 -0.00030 -0.00015 -2.54442
D44 -2.53715 0.00026 0.00003 0.00082 0.00085 -2.53630
D45 2.72701 0.00016 -0.00019 0.00148 0.00129 2.72830
D46 -2.99458 0.00020 0.00013 -0.00143 -0.00129 -2.99587
D47 2.48090 -0.00012 -0.00013 -0.00117 -0.00132 2.47958
D48 1.46187 -0.00021 -0.00035 -0.00051 -0.00087 1.46100
D49 2.02347 -0.00017 -0.00003 -0.00342 -0.00345 2.02002
D50 -3.13841 0.00004 -0.00001 -0.00011 -0.00012 -3.13854
D51 1.69261 0.00025 0.00023 0.00679 0.00702 1.69963
D52 2.41433 0.00010 0.00017 0.00321 0.00338 2.41771
D53 -1.68233 -0.00020 -0.00031 -0.00747 -0.00778 -1.69011
D54 -3.13449 0.00001 -0.00007 -0.00057 -0.00064 -3.13513
D55 -2.41276 -0.00013 -0.00013 -0.00414 -0.00428 -2.41704
D56 -2.41630 -0.00007 -0.00011 -0.00295 -0.00306 -2.41936
D57 2.41473 0.00014 0.00013 0.00395 0.00409 2.41881
D58 3.13645 0.00000 0.00007 0.00037 0.00045 3.13689
D59 1.68649 -0.00020 0.00075 -0.00511 -0.00435 1.68214
D60 2.70628 -0.00015 0.00078 -0.00604 -0.00526 2.70102
D61 2.13071 -0.00016 0.00066 -0.00216 -0.00150 2.12921
D62 2.09844 -0.00029 0.00007 -0.00279 -0.00270 2.09573
D63 3.11822 -0.00023 0.00011 -0.00372 -0.00361 3.11461
D64 2.54266 -0.00024 -0.00001 0.00016 0.00015 2.54281
D65 2.54862 -0.00022 0.00001 -0.00152 -0.00150 2.54713
D66 -2.71478 -0.00017 0.00005 -0.00245 -0.00240 -2.71718
D67 2.99284 -0.00018 -0.00007 0.00144 0.00136 2.99420
D68 -2.47867 0.00017 0.00027 0.00166 0.00195 -2.47672
D69 -1.45888 0.00022 0.00030 0.00073 0.00104 -1.45784
D70 -2.03445 0.00021 0.00018 0.00461 0.00480 -2.02965
D71 0.97151 -0.00100 -0.00103 -0.00703 -0.00805 0.96345
D72 2.00432 0.00049 0.00078 0.00367 0.00447 2.00879
D73 -2.54452 0.00024 0.00004 -0.00012 -0.00009 -2.54461
D74 -2.99411 0.00018 0.00010 -0.00141 -0.00131 -2.99542
D75 2.02073 -0.00018 -0.00006 -0.00371 -0.00377 2.01695
D76 -2.14338 0.00015 -0.00056 0.00285 0.00229 -2.14108
D77 -2.08749 0.00030 -0.00014 0.00214 0.00199 -2.08550
D78 -2.53708 0.00024 -0.00008 0.00086 0.00077 -2.53631
D79 2.47776 -0.00013 -0.00023 -0.00145 -0.00170 2.47606
D80 -1.68635 0.00020 -0.00073 0.00511 0.00437 -1.68198
D81 -3.10705 0.00022 -0.00019 0.00291 0.00272 -3.10433
D82 2.72654 0.00016 -0.00013 0.00163 0.00150 2.72804
D83 1.45819 -0.00021 -0.00028 -0.00068 -0.00096 1.45723
D84 -2.70592 0.00012 -0.00078 0.00588 0.00510 -2.70081
D85 -2.00327 -0.00051 -0.00070 -0.00462 -0.00532 -2.00859
D86 0.38679 0.00034 -0.00060 0.00347 0.00285 0.38964
D87 0.05103 -0.00002 -0.00043 0.00151 0.00107 0.05210
D88 -1.58809 -0.00047 -0.00034 -0.00659 -0.00695 -1.59504
D89 1.21251 0.00001 -0.00281 0.01057 0.00777 1.22028
D90 -1.33051 -0.00029 -0.00250 -0.00095 -0.00342 -1.33393
D91 -1.66627 -0.00065 -0.00233 -0.00291 -0.00520 -1.67147
D92 2.97780 -0.00109 -0.00224 -0.01101 -0.01322 2.96458
D93 -0.50478 -0.00062 -0.00471 0.00615 0.00150 -0.50329
D94 2.24449 0.00103 0.00202 0.00396 0.00595 2.25044
D95 1.90874 0.00067 0.00219 0.00199 0.00416 1.91290
D96 0.26962 0.00023 0.00228 -0.00611 -0.00385 0.26577
D97 3.07022 0.00070 -0.00019 0.01106 0.01087 3.08109
D98 -0.37352 -0.00033 0.00046 -0.00419 -0.00372 -0.37724
D99 1.34394 0.00024 0.00260 -0.00065 0.00191 1.34585
D100 -2.24594 -0.00099 -0.00189 -0.00276 -0.00463 -2.25057
D101 -0.03538 0.00003 0.00030 -0.00244 -0.00212 -0.03751
D102 1.68208 0.00060 0.00244 0.00111 0.00351 1.68558
D103 -1.90780 -0.00062 -0.00205 -0.00100 -0.00304 -1.91084
D104 -1.20484 0.00000 0.00259 -0.01061 -0.00802 -1.21286
D105 0.51262 0.00057 0.00473 -0.00706 -0.00239 0.51023
D106 -3.07726 -0.00065 0.00024 -0.00917 -0.00893 -3.08619
D107 1.59593 0.00048 0.00013 0.00648 0.00663 1.60256
D108 -2.96980 0.00105 0.00227 0.01002 0.01226 -2.95754
D109 -0.27649 -0.00018 -0.00222 0.00791 0.00571 -0.27077
Item Value Threshold Converged?
Maximum Force 0.001220 0.000450 NO
RMS Force 0.000380 0.000300 NO
Maximum Displacement 0.014610 0.001800 NO
RMS Displacement 0.002829 0.001200 NO
Predicted change in Energy=-1.775378D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.206462 -0.555782 -1.996766
2 1 0 1.340700 -1.614146 -2.111149
3 1 0 2.092701 0.033803 -2.145456
4 6 0 -0.039547 0.012255 -2.184765
5 6 0 -1.208917 -0.680000 -1.939680
6 1 0 -1.236973 -1.747373 -2.044857
7 1 0 -2.157870 -0.187281 -2.047719
8 6 0 -1.154378 -0.746372 0.262893
9 1 0 -1.283505 0.313805 0.365792
10 1 0 -2.044018 -1.329656 0.415705
11 6 0 0.088237 -1.318106 0.452456
12 1 0 0.140692 -2.392022 0.504670
13 6 0 1.261410 -0.631344 0.201232
14 1 0 1.295486 0.435879 0.306490
15 1 0 2.207760 -1.128473 0.312573
16 1 0 -0.096188 1.086271 -2.227016
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072957 0.000000
3 H 1.074774 1.811745 0.000000
4 C 1.382226 2.134405 2.132719 0.000000
5 C 2.419245 2.720768 3.384160 1.380837 0.000000
6 H 2.718929 2.581965 3.777491 2.133001 1.072909
7 H 3.384837 3.778884 4.257439 2.132109 1.074689
8 C 3.273523 3.551693 4.117322 2.794529 2.204248
9 H 3.540875 4.091294 4.217053 2.853718 2.511656
10 H 4.121228 4.233467 5.052822 3.546981 2.582109
11 C 2.798259 2.868514 3.548899 2.956540 2.795014
12 H 3.280980 2.981212 4.088782 3.611938 3.275258
13 C 2.199983 2.513821 2.576900 2.792793 3.269310
14 H 2.509244 3.170115 2.609455 2.857993 3.544362
15 H 2.581399 2.619561 2.721402 3.548006 4.116728
16 H 2.108613 3.061098 2.430139 1.076338 2.107235
6 7 8 9 10
6 H 0.000000
7 H 1.811614 0.000000
8 C 2.516850 2.580408 0.000000
9 H 3.172041 2.615461 1.072957 0.000000
10 H 2.623009 2.717801 1.074723 1.811583 0.000000
11 C 2.859549 3.546074 1.380908 2.133617 2.132603
12 H 2.968775 4.081539 2.108039 3.060902 2.430944
13 C 3.540106 4.116606 2.419311 2.719738 3.385186
14 H 4.087636 4.225671 2.720561 2.582559 3.779064
15 H 4.219798 5.051291 3.384145 3.777820 4.257783
16 H 3.060083 2.429942 3.267720 2.954502 4.076116
11 12 13 14 15
11 C 0.000000
12 H 1.076463 0.000000
13 C 1.382422 2.109045 0.000000
14 H 2.134296 3.061021 1.072943 0.000000
15 H 2.132581 2.430273 1.074762 1.810933 0.000000
16 H 3.604804 4.429079 3.269505 2.962839 4.082006
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.080002 -1.204385 0.249960
2 1 0 -0.911025 -1.290031 1.306061
3 1 0 -1.350385 -2.120285 -0.243152
4 6 0 -1.446492 0.009503 -0.300230
5 6 0 -1.064834 1.214807 0.255009
6 1 0 -0.889484 1.291840 1.310685
7 1 0 -1.325675 2.137066 -0.231157
8 6 0 1.079769 1.203353 -0.254163
9 1 0 0.899391 1.283600 -1.308800
10 1 0 1.352391 2.122423 0.231655
11 6 0 1.448629 -0.006941 0.299044
12 1 0 1.779988 -0.007154 1.323238
13 6 0 1.062589 -1.215891 -0.249137
14 1 0 0.887536 -1.298928 -1.304442
15 1 0 1.327686 -2.135280 0.240312
16 1 0 -1.768386 0.014072 -1.327296
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5500607 3.6591742 2.3237001
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.5705165104 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.614736878 A.U. after 11 cycles
Convg = 0.4039D-08 -V/T = 2.0022
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 0.000910476 -0.000276061 0.012541677
2 1 -0.000575855 -0.000000739 -0.000574411
3 1 -0.000380043 -0.000489686 -0.001226326
4 6 -0.000025836 0.000620755 0.005492002
5 6 -0.000327476 -0.000176764 0.010979534
6 1 0.000486098 0.000019531 -0.000456715
7 1 0.000341308 -0.000348234 -0.001039778
8 6 -0.000807900 0.000170436 -0.011390900
9 1 0.000575505 -0.000063570 0.000630890
10 1 0.000411126 0.000374114 0.001110999
11 6 -0.000104508 -0.000693354 -0.005525262
12 1 0.000029284 0.000166673 0.002019646
13 6 0.000376430 0.000400580 -0.011944501
14 1 -0.000578685 -0.000039867 0.000665917
15 1 -0.000328162 0.000365243 0.000976944
16 1 -0.000001762 -0.000029057 -0.002259714
-------------------------------------------------------------------
Cartesian Forces: Max 0.012541677 RMS 0.003627568
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002452789 RMS 0.000534060
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6
DE= -2.85D-04 DEPred=-1.78D-04 R= 1.61D+00
SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.4000D+00 2.2691D-01
Trust test= 1.61D+00 RLast= 7.56D-02 DXMaxT set to 1.43D+00
ITU= 1 1 1 0 1 0
Eigenvalues --- 0.01289 0.01712 0.01826 0.01874 0.02535
Eigenvalues --- 0.02941 0.03401 0.03849 0.03982 0.04000
Eigenvalues --- 0.04246 0.04719 0.04829 0.05346 0.05442
Eigenvalues --- 0.05481 0.05913 0.06032 0.06337 0.06541
Eigenvalues --- 0.07248 0.07296 0.09439 0.09614 0.09870
Eigenvalues --- 0.10838 0.25940 0.26127 0.26206 0.26345
Eigenvalues --- 0.27703 0.28110 0.29289 0.29717 0.32037
Eigenvalues --- 0.32480 0.33295 0.36523 0.37231 0.39859
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4
RFO step: Lambda=-6.97500637D-05.
DidBck=F Rises=F RFO-DIIS coefs: 2.62564 -1.67692 0.05129
Iteration 1 RMS(Cart)= 0.00587162 RMS(Int)= 0.00009636
Iteration 2 RMS(Cart)= 0.00004865 RMS(Int)= 0.00007221
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007221
Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000616
Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000664
Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000761
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02760 0.00038 0.00230 -0.00124 0.00109 2.02868
R2 2.03103 0.00019 -0.00119 0.00003 -0.00111 2.02991
R3 2.61203 0.00061 0.00590 -0.00425 0.00178 2.61381
R4 5.28794 -0.00162 -0.01432 -0.00454 -0.01888 5.26906
R5 4.15737 -0.00245 0.00000 0.00000 0.00007 4.15743
R6 4.74178 -0.00099 0.01923 0.00334 0.02259 4.76438
R7 4.87814 -0.00121 0.00867 0.00781 0.01645 4.89459
R8 5.42071 -0.00081 -0.00735 -0.00483 -0.01234 5.40836
R9 4.75043 -0.00100 0.01933 0.00247 0.02187 4.77230
R10 4.86963 -0.00117 0.01084 0.00960 0.02040 4.89004
R11 2.60940 0.00054 0.00482 -0.00394 0.00099 2.61039
R12 5.28090 -0.00153 -0.01275 -0.00354 -0.01630 5.26460
R13 5.39274 -0.00075 -0.00440 -0.00246 -0.00700 5.38574
R14 5.58705 -0.00132 -0.02432 -0.00329 -0.02762 5.55943
R15 5.27761 -0.00150 -0.00807 -0.00386 -0.01195 5.26567
R16 5.40082 -0.00070 -0.00232 -0.00250 -0.00501 5.39581
R17 2.03398 0.00006 0.00034 -0.00071 -0.00037 2.03361
R18 2.02750 0.00038 0.00227 -0.00127 0.00102 2.02853
R19 2.03087 0.00018 -0.00116 0.00001 -0.00112 2.02975
R20 4.16543 -0.00227 0.00000 0.00000 0.00007 4.16549
R21 4.74634 -0.00086 0.01964 0.00260 0.02229 4.76863
R22 4.87948 -0.00108 0.01041 0.00895 0.01932 4.89880
R23 5.28181 -0.00148 -0.00917 -0.00405 -0.01322 5.26860
R24 4.75616 -0.00091 0.01656 0.00139 0.01797 4.77413
R25 5.40377 -0.00075 -0.00460 -0.00390 -0.00868 5.39509
R26 4.87627 -0.00107 0.00963 0.00844 0.01804 4.89430
R27 2.02759 0.00031 0.00245 -0.00144 0.00106 2.02865
R28 2.03093 0.00017 -0.00126 0.00012 -0.00110 2.02983
R29 2.60954 0.00052 0.00547 -0.00434 0.00125 2.61078
R30 2.03422 -0.00007 -0.00045 -0.00012 -0.00057 2.03365
R31 2.61240 0.00061 0.00522 -0.00396 0.00139 2.61379
R32 2.02757 0.00037 0.00225 -0.00121 0.00108 2.02865
R33 2.03100 0.00024 -0.00130 0.00010 -0.00115 2.02985
A1 2.00776 0.00002 0.00447 -0.00195 0.00242 2.01019
A2 2.09862 -0.00032 -0.00809 -0.00103 -0.00900 2.08961
A3 2.07515 0.00077 0.01013 0.00136 0.01132 2.08647
A4 1.39794 0.00053 0.01402 0.00397 0.01799 1.41594
A5 2.09332 -0.00023 -0.00113 0.00011 -0.00094 2.09238
A6 2.21436 0.00085 0.01030 0.00548 0.01576 2.23012
A7 1.45145 0.00050 0.01147 0.00728 0.01872 1.47017
A8 1.49635 0.00047 0.00592 0.00353 0.00951 1.50586
A9 2.16822 0.00026 -0.00717 -0.00145 -0.00869 2.15953
A10 0.82089 0.00035 -0.00034 -0.00077 -0.00112 0.81977
A11 0.81144 0.00036 0.00161 -0.00077 0.00086 0.81230
A12 0.72688 0.00030 -0.00039 -0.00169 -0.00207 0.72480
A13 2.13321 -0.00011 0.00050 -0.00205 -0.00165 2.13156
A14 1.70008 0.00002 0.00548 -0.00094 0.00453 1.70461
A15 1.89106 -0.00007 0.00321 -0.00125 0.00193 1.89298
A16 2.05200 0.00008 0.00312 0.00209 0.00497 2.05698
A17 1.69846 0.00009 0.00738 -0.00069 0.00669 1.70516
A18 1.89144 0.00002 0.00453 -0.00108 0.00342 1.89486
A19 2.05178 0.00009 0.00407 0.00214 0.00592 2.05770
A20 0.89564 0.00046 0.00408 -0.00145 0.00265 0.89829
A21 1.00405 0.00035 -0.00011 -0.00203 -0.00218 1.00187
A22 1.85904 0.00043 0.01091 0.00549 0.01627 1.87532
A23 0.75123 0.00022 0.00187 -0.00074 0.00113 0.75237
A24 1.00490 0.00034 0.00016 -0.00222 -0.00210 1.00280
A25 0.93835 0.00013 -0.00511 -0.00307 -0.00825 0.93010
A26 1.47736 0.00030 0.00986 0.00555 0.01538 1.49274
A27 0.75097 0.00024 0.00143 -0.00054 0.00091 0.75188
A28 2.07864 0.00058 0.01481 0.00631 0.02105 2.09968
A29 1.86294 0.00042 0.00988 0.00508 0.01482 1.87776
A30 1.48157 0.00028 0.00904 0.00507 0.01410 1.49567
A31 2.09843 -0.00031 -0.00820 -0.00032 -0.00837 2.09005
A32 2.09449 -0.00021 -0.00065 0.00027 -0.00028 2.09421
A33 2.16751 0.00016 -0.00939 -0.00156 -0.01100 2.15651
A34 2.00773 0.00006 0.00597 -0.00230 0.00362 2.01135
A35 2.07469 0.00071 0.00836 0.00070 0.00888 2.08357
A36 1.40064 0.00051 0.01253 0.00302 0.01551 1.41616
A37 1.45519 0.00048 0.00983 0.00646 0.01625 1.47144
A38 1.49219 0.00046 0.00593 0.00326 0.00924 1.50143
A39 2.21493 0.00078 0.00877 0.00458 0.01334 2.22827
A40 0.72671 0.00027 -0.00084 -0.00171 -0.00256 0.72415
A41 0.82101 0.00029 -0.00063 -0.00101 -0.00164 0.81936
A42 0.81199 0.00030 0.00072 -0.00098 -0.00024 0.81175
A43 0.82024 0.00033 -0.00028 -0.00079 -0.00106 0.81918
A44 0.81210 0.00032 0.00126 -0.00089 0.00038 0.81248
A45 2.21693 0.00079 0.00963 0.00486 0.01448 2.23141
A46 0.72630 0.00028 -0.00036 -0.00162 -0.00198 0.72432
A47 2.06800 0.00078 0.01031 0.00159 0.01176 2.07975
A48 1.45791 0.00046 0.01031 0.00647 0.01674 1.47465
A49 1.39488 0.00056 0.01382 0.00381 0.01763 1.41250
A50 1.49372 0.00045 0.00632 0.00349 0.00986 1.50357
A51 2.16829 0.00019 -0.00769 -0.00164 -0.00938 2.15890
A52 2.00756 0.00008 0.00508 -0.00205 0.00292 2.01048
A53 2.09928 -0.00034 -0.00795 -0.00072 -0.00856 2.09073
A54 2.09516 -0.00023 -0.00155 0.00009 -0.00137 2.09379
A55 0.89459 0.00046 0.00424 -0.00127 0.00300 0.89758
A56 1.00238 0.00037 0.00045 -0.00169 -0.00127 1.00111
A57 1.69779 0.00008 0.00622 -0.00051 0.00572 1.70351
A58 1.87001 0.00039 0.00950 0.00447 0.01384 1.88385
A59 0.74973 0.00025 0.00204 -0.00061 0.00145 0.75118
A60 1.00192 0.00036 0.00046 -0.00193 -0.00150 1.00042
A61 0.93522 0.00016 -0.00446 -0.00268 -0.00720 0.92802
A62 1.88909 0.00002 0.00390 -0.00085 0.00303 1.89211
A63 1.48982 0.00024 0.00832 0.00436 0.01265 1.50247
A64 0.75030 0.00024 0.00166 -0.00046 0.00122 0.75152
A65 2.08780 0.00053 0.01363 0.00542 0.01898 2.10679
A66 1.86700 0.00038 0.00940 0.00476 0.01404 1.88104
A67 1.69602 0.00007 0.00772 -0.00061 0.00710 1.70312
A68 1.48588 0.00023 0.00852 0.00473 0.01320 1.49908
A69 1.88510 0.00001 0.00560 -0.00049 0.00509 1.89019
A70 2.05280 0.00007 0.00311 0.00214 0.00502 2.05782
A71 2.13296 -0.00011 0.00080 -0.00223 -0.00156 2.13141
A72 2.05225 0.00008 0.00373 0.00221 0.00568 2.05793
A73 0.72733 0.00029 -0.00103 -0.00170 -0.00274 0.72459
A74 0.82155 0.00034 -0.00072 -0.00105 -0.00177 0.81977
A75 2.06930 0.00079 0.01005 0.00193 0.01177 2.08107
A76 1.45724 0.00045 0.00972 0.00639 0.01607 1.47331
A77 0.81313 0.00033 0.00078 -0.00103 -0.00023 0.81290
A78 2.17425 0.00018 -0.01030 -0.00209 -0.01247 2.16178
A79 1.39220 0.00056 0.01472 0.00441 0.01910 1.41129
A80 1.50042 0.00044 0.00491 0.00266 0.00763 1.50805
A81 2.22090 0.00080 0.00826 0.00424 0.01247 2.23337
A82 2.09816 -0.00034 -0.00891 -0.00028 -0.00905 2.08911
A83 2.09281 -0.00021 -0.00037 0.00011 -0.00016 2.09265
A84 2.00640 0.00005 0.00637 -0.00231 0.00401 2.01040
D1 0.50897 0.00078 -0.00792 -0.00065 -0.00849 0.50048
D2 1.34784 0.00044 0.00172 0.00064 0.00240 1.35024
D3 1.68752 0.00065 0.00461 0.00065 0.00530 1.69282
D4 -2.96253 0.00099 0.01914 0.00732 0.02650 -2.93603
D5 -3.08125 -0.00057 -0.01805 -0.00843 -0.02646 -3.10772
D6 -2.24238 -0.00091 -0.00841 -0.00714 -0.01557 -2.25796
D7 -1.90270 -0.00071 -0.00552 -0.00713 -0.01267 -1.91538
D8 -0.26957 -0.00036 0.00901 -0.00047 0.00853 -0.26104
D9 -1.21831 0.00012 -0.01618 -0.00437 -0.02050 -1.23880
D10 -0.37944 -0.00023 -0.00654 -0.00309 -0.00961 -0.38905
D11 -0.03976 -0.00002 -0.00365 -0.00308 -0.00671 -0.04647
D12 1.59337 0.00032 0.01088 0.00359 0.01449 1.60787
D13 2.54052 -0.00012 0.00114 0.00379 0.00494 2.54547
D14 2.99231 -0.00003 0.00288 0.00449 0.00735 2.99967
D15 2.12840 -0.00008 -0.00246 0.00263 0.00013 2.12853
D16 -2.02724 0.00016 0.00686 0.00630 0.01320 -2.01404
D17 2.09423 -0.00018 -0.00427 -0.00153 -0.00580 2.08843
D18 2.54602 -0.00009 -0.00254 -0.00083 -0.00339 2.54263
D19 1.68210 -0.00014 -0.00788 -0.00269 -0.01061 1.67149
D20 -2.47353 0.00011 0.00144 0.00098 0.00246 -2.47108
D21 3.11366 -0.00010 -0.00547 -0.00320 -0.00868 3.10498
D22 -2.71774 -0.00002 -0.00374 -0.00250 -0.00627 -2.72401
D23 2.70153 -0.00007 -0.00908 -0.00436 -0.01349 2.68804
D24 -1.45411 0.00018 0.00024 -0.00069 -0.00043 -1.45453
D25 -0.96102 0.00058 0.00994 0.00305 0.01311 -0.94790
D26 -0.50294 -0.00074 0.00939 0.00062 0.00989 -0.49305
D27 3.08485 0.00044 0.01442 0.00722 0.02162 3.10647
D28 1.22747 -0.00016 0.01388 0.00351 0.01732 1.24479
D29 -1.33832 -0.00035 0.00023 -0.00097 -0.00082 -1.33914
D30 2.24946 0.00083 0.00525 0.00563 0.01091 2.26038
D31 0.39208 0.00023 0.00472 0.00192 0.00661 0.39870
D32 -1.67641 -0.00056 -0.00284 -0.00111 -0.00403 -1.68044
D33 1.91138 0.00061 0.00219 0.00548 0.00770 1.91908
D34 0.05400 0.00001 0.00165 0.00177 0.00340 0.05740
D35 2.96853 -0.00094 -0.01749 -0.00733 -0.02494 2.94358
D36 0.27313 0.00024 -0.01246 -0.00074 -0.01321 0.25991
D37 -1.58425 -0.00036 -0.01299 -0.00445 -0.01751 -1.60176
D38 -1.67965 0.00012 0.00735 0.00223 0.00963 -1.67002
D39 -2.69823 0.00005 0.00836 0.00373 0.01216 -2.68607
D40 -2.13921 0.00007 0.00375 -0.00213 0.00169 -2.13753
D41 -2.08485 0.00018 0.00316 0.00061 0.00376 -2.08109
D42 -3.10343 0.00011 0.00417 0.00211 0.00629 -3.09714
D43 -2.54442 0.00013 -0.00044 -0.00375 -0.00418 -2.54860
D44 -2.53630 0.00009 0.00133 -0.00015 0.00120 -2.53510
D45 2.72830 0.00002 0.00234 0.00135 0.00373 2.73203
D46 -2.99587 0.00004 -0.00227 -0.00451 -0.00675 -3.00261
D47 2.47958 -0.00012 -0.00197 -0.00149 -0.00351 2.47607
D48 1.46100 -0.00019 -0.00096 0.00000 -0.00098 1.46001
D49 2.02002 -0.00017 -0.00557 -0.00586 -0.01146 2.00856
D50 -3.13854 0.00003 -0.00018 -0.00025 -0.00044 -3.13897
D51 1.69963 0.00021 0.01112 0.00342 0.01459 1.71422
D52 2.41771 0.00010 0.00528 0.00217 0.00746 2.42517
D53 -1.69011 -0.00018 -0.01225 -0.00440 -0.01672 -1.70683
D54 -3.13513 0.00000 -0.00095 -0.00073 -0.00169 -3.13682
D55 -2.41704 -0.00010 -0.00679 -0.00198 -0.00882 -2.42587
D56 -2.41936 -0.00007 -0.00483 -0.00197 -0.00680 -2.42616
D57 2.41881 0.00011 0.00648 0.00170 0.00822 2.42704
D58 3.13689 0.00000 0.00063 0.00045 0.00109 3.13799
D59 1.68214 -0.00015 -0.00804 -0.00271 -0.01078 1.67135
D60 2.70102 -0.00008 -0.00956 -0.00412 -0.01374 2.68728
D61 2.12921 -0.00009 -0.00329 0.00276 -0.00058 2.12863
D62 2.09573 -0.00019 -0.00449 -0.00190 -0.00637 2.08936
D63 3.11461 -0.00012 -0.00601 -0.00331 -0.00933 3.10528
D64 2.54281 -0.00013 0.00026 0.00358 0.00383 2.54664
D65 2.54713 -0.00010 -0.00245 -0.00110 -0.00356 2.54356
D66 -2.71718 -0.00003 -0.00396 -0.00251 -0.00652 -2.72370
D67 2.99420 -0.00004 0.00230 0.00437 0.00664 3.00084
D68 -2.47672 0.00013 0.00282 0.00105 0.00392 -2.47280
D69 -1.45784 0.00020 0.00130 -0.00036 0.00097 -1.45688
D70 -2.02965 0.00019 0.00757 0.00652 0.01412 -2.01552
D71 0.96345 -0.00062 -0.01176 -0.00271 -0.01457 0.94888
D72 2.00879 0.00026 0.00625 0.00225 0.00865 2.01744
D73 -2.54461 0.00013 -0.00019 -0.00353 -0.00372 -2.54833
D74 -2.99542 0.00003 -0.00225 -0.00443 -0.00665 -3.00207
D75 2.01695 -0.00017 -0.00606 -0.00545 -0.01154 2.00542
D76 -2.14108 0.00008 0.00445 -0.00168 0.00285 -2.13824
D77 -2.08550 0.00019 0.00341 0.00099 0.00438 -2.08112
D78 -2.53631 0.00010 0.00135 0.00009 0.00145 -2.53487
D79 2.47606 -0.00011 -0.00246 -0.00092 -0.00344 2.47262
D80 -1.68198 0.00014 0.00805 0.00285 0.01095 -1.67103
D81 -3.10433 0.00011 0.00466 0.00245 0.00712 -3.09721
D82 2.72804 0.00002 0.00260 0.00156 0.00419 2.73223
D83 1.45723 -0.00018 -0.00120 0.00054 -0.00069 1.45654
D84 -2.70081 0.00006 0.00931 0.00431 0.01369 -2.68712
D85 -2.00859 -0.00026 -0.00775 -0.00196 -0.00984 -2.01843
D86 0.38964 0.00025 0.00542 0.00234 0.00775 0.39738
D87 0.05210 0.00003 0.00228 0.00207 0.00433 0.05643
D88 -1.59504 -0.00029 -0.01086 -0.00344 -0.01432 -1.60936
D89 1.22028 -0.00010 0.01625 0.00445 0.02065 1.24093
D90 -1.33393 -0.00041 -0.00233 -0.00127 -0.00364 -1.33757
D91 -1.67147 -0.00062 -0.00546 -0.00154 -0.00705 -1.67852
D92 2.96458 -0.00094 -0.01860 -0.00705 -0.02571 2.93887
D93 -0.50329 -0.00076 0.00850 0.00083 0.00926 -0.49403
D94 2.25044 0.00085 0.00707 0.00617 0.01327 2.26371
D95 1.91290 0.00064 0.00394 0.00590 0.00986 1.92276
D96 0.26577 0.00032 -0.00920 0.00039 -0.00880 0.25697
D97 3.08109 0.00050 0.01790 0.00828 0.02617 3.10726
D98 -0.37724 -0.00023 -0.00664 -0.00354 -0.01014 -0.38738
D99 1.34585 0.00041 -0.00024 0.00095 0.00078 1.34663
D100 -2.25057 -0.00083 -0.00509 -0.00583 -0.01096 -2.26153
D101 -0.03751 -0.00002 -0.00384 -0.00360 -0.00739 -0.04490
D102 1.68558 0.00062 0.00256 0.00089 0.00353 1.68911
D103 -1.91084 -0.00062 -0.00229 -0.00589 -0.00821 -1.91905
D104 -1.21286 0.00011 -0.01638 -0.00534 -0.02162 -1.23448
D105 0.51023 0.00075 -0.00998 -0.00085 -0.01070 0.49953
D106 -3.08619 -0.00050 -0.01483 -0.00763 -0.02244 -3.10863
D107 1.60256 0.00029 0.01061 0.00253 0.01323 1.61579
D108 -2.95754 0.00093 0.01701 0.00702 0.02415 -2.93338
D109 -0.27077 -0.00031 0.01216 0.00024 0.01241 -0.25836
Item Value Threshold Converged?
