Log. File4C6H10
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73812/Gau-9428.inp -scrdir=/home/scan-user-1/run/73812/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9429.
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
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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
5-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3962523.cx1b/rwf
--------------------------------------
# opt b3lyp/6-31g(d) geom=connectivity
--------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
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;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-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;
------------
react_antici
------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.54392 0.16943 -0.52776
C 0.54392 -0.16943 0.52776
H -0.20985 -0.19891 -1.49266
H -0.6493 1.24637 -0.60372
H 0.20985 0.19891 1.49266
H 0.6493 -1.24637 0.60372
C 1.87017 0.45429 0.16916
C 2.95606 -0.21907 -0.14665
H 1.89033 1.53103 0.16487
H 3.87267 0.27433 -0.40837
H 2.97482 -1.29355 -0.15292
C -1.87017 -0.45429 -0.16916
C -2.95606 0.21907 0.14665
H -1.89033 -1.53103 -0.16487
H -3.87267 -0.27433 0.40837
H -2.97482 1.29355 0.15292
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5532 estimate D2E/DX2 !
! R2 R(1,3) 1.0855 estimate D2E/DX2 !
! R3 R(1,4) 1.0847 estimate D2E/DX2 !
! R4 R(1,12) 1.5088 estimate D2E/DX2 !
! R5 R(2,5) 1.0855 estimate D2E/DX2 !
! R6 R(2,6) 1.0847 estimate D2E/DX2 !
! R7 R(2,7) 1.5088 estimate D2E/DX2 !
! R8 R(7,8) 1.3162 estimate D2E/DX2 !
! R9 R(7,9) 1.0769 estimate D2E/DX2 !
! R10 R(8,10) 1.0734 estimate D2E/DX2 !
! R11 R(8,11) 1.0747 estimate D2E/DX2 !
! R12 R(12,13) 1.3162 estimate D2E/DX2 !
! R13 R(12,14) 1.0769 estimate D2E/DX2 !
! R14 R(13,15) 1.0734 estimate D2E/DX2 !
! R15 R(13,16) 1.0747 estimate D2E/DX2 !
! A1 A(2,1,3) 108.3307 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4042 estimate D2E/DX2 !
! A3 A(2,1,12) 111.3427 estimate D2E/DX2 !
! A4 A(3,1,4) 107.7302 estimate D2E/DX2 !
! A5 A(3,1,12) 109.9689 estimate D2E/DX2 !
! A6 A(4,1,12) 109.9779 estimate D2E/DX2 !
! A7 A(1,2,5) 108.3307 estimate D2E/DX2 !
! A8 A(1,2,6) 109.4042 estimate D2E/DX2 !
! A9 A(1,2,7) 111.3427 estimate D2E/DX2 !
! A10 A(5,2,6) 107.7302 estimate D2E/DX2 !
! A11 A(5,2,7) 109.9689 estimate D2E/DX2 !
! A12 A(6,2,7) 109.9779 estimate D2E/DX2 !
! A13 A(2,7,8) 124.8019 estimate D2E/DX2 !
! A14 A(2,7,9) 115.5122 estimate D2E/DX2 !
! A15 A(8,7,9) 119.6774 estimate D2E/DX2 !
! A16 A(7,8,10) 121.8623 estimate D2E/DX2 !
! A17 A(7,8,11) 121.8246 estimate D2E/DX2 !
! A18 A(10,8,11) 116.3127 estimate D2E/DX2 !
! A19 A(1,12,13) 124.8019 estimate D2E/DX2 !
! A20 A(1,12