Maximum Force 0.000687 0.000450 NO
RMS Force 0.000215 0.000300 YES
Maximum Displacement 0.025811 0.001800 NO
RMS Displacement 0.005879 0.001200 NO
Predicted change in Energy=-2.412093D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.206171 -0.557094 -1.995507
2 1 0 1.327883 -1.616268 -2.121236
3 1 0 2.092670 0.027250 -2.158398
4 6 0 -0.039752 0.016177 -2.174929
5 6 0 -1.209498 -0.680190 -1.940574
6 1 0 -1.226502 -1.747246 -2.056320
7 1 0 -2.158429 -0.191339 -2.059906
8 6 0 -1.154020 -0.745996 0.262029
9 1 0 -1.271798 0.314762 0.377614
10 1 0 -2.043132 -1.325480 0.427728
11 6 0 0.088705 -1.322244 0.441756
12 1 0 0.141532 -2.395041 0.508329
13 6 0 1.261952 -0.629838 0.202602
14 1 0 1.283293 0.437008 0.320148
15 1 0 2.208730 -1.122247 0.324862
16 1 0 -0.095755 1.089246 -2.233794
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073532 0.000000
3 H 1.074184 1.813128 0.000000
4 C 1.383169 2.130302 2.132515 0.000000
5 C 2.419427 2.710568 3.384114 1.381360 0.000000
6 H 2.708886 2.558565 3.765124 2.128874 1.073450
7 H 3.385035 3.766770 4.257855 2.131921 1.074098
8 C 3.271491 3.549249 4.122787 2.785904 2.204283
9 H 3.540080 4.090412 4.222992 2.850012 2.523451
10 H 4.125585 4.236215 5.061895 3.547872 2.592334
11 C 2.788268 2.861982 3.549339 2.941923 2.788020
12 H 3.283397 2.988064 4.097056 3.612023 3.280719
13 C 2.200019 2.525394 2.587697 2.786471 3.271666
14 H 2.521200 3.190343 2.639353 2.855339 3.545843
15 H 2.590104 2.646384 2.738868 3.549738 4.124548
16 H 2.112398 3.059284 2.433664 1.076140 2.111233
6 7 8 9 10
6 H 0.000000
7 H 1.813655 0.000000
8 C 2.526360 2.589954 0.000000
9 H 3.190292 2.642680 1.073517 0.000000
10 H 2.648635 2.736401 1.074141 1.813246 0.000000
11 C 2.854958 3.547798 1.381567 2.129523 2.131886
12 H 2.978016 4.091693 2.111509 3.059023 2.433766
13 C 3.541714 4.124346 2.419493 2.709758 3.384994
14 H 4.088722 4.231422 2.709866 2.558659 3.766038
15 H 4.226284 5.062193 3.384317 3.765880 4.257959
16 H 3.058721 2.434083 3.273709 2.966876 4.087405
11 12 13 14 15
11 C 0.000000
12 H 1.076159 0.000000
13 C 1.383159 2.112996 0.000000
14 H 2.129975 3.059335 1.073514 0.000000
15 H 2.132644 2.434537 1.074152 1.813211 0.000000
16 H 3.606643 4.440247 3.276376 2.974863 4.092441
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.071511 -1.210197 0.250707
2 1 0 -0.913684 -1.282339 1.310120
3 1 0 -1.348665 -2.128107 -0.233544
4 6 0 -1.437922 0.001266 -0.307198
5 6 0 -1.072850 1.209226 0.254682
6 1 0 -0.908299 1.276218 1.313327
7 1 0 -1.348756 2.129740 -0.225128
8 6 0 1.071918 1.209216 -0.254074
9 1 0 0.904031 1.277112 -1.312206
10 1 0 1.350428 2.129562 0.224648
11 6 0 1.439282 0.001101 0.306488
12 1 0 1.783772 0.002965 1.326018
13 6 0 1.070732 -1.210273 -0.250174
14 1 0 0.908127 -1.281542 -1.308905
15 1 0 1.350310 -2.128391 0.232215
16 1 0 -1.775158 0.002742 -1.329131
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5483268 3.6656364 2.3290926
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.6094620719 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615012609 A.U. after 11 cycles
Convg = 0.5595D-08 -V/T = 2.0022
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 -0.001117996 0.000327549 0.011879701
2 1 0.000131116 0.000328772 0.000514336
3 1 0.000106638 -0.000311320 -0.000544739
4 6 0.000161981 0.000024035 0.001571756
5 6 0.001617324 0.000529894 0.010705878
6 1 -0.000242568 0.000316071 0.000497115
7 1 -0.000109514 -0.000290174 -0.000509488
8 6 0.001162163 -0.000416670 -0.010645349
9 1 -0.000132965 -0.000403508 -0.000440198
10 1 -0.000109168 0.000254305 0.000431285
11 6 -0.000093513 0.000032900 -0.001504771
12 1 0.000047623 0.000062610 0.000637055
13 6 -0.001719235 -0.000396335 -0.011857881
14 1 0.000204772 -0.000341888 -0.000378975
15 1 0.000122353 0.000309351 0.000483345
16 1 -0.000029013 -0.000025593 -0.000839071
-------------------------------------------------------------------
Cartesian Forces: Max 0.011879701 RMS 0.003314412
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002333985 RMS 0.000483456
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7
DE= -2.76D-04 DEPred=-2.41D-04 R= 1.14D+00
SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.4000D+00 4.9065D-01
Trust test= 1.14D+00 RLast= 1.64D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 0 1 0
Eigenvalues --- 0.01290 0.01377 0.01829 0.01862 0.02518
Eigenvalues --- 0.03118 0.03373 0.03845 0.03986 0.04003
Eigenvalues --- 0.04271 0.04704 0.04819 0.05309 0.05431
Eigenvalues --- 0.05471 0.05894 0.06038 0.06353 0.06531
Eigenvalues --- 0.07219 0.07340 0.09450 0.09619 0.09897
Eigenvalues --- 0.11071 0.25821 0.26052 0.26084 0.26252
Eigenvalues --- 0.27617 0.28013 0.29214 0.29857 0.32032
Eigenvalues --- 0.32444 0.33255 0.36529 0.37230 0.42012
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4
RFO step: Lambda=-1.36180720D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.57333 -1.38436 0.81826 -0.00723
Iteration 1 RMS(Cart)= 0.00184300 RMS(Int)= 0.00002192
Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00002049
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002049
Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000434
Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000468
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02868 0.00036 -0.00056 0.00036 -0.00023 2.02846
R2 2.02991 0.00048 -0.00014 -0.00002 -0.00015 2.02976
R3 2.61381 -0.00005 -0.00226 0.00046 -0.00181 2.61200
R4 5.26906 -0.00145 -0.00537 0.00119 -0.00419 5.26488
R5 4.15743 -0.00233 0.00004 0.00000 0.00000 4.15743
R6 4.76438 -0.00144 0.00234 -0.00342 -0.00111 4.76327
R7 4.89459 -0.00120 0.00411 0.00306 0.00717 4.90175
R8 5.40836 -0.00079 -0.00599 -0.00403 -0.00998 5.39839
R9 4.77230 -0.00147 0.00190 -0.00428 -0.00242 4.76989
R10 4.89004 -0.00119 0.00497 0.00356 0.00852 4.89856
R11 2.61039 -0.00003 -0.00216 0.00046 -0.00171 2.60868
R12 5.26460 -0.00134 -0.00472 0.00178 -0.00295 5.26165
R13 5.38574 -0.00074 -0.00446 -0.00267 -0.00710 5.37864
R14 5.55943 -0.00063 -0.00684 0.00285 -0.00399 5.55544
R15 5.26567 -0.00147 -0.00426 0.00121 -0.00307 5.26260
R16 5.39581 -0.00074 -0.00402 -0.00301 -0.00698 5.38883
R17 2.03361 0.00002 -0.00027 0.00029 0.00002 2.03363
R18 2.02853 0.00033 -0.00055 0.00039 -0.00019 2.02834
R19 2.02975 0.00044 -0.00013 0.00003 -0.00009 2.02966
R20 4.16549 -0.00210 0.00004 0.00000 0.00000 4.16549
R21 4.76863 -0.00132 0.00200 -0.00396 -0.00200 4.76664
R22 4.89880 -0.00107 0.00459 0.00306 0.00764 4.90644
R23 5.26860 -0.00139 -0.00442 0.00118 -0.00325 5.26534
R24 4.77413 -0.00133 0.00117 -0.00430 -0.00315 4.77098
R25 5.39509 -0.00076 -0.00486 -0.00336 -0.00818 5.38691
R26 4.89430 -0.00104 0.00451 0.00339 0.00788 4.90219
R27 2.02865 0.00028 -0.00064 0.00040 -0.00028 2.02837
R28 2.02983 0.00045 -0.00010 -0.00004 -0.00013 2.02970
R29 2.61078 -0.00009 -0.00233 0.00047 -0.00187 2.60891
R30 2.03365 -0.00002 -0.00010 -0.00006 -0.00015 2.03349
R31 2.61379 -0.00002 -0.00213 0.00037 -0.00177 2.61202
R32 2.02865 0.00035 -0.00052 0.00037 -0.00018 2.02846
R33 2.02985 0.00050 -0.00008 -0.00002 -0.00009 2.02976
A1 2.01019 -0.00034 -0.00085 -0.00130 -0.00209 2.00810
A2 2.08961 0.00019 -0.00075 0.00005 -0.00069 2.08892
A3 2.08647 0.00044 0.00097 -0.00195 -0.00092 2.08556
A4 1.41594 0.00006 0.00271 -0.00117 0.00153 1.41746
A5 2.09238 -0.00028 0.00035 0.00119 0.00150 2.09388
A6 2.23012 0.00053 0.00335 0.00208 0.00542 2.23554
A7 1.47017 0.00017 0.00421 0.00265 0.00686 1.47703
A8 1.50586 0.00027 0.00174 0.00062 0.00238 1.50824
A9 2.15953 0.00049 -0.00190 0.00010 -0.00180 2.15773
A10 0.81977 0.00036 -0.00017 0.00026 0.00010 0.81987
A11 0.81230 0.00025 -0.00007 0.00002 -0.00005 0.81224
A12 0.72480 0.00028 -0.00086 -0.00030 -0.00115 0.72366
A13 2.13156 -0.00035 -0.00089 -0.00057 -0.00145 2.13012
A14 1.70461 -0.00029 0.00050 -0.00068 -0.00018 1.70443
A15 1.89298 -0.00020 0.00041 -0.00039 0.00004 1.89303
A16 2.05698 0.00013 0.00131 0.00061 0.00196 2.05894
A17 1.70516 -0.00024 0.00088 -0.00069 0.00020 1.70535
A18 1.89486 -0.00013 0.00072 -0.00049 0.00025 1.89511
A19 2.05770 0.00013 0.00136 0.00040 0.00182 2.05952
A20 0.89829 0.00014 -0.00026 -0.00024 -0.00050 0.89779
A21 1.00187 0.00023 -0.00073 0.00006 -0.00066 1.00121
A22 1.87532 0.00027 0.00363 0.00252 0.00618 1.88150
A23 0.75237 0.00016 0.00017 0.00007 0.00026 0.75262
A24 1.00280 0.00021 -0.00085 0.00000 -0.00082 1.00197
A25 0.93010 0.00021 -0.00161 0.00015 -0.00143 0.92866
A26 1.49274 0.00014 0.00349 0.00237 0.00585 1.49860
A27 0.75188 0.00020 0.00026 0.00012 0.00039 0.75227
A28 2.09968 0.00031 0.00461 0.00266 0.00727 2.10696
A29 1.87776 0.00026 0.00332 0.00242 0.00577 1.88352
A30 1.49567 0.00013 0.00319 0.00224 0.00542 1.50109
A31 2.09005 0.00020 -0.00029 0.00022 -0.00008 2.08997
A32 2.09421 -0.00026 0.00048 0.00105 0.00149 2.09570
A33 2.15651 0.00043 -0.00224 0.00036 -0.00188 2.15463
A34 2.01135 -0.00032 -0.00097 -0.00140 -0.00232 2.00903
A35 2.08357 0.00039 0.00051 -0.00194 -0.00135 2.08222
A36 1.41616 0.00005 0.00208 -0.00142 0.00067 1.41682
A37 1.47144 0.00018 0.00380 0.00236 0.00616 1.47759
A38 1.50143 0.00026 0.00169 0.00072 0.00244 1.50386
A39 2.22827 0.00048 0.00284 0.00196 0.00480 2.23307
A40 0.72415 0.00025 -0.00089 -0.00021 -0.00108 0.72307
A41 0.81936 0.00031 -0.00038 0.00027 -0.00010 0.81927
A42 0.81175 0.00021 -0.00026 0.00008 -0.00019 0.81156
A43 0.81918 0.00034 -0.00018 0.00030 0.00013 0.81931
A44 0.81248 0.00022 -0.00016 -0.00006 -0.00022 0.81225
A45 2.23141 0.00047 0.00297 0.00169 0.00466 2.23607
A46 0.72432 0.00025 -0.00083 -0.00024 -0.00106 0.72326
A47 2.07975 0.00042 0.00113 -0.00170 -0.00052 2.07924
A48 1.47465 0.00014 0.00369 0.00211 0.00581 1.48046
A49 1.41250 0.00009 0.00262 -0.00116 0.00145 1.41396
A50 1.50357 0.00024 0.00173 0.00057 0.00232 1.50590
A51 2.15890 0.00042 -0.00203 0.00004 -0.00200 2.15691
A52 2.01048 -0.00029 -0.00089 -0.00122 -0.00204 2.00843
A53 2.09073 0.00016 -0.00056 -0.00009 -0.00065 2.09008
A54 2.09379 -0.00025 0.00031 0.00130 0.00157 2.09536
A55 0.89758 0.00015 -0.00015 -0.00020 -0.00035 0.89723
A56 1.00111 0.00024 -0.00052 0.00016 -0.00034 1.00077
A57 1.70351 -0.00023 0.00078 -0.00044 0.00034 1.70385
A58 1.88385 0.00023 0.00298 0.00181 0.00481 1.88865
A59 0.75118 0.00019 0.00025 0.00019 0.00046 0.75164
A60 1.00042 0.00024 -0.00067 0.00014 -0.00050 0.99991
A61 0.92802 0.00023 -0.00136 0.00032 -0.00102 0.92701
A62 1.89211 -0.00012 0.00067 -0.00020 0.00049 1.89260
A63 1.50247 0.00009 0.00273 0.00157 0.00430 1.50677
A64 0.75152 0.00019 0.00030 0.00019 0.00050 0.75202
A65 2.10679 0.00027 0.00403 0.00210 0.00614 2.11293
A66 1.88104 0.00023 0.00311 0.00216 0.00529 1.88632
A67 1.70312 -0.00028 0.00094 -0.00065 0.00029 1.70341
A68 1.49908 0.00010 0.00293 0.00195 0.00488 1.50395
A69 1.89019 -0.00018 0.00111 -0.00023 0.00089 1.89109
A70 2.05782 0.00012 0.00132 0.00053 0.00189 2.05971
A71 2.13141 -0.00035 -0.00099 -0.00045 -0.00143 2.12998
A72 2.05793 0.00012 0.00140 0.00028 0.00174 2.05966
A73 0.72459 0.00028 -0.00090 -0.00025 -0.00113 0.72346
A74 0.81977 0.00036 -0.00041 0.00031 -0.00008 0.81969
A75 2.08107 0.00047 0.00124 -0.00136 -0.00004 2.08103
A76 1.47331 0.00016 0.00375 0.00234 0.00610 1.47941
A77 0.81290 0.00024 -0.00029 0.00001 -0.00028 0.81262
A78 2.16178 0.00048 -0.00259 0.00006 -0.00254 2.15924
A79 1.41129 0.00008 0.00295 -0.00070 0.00224 1.41354
A80 1.50805 0.00026 0.00132 0.00038 0.00172 1.50977
A81 2.23337 0.00050 0.00262 0.00180 0.00442 2.23779
A82 2.08911 0.00021 -0.00030 0.00012 -0.00018 2.08894
A83 2.09265 -0.00028 0.00040 0.00113 0.00150 2.09415
A84 2.01040 -0.00036 -0.00094 -0.00142 -0.00232 2.00809
D1 0.50048 0.00094 -0.00312 -0.00187 -0.00499 0.49549
D2 1.35024 0.00041 -0.00063 -0.00285 -0.00348 1.34676
D3 1.69282 0.00048 -0.00032 -0.00288 -0.00319 1.68963
D4 -2.93603 0.00059 0.00459 -0.00003 0.00457 -2.93146
D5 -3.10772 -0.00018 -0.00625 -0.00237 -0.00862 -3.11634
D6 -2.25796 -0.00071 -0.00376 -0.00335 -0.00711 -2.26507
D7 -1.91538 -0.00063 -0.00345 -0.00338 -0.00683 -1.92221
D8 -0.26104 -0.00053 0.00147 -0.00053 0.00093 -0.26011
D9 -1.23880 0.00036 -0.00497 -0.00035 -0.00532 -1.24413
D10 -0.38905 -0.00017 -0.00248 -0.00134 -0.00382 -0.39286
D11 -0.04647 -0.00009 -0.00217 -0.00137 -0.00353 -0.05000
D12 1.60787 0.00002 0.00274 0.00148 0.00423 1.61210
D13 2.54547 -0.00002 0.00234 0.00264 0.00501 2.55048
D14 2.99967 0.00005 0.00285 0.00279 0.00568 3.00535
D15 2.12853 0.00002 0.00108 0.00299 0.00410 2.13263
D16 -2.01404 0.00013 0.00410 0.00403 0.00815 -2.00589
D17 2.08843 -0.00008 -0.00114 -0.00097 -0.00212 2.08631
D18 2.54263 0.00000 -0.00063 -0.00082 -0.00145 2.54118
D19 1.67149 -0.00004 -0.00240 -0.00062 -0.00303 1.66846
D20 -2.47108 0.00008 0.00062 0.00042 0.00102 -2.47006
D21 3.10498 0.00001 -0.00229 -0.00155 -0.00384 3.10114
D22 -2.72401 0.00009 -0.00178 -0.00140 -0.00317 -2.72718
D23 2.68804 0.00005 -0.00355 -0.00120 -0.00475 2.68329
D24 -1.45453 0.00016 -0.00052 -0.00016 -0.00070 -1.45523
D25 -0.94790 0.00024 0.00209 0.00006 0.00211 -0.94579
D26 -0.49305 -0.00091 0.00314 0.00150 0.00466 -0.48838
D27 3.10647 0.00011 0.00532 0.00219 0.00752 3.11399
D28 1.24479 -0.00039 0.00426 -0.00004 0.00422 1.24901
D29 -1.33914 -0.00036 0.00057 0.00226 0.00284 -1.33630
D30 2.26038 0.00066 0.00275 0.00294 0.00569 2.26607
D31 0.39870 0.00017 0.00170 0.00071 0.00240 0.40110
D32 -1.68044 -0.00044 0.00020 0.00220 0.00240 -1.67804
D33 1.91908 0.00058 0.00238 0.00288 0.00526 1.92434
D34 0.05740 0.00008 0.00132 0.00065 0.00196 0.05936
D35 2.94358 -0.00057 -0.00458 -0.00036 -0.00492 2.93866
D36 0.25991 0.00045 -0.00240 0.00033 -0.00207 0.25785
D37 -1.60176 -0.00004 -0.00346 -0.00191 -0.00536 -1.60713
D38 -1.67002 0.00002 0.00211 0.00059 0.00271 -1.66731
D39 -2.68607 -0.00005 0.00315 0.00107 0.00422 -2.68185
D40 -2.13753 -0.00004 -0.00070 -0.00243 -0.00316 -2.14069
D41 -2.08109 0.00008 0.00055 0.00050 0.00106 -2.08003
D42 -3.09714 0.00001 0.00160 0.00097 0.00257 -3.09457
D43 -2.54860 0.00002 -0.00225 -0.00253 -0.00481 -2.55341
D44 -2.53510 0.00000 0.00001 0.00033 0.00033 -2.53477
D45 2.73203 -0.00008 0.00105 0.00081 0.00185 2.73387
D46 -3.00261 -0.00007 -0.00280 -0.00270 -0.00554 -3.00815
D47 2.47607 -0.00009 -0.00097 -0.00068 -0.00163 2.47444
D48 1.46001 -0.00016 0.00008 -0.00020 -0.00011 1.45990
D49 2.00856 -0.00015 -0.00378 -0.00371 -0.00749 2.00107
D50 -3.13897 0.00001 -0.00015 -0.00020 -0.00035 -3.13933
D51 1.71422 -0.00002 0.00271 -0.00041 0.00229 1.71651
D52 2.42517 0.00000 0.00157 0.00018 0.00174 2.42692
D53 -1.70683 0.00004 -0.00333 -0.00013 -0.00344 -1.71027
D54 -3.13682 0.00001 -0.00046 -0.00033 -0.00080 -3.13761
D55 -2.42587 0.00003 -0.00161 0.00025 -0.00134 -2.42721
D56 -2.42616 0.00001 -0.00144 -0.00006 -0.00150 -2.42765
D57 2.42704 -0.00002 0.00142 -0.00026 0.00115 2.42818
D58 3.13799 0.00000 0.00028 0.00032 0.00060 3.13859
D59 1.67135 -0.00005 -0.00252 -0.00073 -0.00325 1.66811
D60 2.68728 0.00005 -0.00347 -0.00126 -0.00472 2.68256
D61 2.12863 0.00002 0.00100 0.00292 0.00394 2.13257
D62 2.08936 -0.00010 -0.00145 -0.00110 -0.00256 2.08680
D63 3.10528 0.00000 -0.00240 -0.00163 -0.00403 3.10125
D64 2.54664 -0.00003 0.00207 0.00254 0.00464 2.55127
D65 2.54356 -0.00003 -0.00083 -0.00094 -0.00177 2.54180
D66 -2.72370 0.00008 -0.00178 -0.00147 -0.00324 -2.72694
D67 3.00084 0.00005 0.00269 0.00270 0.00543 3.00626
D68 -2.47280 0.00007 0.00072 0.00028 0.00098 -2.47182
D69 -1.45688 0.00017 -0.00023 -0.00025 -0.00050 -1.45737
D70 -2.01552 0.00015 0.00424 0.00393 0.00817 -2.00736
D71 0.94888 -0.00023 -0.00201 -0.00007 -0.00206 0.94683
D72 2.01744 0.00002 0.00148 0.00071 0.00214 2.01958
D73 -2.54833 0.00003 -0.00206 -0.00243 -0.00450 -2.55284
D74 -3.00207 -0.00006 -0.00274 -0.00263 -0.00540 -3.00747
D75 2.00542 -0.00013 -0.00356 -0.00309 -0.00666 1.99875
D76 -2.13824 -0.00004 -0.00033 -0.00230 -0.00266 -2.14090
D77 -2.08112 0.00010 0.00087 0.00049 0.00137 -2.07975
D78 -2.53487 0.00001 0.00019 0.00029 0.00048 -2.53439
D79 2.47262 -0.00005 -0.00064 -0.00018 -0.00079 2.47184
D80 -1.67103 0.00004 0.00260 0.00061 0.00322 -1.66781
D81 -3.09721 0.00001 0.00184 0.00098 0.00282 -3.09440
D82 2.73223 -0.00008 0.00116 0.00077 0.00192 2.73415
D83 1.45654 -0.00015 0.00033 0.00031 0.00066 1.45719
D84 -2.68712 -0.00006 0.00357 0.00110 0.00466 -2.68246
D85 -2.01843 0.00002 -0.00145 -0.00030 -0.00171 -2.02013
D86 0.39738 0.00018 0.00202 0.00061 0.00262 0.40001
D87 0.05643 0.00009 0.00154 0.00049 0.00203 0.05846
D88 -1.60936 0.00000 -0.00264 -0.00148 -0.00412 -1.61348
D89 1.24093 -0.00037 0.00503 0.00000 0.00502 1.24595
D90 -1.33757 -0.00036 0.00023 0.00226 0.00248 -1.33509
D91 -1.67852 -0.00045 -0.00024 0.00214 0.00189 -1.67663
D92 2.93887 -0.00054 -0.00442 0.00017 -0.00426 2.93461
D93 -0.49403 -0.00090 0.00324 0.00164 0.00488 -0.48914
D94 2.26371 0.00064 0.00315 0.00260 0.00575 2.26946
D95 1.92276 0.00055 0.00267 0.00248 0.00516 1.92792
D96 0.25697 0.00047 -0.00151 0.00051 -0.00100 0.25598
D97 3.10726 0.00010 0.00616 0.00198 0.00815 3.11540
D98 -0.38738 -0.00017 -0.00271 -0.00145 -0.00415 -0.39153
D99 1.34663 0.00044 -0.00063 -0.00229 -0.00293 1.34371
D100 -2.26153 -0.00069 -0.00287 -0.00305 -0.00591 -2.26745
D101 -0.04490 -0.00009 -0.00246 -0.00148 -0.00394 -0.04884
D102 1.68911 0.00052 -0.00038 -0.00232 -0.00271 1.68640
D103 -1.91905 -0.00061 -0.00262 -0.00309 -0.00570 -1.92476
D104 -1.23448 0.00034 -0.00542 -0.00069 -0.00611 -1.24059
D105 0.49953 0.00095 -0.00334 -0.00153 -0.00488 0.49465
D106 -3.10863 -0.00018 -0.00558 -0.00229 -0.00787 -3.11650
D107 1.61579 -0.00003 0.00223 0.00082 0.00306 1.61885
D108 -2.93338 0.00058 0.00432 -0.00001 0.00428 -2.92910
D109 -0.25836 -0.00055 0.00208 -0.00078 0.00130 -0.25707
Item Value Threshold Converged?
Maximum Force 0.000690 0.000450 NO
RMS Force 0.000149 0.000300 YES
Maximum Displacement 0.008868 0.001800 NO
RMS Displacement 0.001842 0.001200 NO
Predicted change in Energy=-2.057519D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.204800 -0.556039 -1.995183
2 1 0 1.323815 -1.615455 -2.120431
3 1 0 2.092793 0.024455 -2.163091
4 6 0 -0.039669 0.018718 -2.172566
5 6 0 -1.208309 -0.678514 -1.940602
6 1 0 -1.223727 -1.745518 -2.056123
7 1 0 -2.158327 -0.192939 -2.064143
8 6 0 -1.152647 -0.747609 0.261893
9 1 0 -1.268334 0.313184 0.377891
10 1 0 -2.042990 -1.323868 0.431738
11 6 0 0.088884 -1.324837 0.439108
12 1 0 0.142195 -2.397268 0.509758
13 6 0 1.260660 -0.630816 0.202854
14 1 0 1.279736 0.435928 0.320823
15 1 0 2.208792 -1.119460 0.329222
16 1 0 -0.095619 1.091496 -2.236744
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073412 0.000000
3 H 1.074103 1.811754 0.000000
4 C 1.382213 2.128926 2.132490 0.000000
5 C 2.416831 2.705892 3.382446 1.380456 0.000000
6 H 2.704869 2.551671 3.760791 2.127929 1.073350
7 H 3.383374 3.761919 4.257824 2.131963 1.074048
8 C 3.269349 3.544219 4.124259 2.784343 2.204281
9 H 3.536017 4.084176 4.223402 2.846253 2.522395
10 H 4.126457 4.234852 5.065157 3.549399 2.596377
11 C 2.786052 2.856703 3.550729 2.939813 2.786298
12 H 3.285419 2.987533 4.100451 3.614543 3.283631
13 C 2.200017 2.524114 2.592204 2.784846 3.269936
14 H 2.520614 3.189018 2.645789 2.851645 3.542088
15 H 2.593897 2.651414 2.744744 3.551051 4.125907
16 H 2.112774 3.058742 2.435805 1.076152 2.111566
6 7 8 9 10
6 H 0.000000
7 H 1.812193 0.000000
8 C 2.524693 2.594127 0.000000
9 H 3.188208 2.647976 1.073369 0.000000
10 H 2.653005 2.742576 1.074073 1.811886 0.000000
11 C 2.850631 3.549283 1.380578 2.128121 2.131887
12 H 2.978970 4.095904 2.111735 3.058354 2.435838
13 C 3.538038 4.125588 2.416852 2.705103 3.383313
14 H 4.083615 4.231289 2.705683 2.551663 3.761608
15 H 4.226584 5.065408 3.382614 3.761016 4.257927
16 H 3.058415 2.436047 3.277621 2.969401 4.092314
11 12 13 14 15
11 C 0.000000
12 H 1.076077 0.000000
13 C 1.382223 2.113174 0.000000
14 H 2.128946 3.058871 1.073417 0.000000
15 H 2.132666 2.436434 1.074103 1.811752 0.000000
16 H 3.610109 4.446493 3.279861 2.976999 4.096684
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.070516 -1.209412 0.251218
2 1 0 -0.910698 -1.278646 1.310406
3 1 0 -1.351648 -2.128942 -0.227454
4 6 0 -1.436754 0.000319 -0.308186
5 6 0 -1.073573 1.207415 0.254556
6 1 0 -0.907276 1.273021 1.312914
7 1 0 -1.353912 2.128877 -0.220732
8 6 0 1.071223 1.208496 -0.254074
9 1 0 0.902244 1.274116 -1.312025
10 1 0 1.353034 2.130210 0.219909
11 6 0 1.437836 0.001818 0.307634
12 1 0 1.787645 0.003568 1.325265
13 6 0 1.071468 -1.208353 -0.250756
14 1 0 0.907734 -1.277540 -1.309353
15 1 0 1.355267 -2.127711 0.226670
16 1 0 -1.780506 0.001344 -1.327958
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5557277 3.6662829 2.3314530
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.7044098904 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615057743 A.U. after 9 cycles
Convg = 0.9642D-08 -V/T = 2.0022
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 -0.000144222 -0.000098248 0.011846699
2 1 0.000088980 0.000214380 0.000516271
3 1 0.000104300 -0.000064930 -0.000246007
4 6 0.000045078 0.000508455 0.000470952
5 6 0.000674126 0.000014935 0.010765284
6 1 -0.000130784 0.000230862 0.000472199
7 1 -0.000093108 -0.000044388 -0.000246065
8 6 0.000172090 0.000026206 -0.010615251
9 1 -0.000091599 -0.000265335 -0.000444868
10 1 -0.000093657 0.000013224 0.000154808
11 6 -0.000015367 -0.000409141 -0.000393450
12 1 0.000038459 0.000034689 0.000372471
13 6 -0.000740999 0.000096845 -0.011939050
14 1 0.000098309 -0.000246972 -0.000392431
15 1 0.000103304 0.000061764 0.000222410
16 1 -0.000014910 -0.000072347 -0.000543971
-------------------------------------------------------------------
Cartesian Forces: Max 0.011939050 RMS 0.003275987
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002430337 RMS 0.000484539
Search for a local minimum.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7 8
DE= -4.51D-05 DEPred=-2.06D-05 R= 2.19D+00
SS= 1.41D+00 RLast= 5.56D-02 DXNew= 2.4000D+00 1.6686D-01
Trust test= 2.19D+00 RLast= 5.56D-02 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00910 0.01318 0.01828 0.01863 0.02509
Eigenvalues --- 0.03238 0.03363 0.03843 0.03980 0.04002
Eigenvalues --- 0.04255 0.04336 0.04685 0.04809 0.05420
Eigenvalues --- 0.05462 0.05878 0.06045 0.06352 0.06544
Eigenvalues --- 0.07211 0.07346 0.09447 0.09610 0.09899
Eigenvalues --- 0.10615 0.25818 0.26054 0.26070 0.26263
Eigenvalues --- 0.27592 0.27991 0.29196 0.29431 0.32036
Eigenvalues --- 0.32417 0.33254 0.36520 0.37226 0.38227
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4
RFO step: Lambda=-6.84790090D-06.
DidBck=F Rises=F RFO-DIIS coefs: 2.86864 -2.61246 1.68243 -0.93927 0.00066
Iteration 1 RMS(Cart)= 0.00222092 RMS(Int)= 0.00002236
Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00002052
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052
Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02846 0.00041 0.00016 -0.00077 -0.00057 2.02789
R2 2.02976 0.00061 0.00001 0.00024 0.00027 2.03004
R3 2.61200 0.00051 -0.00077 0.00011 -0.00064 2.61136
R4 5.26488 -0.00122 0.00061 0.00030 0.00091 5.26579
R5 4.15743 -0.00243 -0.00006 0.00000 -0.00004 4.15739
R6 4.76327 -0.00145 -0.00616 -0.00189 -0.00802 4.75525
R7 4.90175 -0.00134 0.00773 0.00052 0.00821 4.90997
R8 5.39839 -0.00064 -0.00964 -0.00266 -0.01232 5.38607
R9 4.76989 -0.00149 -0.00805 -0.00248 -0.01049 4.75940
R10 4.89856 -0.00133 0.00908 0.00056 0.00961 4.90816
R11 2.60868 0.00049 -0.00063 0.00011 -0.00051 2.60817
R12 5.26165 -0.00111 0.00199 0.00068 0.00267 5.26432
R13 5.37864 -0.00059 -0.00644 -0.00129 -0.00775 5.37089
R14 5.55544 -0.00044 0.00400 0.00108 0.00506 5.56050
R15 5.26260 -0.00123 0.00075 0.00051 0.00126 5.26386
R16 5.38883 -0.00061 -0.00702 -0.00189 -0.00894 5.37989
R17 2.03363 -0.00004 0.00033 -0.00057 -0.00024 2.03339
R18 2.02834 0.00036 0.00021 -0.00083 -0.00058 2.02776
R19 2.02966 0.00055 0.00009 0.00018 0.00028 2.02994
R20 4.16549 -0.00220 -0.00006 0.00000 -0.00004 4.16545
R21 4.76664 -0.00132 -0.00742 -0.00214 -0.00953 4.75711
R22 4.90644 -0.00121 0.00795 0.00025 0.00818 4.91462
R23 5.26534 -0.00115 0.00069 0.00048 0.00117 5.26652
R24 4.77098 -0.00133 -0.00832 -0.00235 -0.01066 4.76032
R25 5.38691 -0.00062 -0.00805 -0.00206 -0.01013 5.37678
R26 4.90219 -0.00119 0.00850 0.00075 0.00922 4.91141
R27 2.02837 0.00034 0.00015 -0.00079 -0.00061 2.02777
R28 2.02970 0.00057 0.00000 0.00023 0.00025 2.02996
R29 2.60891 0.00047 -0.00076 0.00011 -0.00065 2.60827
R30 2.03349 -0.00001 -0.00013 -0.00001 -0.00015 2.03335
R31 2.61202 0.00052 -0.00082 0.00023 -0.00057 2.61145
R32 2.02846 0.00039 0.00017 -0.00076 -0.00055 2.02791
R33 2.02976 0.00062 0.00004 0.00021 0.00028 2.03004
A1 2.00810 -0.00020 -0.00311 0.00106 -0.00211 2.00599
A2 2.08892 0.00006 0.00014 -0.00017 -0.00005 2.08887
A3 2.08556 0.00049 -0.00356 -0.00107 -0.00469 2.08087
A4 1.41746 0.00009 -0.00147 -0.00106 -0.00251 1.41495
A5 2.09388 -0.00026 0.00234 -0.00055 0.00175 2.09562
A6 2.23554 0.00054 0.00522 0.00026 0.00546 2.24100
A7 1.47703 0.00013 0.00678 0.00034 0.00712 1.48414
A8 1.50824 0.00020 0.00199 0.00050 0.00252 1.51075
A9 2.15773 0.00052 -0.00027 0.00019 -0.00008 2.15764
A10 0.81987 0.00041 0.00036 -0.00008 0.00026 0.82014
A11 0.81224 0.00036 -0.00019 -0.00014 -0.00034 0.81191
A12 0.72366 0.00036 -0.00104 0.00028 -0.00077 0.72288
A13 2.13012 -0.00029 -0.00167 -0.00015 -0.00183 2.12829
A14 1.70443 -0.00020 -0.00154 -0.00033 -0.00187 1.70256
A15 1.89303 -0.00015 -0.00093 -0.00029 -0.00124 1.89179
A16 2.05894 0.00009 0.00175 0.00019 0.00189 2.06083
A17 1.70535 -0.00016 -0.00150 -0.00023 -0.00173 1.70363
A18 1.89511 -0.00009 -0.00107 -0.00038 -0.00148 1.89363
A19 2.05952 0.00009 0.00135 0.00025 0.00155 2.06106
A20 0.89779 0.00032 -0.00095 -0.00012 -0.00106 0.89672
A21 1.00121 0.00036 -0.00039 -0.00017 -0.00058 1.00063
A22 1.88150 0.00021 0.00614 0.00149 0.00760 1.88910
A23 0.75262 0.00022 0.00000 -0.00011 -0.00013 0.75250
A24 1.00197 0.00035 -0.00057 -0.00010 -0.00070 1.00128
A25 0.92866 0.00031 -0.00039 -0.00009 -0.00051 0.92816
A26 1.49860 0.00009 0.00583 0.00161 0.00745 1.50605
A27 0.75227 0.00024 0.00017 -0.00011 0.00004 0.75231
A28 2.10696 0.00029 0.00660 0.00156 0.00814 2.11510
A29 1.88352 0.00021 0.00585 0.00129 0.00711 1.89063
A30 1.50109 0.00008 0.00546 0.00137 0.00685 1.50795
A31 2.08997 0.00005 0.00068 -0.00036 0.00031 2.09028
A32 2.09570 -0.00024 0.00212 -0.00060 0.00149 2.09719
A33 2.15463 0.00046 0.00022 0.00031 0.00053 2.15516
A34 2.00903 -0.00017 -0.00348 0.00115 -0.00236 2.00667
A35 2.08222 0.00046 -0.00367 -0.00100 -0.00474 2.07748
A36 1.41682 0.00010 -0.00217 -0.00113 -0.00330 1.41352
A37 1.47759 0.00014 0.00607 0.00019 0.00626 1.48385
A38 1.50386 0.00019 0.00212 0.00079 0.00292 1.50678
A39 2.23307 0.00051 0.00479 0.00033 0.00509 2.23816
A40 0.72307 0.00033 -0.00086 0.00028 -0.00060 0.72247
A41 0.81927 0.00037 0.00029 -0.00003 0.00023 0.81950
A42 0.81156 0.00033 -0.00013 -0.00019 -0.00032 0.81124
A43 0.81931 0.00038 0.00042 -0.00014 0.00026 0.81957
A44 0.81225 0.00033 -0.00037 -0.00021 -0.00058 0.81167
A45 2.23607 0.00049 0.00434 -0.00002 0.00430 2.24037
A46 0.72326 0.00033 -0.00091 0.00026 -0.00067 0.72259
A47 2.07924 0.00047 -0.00303 -0.00087 -0.00395 2.07529
A48 1.48046 0.00011 0.00555 -0.00006 0.00549 1.48594
A49 1.41396 0.00012 -0.00148 -0.00102 -0.00249 1.41147
A50 1.50590 0.00018 0.00187 0.00054 0.00242 1.50832
A51 2.15691 0.00045 -0.00043 0.00014 -0.00029 2.15662
A52 2.00843 -0.00015 -0.00302 0.00106 -0.00202 2.00641
A53 2.09008 0.00003 -0.00003 0.00002 -0.00003 2.09005
A54 2.09536 -0.00024 0.00256 -0.00075 0.00179 2.09715
A55 0.89723 0.00032 -0.00083 -0.00007 -0.00089 0.89634
A56 1.00077 0.00036 -0.00012 -0.00010 -0.00023 1.00054
A57 1.70385 -0.00014 -0.00098 -0.00017 -0.00115 1.70271
A58 1.88865 0.00018 0.00452 0.00095 0.00544 1.89409
A59 0.75164 0.00025 0.00025 -0.00005 0.00018 0.75182
A60 0.99991 0.00037 -0.00023 0.00000 -0.00025 0.99966
A61 0.92701 0.00032 0.00003 0.00001 0.00002 0.92703
A62 1.89260 -0.00007 -0.00047 -0.00016 -0.00065 1.89195
A63 1.50677 0.00004 0.00401 0.00098 0.00501 1.51178
A64 0.75202 0.00023 0.00030 -0.00015 0.00014 0.75215
A65 2.11293 0.00025 0.00531 0.00107 0.00636 2.11929
A66 1.88632 0.00018 0.00526 0.00109 0.00633 1.89265
A67 1.70341 -0.00020 -0.00142 -0.00025 -0.00167 1.70174
A68 1.50395 0.00006 0.00482 0.00117 0.00600 1.50996
A69 1.89109 -0.00014 -0.00043 -0.00021 -0.00066 1.89042
A70 2.05971 0.00009 0.00160 0.00023 0.00179 2.06151
A71 2.12998 -0.00029 -0.00152 -0.00027 -0.00180 2.12818
A72 2.05966 0.00009 0.00116 0.00027 0.00138 2.06105
A73 0.72346 0.00036 -0.00092 0.00029 -0.00065 0.72281
A74 0.81969 0.00042 0.00036 -0.00006 0.00029 0.81998
A75 2.08103 0.00053 -0.00226 -0.00067 -0.00300 2.07803
A76 1.47941 0.00011 0.00602 0.00021 0.00623 1.48563
A77 0.81262 0.00036 -0.00027 -0.00016 -0.00043 0.81219
A78 2.15924 0.00052 -0.00050 0.00006 -0.00045 2.15879
A79 1.41354 0.00012 -0.00047 -0.00067 -0.00113 1.41240
A80 1.50977 0.00019 0.00134 0.00048 0.00185 1.51162
A81 2.23779 0.00053 0.00440 0.00018 0.00455 2.24235
A82 2.08894 0.00006 0.00055 -0.00029 0.00025 2.08919
A83 2.09415 -0.00026 0.00223 -0.00066 0.00155 2.09570
A84 2.00809 -0.00020 -0.00354 0.00120 -0.00237 2.00571
D1 0.49549 0.00093 -0.00410 -0.00097 -0.00508 0.49041
D2 1.34676 0.00034 -0.00548 -0.00142 -0.00691 1.33985
D3 1.68963 0.00044 -0.00558 -0.00160 -0.00720 1.68243
D4 -2.93146 0.00050 0.00153 0.00023 0.00175 -2.92971
D5 -3.11634 -0.00009 -0.00672 0.00010 -0.00662 -3.12296
D6 -2.26507 -0.00068 -0.00810 -0.00035 -0.00846 -2.27353
D7 -1.92221 -0.00057 -0.00820 -0.00053 -0.00874 -1.93095
D8 -0.26011 -0.00052 -0.00109 0.00130 0.00021 -0.25990
D9 -1.24413 0.00040 -0.00201 0.00050 -0.00151 -1.24564
D10 -0.39286 -0.00019 -0.00339 0.00004 -0.00334 -0.39620
D11 -0.05000 -0.00009 -0.00348 -0.00013 -0.00362 -0.05362
D12 1.61210 -0.00003 0.00363 0.00170 0.00532 1.61743
D13 2.55048 -0.00009 0.00623 -0.00050 0.00573 2.55621
D14 3.00535 -0.00005 0.00670 -0.00055 0.00612 3.01147
D15 2.13263 -0.00002 0.00650 -0.00035 0.00615 2.13878
D16 -2.00589 0.00007 0.00943 0.00019 0.00964 -1.99625
D17 2.08631 -0.00011 -0.00220 -0.00058 -0.00276 2.08354
D18 2.54118 -0.00007 -0.00172 -0.00064 -0.00237 2.53881
D19 1.66846 -0.00004 -0.00192 -0.00043 -0.00234 1.66612
D20 -2.47006 0.00006 0.00101 0.00010 0.00115 -2.46891
D21 3.10114 0.00001 -0.00381 -0.00006 -0.00387 3.09727
D22 -2.72718 0.00005 -0.00334 -0.00012 -0.00348 -2.73066
D23 2.68329 0.00008 -0.00354 0.00009 -0.00345 2.67984
D24 -1.45523 0.00018 -0.00060 0.00062 0.00004 -1.45519
D25 -0.94579 0.00033 0.00068 0.00013 0.00084 -0.94495
D26 -0.48838 -0.00091 0.00338 0.00066 0.00403 -0.48435
D27 3.11399 0.00003 0.00610 -0.00010 0.00601 3.12000
D28 1.24901 -0.00041 0.00104 -0.00097 0.00007 1.24908
D29 -1.33630 -0.00029 0.00422 0.00097 0.00519 -1.33112
D30 2.26607 0.00064 0.00694 0.00021 0.00716 2.27323
D31 0.40110 0.00020 0.00188 -0.00066 0.00122 0.40231
D32 -1.67804 -0.00041 0.00413 0.00099 0.00512 -1.67292
D33 1.92434 0.00053 0.00685 0.00023 0.00709 1.93143
D34 0.05936 0.00009 0.00178 -0.00064 0.00115 0.06052
D35 2.93866 -0.00048 -0.00231 -0.00053 -0.00285 2.93581
D36 0.25785 0.00045 0.00041 -0.00129 -0.00088 0.25697
D37 -1.60713 0.00001 -0.00465 -0.00216 -0.00682 -1.61395
D38 -1.66731 0.00002 0.00174 0.00019 0.00192 -1.66539
D39 -2.68185 -0.00009 0.00311 -0.00037 0.00275 -2.67910
D40 -2.14069 0.00000 -0.00532 0.00086 -0.00444 -2.14513
D41 -2.08003 0.00012 0.00104 0.00011 0.00114 -2.07889
D42 -3.09457 0.00001 0.00242 -0.00045 0.00197 -3.09260
D43 -2.55341 0.00009 -0.00601 0.00078 -0.00522 -2.55863
D44 -2.53477 0.00007 0.00052 0.00013 0.00066 -2.53411
D45 2.73387 -0.00004 0.00189 -0.00043 0.00149 2.73536
D46 -3.00815 0.00005 -0.00654 0.00080 -0.00570 -3.01385
D47 2.47444 -0.00006 -0.00166 -0.00041 -0.00211 2.47233
D48 1.45990 -0.00017 -0.00029 -0.00097 -0.00128 1.45862
D49 2.00107 -0.00009 -0.00872 0.00026 -0.00847 1.99259
D50 -3.13933 0.00002 -0.00045 -0.00014 -0.00059 -3.13992
D51 1.71651 -0.00009 0.00001 -0.00034 -0.00033 1.71618
D52 2.42692 -0.00004 0.00088 -0.00009 0.00078 2.42770
D53 -1.71027 0.00012 -0.00129 -0.00010 -0.00139 -1.71166
D54 -3.13761 0.00001 -0.00083 -0.00030 -0.00113 -3.13874
D55 -2.42721 0.00006 0.00004 -0.00005 -0.00002 -2.42723
D56 -2.42765 0.00006 -0.00060 0.00018 -0.00041 -2.42806
D57 2.42818 -0.00005 -0.00014 -0.00001 -0.00015 2.42804
D58 3.13859 0.00000 0.00073 0.00023 0.00097 3.13956
D59 1.66811 -0.00004 -0.00215 -0.00024 -0.00238 1.66573
D60 2.68256 0.00008 -0.00355 0.00029 -0.00327 2.67928
D61 2.13257 -0.00002 0.00639 -0.00029 0.00609 2.13866
D62 2.08680 -0.00012 -0.00258 -0.00053 -0.00309 2.08372
D63 3.10125 0.00001 -0.00398 0.00000 -0.00398 3.09728
D64 2.55127 -0.00009 0.00596 -0.00058 0.00538 2.55665
D65 2.54180 -0.00008 -0.00205 -0.00064 -0.00270 2.53910
D66 -2.72694 0.00005 -0.00346 -0.00011 -0.00359 -2.73053
D67 3.00626 -0.00006 0.00648 -0.00069 0.00577 3.01204
D68 -2.47182 0.00006 0.00073 0.00040 0.00117 -2.47066
D69 -1.45737 0.00018 -0.00068 0.00093 0.00028 -1.45710
D70 -2.00736 0.00008 0.00926 0.00035 0.00963 -1.99772
D71 0.94683 -0.00034 -0.00055 -0.00032 -0.00089 0.94594
D72 2.01958 0.00008 0.00174 0.00017 0.00195 2.02153
D73 -2.55284 0.00010 -0.00573 0.00059 -0.00514 -2.55798
D74 -3.00747 0.00004 -0.00636 0.00063 -0.00571 -3.01318
D75 1.99875 -0.00007 -0.00741 0.00020 -0.00723 1.99153
D76 -2.14090 0.00000 -0.00492 0.00078 -0.00413 -2.14503
D77 -2.07975 0.00012 0.00118 0.00004 0.00120 -2.07856
D78 -2.53439 0.00007 0.00054 0.00008 0.00063 -2.53376
D79 2.47184 -0.00004 -0.00050 -0.00035 -0.00089 2.47095
D80 -1.66781 0.00003 0.00198 0.00023 0.00221 -1.66561
D81 -3.09440 0.00000 0.00252 -0.00048 0.00203 -3.09236
D82 2.73415 -0.00005 0.00189 -0.00044 0.00147 2.73562
D83 1.45719 -0.00016 0.00084 -0.00087 -0.00005 1.45714
D84 -2.68246 -0.00009 0.00333 -0.00029 0.00304 -2.67941
D85 -2.02013 -0.00007 -0.00085 -0.00049 -0.00138 -2.02151
D86 0.40001 0.00021 0.00183 -0.00039 0.00143 0.40144
D87 0.05846 0.00009 0.00158 -0.00034 0.00125 0.05971
D88 -1.61348 0.00005 -0.00356 -0.00152 -0.00508 -1.61856
D89 1.24595 -0.00040 0.00136 -0.00052 0.00084 1.24679
D90 -1.33509 -0.00029 0.00418 0.00092 0.00510 -1.32998
D91 -1.67663 -0.00041 0.00393 0.00097 0.00492 -1.67171
D92 2.93461 -0.00045 -0.00121 -0.00021 -0.00141 2.93320
D93 -0.48914 -0.00090 0.00372 0.00079 0.00451 -0.48463
D94 2.26946 0.00062 0.00642 -0.00015 0.00627 2.27573
D95 1.92792 0.00050 0.00618 -0.00010 0.00609 1.93401
D96 0.25598 0.00046 0.00103 -0.00128 -0.00024 0.25574
D97 3.11540 0.00001 0.00596 -0.00028 0.00568 3.12108
D98 -0.39153 -0.00020 -0.00372 -0.00014 -0.00385 -0.39538
D99 1.34371 0.00037 -0.00430 -0.00124 -0.00554 1.33817
D100 -2.26745 -0.00067 -0.00722 -0.00031 -0.00753 -2.27498
D101 -0.04884 -0.00009 -0.00386 -0.00026 -0.00413 -0.05297
D102 1.68640 0.00047 -0.00444 -0.00137 -0.00581 1.68059
D103 -1.92476 -0.00056 -0.00736 -0.00044 -0.00781 -1.93257
D104 -1.24059 0.00038 -0.00290 0.00013 -0.00277 -1.24335
D105 0.49465 0.00094 -0.00348 -0.00097 -0.00445 0.49020
D106 -3.11650 -0.00009 -0.00640 -0.00004 -0.00645 -3.12295
D107 1.61885 -0.00007 0.00209 0.00112 0.00321 1.62206
D108 -2.92910 0.00049 0.00151 0.00001 0.00153 -2.92757
D109 -0.25707 -0.00054 -0.00141 0.00095 -0.00047 -0.25754
Item Value Threshold Converged?
Maximum Force 0.000221 0.000450 YES
RMS Force 0.000067 0.000300 YES
Maximum Displacement 0.011008 0.001800 NO
RMS Displacement 0.002220 0.001200 NO
Predicted change in Energy=-1.557975D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.203847 -0.553751 -1.994993
2 1 0 1.320524 -1.613599 -2.116141
3 1 0 2.093787 0.022543 -2.167914
4 6 0 -0.039564 0.022505 -2.172271
5 6 0 -1.207542 -0.675291 -1.940277
6 1 0 -1.221835 -1.742342 -2.052620
7 1 0 -2.158833 -0.193010 -2.068155
8 6 0 -1.151743 -0.750724 0.261987
9 1 0 -1.266064 0.310168 0.375431
10 1 0 -2.043572 -1.323850 0.435450
11 6 0 0.089187 -1.328640 0.438493
12 1 0 0.143275 -2.400670 0.513336
13 6 0 1.259742 -0.632949 0.202866
14 1 0 1.276714 0.433809 0.318345
15 1 0 2.209562 -1.117516 0.333435
16 1 0 -0.095432 1.094776 -2.242569
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073111 0.000000
3 H 1.074248 1.810408 0.000000
4 C 1.381872 2.128339 2.133356 0.000000
5 C 2.415071 2.702308 3.381947 1.380186 0.000000
6 H 2.701852 2.546409 3.757853 2.127619 1.073043
7 H 3.382766 3.758498 4.259248 2.132742 1.074198
8 C 3.268266 3.537252 4.127448 2.785756 2.204262
9 H 3.530684 4.074218 4.223735 2.842154 2.517352
10 H 4.128660 4.232223 5.070308 3.553720 2.600703
11 C 2.786535 2.850184 3.554923 2.942492 2.786920
12 H 3.290538 2.986562 4.106771 3.621836 3.289660
13 C 2.199996 2.518564 2.597287 2.785515 3.268386
14 H 2.516369 3.181277 2.649195 2.846915 3.535959
15 H 2.598244 2.652718 2.751343 3.554825 4.128188
16 H 2.113542 3.058792 2.438839 1.076024 2.112180
6 7 8 9 10
6 H 0.000000
7 H 1.810701 0.000000
8 C 2.519052 2.599006 0.000000
9 H 3.179651 2.649780 1.073047 0.000000
10 H 2.653465 2.749567 1.074208 1.810563 0.000000
11 C 2.845272 3.553384 1.380236 2.127528 2.132767
12 H 2.980109 4.103360 2.112480 3.058414 2.438833
13 C 3.532165 4.127680 2.415083 2.701656 3.382798
14 H 4.074291 4.229807 2.702536 2.546422 3.758641
15 H 4.225890 5.070032 3.382013 3.757661 4.259358
16 H 3.058447 2.438532 3.285493 2.973199 4.100828
11 12 13 14 15
11 C 0.000000
12 H 1.076000 0.000000
13 C 1.381921 2.113700 0.000000
14 H 2.128587 3.058918 1.073124 0.000000
15 H 2.133448 2.438932 1.074249 1.810260 0.000000
16 H 3.618718 4.457593 3.286591 2.979587 4.104026
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.070939 -1.207916 0.252212
2 1 0 -0.903988 -1.274767 1.310147
3 1 0 -1.357704 -2.129147 -0.220132
4 6 0 -1.438411 0.000889 -0.307542
5 6 0 -1.072631 1.207153 0.254637
6 1 0 -0.899990 1.271638 1.311736
7 1 0 -1.357221 2.130099 -0.215556
8 6 0 1.072076 1.207143 -0.254284
9 1 0 0.897509 1.271408 -1.311084
10 1 0 1.358460 2.130116 0.214788
11 6 0 1.439154 0.000880 0.307172
12 1 0 1.795994 0.001752 1.322278
13 6 0 1.070519 -1.207938 -0.251909
14 1 0 0.901074 -1.275011 -1.309446
15 1 0 1.358254 -2.129239 0.219711
16 1 0 -1.790997 0.001890 -1.324159
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5617284 3.6628672 2.3310174
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.7231836440 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615086785 A.U. after 9 cycles
Convg = 0.7275D-08 -V/T = 2.0022
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 0.000520521 -0.000461773 0.011858598
2 1 -0.000005454 0.000035435 0.000218369
3 1 -0.000059546 0.000115326 0.000062060
4 6 -0.000040351 0.000323094 0.000121448
5 6 0.000041193 -0.000402417 0.010741650
6 1 0.000010880 0.000053949 0.000186879
7 1 0.000062200 0.000153030 0.000040867
8 6 -0.000470787 0.000401829 -0.010633266
9 1 0.000002595 -0.000063377 -0.000166669
10 1 0.000070661 -0.000165236 -0.000112766
11 6 0.000016579 -0.000271140 -0.000059634
12 1 0.000010618 0.000021712 0.000236383
13 6 -0.000073992 0.000498482 -0.011922404
14 1 -0.000042162 -0.000068374 -0.000144916
15 1 -0.000053857 -0.000141793 -0.000063329
16 1 0.000010902 -0.000028747 -0.000363271
-------------------------------------------------------------------
Cartesian Forces: Max 0.011922404 RMS 0.003269683
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002472966 RMS 0.000489950
Search for a local minimum.
Step number 9 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7 8 9
DE= -2.90D-05 DEPred=-1.56D-05 R= 1.86D+00
SS= 1.41D+00 RLast= 6.34D-02 DXNew= 2.4000D+00 1.9017D-01
Trust test= 1.86D+00 RLast= 6.34D-02 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00801 0.01309 0.01825 0.01873 0.02399
Eigenvalues --- 0.02497 0.03344 0.03643 0.03841 0.03978
Eigenvalues --- 0.03997 0.04273 0.04658 0.04793 0.05432
Eigenvalues --- 0.05474 0.05886 0.06053 0.06346 0.06568
Eigenvalues --- 0.07196 0.07626 0.09439 0.09601 0.09892
Eigenvalues --- 0.10034 0.25848 0.26031 0.26060 0.26307
Eigenvalues --- 0.27570 0.27981 0.29179 0.29486 0.32036
Eigenvalues --- 0.32384 0.33269 0.36529 0.37225 0.41294
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5
RFO step: Lambda=-2.78571063D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.98424 -2.25877 1.66129 -0.84793 0.46118
Iteration 1 RMS(Cart)= 0.00100370 RMS(Int)= 0.00000946
Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000941
Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000192
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02789 0.00046 -0.00053 0.00025 -0.00030 2.02759
R2 2.03004 0.00060 0.00030 -0.00030 -0.00002 2.03001
R3 2.61136 0.00076 0.00042 -0.00009 0.00033 2.61169
R4 5.26579 -0.00117 0.00166 -0.00002 0.00164 5.26743
R5 4.15739 -0.00247 -0.00001 0.00000 -0.00001 4.15738
R6 4.75525 -0.00135 -0.00401 -0.00035 -0.00437 4.75088
R7 4.90997 -0.00148 0.00207 -0.00034 0.00174 4.91171
R8 5.38607 -0.00055 -0.00414 -0.00048 -0.00461 5.38146
R9 4.75940 -0.00137 -0.00506 -0.00069 -0.00576 4.75363
R10 4.90816 -0.00148 0.00237 -0.00031 0.00208 4.91025
R11 2.60817 0.00071 0.00043 -0.00012 0.00031 2.60848
R12 5.26432 -0.00107 0.00232 0.00027 0.00260 5.26691
R13 5.37089 -0.00051 -0.00213 0.00027 -0.00184 5.36905
R14 5.56050 -0.00049 0.00380 0.00011 0.00392 5.56442
R15 5.26386 -0.00116 0.00169 0.00021 0.00190 5.26576
R16 5.37989 -0.00053 -0.00301 0.00001 -0.00298 5.37691
R17 2.03339 -0.00001 -0.00041 0.00036 -0.00005 2.03334
R18 2.02776 0.00040 -0.00058 0.00029 -0.00031 2.02745
R19 2.02994 0.00054 0.00025 -0.00024 -0.00001 2.02993
R20 4.16545 -0.00224 -0.00001 0.00000 -0.00001 4.16544
R21 4.75711 -0.00120 -0.00456 -0.00049 -0.00507 4.75203
R22 4.91462 -0.00134 0.00180 -0.00049 0.00134 4.91595
R23 5.26652 -0.00108 0.00167 0.00021 0.00188 5.26839
R24 4.76032 -0.00121 -0.00491 -0.00067 -0.00559 4.75473
R25 5.37678 -0.00053 -0.00332 0.00004 -0.00327 5.37351
R26 4.91141 -0.00132 0.00246 -0.00014 0.00233 4.91374
R27 2.02777 0.00040 -0.00055 0.00026 -0.00030 2.02746
R28 2.02996 0.00055 0.00027 -0.00026 0.00000 2.02995
R29 2.60827 0.00071 0.00043 -0.00015 0.00027 2.60854
R30 2.03335 0.00000 -0.00004 -0.00003 -0.00007 2.03328
R31 2.61145 0.00075 0.00050 -0.00018 0.00030 2.61175
R32 2.02791 0.00043 -0.00054 0.00024 -0.00032 2.02759
R33 2.03004 0.00060 0.00026 -0.00026 -0.00001 2.03003
A1 2.00599 -0.00009 0.00025 0.00027 0.00055 2.00654
A2 2.08887 -0.00005 -0.00006 0.00017 0.00011 2.08898
A3 2.08087 0.00058 -0.00230 -0.00038 -0.00266 2.07821
A4 1.41495 0.00017 -0.00192 -0.00061 -0.00253 1.41242
A5 2.09562 -0.00026 0.00002 -0.00025 -0.00021 2.09541
A6 2.24100 0.00053 0.00120 -0.00013 0.00108 2.24207
A7 1.48414 0.00009 0.00161 -0.00029 0.00132 1.48547
A8 1.51075 0.00017 0.00084 0.00018 0.00099 1.51175
A9 2.15764 0.00050 0.00050 0.00011 0.00061 2.15826
A10 0.82014 0.00042 0.00003 0.00005 0.00008 0.82022
A11 0.81191 0.00041 -0.00019 -0.00011 -0.00030 0.81160
A12 0.72288 0.00040 0.00012 0.00013 0.00025 0.72313
A13 2.12829 -0.00023 -0.00049 0.00022 -0.00027 2.12801
A14 1.70256 -0.00013 -0.00091 -0.00009 -0.00100 1.70157
A15 1.89179 -0.00012 -0.00072 0.00002 -0.00069 1.89110
A16 2.06083 0.00006 0.00041 -0.00007 0.00036 2.06119
A17 1.70363 -0.00008 -0.00088 0.00000 -0.00088 1.70275
A18 1.89363 -0.00006 -0.00093 0.00001 -0.00091 1.89272
A19 2.06106 0.00006 0.00034 0.00007 0.00043 2.06149
A20 0.89672 0.00041 -0.00034 -0.00003 -0.00037 0.89635
A21 1.00063 0.00041 -0.00019 0.00009 -0.00010 1.00053
A22 1.88910 0.00016 0.00261 0.00104 0.00366 1.89276
A23 0.75250 0.00024 -0.00018 0.00002 -0.00016 0.75234
A24 1.00128 0.00040 -0.00015 0.00010 -0.00004 1.00123
A25 0.92816 0.00032 0.00004 0.00019 0.00024 0.92839
A26 1.50605 0.00003 0.00270 0.00101 0.00370 1.50975
A27 0.75231 0.00026 -0.00015 0.00001 -0.00014 0.75218
A28 2.11510 0.00025 0.00262 0.00096 0.00359 2.11869
A29 1.89063 0.00016 0.00238 0.00085 0.00324 1.89388
A30 1.50795 0.00002 0.00242 0.00081 0.00323 1.51117
A31 2.09028 -0.00008 -0.00017 0.00015 -0.00002 2.09026
A32 2.09719 -0.00024 -0.00010 -0.00029 -0.00038 2.09681
A33 2.15516 0.00044 0.00083 0.00016 0.00100 2.15615
A34 2.00667 -0.00004 0.00029 0.00027 0.00058 2.00725
A35 2.07748 0.00055 -0.00220 -0.00037 -0.00254 2.07494
A36 1.41352 0.00019 -0.00210 -0.00074 -0.00284 1.41068
A37 1.48385 0.00010 0.00132 -0.00037 0.00095 1.48480
A38 1.50678 0.00017 0.00115 0.00037 0.00150 1.50828
A39 2.23816 0.00050 0.00123 -0.00009 0.00115 2.23931
A40 0.72247 0.00037 0.00017 0.00016 0.00033 0.72281
A41 0.81950 0.00039 0.00009 0.00006 0.00015 0.81965
A42 0.81124 0.00038 -0.00018 -0.00013 -0.00031 0.81093
A43 0.81957 0.00039 -0.00001 0.00008 0.00007 0.81964
A44 0.81167 0.00037 -0.00030 -0.00015 -0.00046 0.81121
A45 2.24037 0.00048 0.00074 -0.00029 0.00046 2.24083
A46 0.72259 0.00037 0.00013 0.00013 0.00027 0.72285
A47 2.07529 0.00056 -0.00197 -0.00024 -0.00219 2.07310
A48 1.48594 0.00008 0.00094 -0.00059 0.00036 1.48630
A49 1.41147 0.00019 -0.00188 -0.00060 -0.00248 1.40899
A50 1.50832 0.00015 0.00083 0.00020 0.00102 1.50934
A51 2.15662 0.00043 0.00043 0.00010 0.00053 2.15714
A52 2.00641 -0.00004 0.00028 0.00033 0.00064 2.00705
A53 2.09005 -0.00008 0.00004 0.00012 0.00016 2.09021
A54 2.09715 -0.00024 -0.00008 -0.00027 -0.00033 2.09682
A55 0.89634 0.00042 -0.00028 0.00000 -0.00028 0.89606
A56 1.00054 0.00040 -0.00007 0.00014 0.00008 1.00061
A57 1.70271 -0.00008 -0.00064 0.00005 -0.00059 1.70212
A58 1.89409 0.00014 0.00171 0.00060 0.00233 1.89642
A59 0.75182 0.00027 -0.00007 0.00008 0.00002 0.75184
A60 0.99966 0.00042 0.00002 0.00017 0.00019 0.99986
A61 0.92703 0.00033 0.00022 0.00028 0.00051 0.92753
A62 1.89195 -0.00004 -0.00050 0.00011 -0.00038 1.89156
A63 1.51178 0.00000 0.00169 0.00053 0.00222 1.51399
A64 0.75215 0.00025 -0.00015 0.00005 -0.00010 0.75205
A65 2.11929 0.00022 0.00187 0.00064 0.00252 2.12181
A66 1.89265 0.00014 0.00205 0.00069 0.00276 1.89541
A67 1.70174 -0.00012 -0.00089 0.00002 -0.00087 1.70087
A68 1.50996 0.00001 0.00208 0.00065 0.00272 1.51267
A69 1.89042 -0.00011 -0.00063 0.00014 -0.00049 1.88994
A70 2.06151 0.00006 0.00041 -0.00010 0.00033 2.06183
A71 2.12818 -0.00023 -0.00054 0.00030 -0.00024 2.12794
A72 2.06105 0.00006 0.00029 -0.00004 0.00027 2.06132
A73 0.72281 0.00040 0.00016 0.00013 0.00029 0.72310
A74 0.81998 0.00044 0.00010 0.00009 0.00020 0.82018
A75 2.07803 0.00060 -0.00159 -0.00014 -0.00170 2.07633
A76 1.48563 0.00008 0.00133 -0.00038 0.00095 1.48659
A77 0.81219 0.00041 -0.00020 -0.00013 -0.00033 0.81186
A78 2.15879 0.00050 0.00043 0.00001 0.00045 2.15924
A79 1.41240 0.00019 -0.00129 -0.00039 -0.00168 1.41072
A80 1.51162 0.00017 0.00070 0.00015 0.00083 1.51245
A81 2.24235 0.00053 0.00100 -0.00018 0.00084 2.24318
A82 2.08919 -0.00007 -0.00014 0.00006 -0.00008 2.08911
A83 2.09570 -0.00026 -0.00011 -0.00022 -0.00031 2.09539
A84 2.00571 -0.00007 0.00031 0.00032 0.00065 2.00636
D1 0.49041 0.00093 -0.00143 -0.00011 -0.00154 0.48887
D2 1.33985 0.00035 -0.00284 -0.00038 -0.00322 1.33663
D3 1.68243 0.00049 -0.00311 -0.00041 -0.00351 1.67891
D4 -2.92971 0.00048 -0.00011 0.00078 0.00067 -2.92904
D5 -3.12296 -0.00004 -0.00071 0.00040 -0.00030 -3.12327
D6 -2.27353 -0.00062 -0.00212 0.00013 -0.00198 -2.27551
D7 -1.93095 -0.00048 -0.00239 0.00011 -0.00228 -1.93323
D8 -0.25990 -0.00049 0.00061 0.00129 0.00190 -0.25800
D9 -1.24564 0.00039 0.00094 0.00052 0.00146 -1.24418
D10 -0.39620 -0.00019 -0.00047 0.00025 -0.00022 -0.39642
D11 -0.05362 -0.00005 -0.00074 0.00023 -0.00052 -0.05414
D12 1.61743 -0.00006 0.00225 0.00141 0.00367 1.62109
D13 2.55621 -0.00016 0.00090 -0.00050 0.00039 2.55660
D14 3.01147 -0.00012 0.00087 -0.00051 0.00036 3.01183
D15 2.13878 -0.00008 0.00140 -0.00020 0.00120 2.13998
D16 -1.99625 0.00000 0.00223 -0.00006 0.00216 -1.99409
D17 2.08354 -0.00013 -0.00101 -0.00004 -0.00105 2.08249
D18 2.53881 -0.00009 -0.00104 -0.00005 -0.00109 2.53772
D19 1.66612 -0.00005 -0.00051 0.00027 -0.00025 1.66587
D20 -2.46891 0.00003 0.00032 0.00041 0.00071 -2.46820
D21 3.09727 0.00002 -0.00076 0.00018 -0.00058 3.09669
D22 -2.73066 0.00006 -0.00079 0.00017 -0.00061 -2.73127
D23 2.67984 0.00010 -0.00026 0.00049 0.00023 2.68007
D24 -1.45519 0.00018 0.00057 0.00062 0.00119 -1.45401
D25 -0.94495 0.00040 0.00001 -0.00034 -0.00034 -0.94530
D26 -0.48435 -0.00091 0.00090 -0.00006 0.00084 -0.48351
D27 3.12000 -0.00002 0.00070 -0.00045 0.00025 3.12024
D28 1.24908 -0.00041 -0.00156 -0.00086 -0.00241 1.24667
D29 -1.33112 -0.00030 0.00202 0.00012 0.00214 -1.32898
D30 2.27323 0.00059 0.00182 -0.00027 0.00155 2.27478
D31 0.40231 0.00020 -0.00043 -0.00068 -0.00111 0.40121
D32 -1.67292 -0.00044 0.00209 0.00007 0.00216 -1.67075
D33 1.93143 0.00044 0.00189 -0.00031 0.00157 1.93300
D34 0.06052 0.00006 -0.00037 -0.00072 -0.00109 0.05943
D35 2.93581 -0.00046 -0.00043 -0.00093 -0.00136 2.93445
D36 0.25697 0.00043 -0.00063 -0.00132 -0.00195 0.25502
D37 -1.61395 0.00004 -0.00288 -0.00172 -0.00461 -1.61855
D38 -1.66539 0.00003 0.00028 -0.00030 -0.00002 -1.66541
D39 -2.67910 -0.00011 -0.00007 -0.00053 -0.00060 -2.67970
D40 -2.14513 0.00005 -0.00059 0.00061 0.00001 -2.14512
D41 -2.07889 0.00014 0.00031 -0.00025 0.00007 -2.07882
D42 -3.09260 0.00000 -0.00004 -0.00048 -0.00052 -3.09312
D43 -2.55863 0.00016 -0.00056 0.00066 0.00010 -2.55854
D44 -2.53411 0.00010 0.00030 -0.00025 0.00005 -2.53407
D45 2.73536 -0.00004 -0.00005 -0.00049 -0.00054 2.73482
D46 -3.01385 0.00012 -0.00057 0.00066 0.00007 -3.01378
D47 2.47233 -0.00003 -0.00075 -0.00056 -0.00130 2.47104
D48 1.45862 -0.00017 -0.00110 -0.00079 -0.00188 1.45674
D49 1.99259 -0.00001 -0.00163 0.00035 -0.00127 1.99132
D50 -3.13992 0.00002 -0.00024 -0.00012 -0.00037 -3.14029
D51 1.71618 -0.00007 -0.00084 -0.00048 -0.00132 1.71486
D52 2.42770 -0.00004 -0.00012 -0.00020 -0.00032 2.42738
D53 -1.71166 0.00011 0.00014 0.00018 0.00032 -1.71133
D54 -3.13874 0.00001 -0.00046 -0.00017 -0.00063 -3.13937
D55 -2.42723 0.00005 0.00026 0.00011 0.00037 -2.42686
D56 -2.42806 0.00006 0.00028 0.00029 0.00057 -2.42749
D57 2.42804 -0.00004 -0.00031 -0.00007 -0.00038 2.42765
D58 3.13956 0.00000 0.00040 0.00021 0.00061 3.14017
D59 1.66573 -0.00004 -0.00036 0.00023 -0.00013 1.66559
D60 2.67928 0.00010 -0.00009 0.00044 0.00036 2.67964
D61 2.13866 -0.00008 0.00143 -0.00024 0.00119 2.13985
D62 2.08372 -0.00013 -0.00100 -0.00007 -0.00108 2.08264
D63 3.09728 0.00002 -0.00072 0.00014 -0.00058 3.09669
D64 2.55665 -0.00016 0.00079 -0.00054 0.00025 2.55690
D65 2.53910 -0.00009 -0.00109 -0.00008 -0.00117 2.53793
D66 -2.73053 0.00005 -0.00081 0.00013 -0.00068 -2.73121
D67 3.01204 -0.00013 0.00070 -0.00055 0.00015 3.01219
D68 -2.47066 0.00004 0.00052 0.00063 0.00114 -2.46952
D69 -1.45710 0.00019 0.00080 0.00084 0.00163 -1.45547
D70 -1.99772 0.00001 0.00232 0.00016 0.00247 -1.99525
D71 0.94594 -0.00042 -0.00018 0.00019 0.00003 0.94596
D72 2.02153 0.00012 0.00048 -0.00047 -0.00001 2.02152
D73 -2.55798 0.00016 -0.00072 0.00059 -0.00012 -2.55810
D74 -3.01318 0.00012 -0.00071 0.00059 -0.00013 -3.01331
D75 1.99153 0.00000 -0.00134 0.00033 -0.00100 1.99053
D76 -2.14503 0.00005 -0.00064 0.00055 -0.00008 -2.14512
D77 -2.07856 0.00014 0.00021 -0.00029 -0.00007 -2.07863
D78 -2.53376 0.00009 0.00021 -0.00029 -0.00008 -2.53384
D79 2.47095 -0.00003 -0.00042 -0.00055 -0.00095 2.47000
D80 -1.66561 0.00003 0.00029 -0.00033 -0.00004 -1.66564
D81 -3.09236 -0.00001 -0.00009 -0.00055 -0.00064 -3.09300
D82 2.73562 -0.00005 -0.00008 -0.00056 -0.00064 2.73498
D83 1.45714 -0.00017 -0.00071 -0.00081 -0.00151 1.45563
D84 -2.67941 -0.00011 0.00000 -0.00059 -0.00060 -2.68001
D85 -2.02151 -0.00013 -0.00054 0.00049 -0.00003 -2.02154
D86 0.40144 0.00020 -0.00025 -0.00066 -0.00091 0.40053
D87 0.05971 0.00006 -0.00018 -0.00071 -0.00089 0.05882
D88 -1.61856 0.00007 -0.00208 -0.00138 -0.00346 -1.62201
D89 1.24679 -0.00040 -0.00117 -0.00074 -0.00191 1.24488
D90 -1.32998 -0.00030 0.00203 0.00001 0.00204 -1.32795
D91 -1.67171 -0.00045 0.00210 -0.00004 0.00205 -1.66966
D92 2.93320 -0.00044 0.00020 -0.00071 -0.00051 2.93269
D93 -0.48463 -0.00091 0.00111 -0.00007 0.00104 -0.48360
D94 2.27573 0.00057 0.00124 -0.00052 0.00071 2.27645
D95 1.93401 0.00042 0.00131 -0.00057 0.00073 1.93474
D96 0.25574 0.00043 -0.00059 -0.00124 -0.00183 0.25390
D97 3.12108 -0.00004 0.00032 -0.00060 -0.00029 3.12080
D98 -0.39538 -0.00019 -0.00070 0.00026 -0.00045 -0.39583
D99 1.33817 0.00037 -0.00230 -0.00023 -0.00253 1.33564
D100 -2.27498 -0.00061 -0.00198 0.00023 -0.00175 -2.27673
D101 -0.05297 -0.00005 -0.00092 0.00025 -0.00068 -0.05364
D102 1.68059 0.00050 -0.00252 -0.00024 -0.00275 1.67783
D103 -1.93257 -0.00047 -0.00220 0.00022 -0.00197 -1.93454
D104 -1.24335 0.00038 0.00040 0.00046 0.00085 -1.24250
D105 0.49020 0.00094 -0.00120 -0.00003 -0.00123 0.48897
D106 -3.12295 -0.00004 -0.00088 0.00043 -0.00044 -3.12340
D107 1.62206 -0.00009 0.00133 0.00108 0.00241 1.62447
D108 -2.92757 0.00047 -0.00027 0.00060 0.00033 -2.92724
D109 -0.25754 -0.00051 0.00005 0.00106 0.00111 -0.25642
Item Value Threshold Converged?
Maximum Force 0.000134 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.007363 0.001800 NO
RMS Displacement 0.001004 0.001200 YES
Predicted change in Energy=-2.270546D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.203824 -0.552859 -1.994951
2 1 0 1.319955 -1.612899 -2.113519
3 1 0 2.093830 0.023032 -2.168801
4 6 0 -0.039542 0.023704 -2.172892
5 6 0 -1.207700 -0.673826 -1.940042
6 1 0 -1.221872 -1.740914 -2.050470
7 1 0 -2.158770 -0.191326 -2.068699
8 6 0 -1.151742 -0.752092 0.262113
9 1 0 -1.266155 0.308798 0.373957
10 1 0 -2.043301 -1.325586 0.435734
11 6 0 0.089387 -1.329815 0.438972
12 1 0 0.143791 -2.401646 0.515922
13 6 0 1.259818 -0.633771 0.202837
14 1 0 1.276052 0.433013 0.316610
15 1 0 2.209661 -1.118093 0.334098
16 1 0 -0.095184 1.095739 -2.246465
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072953 0.000000
3 H 1.074237 1.810582 0.000000
4 C 1.382045 2.128433 2.133377 0.000000
5 C 2.415181 2.702034 3.382018 1.380348 0.000000
6 H 2.701585 2.545830 3.757578 2.127620 1.072880
7 H 3.382777 3.758245 4.259176 2.132656 1.074194
8 C 3.268444 3.534671 4.128426 2.787131 2.204256
9 H 3.529161 4.070432 4.223361 2.841179 2.514669
10 H 4.129063 4.229980 5.071314 3.555357 2.601409
11 C 2.787402 2.847744 3.556469 2.944566 2.787914
12 H 3.293352 2.986544 4.109678 3.625693 3.292969
13 C 2.199989 2.515514 2.598390 2.786521 3.268360
14 H 2.514056 3.176982 2.648417 2.845337 3.533637
15 H 2.599166 2.650894 2.753196 3.556348 4.128854
16 H 2.113896 3.058923 2.438958 1.075996 2.112569
6 7 8 9 10
6 H 0.000000
7 H 1.810892 0.000000
8 C 2.516093 2.600240 0.000000
9 H 3.175079 2.648293 1.072887 0.000000
10 H 2.651123 2.751738 1.074205 1.810796 0.000000
11 C 2.843541 3.555107 1.380378 2.127622 2.132695
12 H 2.981270 4.107014 2.112783 3.058530 2.438792
13 C 3.530148 4.128241 2.415188 2.701529 3.382816
14 H 4.070461 4.228179 2.702152 2.545885 3.758320
15 H 4.224866 5.071047 3.382036 3.757512 4.259233
16 H 3.058502 2.438549 3.289948 2.976082 4.105139
11 12 13 14 15
11 C 0.000000
12 H 1.075966 0.000000
13 C 1.382081 2.113982 0.000000
14 H 2.128547 3.058927 1.072957 0.000000
15 H 2.133397 2.438931 1.074243 1.810487 0.000000
16 H 3.623390 4.463137 3.290337 2.981417 4.107635
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.071005 -1.207757 0.252792
2 1 0 -0.900107 -1.274049 1.309972
3 1 0 -1.359346 -2.128997 -0.218547
4 6 0 -1.439764 0.001046 -0.306546
5 6 0 -1.072276 1.207422 0.254676
6 1 0 -0.896326 1.271778 1.311071
7 1 0 -1.358159 2.130177 -0.215098
8 6 0 1.072389 1.207060 -0.254400
9 1 0 0.894848 1.271437 -1.310535
10 1 0 1.359818 2.129727 0.214628
11 6 0 1.440332 0.000523 0.306251
12 1 0 1.800542 0.001034 1.320130
13 6 0 1.070154 -1.208126 -0.252571
14 1 0 0.897582 -1.274447 -1.309480
15 1 0 1.358985 -2.129504 0.218213
16 1 0 -1.796818 0.001841 -1.321572
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5626089 3.6607290 2.3298669
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.7025787314 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615093111 A.U. after 8 cycles
Convg = 0.7913D-08 -V/T = 2.0022
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 0.000362274 -0.000453732 0.011927786
2 1 0.000024266 -0.000019762 0.000030246
3 1 -0.000027287 0.000079763 0.000084988
4 6 -0.000010767 0.000043004 0.000172760
5 6 0.000200804 -0.000381912 0.010737277
6 1 -0.000030556 -0.000014182 0.000027764
7 1 0.000029700 0.000101921 0.000077342
8 6 -0.000333494 0.000391423 -0.010696324
9 1 -0.000027521 -0.000003339 0.000003264
10 1 0.000038521 -0.000111008 -0.000119178
11 6 0.000008084 0.000000327 -0.000135651
12 1 0.000005059 0.000005381 0.000173845
13 6 -0.000233869 0.000467415 -0.011927962
14 1 0.000007927 0.000006468 0.000006873
15 1 -0.000023879 -0.000091099 -0.000095964
16 1 0.000010737 -0.000020668 -0.000267066
-------------------------------------------------------------------
Cartesian Forces: Max 0.011927962 RMS 0.003277272
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002471262 RMS 0.000488518
Search for a local minimum.
Step number 10 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7 8 9
10
DE= -6.33D-06 DEPred=-2.27D-06 R= 2.79D+00
SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.4000D+00 7.1667D-02
Trust test= 2.79D+00 RLast= 2.39D-02 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00820 0.01308 0.01494 0.01824 0.01951
Eigenvalues --- 0.02494 0.03064 0.03345 0.03833 0.03973
Eigenvalues --- 0.03994 0.04270 0.04652 0.04787 0.05436
Eigenvalues --- 0.05477 0.05968 0.06059 0.06327 0.06573
Eigenvalues --- 0.06788 0.07214 0.09424 0.09598 0.09781
Eigenvalues --- 0.09960 0.25861 0.26062 0.26085 0.26335
Eigenvalues --- 0.27564 0.27985 0.29173 0.29494 0.32028
Eigenvalues --- 0.32373 0.33270 0.36529 0.37225 0.40543
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6
RFO step: Lambda=-2.11761288D-06.
DidBck=F Rises=F RFO-DIIS coefs: 2.16473 -1.62539 0.73028 -0.28573 0.01610
Iteration 1 RMS(Cart)= 0.00078746 RMS(Int)= 0.00000150
Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000130
Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000168
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02759 0.00047 -0.00016 0.00005 -0.00012 2.02747
R2 2.03001 0.00061 -0.00017 0.00018 0.00000 2.03002
R3 2.61169 0.00069 0.00016 -0.00005 0.00011 2.61180
R4 5.26743 -0.00123 0.00067 0.00005 0.00072 5.26814
R5 4.15738 -0.00247 0.00000 0.00000 0.00000 4.15738
R6 4.75088 -0.00129 -0.00206 0.00029 -0.00176 4.74911
R7 4.91171 -0.00148 -0.00009 -0.00009 -0.00017 4.91154
R8 5.38146 -0.00052 -0.00219 0.00049 -0.00169 5.37976
R9 4.75363 -0.00130 -0.00288 0.00005 -0.00283 4.75081
R10 4.91025 -0.00148 -0.00003 0.00007 0.00005 4.91029
R11 2.60848 0.00065 0.00012 0.00000 0.00011 2.60859
R12 5.26691 -0.00113 0.00126 0.00036 0.00162 5.26854
R13 5.36905 -0.00049 -0.00038 0.00122 0.00084 5.36989
R14 5.56442 -0.00059 0.00160 0.00008 0.00168 5.56611
R15 5.26576 -0.00122 0.00100 0.00021 0.00121 5.26697
R16 5.37691 -0.00050 -0.00116 0.00097 -0.00019 5.37672
R17 2.03334 0.00000 0.00006 -0.00009 -0.00003 2.03331
R18 2.02745 0.00042 -0.00016 0.00004 -0.00012 2.02733
R19 2.02993 0.00055 -0.00015 0.00016 0.00001 2.02994
R20 4.16544 -0.00224 0.00000 0.00000 0.00000 4.16544
R21 4.75203 -0.00114 -0.00241 0.00016 -0.00225 4.74979
R22 4.91595 -0.00134 -0.00046 -0.00009 -0.00055 4.91540
R23 5.26839 -0.00114 0.00098 0.00021 0.00119 5.26958
R24 4.75473 -0.00115 -0.00274 -0.00008 -0.00281 4.75191
R25 5.37351 -0.00050 -0.00121 0.00085 -0.00036 5.37316
R26 4.91374 -0.00133 0.00030 0.00008 0.00039 4.91413
R27 2.02746 0.00041 -0.00016 0.00004 -0.00013 2.02733
R28 2.02995 0.00056 -0.00014 0.00014 0.00000 2.02995
R29 2.60854 0.00065 0.00009 0.00001 0.00010 2.60864
R30 2.03328 0.00001 -0.00004 0.00005 0.00001 2.03329
R31 2.61175 0.00069 0.00012 0.00000 0.00011 2.61187
R32 2.02759 0.00046 -0.00018 0.00006 -0.00013 2.02747
R33 2.03003 0.00061 -0.00015 0.00015 0.00000 2.03002
A1 2.00654 -0.00011 0.00101 -0.00028 0.00073 2.00727
A2 2.08898 -0.00005 0.00012 0.00018 0.00030 2.08929
A3 2.07821 0.00061 -0.00137 -0.00005 -0.00141 2.07680
A4 1.41242 0.00020 -0.00167 -0.00015 -0.00183 1.41060
A5 2.09541 -0.00024 -0.00063 0.00003 -0.00059 2.09482
A6 2.24207 0.00052 -0.00005 -0.00003 -0.00008 2.24200
A7 1.48547 0.00008 -0.00019 -0.00016 -0.00035 1.48511
A8 1.51175 0.00016 0.00049 0.00001 0.00050 1.51225
A9 2.15826 0.00049 0.00040 0.00016 0.00056 2.15882
A10 0.82022 0.00042 0.00002 0.00005 0.00007 0.82028
A11 0.81160 0.00041 -0.00023 0.00004 -0.00019 0.81141
A12 0.72313 0.00039 0.00037 -0.00005 0.00031 0.72344
A13 2.12801 -0.00022 0.00016 0.00031 0.00047 2.12848
A14 1.70157 -0.00012 -0.00042 -0.00002 -0.00044 1.70113
A15 1.89110 -0.00011 -0.00025 0.00002 -0.00024 1.89086
A16 2.06119 0.00005 -0.00001 -0.00009 -0.00010 2.06109
A17 1.70275 -0.00007 -0.00028 0.00004 -0.00024 1.70251
A18 1.89272 -0.00004 -0.00037 0.00002 -0.00035 1.89237
A19 2.06149 0.00005 0.00018 -0.00009 0.00009 2.06158
A20 0.89635 0.00041 -0.00012 0.00003 -0.00009 0.89627
A21 1.00053 0.00040 0.00002 0.00012 0.00014 1.00068
A22 1.89276 0.00013 0.00216 0.00070 0.00286 1.89561
A23 0.75234 0.00024 -0.00008 -0.00003 -0.00011 0.75222
A24 1.00123 0.00039 0.00008 0.00009 0.00018 1.00141
A25 0.92839 0.00031 0.00026 0.00025 0.00051 0.92890
A26 1.50975 0.00000 0.00221 0.00075 0.00296 1.51272
A27 0.75218 0.00026 -0.00009 0.00000 -0.00009 0.75208
A28 2.11869 0.00022 0.00206 0.00065 0.00271 2.12140
A29 1.89388 0.00013 0.00182 0.00058 0.00240 1.89628
A30 1.51117 -0.00001 0.00184 0.00062 0.00246 1.51363
A31 2.09026 -0.00007 -0.00005 0.00024 0.00019 2.09045
A32 2.09681 -0.00023 -0.00072 0.00003 -0.00069 2.09612
A33 2.15615 0.00043 0.00059 0.00022 0.00080 2.15696
A34 2.00725 -0.00007 0.00108 -0.00033 0.00075 2.00799
A35 2.07494 0.00057 -0.00129 -0.00012 -0.00141 2.07352
A36 1.41068 0.00021 -0.00185 -0.00034 -0.00219 1.40849
A37 1.48480 0.00009 -0.00038 -0.00024 -0.00062 1.48419
A38 1.50828 0.00015 0.00091 0.00012 0.00103 1.50931
A39 2.23931 0.00048 0.00007 -0.00004 0.00003 2.23934
A40 0.72281 0.00036 0.00041 -0.00004 0.00037 0.72318
A41 0.81965 0.00038 0.00007 0.00002 0.00009 0.81975
A42 0.81093 0.00038 -0.00026 0.00003 -0.00023 0.81070
A43 0.81964 0.00038 0.00001 0.00003 0.00005 0.81969
A44 0.81121 0.00037 -0.00033 -0.00001 -0.00034 0.81088
A45 2.24083 0.00047 -0.00042 -0.00016 -0.00059 2.24024
A46 0.72285 0.00036 0.00036 -0.00004 0.00032 0.72317
A47 2.07310 0.00058 -0.00106 0.00004 -0.00102 2.07208
A48 1.48630 0.00008 -0.00081 -0.00037 -0.00118 1.48512
A49 1.40899 0.00022 -0.00163 -0.00018 -0.00181 1.40718
A50 1.50934 0.00014 0.00054 0.00004 0.00058 1.50992
A51 2.15714 0.00042 0.00036 0.00012 0.00047 2.15761
A52 2.00705 -0.00006 0.00108 -0.00028 0.00080 2.00785
A53 2.09021 -0.00007 0.00017 0.00018 0.00035 2.09056
A54 2.09682 -0.00023 -0.00076 0.00006 -0.00070 2.09611
A55 0.89606 0.00041 -0.00006 0.00005 -0.00001 0.89605
A56 1.00061 0.00040 0.00013 0.00017 0.00029 1.00091
A57 1.70212 -0.00007 -0.00016 0.00010 -0.00006 1.70206
A58 1.89642 0.00012 0.00128 0.00035 0.00163 1.89805
A59 0.75184 0.00027 0.00004 0.00000 0.00004 0.75188
A60 0.99986 0.00041 0.00023 0.00016 0.00039 1.00025
A61 0.92753 0.00032 0.00042 0.00032 0.00075 0.92828
A62 1.89156 -0.00004 -0.00006 0.00010 0.00004 1.89160
A63 1.51399 -0.00002 0.00123 0.00037 0.00160 1.51559
A64 0.75205 0.00025 -0.00007 0.00000 -0.00007 0.75198
A65 2.12181 0.00020 0.00135 0.00037 0.00172 2.12353
A66 1.89541 0.00011 0.00150 0.00047 0.00197 1.89738
A67 1.70087 -0.00011 -0.00028 0.00004 -0.00023 1.70064
A68 1.51267 -0.00002 0.00150 0.00050 0.00200 1.51468
A69 1.88994 -0.00010 -0.00010 0.00014 0.00004 1.88998
A70 2.06183 0.00005 -0.00002 -0.00011 -0.00012 2.06171
A71 2.12794 -0.00021 0.00019 0.00030 0.00050 2.12844
A72 2.06132 0.00005 0.00005 -0.00010 -0.00005 2.06127
A73 0.72310 0.00039 0.00038 -0.00003 0.00035 0.72345
A74 0.82018 0.00043 0.00010 0.00002 0.00012 0.82030
A75 2.07633 0.00062 -0.00080 0.00011 -0.00068 2.07565
A76 1.48659 0.00008 -0.00037 -0.00024 -0.00062 1.48597
A77 0.81186 0.00041 -0.00025 0.00000 -0.00025 0.81161
A78 2.15924 0.00049 0.00024 0.00006 0.00030 2.15953
A79 1.41072 0.00021 -0.00114 -0.00004 -0.00117 1.40955
A80 1.51245 0.00016 0.00046 -0.00006 0.00040 1.51285
A81 2.24318 0.00051 -0.00013 -0.00015 -0.00028 2.24290
A82 2.08911 -0.00006 -0.00011 0.00024 0.00014 2.08925
A83 2.09539 -0.00024 -0.00067 0.00005 -0.00062 2.09477
A84 2.00636 -0.00010 0.00116 -0.00033 0.00082 2.00719
D1 0.48887 0.00095 -0.00066 0.00047 -0.00019 0.48868
D2 1.33663 0.00040 -0.00154 0.00019 -0.00135 1.33528
D3 1.67891 0.00054 -0.00172 0.00010 -0.00162 1.67729
D4 -2.92904 0.00050 0.00078 0.00098 0.00176 -2.92729
D5 -3.12327 -0.00005 0.00080 0.00025 0.00105 -3.12221
D6 -2.27551 -0.00060 -0.00008 -0.00003 -0.00011 -2.27562
D7 -1.93323 -0.00046 -0.00026 -0.00012 -0.00038 -1.93360
D8 -0.25800 -0.00050 0.00224 0.00076 0.00300 -0.25500
D9 -1.24418 0.00037 0.00129 0.00043 0.00172 -1.24246
D10 -0.39642 -0.00018 0.00041 0.00015 0.00055 -0.39587
D11 -0.05414 -0.00004 0.00022 0.00006 0.00028 -0.05385
D12 1.62109 -0.00008 0.00273 0.00094 0.00366 1.62476
D13 2.55660 -0.00015 -0.00091 -0.00016 -0.00107 2.55553
D14 3.01183 -0.00010 -0.00099 -0.00029 -0.00127 3.01056
D15 2.13998 -0.00007 -0.00033 0.00012 -0.00021 2.13977
D16 -1.99409 0.00000 0.00006 0.00018 0.00024 -1.99385
D17 2.08249 -0.00011 -0.00043 0.00020 -0.00023 2.08226
D18 2.53772 -0.00007 -0.00051 0.00007 -0.00043 2.53729
D19 1.66587 -0.00004 0.00015 0.00048 0.00063 1.66650
D20 -2.46820 0.00003 0.00054 0.00055 0.00108 -2.46712
D21 3.09669 0.00003 0.00022 0.00007 0.00029 3.09698
D22 -2.73127 0.00007 0.00014 -0.00005 0.00009 -2.73118
D23 2.68007 0.00011 0.00079 0.00036 0.00115 2.68122
D24 -1.45401 0.00017 0.00118 0.00042 0.00160 -1.45240
D25 -0.94530 0.00040 -0.00043 -0.00032 -0.00075 -0.94604
D26 -0.48351 -0.00092 0.00022 -0.00057 -0.00035 -0.48386
D27 3.12024 -0.00002 -0.00080 -0.00033 -0.00114 3.11910
D28 1.24667 -0.00039 -0.00198 -0.00070 -0.00268 1.24399
D29 -1.32898 -0.00033 0.00088 -0.00039 0.00050 -1.32848
D30 2.27478 0.00057 -0.00014 -0.00015 -0.00029 2.27449
D31 0.40121 0.00020 -0.00131 -0.00053 -0.00184 0.39937
D32 -1.67075 -0.00048 0.00087 -0.00036 0.00051 -1.67024
D33 1.93300 0.00042 -0.00015 -0.00012 -0.00027 1.93273
D34 0.05943 0.00005 -0.00132 -0.00050 -0.00182 0.05761
D35 2.93445 -0.00047 -0.00119 -0.00108 -0.00227 2.93218
D36 0.25502 0.00043 -0.00221 -0.00084 -0.00306 0.25196
D37 -1.61855 0.00006 -0.00339 -0.00121 -0.00460 -1.62316
D38 -1.66541 0.00002 -0.00033 -0.00056 -0.00089 -1.66630
D39 -2.67970 -0.00011 -0.00102 -0.00049 -0.00151 -2.68121
D40 -2.14512 0.00004 0.00118 0.00014 0.00132 -2.14380
D41 -2.07882 0.00013 -0.00022 -0.00048 -0.00070 -2.07952
D42 -3.09312 0.00000 -0.00091 -0.00040 -0.00132 -3.09444
D43 -2.55854 0.00015 0.00129 0.00022 0.00151 -2.55703
D44 -2.53407 0.00008 -0.00018 -0.00037 -0.00055 -2.53462
D45 2.73482 -0.00005 -0.00087 -0.00030 -0.00117 2.73365
D46 -3.01378 0.00010 0.00133 0.00033 0.00165 -3.01213
D47 2.47104 -0.00003 -0.00092 -0.00072 -0.00164 2.46940
D48 1.45674 -0.00016 -0.00162 -0.00064 -0.00225 1.45448
D49 1.99132 -0.00001 0.00059 -0.00002 0.00057 1.99189
D50 -3.14029 0.00002 -0.00024 -0.00010 -0.00034 -3.14063
D51 1.71486 -0.00005 -0.00100 -0.00066 -0.00166 1.71320
D52 2.42738 -0.00003 -0.00038 -0.00022 -0.00060 2.42678
D53 -1.71133 0.00009 0.00036 0.00037 0.00073 -1.71061
D54 -3.13937 0.00002 -0.00040 -0.00019 -0.00059 -3.13996
D55 -2.42686 0.00004 0.00022 0.00026 0.00047 -2.42638
D56 -2.42749 0.00005 0.00056 0.00027 0.00083 -2.42666
D57 2.42765 -0.00003 -0.00020 -0.00029 -0.00049 2.42717
D58 3.14017 0.00000 0.00041 0.00016 0.00058 3.14075
D59 1.66559 -0.00004 0.00024 0.00049 0.00072 1.66631
D60 2.67964 0.00011 0.00087 0.00042 0.00129 2.68093
D61 2.13985 -0.00007 -0.00034 0.00016 -0.00018 2.13967
D62 2.08264 -0.00011 -0.00042 0.00015 -0.00026 2.08238
D63 3.09669 0.00003 0.00022 0.00009 0.00031 3.09700
D64 2.55690 -0.00015 -0.00099 -0.00018 -0.00117 2.55573
D65 2.53793 -0.00007 -0.00054 0.00004 -0.00051 2.53742
D66 -2.73121 0.00007 0.00009 -0.00003 0.00006 -2.73115
D67 3.01219 -0.00011 -0.00112 -0.00029 -0.00141 3.01078
D68 -2.46952 0.00004 0.00099 0.00062 0.00161 -2.46791
D69 -1.45547 0.00018 0.00162 0.00056 0.00218 -1.45329
D70 -1.99525 0.00001 0.00041 0.00029 0.00071 -1.99455
D71 0.94596 -0.00041 0.00012 0.00031 0.00043 0.94639
D72 2.02152 0.00011 -0.00047 -0.00064 -0.00111 2.02042
D73 -2.55810 0.00015 0.00107 0.00023 0.00130 -2.55680
D74 -3.01331 0.00010 0.00113 0.00032 0.00145 -3.01186
D75 1.99053 0.00000 0.00055 0.00011 0.00066 1.99119
D76 -2.14512 0.00004 0.00104 0.00019 0.00123 -2.14388
D77 -2.07863 0.00013 -0.00034 -0.00046 -0.00080 -2.07943
D78 -2.53384 0.00008 -0.00028 -0.00037 -0.00065 -2.53449
D79 2.47000 -0.00003 -0.00086 -0.00058 -0.00144 2.46856
D80 -1.66564 0.00002 -0.00037 -0.00050 -0.00087 -1.66651
D81 -3.09300 -0.00001 -0.00103 -0.00038 -0.00141 -3.09441
D82 2.73498 -0.00006 -0.00097 -0.00029 -0.00126 2.73372
D83 1.45563 -0.00016 -0.00155 -0.00050 -0.00205 1.45358
D84 -2.68001 -0.00011 -0.00106 -0.00042 -0.00148 -2.68149
D85 -2.02154 -0.00010 0.00030 0.00070 0.00100 -2.02054
D86 0.40053 0.00020 -0.00114 -0.00048 -0.00161 0.39892
D87 0.05882 0.00005 -0.00114 -0.00046 -0.00160 0.05723
D88 -1.62201 0.00008 -0.00257 -0.00092 -0.00349 -1.62551
D89 1.24488 -0.00038 -0.00159 -0.00054 -0.00213 1.24275
D90 -1.32795 -0.00034 0.00075 -0.00045 0.00030 -1.32765
D91 -1.66966 -0.00049 0.00075 -0.00043 0.00032 -1.66934
D92 2.93269 -0.00046 -0.00068 -0.00090 -0.00158 2.93111
D93 -0.48360 -0.00092 0.00030 -0.00052 -0.00022 -0.48382
D94 2.27645 0.00056 -0.00072 -0.00027 -0.00100 2.27545
D95 1.93474 0.00041 -0.00072 -0.00026 -0.00098 1.93376
D96 0.25390 0.00044 -0.00215 -0.00072 -0.00288 0.25103
D97 3.12080 -0.00002 -0.00117 -0.00034 -0.00152 3.11928
D98 -0.39583 -0.00018 0.00029 0.00010 0.00039 -0.39544
D99 1.33564 0.00040 -0.00120 0.00028 -0.00092 1.33472
D100 -2.27673 -0.00060 0.00002 0.00010 0.00012 -2.27661
D101 -0.05364 -0.00004 0.00017 0.00000 0.00018 -0.05347
D102 1.67783 0.00054 -0.00132 0.00018 -0.00114 1.67669
D103 -1.93454 -0.00045 -0.00010 0.00000 -0.00010 -1.93464
D104 -1.24250 0.00036 0.00097 0.00027 0.00124 -1.24126
D105 0.48897 0.00095 -0.00052 0.00044 -0.00008 0.48889
D106 -3.12340 -0.00005 0.00069 0.00027 0.00096 -3.12243
D107 1.62447 -0.00010 0.00194 0.00065 0.00258 1.62706
D108 -2.92724 0.00048 0.00045 0.00082 0.00127 -2.92597
D109 -0.25642 -0.00051 0.00166 0.00064 0.00231 -0.25411
Item Value Threshold Converged?
Maximum Force 0.000056 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.006514 0.001800 NO
RMS Displacement 0.000787 0.001200 YES
Predicted change in Energy=-1.187858D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.203949 -0.552516 -1.994892
2 1 0 1.320370 -1.612612 -2.112091
3 1 0 2.093574 0.024002 -2.168627
4 6 0 -0.039494 0.023855 -2.173381
5 6 0 -1.208018 -0.672958 -1.939878
6 1 0 -1.222912 -1.740061 -2.049424
7 1 0 -2.158512 -0.189253 -2.068319
8 6 0 -1.151899 -0.752880 0.262214
9 1 0 -1.267187 0.307898 0.373560
10 1 0 -2.042760 -1.327689 0.435065
11 6 0 0.089554 -1.329957 0.439330
12 1 0 0.144180 -2.401645 0.518167
13 6 0 1.260066 -0.634040 0.202871
14 1 0 1.276430 0.432755 0.315902
15 1 0 2.209561 -1.119123 0.333820
16 1 0 -0.094850 1.095683 -2.249913
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072890 0.000000
3 H 1.074238 1.810951 0.000000
4 C 1.382104 2.128617 2.133073 0.000000
5 C 2.415599 2.702841 3.382098 1.380406 0.000000
6 H 2.702386 2.547244 3.758351 2.127733 1.072815
7 H 3.382823 3.759053 4.258611 2.132297 1.074200
8 C 3.268745 3.533918 4.128635 2.787990 2.204256
9 H 3.529361 4.069677 4.223509 2.841623 2.513478
10 H 4.128765 4.228454 5.071049 3.555803 2.601119
11 C 2.787782 2.846849 3.556787 2.945457 2.788542
12 H 3.295126 2.987348 4.111296 3.627839 3.295267
13 C 2.199991 2.514019 2.598415 2.787159 3.268689
14 H 2.513122 3.174996 2.647203 2.845239 3.533218
15 H 2.599077 2.648900 2.753621 3.556783 4.128997
16 H 2.113876 3.058872 2.438095 1.075981 2.112665
6 7 8 9 10
6 H 0.000000
7 H 1.811273 0.000000
8 C 2.514605 2.600447 0.000000
9 H 3.172845 2.646581 1.072818 0.000000
10 H 2.648563 2.752520 1.074204 1.811198 0.000000
11 C 2.843352 3.555743 1.380432 2.127825 2.132319
12 H 2.983146 4.109377 2.112761 3.058512 2.437826
13 C 3.530056 4.128294 2.415620 2.702478 3.382857
14 H 4.069718 4.227319 2.702850 2.547333 3.759041
15 H 4.224605 5.070995 3.382111 3.758423 4.258636
16 H 3.058457 2.437772 3.293223 2.979528 4.108064
11 12 13 14 15
11 C 0.000000
12 H 1.075972 0.000000
13 C 1.382140 2.114011 0.000000
14 H 2.128629 3.058876 1.072890 0.000000
15 H 2.133076 2.438164 1.074242 1.810906 0.000000
16 H 3.626259 4.466621 3.293005 2.983838 4.109909
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.070722 -1.208041 0.253135
2 1 0 -0.897808 -1.274572 1.309907
3 1 0 -1.359296 -2.128966 -0.218683
4 6 0 -1.440484 0.000787 -0.305634
5 6 0 -1.072393 1.207557 0.254489
6 1 0 -0.894963 1.272670 1.310524
7 1 0 -1.358794 2.129645 -0.216291
8 6 0 1.072337 1.207428 -0.254312
9 1 0 0.893644 1.272656 -1.310131
10 1 0 1.359561 2.129481 0.216045
11 6 0 1.440892 0.000588 0.305419
12 1 0 1.803526 0.000957 1.318441
13 6 0 1.070263 -1.208191 -0.252969
14 1 0 0.896325 -1.274676 -1.309576
15 1 0 1.359411 -2.129155 0.218428
16 1 0 -1.800960 0.001195 -1.319434
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5623890 3.6597467 2.3289466
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.6862513751 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615095729 A.U. after 8 cycles
Convg = 0.5589D-08 -V/T = 2.0022
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 0.000254410 -0.000430442 0.011988486
2 1 0.000053122 -0.000027947 -0.000044593
3 1 0.000009827 0.000000504 0.000041037
4 6 0.000010155 -0.000036669 0.000124494
5 6 0.000322502 -0.000353473 0.010755712
6 1 -0.000067667 -0.000029914 -0.000028344
7 1 -0.000004228 0.000012035 0.000046552
8 6 -0.000223645 0.000363614 -0.010758694
9 1 -0.000054623 0.000011696 0.000065251
10 1 -0.000004381 -0.000020618 -0.000062419
11 6 0.000000925 0.000067232 -0.000106999
12 1 0.000007973 0.000000893 0.000076004
13 6 -0.000369303 0.000422415 -0.011955566
14 1 0.000052999 0.000026466 0.000058286
15 1 0.000010786 -0.000003100 -0.000060421
16 1 0.000001149 -0.000002692 -0.000138787
-------------------------------------------------------------------
Cartesian Forces: Max 0.011988486 RMS 0.003288764
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002470358 RMS 0.000488041
Search for a local minimum.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7 8 9
10 11
DE= -2.62D-06 DEPred=-1.19D-06 R= 2.20D+00
SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4000D+00 5.4916D-02
Trust test= 2.20D+00 RLast= 1.83D-02 DXMaxT set to 1.43D+00
ITU= 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00744 0.00919 0.01334 0.01824 0.01979
Eigenvalues --- 0.02494 0.02892 0.03344 0.03830 0.03971
Eigenvalues --- 0.03993 0.04270 0.04652 0.04783 0.05438
Eigenvalues --- 0.05476 0.05836 0.06047 0.06323 0.06574
Eigenvalues --- 0.06980 0.07372 0.09421 0.09598 0.09761
Eigenvalues --- 0.09957 0.25866 0.26065 0.26101 0.26345
Eigenvalues --- 0.27565 0.27990 0.29168 0.29432 0.32022
Eigenvalues --- 0.32375 0.33268 0.36529 0.37226 0.39537
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7
RFO step: Lambda=-1.83674119D-06.
DidBck=F Rises=F RFO-DIIS coefs: 2.64317 -3.00494 1.71187 -0.49407 0.14397
Iteration 1 RMS(Cart)= 0.00057653 RMS(Int)= 0.00000117
Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000109
Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000081
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02747 0.00047 0.00004 0.00002 0.00006 2.02753
R2 2.03002 0.00060 0.00015 -0.00014 0.00001 2.03003
R3 2.61180 0.00066 -0.00023 0.00016 -0.00007 2.61173
R4 5.26814 -0.00126 -0.00013 -0.00003 -0.00016 5.26798
R5 4.15738 -0.00247 0.00001 0.00000 0.00001 4.15739
R6 4.74911 -0.00127 0.00041 0.00020 0.00061 4.74972
R7 4.91154 -0.00148 -0.00081 -0.00013 -0.00094 4.91061
R8 5.37976 -0.00051 0.00062 0.00006 0.00068 5.38045
R9 4.75081 -0.00128 -0.00012 0.00012 0.00000 4.75081
R10 4.91029 -0.00147 -0.00063 0.00000 -0.00063 4.90967
R11 2.60859 0.00063 -0.00017 0.00012 -0.00005 2.60854
R12 5.26854 -0.00116 0.00049 0.00010 0.00059 5.26913
R13 5.36989 -0.00048 0.00220 0.00041 0.00261 5.37250
R14 5.56611 -0.00063 -0.00023 0.00009 -0.00014 5.56597
R15 5.26697 -0.00125 0.00028 0.00004 0.00032 5.26729
R16 5.37672 -0.00049 0.00163 0.00020 0.00183 5.37855
R17 2.03331 0.00001 -0.00006 0.00011 0.00004 2.03335
R18 2.02733 0.00042 0.00004 0.00002 0.00006 2.02739
R19 2.02994 0.00055 0.00014 -0.00012 0.00002 2.02996
R20 4.16544 -0.00224 0.00001 0.00000 0.00001 4.16545
R21 4.74979 -0.00111 0.00016 0.00020 0.00036 4.75015
R22 4.91540 -0.00133 -0.00096 -0.00005 -0.00101 4.91439
R23 5.26958 -0.00117 0.00028 0.00005 0.00033 5.26991
R24 4.75191 -0.00112 -0.00029 0.00000 -0.00029 4.75163
R25 5.37316 -0.00049 0.00150 0.00018 0.00168 5.37483
R26 4.91413 -0.00133 -0.00044 -0.00002 -0.00046 4.91368
R27 2.02733 0.00041 0.00002 0.00003 0.00005 2.02739
R28 2.02995 0.00055 0.00011 -0.00010 0.00001 2.02996
R29 2.60864 0.00062 -0.00016 0.00009 -0.00007 2.60857
R30 2.03329 0.00001 0.00008 -0.00004 0.00004 2.03333
R31 2.61187 0.00066 -0.00017 0.00007 -0.00011 2.61176
R32 2.02747 0.00046 0.00006 0.00001 0.00007 2.02754
R33 2.03002 0.00061 0.00012 -0.00010 0.00002 2.03004
A1 2.00727 -0.00014 0.00002 -0.00015 -0.00013 2.00714
A2 2.08929 -0.00004 0.00042 0.00012 0.00054 2.08983
A3 2.07680 0.00062 -0.00021 0.00004 -0.00017 2.07663
A4 1.41060 0.00022 -0.00065 0.00006 -0.00059 1.41001
A5 2.09482 -0.00023 -0.00030 -0.00001 -0.00031 2.09451
A6 2.24200 0.00052 -0.00047 0.00007 -0.00040 2.24160
A7 1.48511 0.00009 -0.00088 0.00006 -0.00082 1.48429
A8 1.51225 0.00015 0.00001 0.00001 0.00001 1.51226
A9 2.15882 0.00049 0.00032 -0.00003 0.00029 2.15911
A10 0.82028 0.00042 0.00008 0.00004 0.00011 0.82039
A11 0.81141 0.00041 -0.00001 0.00000 -0.00001 0.81141
A12 0.72344 0.00038 0.00007 -0.00005 0.00002 0.72346
A13 2.12848 -0.00021 0.00071 -0.00007 0.00064 2.12913
A14 1.70113 -0.00012 0.00001 -0.00004 -0.00003 1.70110
A15 1.89086 -0.00010 0.00011 0.00000 0.00011 1.89097
A16 2.06109 0.00005 -0.00027 0.00009 -0.00017 2.06092
A17 1.70251 -0.00007 0.00017 -0.00001 0.00016 1.70266
A18 1.89237 -0.00004 0.00012 -0.00001 0.00011 1.89248
A19 2.06158 0.00005 -0.00016 0.00003 -0.00013 2.06146
A20 0.89627 0.00040 0.00006 0.00000 0.00006 0.89633
A21 1.00068 0.00040 0.00025 0.00002 0.00027 1.00095
A22 1.89561 0.00011 0.00148 0.00019 0.00168 1.89729
A23 0.75222 0.00024 -0.00005 0.00001 -0.00004 0.75219
A24 1.00141 0.00039 0.00022 0.00001 0.00024 1.00164
A25 0.92890 0.00031 0.00054 0.00005 0.00059 0.92949
A26 1.51272 -0.00002 0.00159 0.00021 0.00180 1.51452
A27 0.75208 0.00027 -0.00001 0.00002 0.00001 0.75210
A28 2.12140 0.00019 0.00136 0.00022 0.00157 2.12297
A29 1.89628 0.00011 0.00118 0.00016 0.00135 1.89762
A30 1.51363 -0.00003 0.00126 0.00017 0.00143 1.51506
A31 2.09045 -0.00006 0.00045 0.00014 0.00059 2.09105
A32 2.09612 -0.00021 -0.00031 -0.00004 -0.00035 2.09577
A33 2.15696 0.00042 0.00041 0.00000 0.00041 2.15737
A34 2.00799 -0.00010 -0.00005 -0.00013 -0.00017 2.00782
A35 2.07352 0.00058 -0.00032 -0.00004 -0.00036 2.07317
A36 1.40849 0.00022 -0.00099 -0.00006 -0.00105 1.40744
A37 1.48419 0.00010 -0.00100 -0.00002 -0.00103 1.48316
A38 1.50931 0.00014 0.00032 0.00006 0.00038 1.50970
A39 2.23934 0.00048 -0.00042 0.00004 -0.00038 2.23896
A40 0.72318 0.00035 0.00011 -0.00005 0.00005 0.72323
A41 0.81975 0.00038 0.00004 0.00003 0.00007 0.81982
A42 0.81070 0.00037 -0.00005 -0.00001 -0.00006 0.81064
A43 0.81969 0.00038 0.00005 0.00005 0.00010 0.81979
A44 0.81088 0.00037 -0.00010 -0.00002 -0.00012 0.81076
A45 2.24024 0.00048 -0.00075 0.00001 -0.00074 2.23950
A46 0.72317 0.00035 0.00008 -0.00005 0.00003 0.72320
A47 2.07208 0.00059 0.00000 0.00009 0.00009 2.07216
A48 1.48512 0.00009 -0.00134 -0.00007 -0.00141 1.48371
A49 1.40718 0.00023 -0.00068 0.00005 -0.00063 1.40655
A50 1.50992 0.00014 0.00008 0.00004 0.00012 1.51004
A51 2.15761 0.00042 0.00025 -0.00003 0.00022 2.15783
A52 2.00785 -0.00009 0.00003 -0.00013 -0.00010 2.00776
A53 2.09056 -0.00006 0.00044 0.00011 0.00055 2.09111
A54 2.09611 -0.00021 -0.00031 -0.00003 -0.00034 2.09577
A55 0.89605 0.00040 0.00010 0.00003 0.00013 0.89619
A56 1.00091 0.00040 0.00034 0.00006 0.00040 1.00131
A57 1.70206 -0.00007 0.00025 0.00003 0.00028 1.70234
A58 1.89805 0.00010 0.00073 0.00000 0.00073 1.89878
A59 0.75188 0.00027 0.00004 0.00005 0.00009 0.75197
A60 1.00025 0.00041 0.00036 0.00006 0.00042 1.00066
A61 0.92828 0.00032 0.00069 0.00010 0.00079 0.92907
A62 1.89160 -0.00003 0.00029 0.00005 0.00034 1.89194
A63 1.51559 -0.00004 0.00074 0.00000 0.00075 1.51634
A64 0.75198 0.00025 0.00000 0.00004 0.00004 0.75202
A65 2.12353 0.00018 0.00074 0.00008 0.00082 2.12435
A66 1.89738 0.00010 0.00093 0.00010 0.00103 1.89841
A67 1.70064 -0.00011 0.00017 0.00000 0.00017 1.70081
A68 1.51468 -0.00003 0.00099 0.00011 0.00109 1.51577
A69 1.88998 -0.00010 0.00037 0.00006 0.00043 1.89041
A70 2.06171 0.00005 -0.00029 0.00008 -0.00021 2.06150
A71 2.12844 -0.00021 0.00071 -0.00005 0.00067 2.12910
A72 2.06127 0.00005 -0.00021 0.00000 -0.00021 2.06106
A73 0.72345 0.00038 0.00010 -0.00007 0.00004 0.72349
A74 0.82030 0.00043 0.00005 0.00005 0.00010 0.82040
A75 2.07565 0.00063 0.00014 0.00009 0.00023 2.07588
A76 1.48597 0.00008 -0.00101 -0.00004 -0.00104 1.48493
A77 0.81161 0.00041 -0.00008 0.00000 -0.00008 0.81154
A78 2.15953 0.00048 0.00009 -0.00007 0.00002 2.15956
A79 1.40955 0.00022 -0.00036 0.00012 -0.00024 1.40931
A80 1.51285 0.00015 -0.00008 -0.00006 -0.00014 1.51271
A81 2.24290 0.00051 -0.00064 -0.00001 -0.00065 2.24225
A82 2.08925 -0.00004 0.00045 0.00012 0.00056 2.08982
A83 2.09477 -0.00023 -0.00027 -0.00001 -0.00028 2.09449
A84 2.00719 -0.00014 -0.00002 -0.00012 -0.00014 2.00705
D1 0.48868 0.00096 0.00072 0.00004 0.00076 0.48944
D2 1.33528 0.00042 0.00024 0.00000 0.00024 1.33552
D3 1.67729 0.00056 0.00006 -0.00004 0.00002 1.67731
D4 -2.92729 0.00049 0.00193 0.00024 0.00217 -2.92511
D5 -3.12221 -0.00006 0.00106 -0.00009 0.00097 -3.12124
D6 -2.27562 -0.00061 0.00059 -0.00013 0.00046 -2.27516
D7 -1.93360 -0.00047 0.00040 -0.00017 0.00023 -1.93337
D8 -0.25500 -0.00053 0.00227 0.00011 0.00239 -0.25261
D9 -1.24246 0.00035 0.00107 -0.00011 0.00096 -1.24151
D10 -0.39587 -0.00019 0.00059 -0.00015 0.00044 -0.39543
D11 -0.05385 -0.00005 0.00041 -0.00020 0.00021 -0.05364
D12 1.62476 -0.00011 0.00228 0.00009 0.00237 1.62713
D13 2.55553 -0.00013 -0.00101 0.00005 -0.00096 2.55457
D14 3.01056 -0.00009 -0.00126 0.00002 -0.00124 3.00932
D15 2.13977 -0.00006 -0.00042 0.00009 -0.00033 2.13944
D16 -1.99385 0.00001 -0.00034 0.00019 -0.00015 -1.99400
D17 2.08226 -0.00011 0.00039 -0.00004 0.00035 2.08261
D18 2.53729 -0.00006 0.00014 -0.00008 0.00007 2.53736
D19 1.66650 -0.00003 0.00098 -0.00001 0.00098 1.66748
D20 -2.46712 0.00003 0.00106 0.00009 0.00116 -2.46596
D21 3.09698 0.00002 0.00046 -0.00013 0.00032 3.09730
D22 -2.73118 0.00007 0.00021 -0.00017 0.00004 -2.73114
D23 2.68122 0.00010 0.00105 -0.00010 0.00095 2.68217
D24 -1.45240 0.00016 0.00113 0.00000 0.00113 -1.45127
D25 -0.94604 0.00039 -0.00077 0.00003 -0.00074 -0.94678
D26 -0.48386 -0.00093 -0.00097 -0.00006 -0.00103 -0.48489
D27 3.11910 -0.00001 -0.00118 0.00002 -0.00116 3.11794
D28 1.24399 -0.00037 -0.00171 -0.00004 -0.00175 1.24224
D29 -1.32848 -0.00035 -0.00069 -0.00008 -0.00077 -1.32925
D30 2.27449 0.00057 -0.00090 0.00000 -0.00090 2.27359
D31 0.39937 0.00021 -0.00143 -0.00005 -0.00148 0.39789
D32 -1.67024 -0.00050 -0.00065 -0.00006 -0.00071 -1.67095
D33 1.93273 0.00042 -0.00086 0.00002 -0.00084 1.93189
D34 0.05761 0.00006 -0.00139 -0.00004 -0.00143 0.05618
D35 2.93218 -0.00046 -0.00217 -0.00027 -0.00244 2.92974
D36 0.25196 0.00046 -0.00238 -0.00019 -0.00257 0.24939
D37 -1.62316 0.00009 -0.00291 -0.00025 -0.00316 -1.62631
D38 -1.66630 0.00002 -0.00116 -0.00003 -0.00119 -1.66748
D39 -2.68121 -0.00010 -0.00130 0.00006 -0.00124 -2.68245
D40 -2.14380 0.00003 0.00105 0.00010 0.00115 -2.14265
D41 -2.07952 0.00012 -0.00100 -0.00012 -0.00112 -2.08064
D42 -3.09444 0.00000 -0.00114 -0.00002 -0.00117 -3.09561
D43 -2.55703 0.00013 0.00121 0.00002 0.00122 -2.55581
D44 -2.53462 0.00007 -0.00079 -0.00009 -0.00089 -2.53551
D45 2.73365 -0.00005 -0.00093 0.00000 -0.00094 2.73271
D46 -3.01213 0.00008 0.00142 0.00004 0.00145 -3.01067
D47 2.46940 -0.00003 -0.00143 -0.00018 -0.00161 2.46779
D48 1.45448 -0.00015 -0.00157 -0.00009 -0.00166 1.45282
D49 1.99189 -0.00002 0.00078 -0.00005 0.00073 1.99262
D50 -3.14063 0.00002 -0.00022 -0.00005 -0.00028 -3.14090
D51 1.71320 -0.00005 -0.00138 -0.00015 -0.00153 1.71167
D52 2.42678 -0.00003 -0.00052 0.00003 -0.00050 2.42628
D53 -1.71061 0.00009 0.00077 0.00000 0.00076 -1.70984
D54 -3.13996 0.00002 -0.00039 -0.00010 -0.00049 -3.14045
D55 -2.42638 0.00004 0.00046 0.00008 0.00054 -2.42584
D56 -2.42666 0.00004 0.00066 0.00001 0.00068 -2.42599
D57 2.42717 -0.00003 -0.00050 -0.00008 -0.00058 2.42659
D58 3.14075 -0.00001 0.00036 0.00009 0.00045 3.14120
D59 1.66631 -0.00003 0.00101 0.00000 0.00101 1.66732
D60 2.68093 0.00010 0.00117 -0.00012 0.00105 2.68198
D61 2.13967 -0.00005 -0.00036 0.00007 -0.00029 2.13938
D62 2.08238 -0.00011 0.00032 -0.00004 0.00028 2.08266
D63 3.09700 0.00002 0.00048 -0.00017 0.00032 3.09732
D64 2.55573 -0.00013 -0.00105 0.00003 -0.00102 2.55471
D65 2.53742 -0.00006 0.00007 -0.00007 0.00001 2.53743
D66 -2.73115 0.00006 0.00024 -0.00019 0.00005 -2.73110
D67 3.01078 -0.00009 -0.00129 0.00000 -0.00129 3.00948
D68 -2.46791 0.00003 0.00137 0.00009 0.00146 -2.46645
D69 -1.45329 0.00016 0.00153 -0.00004 0.00150 -1.45179
D70 -1.99455 0.00001 0.00000 0.00016 0.00015 -1.99440
D71 0.94639 -0.00039 0.00065 -0.00005 0.00061 0.94700
D72 2.02042 0.00009 -0.00144 -0.00013 -0.00157 2.01885
D73 -2.55680 0.00013 0.00115 0.00000 0.00115 -2.55565
D74 -3.01186 0.00008 0.00133 0.00002 0.00136 -3.01050
D75 1.99119 -0.00001 0.00088 0.00007 0.00095 1.99214
D76 -2.14388 0.00003 0.00108 0.00011 0.00118 -2.14270
D77 -2.07943 0.00012 -0.00099 -0.00013 -0.00112 -2.08056
D78 -2.53449 0.00007 -0.00081 -0.00011 -0.00092 -2.53540
D79 2.46856 -0.00002 -0.00126 -0.00006 -0.00133 2.46724
D80 -1.66651 0.00002 -0.00106 -0.00003 -0.00109 -1.66760
D81 -3.09441 0.00000 -0.00115 -0.00004 -0.00119 -3.09561
D82 2.73372 -0.00005 -0.00096 -0.00002 -0.00098 2.73273
D83 1.45358 -0.00014 -0.00142 0.00003 -0.00139 1.45218
D84 -2.68149 -0.00010 -0.00122 0.00006 -0.00116 -2.68265
D85 -2.02054 -0.00009 0.00145 0.00015 0.00160 -2.01894
D86 0.39892 0.00021 -0.00129 -0.00004 -0.00133 0.39759
D87 0.05723 0.00006 -0.00127 -0.00003 -0.00130 0.05593
D88 -1.62551 0.00011 -0.00221 -0.00009 -0.00230 -1.62781
D89 1.24275 -0.00036 -0.00134 0.00002 -0.00131 1.24143
D90 -1.32765 -0.00036 -0.00085 -0.00018 -0.00103 -1.32867
D91 -1.66934 -0.00051 -0.00083 -0.00017 -0.00100 -1.67034
D92 2.93111 -0.00046 -0.00178 -0.00023 -0.00200 2.92911
D93 -0.48382 -0.00093 -0.00090 -0.00012 -0.00101 -0.48483
D94 2.27545 0.00057 -0.00124 -0.00003 -0.00128 2.27418
D95 1.93376 0.00042 -0.00122 -0.00003 -0.00125 1.93251
D96 0.25103 0.00047 -0.00217 -0.00008 -0.00225 0.24877
D97 3.11928 -0.00001 -0.00129 0.00003 -0.00126 3.11802
D98 -0.39544 -0.00019 0.00051 -0.00019 0.00032 -0.39512
D99 1.33472 0.00042 0.00041 0.00003 0.00044 1.33516
D100 -2.27661 -0.00060 0.00078 -0.00003 0.00075 -2.27586
D101 -0.05347 -0.00005 0.00033 -0.00023 0.00010 -0.05337
D102 1.67669 0.00056 0.00024 -0.00001 0.00022 1.67691
D103 -1.93464 -0.00046 0.00061 -0.00008 0.00053 -1.93410
D104 -1.24126 0.00035 0.00078 -0.00019 0.00059 -1.24067
D105 0.48889 0.00095 0.00068 0.00003 0.00071 0.48961
D106 -3.12243 -0.00006 0.00106 -0.00004 0.00102 -3.12141
D107 1.62706 -0.00012 0.00165 -0.00007 0.00158 1.62864
D108 -2.92597 0.00048 0.00155 0.00015 0.00170 -2.92427
D109 -0.25411 -0.00053 0.00193 0.00009 0.00201 -0.25210
Item Value Threshold Converged?
Maximum Force 0.000028 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.004105 0.001800 NO
RMS Displacement 0.000577 0.001200 YES
Predicted change in Energy=-1.898802D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.204097 -0.552571 -1.994819
2 1 0 1.321370 -1.612614 -2.111935
3 1 0 2.093446 0.024494 -2.168181
4 6 0 -0.039403 0.023502 -2.173581
5 6 0 -1.208266 -0.672600 -1.939808
6 1 0 -1.224510 -1.739705 -2.049460
7 1 0 -2.158327 -0.187892 -2.067746
8 6 0 -1.152071 -0.753209 0.262261
9 1 0 -1.268647 0.307398 0.374171
10 1 0 -2.042428 -1.329060 0.434275
11 6 0 0.089652 -1.329603 0.439413
12 1 0 0.144494 -2.401214 0.519402
13 6 0 1.260238 -0.633923 0.202956
14 1 0 1.277482 0.432870 0.316223
15 1 0 2.209502 -1.119636 0.333318
16 1 0 -0.094578 1.095220 -2.252085
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072922 0.000000
3 H 1.074244 1.810908 0.000000
4 C 1.382067 2.128939 2.132857 0.000000
5 C 2.415973 2.704129 3.382218 1.380379 0.000000
6 H 2.703776 2.549816 3.759697 2.128094 1.072847
7 H 3.382929 3.760330 4.258259 2.132071 1.074210
8 C 3.268974 3.534585 4.128589 2.788303 2.204260
9 H 3.530739 4.071284 4.224601 2.843005 2.513670
10 H 4.128360 4.228324 5.070537 3.555622 2.600584
11 C 2.787696 2.847209 3.556447 2.945384 2.788715
12 H 3.295686 2.988454 4.111639 3.628392 3.296328
13 C 2.199996 2.514019 2.598083 2.787329 3.269012
14 H 2.513442 3.175198 2.646664 2.846207 3.534215
15 H 2.598581 2.647842 2.753180 3.556527 4.128932
16 H 2.113755 3.058908 2.437405 1.076004 2.112582
6 7 8 9 10
6 H 0.000000
7 H 1.811208 0.000000
8 C 2.514453 2.600205 0.000000
9 H 3.172785 2.645714 1.072847 0.000000
10 H 2.646991 2.752419 1.074211 1.811173 0.000000
11 C 2.844238 3.555666 1.380394 2.128146 2.132086
12 H 2.985100 4.110367 2.112611 3.058536 2.437086
13 C 3.531303 4.128149 2.415984 2.703823 3.382946
14 H 4.071425 4.227699 2.704149 2.549877 3.760337
15 H 4.225465 5.070620 3.382232 3.759736 4.258281
16 H 3.058529 2.437092 3.294983 2.982670 4.109475
11 12 13 14 15
11 C 0.000000
12 H 1.075991 0.000000
13 C 1.382083 2.113845 0.000000
14 H 2.128950 3.058917 1.072928 0.000000
15 H 2.132864 2.437484 1.074251 1.810864 0.000000
16 H 3.627378 4.468036 3.294342 2.986212 4.110801
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.070422 -1.208363 0.253240
2 1 0 -0.897359 -1.275705 1.309968
3 1 0 -1.358646 -2.129086 -0.219197
4 6 0 -1.440606 0.000461 -0.305168
5 6 0 -1.072648 1.207610 0.254159
6 1 0 -0.895341 1.274110 1.310161
7 1 0 -1.358997 2.129173 -0.217701
8 6 0 1.072225 1.207814 -0.254053
9 1 0 0.894022 1.274309 -1.309905
10 1 0 1.358793 2.129451 0.217533
11 6 0 1.440879 0.000743 0.305020
12 1 0 1.804648 0.000993 1.317655
13 6 0 1.070510 -1.208169 -0.253112
14 1 0 0.896804 -1.275567 -1.309738
15 1 0 1.359432 -2.128830 0.219034
16 1 0 -1.802984 0.000573 -1.318316
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5616181 3.6596680 2.3284390
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 227.6760470454 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.615096472 A.U. after 8 cycles
Convg = 0.3606D-08 -V/T = 2.0022
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 0.000292742 -0.000450265 0.012003770
2 1 0.000009294 -0.000007958 -0.000009882
3 1 0.000013816 -0.000013096 -0.000003771
4 6 0.000004128 0.000015709 0.000006204
5 6 0.000290389 -0.000389658 0.010775202
6 1 -0.000016537 -0.000004919 0.000002336
7 1 -0.000007330 -0.000003159 0.000004076
8 6 -0.000263427 0.000397541 -0.010781056
9 1 -0.000010748 -0.000003852 0.000024413
10 1 -0.000007921 -0.000001649 -0.000009792
11 6 -0.000006193 0.000001636 0.000002619
12 1 0.000006672 0.000001163 -0.000015926
13 6 -0.000322931 0.000455648 -0.011980402
14 1 0.000006444 0.000001068 0.000018708
15 1 0.000010898 0.000010205 -0.000014014
16 1 0.000000705 -0.000008415 -0.000022483
-------------------------------------------------------------------
Cartesian Forces: Max 0.012003770 RMS 0.003294644
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002470384 RMS 0.000488006
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6 7 8 9
10 11 12
DE= -7.43D-07 DEPred=-1.90D-08 R= 3.91D+01
Trust test= 3.91D+01 RLast= 1.42D-02 DXMaxT set to 1.43D+00
ITU= 0 1 1 1 1 1 1 1 1 0 1 0
Eigenvalues --- 0.00674 0.00797 0.01359 0.01823 0.02039
Eigenvalues --- 0.02274 0.02496 0.03345 0.03833 0.03970
Eigenvalues --- 0.03993 0.04271 0.04655 0.04781 0.05347
Eigenvalues --- 0.05440 0.05482 0.06048 0.06324 0.06571
Eigenvalues --- 0.06778 0.07162 0.09411 0.09490 0.09699
Eigenvalues --- 0.09934 0.25754 0.25886 0.26080 0.26333
Eigenvalues --- 0.27569 0.27991 0.29166 0.29436 0.32022
Eigenvalues --- 0.32381 0.33257 0.36521 0.37228 0.38939
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8
RFO step: Lambda=-1.70969951D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.25632 -0.44010 0.26101 -0.08595 0.00873
Iteration 1 RMS(Cart)= 0.00008148 RMS(Int)= 0.00000022
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022
Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000071
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.02753 0.00045 0.00002 0.00000 0.00002 2.02755
R2 2.03003 0.00061 0.00000 0.00002 0.00002 2.03005
R3 2.61173 0.00067 -0.00001 0.00001 0.00000 2.61173
R4 5.26798 -0.00125 -0.00005 -0.00005 -0.00010 5.26788
R5 4.15739 -0.00247 0.00000 0.00000 0.00000 4.15739
R6 4.74972 -0.00128 0.00021 0.00008 0.00029 4.75001
R7 4.91061 -0.00147 -0.00015 -0.00005 -0.00020 4.91041
R8 5.38045 -0.00052 0.00024 -0.00012 0.00012 5.38056
R9 4.75081 -0.00128 0.00017 0.00002 0.00019 4.75100
R10 4.90967 -0.00146 -0.00009 0.00004 -0.00005 4.90962
R11 2.60854 0.00063 -0.00001 0.00001 0.00000 2.60854
R12 5.26913 -0.00116 0.00003 0.00007 0.00010 5.26923
R13 5.37250 -0.00049 0.00044 0.00019 0.00063 5.37313
R14 5.56597 -0.00062 -0.00009 0.00002 -0.00007 5.56590
R15 5.26729 -0.00125 0.00000 0.00000 0.00000 5.26729
R16 5.37855 -0.00051 0.00035 0.00000 0.00035 5.37891
R17 2.03335 -0.00001 0.00001 -0.00003 -0.00002 2.03334
R18 2.02739 0.00040 0.00002 -0.00001 0.00001 2.02740
R19 2.02996 0.00055 0.00000 0.00002 0.00002 2.02998
R20 4.16545 -0.00224 0.00000 0.00000 0.00000 4.16545
R21 4.75015 -0.00112 0.00020 0.00008 0.00028 4.75043
R22 4.91439 -0.00132 -0.00013 0.00000 -0.00012 4.91427
R23 5.26991 -0.00116 0.00000 -0.00001 -0.00001 5.26990
R24 4.75163 -0.00113 0.00010 -0.00007 0.00004 4.75167
R25 5.37483 -0.00050 0.00033 -0.00005 0.00029 5.37512
R26 4.91368 -0.00132 -0.00009 0.00003 -0.00006 4.91361
R27 2.02739 0.00039 0.00002 -0.00001 0.00001 2.02740
R28 2.02996 0.00055 0.00000 0.00002 0.00002 2.02998
R29 2.60857 0.00063 -0.00001 0.00001 0.00000 2.60857
R30 2.03333 0.00000 0.00000 -0.00001 0.00000 2.03332
R31 2.61176 0.00067 -0.00002 0.00002 0.00000 2.61176
R32 2.02754 0.00044 0.00002 -0.00001 0.00001 2.02755
R33 2.03004 0.00061 0.00000 0.00001 0.00001 2.03005
A1 2.00714 -0.00013 -0.00011 -0.00001 -0.00011 2.00703
A2 2.08983 -0.00005 0.00009 -0.00002 0.00007 2.08990
A3 2.07663 0.00062 0.00005 0.00001 0.00006 2.07669
A4 1.41001 0.00022 0.00001 0.00004 0.00005 1.41006
A5 2.09451 -0.00023 0.00000 0.00001 0.00001 2.09452
A6 2.24160 0.00053 -0.00005 0.00004 -0.00002 2.24158
A7 1.48429 0.00010 -0.00011 0.00006 -0.00004 1.48425
A8 1.51226 0.00016 -0.00003 -0.00002 -0.00005 1.51221
A9 2.15911 0.00049 0.00002 0.00001 0.00003 2.15914
A10 0.82039 0.00042 0.00002 0.00000 0.00002 0.82041
A11 0.81141 0.00041 0.00001 0.00002 0.00003 0.81144
A12 0.72346 0.00038 -0.00003 0.00000 -0.00002 0.72344
A13 2.12913 -0.00022 0.00007 -0.00002 0.00006 2.12918
A14 1.70110 -0.00011 0.00001 -0.00003 -0.00001 1.70109
A15 1.89097 -0.00011 0.00003 -0.00003 0.00000 1.89097
A16 2.06092 0.00005 -0.00002 0.00002 0.00000 2.06092
A17 1.70266 -0.00007 0.00003 -0.00001 0.00002 1.70269
A18 1.89248 -0.00004 0.00003 -0.00004 0.00000 1.89248
A19 2.06146 0.00005 -0.00003 0.00001 -0.00002 2.06143
A20 0.89633 0.00040 0.00001 -0.00001 0.00001 0.89633
A21 1.00095 0.00040 0.00004 -0.00002 0.00002 1.00097
A22 1.89729 0.00009 0.00012 0.00007 0.00019 1.89748
A23 0.75219 0.00024 0.00000 -0.00001 -0.00002 0.75217
A24 1.00164 0.00039 0.00003 -0.00003 0.00001 1.00165
A25 0.92949 0.00031 0.00008 -0.00003 0.00004 0.92953
A26 1.51452 -0.00003 0.00014 0.00008 0.00022 1.51474
A27 0.75210 0.00026 0.00001 0.00000 0.00001 0.75210
A28 2.12297 0.00018 0.00011 0.00007 0.00018 2.12315
A29 1.89762 0.00010 0.00009 0.00003 0.00012 1.89774
A30 1.51506 -0.00004 0.00010 0.00003 0.00014 1.51520
A31 2.09105 -0.00007 0.00011 -0.00001 0.00011 2.09115
A32 2.09577 -0.00021 0.00000 0.00000 -0.00001 2.09576
A33 2.15737 0.00042 0.00003 0.00004 0.00007 2.15743
A34 2.00782 -0.00008 -0.00012 0.00001 -0.00011 2.00771
A35 2.07317 0.00058 0.00001 -0.00005 -0.00004 2.07313
A36 1.40744 0.00023 -0.00006 -0.00005 -0.00011 1.40734
A37 1.48316 0.00011 -0.00013 0.00000 -0.00013 1.48303
A38 1.50970 0.00015 0.00000 0.00002 0.00002 1.50972
A39 2.23896 0.00049 -0.00006 0.00001 -0.00004 2.23891
A40 0.72323 0.00035 -0.00002 0.00000 -0.00003 0.72320
A41 0.81982 0.00038 0.00001 -0.00001 0.00001 0.81983
A42 0.81064 0.00038 0.00001 0.00000 0.00001 0.81065
A43 0.81979 0.00038 0.00002 -0.00001 0.00002 0.81981
A44 0.81076 0.00038 0.00000 0.00000 0.00000 0.81075
A45 2.23950 0.00049 -0.00008 -0.00001 -0.00010 2.23940
A46 0.72320 0.00035 -0.00002 0.00001 -0.00002 0.72319
A47 2.07216 0.00059 0.00008 0.00005 0.00013 2.07229
A48 1.48371 0.00010 -0.00017 -0.00002 -0.00019 1.48353
A49 1.40655 0.00024 0.00000 0.00003 0.00004 1.40658
A50 1.51004 0.00015 -0.00002 0.00001 -0.00001 1.51003
A51 2.15783 0.00042 0.00001 -0.00001 0.00000 2.15784
A52 2.00776 -0.00008 -0.00010 0.00000 -0.00010 2.00765
A53 2.09111 -0.00008 0.00009 -0.00001 0.00008 2.09119
A54 2.09577 -0.00021 0.00000 -0.00001 0.00000 2.09577
A55 0.89619 0.00040 0.00002 0.00000 0.00003 0.89621
A56 1.00131 0.00039 0.00006 0.00000 0.00006 1.00137
A57 1.70234 -0.00006 0.00005 0.00002 0.00007 1.70241
A58 1.89878 0.00009 0.00002 -0.00006 -0.00005 1.89874
A59 0.75197 0.00026 0.00001 0.00000 0.00002 0.75199
A60 1.00066 0.00040 0.00005 0.00000 0.00005 1.00072
A61 0.92907 0.00031 0.00010 0.00000 0.00010 0.92917
A62 1.89194 -0.00004 0.00006 0.00001 0.00006 1.89200
A63 1.51634 -0.00005 0.00002 -0.00007 -0.00005 1.51629
A64 0.75202 0.00024 0.00001 0.00000 0.00001 0.75203
A65 2.12435 0.00017 0.00003 -0.00004 -0.00001 2.12434
A66 1.89841 0.00009 0.00006 -0.00001 0.00005 1.89846
A67 1.70081 -0.00011 0.00003 -0.00001 0.00003 1.70083
A68 1.51577 -0.00004 0.00007 -0.00001 0.00006 1.51583
A69 1.89041 -0.00010 0.00007 0.00002 0.00009 1.89050
A70 2.06150 0.00005 -0.00002 0.00002 0.00000 2.06150
A71 2.12910 -0.00021 0.00008 -0.00002 0.00006 2.12916
A72 2.06106 0.00005 -0.00004 0.00000 -0.00004 2.06102
A73 0.72349 0.00038 -0.00003 0.00000 -0.00003 0.72346
A74 0.82040 0.00042 0.00002 -0.00001 0.00001 0.82041
A75 2.07588 0.00063 0.00008 0.00005 0.00013 2.07602
A76 1.48493 0.00009 -0.00014 0.00000 -0.00013 1.48480
A77 0.81154 0.00041 0.00000 0.00001 0.00001 0.81155
A78 2.15956 0.00048 -0.00001 -0.00003 -0.00004 2.15952
A79 1.40931 0.00023 0.00004 0.00008 0.00012 1.40943
A80 1.51271 0.00015 -0.00006 -0.00006 -0.00012 1.51259
A81 2.24225 0.00052 -0.00009 -0.00003 -0.00012 2.24214
A82 2.08982 -0.00005 0.00011 -0.00001 0.00010 2.08991
A83 2.09449 -0.00023 0.00000 0.00001 0.00001 2.09450
A84 2.00705 -0.00013 -0.00012 0.00001 -0.00011 2.00694
D1 0.48944 0.00095 0.00016 0.00001 0.00016 0.48960
D2 1.33552 0.00041 0.00012 -0.00004 0.00009 1.33561
D3 1.67731 0.00055 0.00009 -0.00005 0.00004 1.67735
D4 -2.92511 0.00047 0.00027 0.00004 0.00031 -2.92481
D5 -3.12124 -0.00007 0.00009 -0.00003 0.00006 -3.12118
D6 -2.27516 -0.00061 0.00006 -0.00007 -0.00002 -2.27518
D7 -1.93337 -0.00047 0.00003 -0.00009 -0.00006 -1.93343
D8 -0.25261 -0.00055 0.00021 0.00000 0.00021 -0.25240
D9 -1.24151 0.00035 0.00006 -0.00004 0.00002 -1.24149
D10 -0.39543 -0.00019 0.00002 -0.00008 -0.00006 -0.39549
D11 -0.05364 -0.00005 -0.00001 -0.00010 -0.00010 -0.05374
D12 1.62713 -0.00013 0.00017 -0.00001 0.00016 1.62729
D13 2.55457 -0.00013 -0.00007 0.00004 -0.00003 2.55454
D14 3.00932 -0.00009 -0.00011 0.00004 -0.00007 3.00925
D15 2.13944 -0.00005 -0.00001 0.00007 0.00007 2.13951
D16 -1.99400 0.00000 0.00000 0.00008 0.00008 -1.99392
D17 2.08261 -0.00011 0.00007 -0.00007 0.00000 2.08261
D18 2.53736 -0.00007 0.00003 -0.00007 -0.00004 2.53732
D19 1.66748 -0.00004 0.00014 -0.00004 0.00009 1.66758
D20 -2.46596 0.00002 0.00014 -0.00003 0.00011 -2.46585
D21 3.09730 0.00002 0.00002 -0.00008 -0.00006 3.09724
D22 -2.73114 0.00006 -0.00002 -0.00008 -0.00010 -2.73124
D23 2.68217 0.00009 0.00008 -0.00005 0.00003 2.68221
D24 -1.45127 0.00015 0.00009 -0.00004 0.00005 -1.45122
D25 -0.94678 0.00040 -0.00009 0.00008 -0.00001 -0.94679
D26 -0.48489 -0.00092 -0.00017 -0.00002 -0.00020 -0.48509
D27 3.11794 0.00000 -0.00012 -0.00001 -0.00014 3.11781
D28 1.24224 -0.00037 -0.00014 -0.00007 -0.00022 1.24202
D29 -1.32925 -0.00035 -0.00017 -0.00002 -0.00019 -1.32944
D30 2.27359 0.00058 -0.00012 -0.00001 -0.00013 2.27346
D31 0.39789 0.00021 -0.00014 -0.00007 -0.00021 0.39767
D32 -1.67095 -0.00049 -0.00016 -0.00004 -0.00019 -1.67114
D33 1.93189 0.00043 -0.00011 -0.00003 -0.00013 1.93175
D34 0.05618 0.00006 -0.00013 -0.00009 -0.00021 0.05597
D35 2.92974 -0.00044 -0.00029 -0.00006 -0.00034 2.92939
D36 0.24939 0.00048 -0.00024 -0.00005 -0.00029 0.24910
D37 -1.62631 0.00011 -0.00026 -0.00011 -0.00037 -1.62668
D38 -1.66748 0.00002 -0.00016 0.00000 -0.00016 -1.66764
D39 -2.68245 -0.00010 -0.00011 -0.00001 -0.00012 -2.68258
D40 -2.14265 0.00003 0.00009 0.00005 0.00015 -2.14250
D41 -2.08064 0.00013 -0.00016 -0.00005 -0.00021 -2.08085
D42 -3.09561 0.00001 -0.00011 -0.00006 -0.00018 -3.09578
D43 -2.55581 0.00013 0.00009 0.00000 0.00009 -2.55571
D44 -2.53551 0.00008 -0.00013 -0.00005 -0.00018 -2.53569
D45 2.73271 -0.00004 -0.00008 -0.00007 -0.00015 2.73256
D46 -3.01067 0.00008 0.00012 0.00000 0.00012 -3.01055
D47 2.46779 -0.00002 -0.00019 -0.00003 -0.00022 2.46756
D48 1.45282 -0.00014 -0.00015 -0.00005 -0.00019 1.45263
D49 1.99262 -0.00001 0.00006 0.00002 0.00008 1.99270
D50 -3.14090 0.00002 -0.00003 -0.00004 -0.00007 -3.14098
D51 1.71167 -0.00004 -0.00019 -0.00003 -0.00022 1.71145
D52 2.42628 -0.00002 -0.00005 0.00004 -0.00001 2.42627
D53 -1.70984 0.00008 0.00010 -0.00008 0.00001 -1.70983
D54 -3.14045 0.00002 -0.00006 -0.00008 -0.00014 -3.14059
D55 -2.42584 0.00004 0.00008 0.00000 0.00008 -2.42576
D56 -2.42599 0.00004 0.00007 -0.00001 0.00006 -2.42593
D57 2.42659 -0.00003 -0.00009 -0.00001 -0.00009 2.42650
D58 3.14120 -0.00001 0.00005 0.00007 0.00012 3.14132
D59 1.66732 -0.00004 0.00014 -0.00002 0.00012 1.66744
D60 2.68198 0.00009 0.00009 -0.00002 0.00006 2.68205
D61 2.13938 -0.00005 0.00000 0.00008 0.00008 2.13946
D62 2.08266 -0.00011 0.00006 -0.00007 -0.00001 2.08265
D63 3.09732 0.00002 0.00002 -0.00008 -0.00006 3.09726
D64 2.55471 -0.00013 -0.00007 0.00003 -0.00005 2.55467
D65 2.53743 -0.00007 0.00003 -0.00008 -0.00005 2.53738
D66 -2.73110 0.00006 -0.00002 -0.00008 -0.00010 -2.73120
D67 3.00948 -0.00009 -0.00011 0.00002 -0.00009 3.00940
D68 -2.46645 0.00002 0.00015 -0.00001 0.00015 -2.46630
D69 -1.45179 0.00015 0.00011 -0.00001 0.00010 -1.45170
D70 -1.99440 0.00000 0.00002 0.00009 0.00011 -1.99429
D71 0.94700 -0.00040 0.00009 -0.00008 0.00000 0.94701
D72 2.01885 0.00011 -0.00022 -0.00002 -0.00024 2.01861
D73 -2.55565 0.00013 0.00009 0.00000 0.00009 -2.55557
D74 -3.01050 0.00008 0.00012 -0.00001 0.00011 -3.01039
D75 1.99214 -0.00001 0.00011 0.00007 0.00018 1.99232
D76 -2.14270 0.00003 0.00011 0.00006 0.00017 -2.14253
D77 -2.08056 0.00013 -0.00016 -0.00006 -0.00021 -2.08077
D78 -2.53540 0.00008 -0.00013 -0.00006 -0.00019 -2.53559
D79 2.46724 -0.00001 -0.00014 0.00002 -0.00012 2.46712
D80 -1.66760 0.00002 -0.00014 0.00001 -0.00013 -1.66773
D81 -3.09561 0.00001 -0.00011 -0.00005 -0.00016 -3.09577
D82 2.73273 -0.00004 -0.00008 -0.00006 -0.00014 2.73259
D83 1.45218 -0.00013 -0.00010 0.00003 -0.00007 1.45212
D84 -2.68265 -0.00010 -0.00010 0.00002 -0.00008 -2.68273
D85 -2.01894 -0.00011 0.00024 0.00003 0.00027 -2.01867
D86 0.39759 0.00021 -0.00013 -0.00005 -0.00017 0.39742
D87 0.05593 0.00006 -0.00012 -0.00006 -0.00018 0.05575
D88 -1.62781 0.00012 -0.00017 0.00001 -0.00016 -1.62797
D89 1.24143 -0.00036 -0.00010 0.00000 -0.00010 1.24133
D90 -1.32867 -0.00035 -0.00021 -0.00008 -0.00028 -1.32896
D91 -1.67034 -0.00050 -0.00020 -0.00010 -0.00029 -1.67063
D92 2.92911 -0.00044 -0.00025 -0.00002 -0.00027 2.92884
D93 -0.48483 -0.00092 -0.00018 -0.00004 -0.00021 -0.48504
D94 2.27418 0.00058 -0.00014 -0.00004 -0.00019 2.27399
D95 1.93251 0.00043 -0.00014 -0.00006 -0.00019 1.93232
D96 0.24877 0.00049 -0.00019 0.00001 -0.00018 0.24860
D97 3.11802 0.00000 -0.00012 0.00000 -0.00011 3.11790
D98 -0.39512 -0.00019 0.00001 -0.00011 -0.00011 -0.39523
D99 1.33516 0.00041 0.00014 -0.00003 0.00011 1.33527
D100 -2.27586 -0.00061 0.00010 -0.00001 0.00009 -2.27577
D101 -0.05337 -0.00005 -0.00002 -0.00013 -0.00015 -0.05352
D102 1.67691 0.00055 0.00010 -0.00004 0.00006 1.67698
D103 -1.93410 -0.00047 0.00007 -0.00002 0.00005 -1.93405
D104 -1.24067 0.00035 0.00001 -0.00012 -0.00011 -1.24078
D105 0.48961 0.00095 0.00014 -0.00003 0.00011 0.48971
D106 -3.12141 -0.00007 0.00011 -0.00001 0.00009 -3.12132
D107 1.62864 -0.00014 0.00009 -0.00013 -0.00004 1.62860
D108 -2.92427 0.00046 0.00022 -0.00004 0.00017 -2.92409
D109 -0.25210 -0.00056 0.00018 -0.00002 0.00016 -0.25194
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000478 0.001800 YES
RMS Displacement 0.000081 0.001200 YES
Predicted change in Energy=-1.759550D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0729 -DE/DX = 0.0004 !
! R2 R(1,3) 1.0742 -DE/DX = 0.0006 !
! R3 R(1,4) 1.3821 -DE/DX = 0.0007 !
! R4 R(1,11) 2.7877 -DE/DX = -0.0013 !
! R5 R(1,13) 2.2 -DE/DX = -0.0025 !
! R6 R(1,14) 2.5134 -DE/DX = -0.0013 !
! R7 R(1,15) 2.5986 -DE/DX = -0.0015 !
! R8 R(2,11) 2.8472 -DE/DX = -0.0005 !
! R9 R(2,13) 2.514 -DE/DX = -0.0013 !
! R10 R(3,13) 2.5981 -DE/DX = -0.0015 !
! R11 R(4,5) 1.3804 -DE/DX = 0.0006 !
! R12 R(4,8) 2.7883 -DE/DX = -0.0012 !
! R13 R(4,9) 2.843 -DE/DX = -0.0005 !
! R14 R(4,11) 2.9454 -DE/DX = -0.0006 !
! R15 R(4,13) 2.7873 -DE/DX = -0.0012 !
! R16 R(4,14) 2.8462 -DE/DX = -0.0005 !
! R17 R(4,16) 1.076 -DE/DX = 0.0 !
! R18 R(5,6) 1.0728 -DE/DX = 0.0004 !
! R19 R(5,7) 1.0742 -DE/DX = 0.0006 !
! R20 R(5,8) 2.2043 -DE/DX = -0.0022 !
! R21 R(5,9) 2.5137 -DE/DX = -0.0011 !
! R22 R(5,10) 2.6006 -DE/DX = -0.0013 !
! R23 R(5,11) 2.7887 -DE/DX = -0.0012 !
! R24 R(6,8) 2.5145 -DE/DX = -0.0011 !
! R25 R(6,11) 2.8442 -DE/DX = -0.0005 !
! R26 R(7,8) 2.6002 -DE/DX = -0.0013 !
! R27 R(8,9) 1.0728 -DE/DX = 0.0004 !
! R28 R(8,10) 1.0742 -DE/DX = 0.0006 !
! R29 R(8,11) 1.3804 -DE/DX = 0.0006 !
! R30 R(11,12) 1.076 -DE/DX = 0.0 !
! R31 R(11,13) 1.3821 -DE/DX = 0.0007 !
! R32 R(13,14) 1.0729 -DE/DX = 0.0004 !
! R33 R(13,15) 1.0743 -DE/DX = 0.0006 !
! A1 A(2,1,3) 115.0007 -DE/DX = -0.0001 !
! A2 A(2,1,4) 119.7385 -DE/DX = -0.0001 !
! A3 A(2,1,14) 118.9821 -DE/DX = 0.0006 !
! A4 A(2,1,15) 80.7876 -DE/DX = 0.0002 !
! A5 A(3,1,4) 120.0065 -DE/DX = -0.0002 !
! A6 A(3,1,11) 128.4342 -DE/DX = 0.0005 !
! A7 A(3,1,14) 85.0435 -DE/DX = 0.0001 !
! A8 A(3,1,15) 86.6461 -DE/DX = 0.0002 !
! A9 A(4,1,15) 123.7077 -DE/DX = 0.0005 !
! A10 A(11,1,14) 47.0051 -DE/DX = 0.0004 !
! A11 A(11,1,15) 46.4901 -DE/DX = 0.0004 !
! A12 A(14,1,15) 41.4513 -DE/DX = 0.0004 !
! A13 A(1,4,5) 121.99 -DE/DX = -0.0002 !
! A14 A(1,4,8) 97.4659 -DE/DX = -0.0001 !
! A15 A(1,4,9) 108.3449 -DE/DX = -0.0001 !
! A16 A(1,4,16) 118.0819 -DE/DX = 0.0001 !
! A17 A(5,4,13) 97.5554 -DE/DX = -0.0001 !
! A18 A(5,4,14) 108.4312 -DE/DX = 0.0 !
! A19 A(5,4,16) 118.1129 -DE/DX = 0.0 !
! A20 A(8,4,13) 51.3558 -DE/DX = 0.0004 !
! A21 A(8,4,14) 57.3501 -DE/DX = 0.0004 !
! A22 A(8,4,16) 108.7068 -DE/DX = 0.0001 !
! A23 A(9,4,11) 43.0971 -DE/DX = 0.0002 !
! A24 A(9,4,13) 57.3899 -DE/DX = 0.0004 !
! A25 A(9,4,14) 53.2559 -DE/DX = 0.0003 !
! A26 A(9,4,16) 86.7755 -DE/DX = 0.0 !
! A27 A(11,4,14) 43.092 -DE/DX = 0.0003 !
! A28 A(11,4,16) 121.6373 -DE/DX = 0.0002 !
! A29 A(13,4,16) 108.7257 -DE/DX = 0.0001 !
! A30 A(14,4,16) 86.8065 -DE/DX = 0.0 !
! A31 A(4,5,6) 119.8081 -DE/DX = -0.0001 !
! A32 A(4,5,7) 120.0789 -DE/DX = -0.0002 !
! A33 A(4,5,10) 123.6081 -DE/DX = 0.0004 !
! A34 A(6,5,7) 115.0396 -DE/DX = -0.0001 !
! A35 A(6,5,9) 118.7837 -DE/DX = 0.0006 !
! A36 A(6,5,10) 80.6405 -DE/DX = 0.0002 !
! A37 A(7,5,9) 84.9789 -DE/DX = 0.0001 !
! A38 A(7,5,10) 86.4993 -DE/DX = 0.0001 !
! A39 A(7,5,11) 128.2829 -DE/DX = 0.0005 !
! A40 A(9,5,10) 41.438 -DE/DX = 0.0004 !
! A41 A(9,5,11) 46.9722 -DE/DX = 0.0004 !
! A42 A(10,5,11) 46.4461 -DE/DX = 0.0004 !
! A43 A(4,8,6) 46.9706 -DE/DX = 0.0004 !
! A44 A(4,8,7) 46.4531 -DE/DX = 0.0004 !
! A45 A(4,8,10) 128.3137 -DE/DX = 0.0005 !
! A46 A(6,8,7) 41.4366 -DE/DX = 0.0004 !
! A47 A(6,8,9) 118.7262 -DE/DX = 0.0006 !
! A48 A(6,8,10) 85.0105 -DE/DX = 0.0001 !
! A49 A(7,8,9) 80.5892 -DE/DX = 0.0002 !
! A50 A(7,8,10) 86.519 -DE/DX = 0.0001 !
! A51 A(7,8,11) 123.6347 -DE/DX = 0.0004 !
! A52 A(9,8,10) 115.0359 -DE/DX = -0.0001 !
! A53 A(9,8,11) 119.8117 -DE/DX = -0.0001 !
! A54 A(10,8,11) 120.079 -DE/DX = -0.0002 !
! A55 A(1,11,5) 51.3478 -DE/DX = 0.0004 !
! A56 A(1,11,6) 57.3706 -DE/DX = 0.0004 !
! A57 A(1,11,8) 97.5367 -DE/DX = -0.0001 !
! A58 A(1,11,12) 108.7924 -DE/DX = 0.0001 !
! A59 A(2,11,4) 43.0848 -DE/DX = 0.0003 !
! A60 A(2,11,5) 57.3337 -DE/DX = 0.0004 !
! A61 A(2,11,6) 53.2319 -DE/DX = 0.0003 !
! A62 A(2,11,8) 108.4002 -DE/DX = 0.0 !
! A63 A(2,11,12) 86.8799 -DE/DX = 0.0 !
! A64 A(4,11,6) 43.0874 -DE/DX = 0.0002 !
! A65 A(4,11,12) 121.7162 -DE/DX = 0.0002 !
! A66 A(5,11,12) 108.7706 -DE/DX = 0.0001 !
! A67 A(5,11,13) 97.449 -DE/DX = -0.0001 !
! A68 A(6,11,12) 86.8472 -DE/DX = 0.0 !
! A69 A(6,11,13) 108.3127 -DE/DX = -0.0001 !
! A70 A(8,11,12) 118.1153 -DE/DX = 0.0 !
! A71 A(8,11,13) 121.9886 -DE/DX = -0.0002 !
! A72 A(12,11,13) 118.0899 -DE/DX = 0.0001 !
! A73 A(2,13,3) 41.4527 -DE/DX = 0.0004 !
! A74 A(2,13,4) 47.0053 -DE/DX = 0.0004 !
! A75 A(2,13,14) 118.9393 -DE/DX = 0.0006 !
! A76 A(2,13,15) 85.0801 -DE/DX = 0.0001 !
! A77 A(3,13,4) 46.4977 -DE/DX = 0.0004 !
! A78 A(3,13,11) 123.7335 -DE/DX = 0.0005 !
! A79 A(3,13,14) 80.7477 -DE/DX = 0.0002 !
! A80 A(3,13,15) 86.6719 -DE/DX = 0.0002 !
! A81 A(4,13,15) 128.4717 -DE/DX = 0.0005 !
! A82 A(11,13,14) 119.7377 -DE/DX = -0.0001 !
! A83 A(11,13,15) 120.0053 -DE/DX = -0.0002 !
! A84 A(14,13,15) 114.9952 -DE/DX = -0.0001 !
! D1 D(2,1,4,5) 28.0428 -DE/DX = 0.001 !
! D2 D(2,1,4,8) 76.5196 -DE/DX = 0.0004 !
! D3 D(2,1,4,9) 96.1026 -DE/DX = 0.0006 !
! D4 D(2,1,4,16) -167.5966 -DE/DX = 0.0005 !
! D5 D(3,1,4,5) -178.8339 -DE/DX = -0.0001 !
! D6 D(3,1,4,8) -130.3571 -DE/DX = -0.0006 !
! D7 D(3,1,4,9) -110.7741 -DE/DX = -0.0005 !
! D8 D(3,1,4,16) -14.4733 -DE/DX = -0.0006 !
! D9 D(15,1,4,5) -71.1331 -DE/DX = 0.0003 !
! D10 D(15,1,4,8) -22.6563 -DE/DX = -0.0002 !
! D11 D(15,1,4,9) -3.0734 -DE/DX = 0.0 !
! D12 D(15,1,4,16) 93.2274 -DE/DX = -0.0001 !
! D13 D(3,1,11,5) 146.3659 -DE/DX = -0.0001 !
! D14 D(3,1,11,6) 172.4214 -DE/DX = -0.0001 !
! D15 D(3,1,11,8) 122.581 -DE/DX = -0.0001 !
! D16 D(3,1,11,12) -114.2478 -DE/DX = 0.0 !
! D17 D(14,1,11,5) 119.3245 -DE/DX = -0.0001 !
! D18 D(14,1,11,6) 145.3799 -DE/DX = -0.0001 !
! D19 D(14,1,11,8) 95.5396 -DE/DX = 0.0 !
! D20 D(14,1,11,12) -141.2892 -DE/DX = 0.0 !
! D21 D(15,1,11,5) 177.462 -DE/DX = 0.0 !
! D22 D(15,1,11,6) -156.4825 -DE/DX = 0.0001 !
! D23 D(15,1,11,8) 153.6771 -DE/DX = 0.0001 !
! D24 D(15,1,11,12) -83.1517 -DE/DX = 0.0001 !
! D25 D(1,2,11,13) -54.2466 -DE/DX = 0.0004 !
! D26 D(1,4,5,6) -27.7824 -DE/DX = -0.0009 !
! D27 D(1,4,5,7) 178.645 -DE/DX = 0.0 !
! D28 D(1,4,5,10) 71.1751 -DE/DX = -0.0004 !
! D29 D(13,4,5,6) -76.1603 -DE/DX = -0.0003 !
! D30 D(13,4,5,7) 130.2671 -DE/DX = 0.0006 !
! D31 D(13,4,5,10) 22.7972 -DE/DX = 0.0002 !
! D32 D(14,4,5,6) -95.7385 -DE/DX = -0.0005 !
! D33 D(14,4,5,7) 110.6889 -DE/DX = 0.0004 !
! D34 D(14,4,5,10) 3.219 -DE/DX = 0.0001 !
! D35 D(16,4,5,6) 167.8617 -DE/DX = -0.0004 !
! D36 D(16,4,5,7) 14.289 -DE/DX = 0.0005 !
! D37 D(16,4,5,10) -93.1808 -DE/DX = 0.0001 !
! D38 D(1,4,8,6) -95.5397 -DE/DX = 0.0 !
! D39 D(1,4,8,7) -153.6931 -DE/DX = -0.0001 !
! D40 D(1,4,8,10) -122.7648 -DE/DX = 0.0 !
! D41 D(13,4,8,6) -119.212 -DE/DX = 0.0001 !
! D42 D(13,4,8,7) -177.3653 -DE/DX = 0.0 !
! D43 D(13,4,8,10) -146.4371 -DE/DX = 0.0001 !
! D44 D(14,4,8,6) -145.2738 -DE/DX = 0.0001 !
! D45 D(14,4,8,7) 156.5728 -DE/DX = 0.0 !
! D46 D(14,4,8,10) -172.4989 -DE/DX = 0.0001 !
! D47 D(16,4,8,6) 141.3939 -DE/DX = 0.0 !
! D48 D(16,4,8,7) 83.2405 -DE/DX = -0.0001 !
! D49 D(16,4,8,10) 114.1688 -DE/DX = 0.0 !
! D50 D(9,4,11,2) -179.9606 -DE/DX = 0.0 !
! D51 D(9,4,11,6) 98.0714 -DE/DX = 0.0 !
! D52 D(9,4,11,12) 139.0155 -DE/DX = 0.0 !
! D53 D(14,4,11,2) -97.9667 -DE/DX = 0.0001 !
! D54 D(14,4,11,6) -179.9347 -DE/DX = 0.0 !
! D55 D(14,4,11,12) -138.9906 -DE/DX = 0.0 !
! D56 D(16,4,11,2) -138.9987 -DE/DX = 0.0 !
! D57 D(16,4,11,6) 139.0332 -DE/DX = 0.0 !
! D58 D(16,4,11,12) 179.9774 -DE/DX = 0.0 !
! D59 D(5,4,13,2) 95.5306 -DE/DX = 0.0 !
! D60 D(5,4,13,3) 153.6663 -DE/DX = 0.0001 !
! D61 D(5,4,13,15) 122.5773 -DE/DX = -0.0001 !
! D62 D(8,4,13,2) 119.3275 -DE/DX = -0.0001 !
! D63 D(8,4,13,3) 177.4632 -DE/DX = 0.0 !
! D64 D(8,4,13,15) 146.3742 -DE/DX = -0.0001 !
! D65 D(9,4,13,2) 145.384 -DE/DX = -0.0001 !
! D66 D(9,4,13,3) -156.4803 -DE/DX = 0.0001 !
! D67 D(9,4,13,15) 172.4307 -DE/DX = -0.0001 !
! D68 D(16,4,13,2) -141.3172 -DE/DX = 0.0 !
! D69 D(16,4,13,3) -83.1815 -DE/DX = 0.0002 !
! D70 D(16,4,13,15) -114.2705 -DE/DX = 0.0 !
! D71 D(13,4,14,1) 54.2592 -DE/DX = -0.0004 !
! D72 D(8,5,9,4) 115.6715 -DE/DX = 0.0001 !
! D73 D(7,5,11,1) -146.4282 -DE/DX = 0.0001 !
! D74 D(7,5,11,2) -172.489 -DE/DX = 0.0001 !
! D75 D(7,5,11,12) 114.141 -DE/DX = 0.0 !
! D76 D(7,5,11,13) -122.7678 -DE/DX = 0.0 !
! D77 D(9,5,11,1) -119.207 -DE/DX = 0.0001 !
! D78 D(9,5,11,2) -145.2678 -DE/DX = 0.0001 !
! D79 D(9,5,11,12) 141.3622 -DE/DX = 0.0 !
! D80 D(9,5,11,13) -95.5466 -DE/DX = 0.0 !
! D81 D(10,5,11,1) -177.3651 -DE/DX = 0.0 !
! D82 D(10,5,11,2) 156.5741 -DE/DX = 0.0 !
! D83 D(10,5,11,12) 83.2041 -DE/DX = -0.0001 !
! D84 D(10,5,11,13) -153.7047 -DE/DX = -0.0001 !
! D85 D(5,6,8,11) -115.6767 -DE/DX = -0.0001 !
! D86 D(7,8,11,1) 22.7804 -DE/DX = 0.0002 !
! D87 D(7,8,11,2) 3.2044 -DE/DX = 0.0001 !
! D88 D(7,8,11,12) -93.2667 -DE/DX = 0.0001 !
! D89 D(7,8,11,13) 71.1289 -DE/DX = -0.0004 !
! D90 D(9,8,11,1) -76.1273 -DE/DX = -0.0003 !
! D91 D(9,8,11,2) -95.7033 -DE/DX = -0.0005 !
! D92 D(9,8,11,12) 167.8257 -DE/DX = -0.0004 !
! D93 D(9,8,11,13) -27.7788 -DE/DX = -0.0009 !
! D94 D(10,8,11,1) 130.3007 -DE/DX = 0.0006 !
! D95 D(10,8,11,2) 110.7247 -DE/DX = 0.0004 !
! D96 D(10,8,11,12) 14.2536 -DE/DX = 0.0005 !
! D97 D(10,8,11,13) 178.6492 -DE/DX = 0.0 !
! D98 D(5,11,13,3) -22.6388 -DE/DX = -0.0002 !
! D99 D(5,11,13,14) 76.499 -DE/DX = 0.0004 !
! D100 D(5,11,13,15) -130.3972 -DE/DX = -0.0006 !
! D101 D(6,11,13,3) -3.0576 -DE/DX = -0.0001 !
! D102 D(6,11,13,14) 96.0801 -DE/DX = 0.0006 !
! D103 D(6,11,13,15) -110.816 -DE/DX = -0.0005 !
! D104 D(8,11,13,3) -71.0854 -DE/DX = 0.0003 !
! D105 D(8,11,13,14) 28.0524 -DE/DX = 0.0009 !
! D106 D(8,11,13,15) -178.8437 -DE/DX = -0.0001 !
! D107 D(12,11,13,3) 93.314 -DE/DX = -0.0001 !
! D108 D(12,11,13,14) -167.5482 -DE/DX = 0.0005 !
! D109 D(12,11,13,15) -14.4444 -DE/DX = -0.0006 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.204097 -0.552571 -1.994819
2 1 0 1.321370 -1.612614 -2.111935
3 1 0 2.093446 0.024494 -2.168181
4 6 0 -0.039403 0.023502 -2.173581
5 6 0 -1.208266 -0.672600 -1.939808
6 1 0 -1.224510 -1.739705 -2.049460
7 1 0 -2.158327 -0.187892 -2.067746
8 6 0 -1.152071 -0.753209 0.262261
9 1 0 -1.268647 0.307398 0.374171
10 1 0 -2.042428 -1.329060 0.434275
11 6 0 0.089652 -1.329603 0.439413
12 1 0 0.144494 -2.401214 0.519402
13 6 0 1.260238 -0.633923 0.202956
14 1 0 1.277482 0.432870 0.316223
15 1 0 2.209502 -1.119636 0.333318
16 1 0 -0.094578 1.095220 -2.252085
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072922 0.000000
3 H 1.074244 1.810908 0.000000
4 C 1.382067 2.128939 2.132857 0.000000
5 C 2.415973 2.704129 3.382218 1.380379 0.000000
6 H 2.703776 2.549816 3.759697 2.128094 1.072847
7 H 3.382929 3.760330 4.258259 2.132071 1.074210
8 C 3.268974 3.534585 4.128589 2.788303 2.204260
9 H 3.530739 4.071284 4.224601 2.843005 2.513670
10 H 4.128360 4.228324 5.070537 3.555622 2.600584
11 C 2.787696 2.847209 3.556447 2.945384 2.788715
12 H 3.295686 2.988454 4.111639 3.628392 3.296328
13 C 2.199996 2.514019 2.598083 2.787329 3.269012
14 H 2.513442 3.175198 2.646664 2.846207 3.534215
15 H 2.598581 2.647842 2.753180 3.556527 4.128932
16 H 2.113755 3.058908 2.437405 1.076004 2.112582
6 7 8 9 10
6 H 0.000000
7 H 1.811208 0.000000
8 C 2.514453 2.600205 0.000000
9 H 3.172785 2.645714 1.072847 0.000000
10 H 2.646991 2.752419 1.074211 1.811173 0.000000
11 C 2.844238 3.555666 1.380394 2.128146 2.132086
12 H 2.985100 4.110367 2.112611 3.058536 2.437086
13 C 3.531303 4.128149 2.415984 2.703823 3.382946
14 H 4.071425 4.227699 2.704149 2.549877 3.760337
15 H 4.225465 5.070620 3.382232 3.759736 4.258281
16 H 3.058529 2.437092 3.294983 2.982670 4.109475
11 12 13 14 15
11 C 0.000000
12 H 1.075991 0.000000
13 C 1.382083 2.113845 0.000000
14 H 2.128950 3.058917 1.072928 0.000000
15 H 2.132864 2.437484 1.074251 1.810864 0.000000
16 H 3.627378 4.468036 3.294342 2.986212 4.110801
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
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 -1.070422 -1.208363 0.253240
2 1 0 -0.897359 -1.275705 1.309968
3 1 0 -1.358646 -2.129086 -0.219197
4 6 0 -1.440606 0.000461 -0.305168
5 6 0 -1.072648 1.207610 0.254159
6 1 0 -0.895341 1.274110 1.310161
7 1 0 -1.358997 2.129173 -0.217701
8 6 0 1.072225 1.207814 -0.254053
9 1 0 0.894022 1.274309 -1.309905
10 1 0 1.358793 2.129451 0.217533
11 6 0 1.440879 0.000743 0.305020
12 1 0 1.804648 0.000993 1.317655
13 6 0 1.070510 -1.208169 -0.253112
14 1 0 0.896804 -1.275567 -1.309738
15 1 0 1.359432 -2.128830 0.219034
16 1 0 -1.802984 0.000573 -1.318316
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5616181 3.6596680 2.3284390
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17055 -11.16983 -11.16969 -11.16929 -11.15293
Alpha occ. eigenvalues -- -11.15291 -1.08947 -1.03954 -0.93991 -0.87952
Alpha occ. eigenvalues -- -0.75805 -0.74720 -0.65312 -0.63698 -0.60332
Alpha occ. eigenvalues -- -0.57892 -0.52963 -0.51255 -0.50419 -0.49611
Alpha occ. eigenvalues -- -0.47969 -0.30297 -0.30018
Alpha virt. eigenvalues -- 0.15755 0.16920 0.28182 0.28802 0.31320
Alpha virt. eigenvalues -- 0.31949 0.32721 0.32981 0.37696 0.38178
Alpha virt. eigenvalues -- 0.38747 0.38750 0.41746 0.53959 0.53999
Alpha virt. eigenvalues -- 0.58246 0.58645 0.87519 0.88088 0.88573
Alpha virt. eigenvalues -- 0.93201 0.98216 0.99674 1.06200 1.07152
Alpha virt. eigenvalues -- 1.07220 1.08335 1.11614 1.13256 1.18287
Alpha virt. eigenvalues -- 1.24272 1.30025 1.30339 1.31631 1.33889
Alpha virt. eigenvalues -- 1.34747 1.38108 1.40391 1.41078 1.43298
Alpha virt. eigenvalues -- 1.46200 1.51084 1.60777 1.64767 1.65664
Alpha virt. eigenvalues -- 1.75790 1.86271 1.97223 2.23304 2.26174
Alpha virt. eigenvalues -- 2.66108
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.303467 0.397000 0.389672 0.439915 -0.105951 0.000577
2 H 0.397000 0.469786 -0.023615 -0.051661 0.000596 0.001813
3 H 0.389672 -0.023615 0.471062 -0.046101 0.003066 -0.000016
4 C 0.439915 -0.051661 -0.046101 5.272554 0.442689 -0.051709
5 C -0.105951 0.000596 0.003066 0.442689 5.303588 0.397212
6 H 0.000577 0.001813 -0.000016 -0.051709 0.397212 0.469451
7 H 0.003058 -0.000016 -0.000058 -0.046167 0.389798 -0.023591
8 C -0.016822 0.000321 0.000124 -0.036005 0.094417 -0.011690
9 H 0.000321 0.000002 -0.000005 -0.003753 -0.011731 0.000520
10 H 0.000122 -0.000005 0.000000 0.000505 -0.006427 -0.000244
11 C -0.036194 -0.003689 0.000510 -0.038303 -0.035950 -0.003733
12 H 0.000139 0.000262 -0.000007 0.000025 0.000123 0.000265
13 C 0.098319 -0.011819 -0.006639 -0.036241 -0.016821 0.000321
14 H -0.011854 0.000521 -0.000242 -0.003706 0.000321 0.000002
15 H -0.006621 -0.000241 -0.000043 0.000511 0.000123 -0.000005
16 H -0.040852 0.002193 -0.002137 0.405870 -0.040932 0.002196
7 8 9 10 11 12
1 C 0.003058 -0.016822 0.000321 0.000122 -0.036194 0.000139
2 H -0.000016 0.000321 0.000002 -0.000005 -0.003689 0.000262
3 H -0.000058 0.000124 -0.000005 0.000000 0.000510 -0.000007
4 C -0.046167 -0.036005 -0.003753 0.000505 -0.038303 0.000025
5 C 0.389798 0.094417 -0.011731 -0.006427 -0.035950 0.000123
6 H -0.023591 -0.011690 0.000520 -0.000244 -0.003733 0.000265
7 H 0.470773 -0.006444 -0.000245 -0.000047 0.000504 -0.000007
8 C -0.006444 5.303578 0.397227 0.389799 0.442686 -0.040921
9 H -0.000245 0.397227 0.469486 -0.023596 -0.051709 0.002195
10 H -0.000047 0.389799 -0.023596 0.470774 -0.046161 -0.002135
11 C 0.000504 0.442686 -0.051709 -0.046161 5.272475 0.405871
12 H -0.000007 -0.040921 0.002195 -0.002135 0.405871 0.464134
13 C 0.000122 -0.105936 0.000581 0.003057 0.439903 -0.040830
14 H -0.000005 0.000599 0.001812 -0.000016 -0.051668 0.002192
15 H 0.000000 0.003065 -0.000016 -0.000058 -0.046096 -0.002137
16 H -0.002136 0.000124 0.000267 -0.000007 0.000026 0.000003
13 14 15 16
1 C 0.098319 -0.011854 -0.006621 -0.040852
2 H -0.011819 0.000521 -0.000241 0.002193
3 H -0.006639 -0.000242 -0.000043 -0.002137
4 C -0.036241 -0.003706 0.000511 0.405870
5 C -0.016821 0.000321 0.000123 -0.040932
6 H 0.000321 0.000002 -0.000005 0.002196
7 H 0.000122 -0.000005 0.000000 -0.002136
8 C -0.105936 0.000599 0.003065 0.000124
9 H 0.000581 0.001812 -0.000016 0.000267
10 H 0.003057 -0.000016 -0.000058 -0.000007
11 C 0.439903 -0.051668 -0.046096 0.000026
12 H -0.040830 0.002192 -0.002137 0.000003
13 C 5.303460 0.397015 0.389672 0.000139
14 H 0.397015 0.469834 -0.023624 0.000264
15 H 0.389672 -0.023624 0.471076 -0.000007
16 H 0.000139 0.000264 -0.000007 0.464196
Mulliken atomic charges:
1
1 C -0.414296
2 H 0.218553
3 H 0.214431
4 C -0.248423
5 C -0.414121
6 H 0.218631
7 H 0.214461
8 C -0.414122
9 H 0.218642
10 H 0.214440
11 C -0.248474
12 H 0.210828
13 C -0.414302
14 H 0.218556
15 H 0.214401
16 H 0.210793
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.018688
4 C -0.037630
5 C 0.018971
8 C 0.018961
11 C -0.037645
13 C 0.018655
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 594.9541
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0002 Y= 0.0013 Z= -0.0001 Tot= 0.0014
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -43.9704 YY= -35.6221 ZZ= -36.6064
XY= -0.0011 XZ= 1.9065 YZ= 0.0003
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.2375 YY= 3.1109 ZZ= 2.1266
XY= -0.0011 XZ= 1.9065 YZ= 0.0003
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0135 YYY= 0.0439 ZZZ= -0.0004 XYY= 0.0003
XXY= -0.0351 XXZ= 0.0107 XZZ= -0.0040 YZZ= 0.0006
YYZ= -0.0014 XYZ= 0.0085
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -442.3700 YYYY= -307.7474 ZZZZ= -87.0927 XXXY= -0.0081
XXXZ= 13.5839 YYYX= -0.0029 YYYZ= 0.0016 ZZZX= 2.5988
ZZZY= 0.0007 XXYY= -116.4674 XXZZ= -78.8196 YYZZ= -68.7594
XXYZ= 0.0014 YYXZ= 4.1354 ZZXY= -0.0007
N-N= 2.276760470454D+02 E-N=-9.936242445110D+02 KE= 2.311150570983D+02
1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\07-Mar-2013\0\\#
opt=modredundant hf/3-21g geom=connectivity\\Title Card Required\\0,1\
C,1.2040971428,-0.5525708974,-1.9948188102\H,1.3213702674,-1.612614179
6,-2.1119348367\H,2.0934461287,0.0244941886,-2.1681808153\C,-0.0394034
435,0.0235024815,-2.1735811599\C,-1.2082657091,-0.6725996737,-1.939807
5195\H,-1.2245097401,-1.7397047111,-2.0494601961\H,-2.1583271063,-0.18
78915038,-2.0677461787\C,-1.1520708649,-0.7532089248,0.2622608022\H,-1
.2686469211,0.3073982713,0.3741706407\H,-2.0424278143,-1.3290603489,0.
4342754893\C,0.0896516678,-1.3296029929,0.4394128085\H,0.14449441,-2.4
012143199,0.5194017511\C,1.2602375805,-0.6339229474,0.2029556151\H,1.2
774822222,0.4328697334,0.3162226703\H,2.2095022129,-1.1196359794,0.333
3177047\H,-0.0945782131,1.095219974,-2.2520850856\\Version=EM64L-G09Re
vC.01\State=1-A\HF=-231.6150965\RMSD=3.606e-09\RMSF=3.295e-03\Dipole=-
0.0005262,-0.0000165,0.0000838\Quadrupole=2.3078126,1.9215237,-4.22933
63,0.0238634,-0.1640585,0.1864836\PG=C01 [X(C6H10)]\\@
If your ship doesn't come in, swim out to it!
-- Jonathan Winters
Job cpu time: 0 days 0 hours 1 minutes 6.1 seconds.
File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 7 11:52:33 2013.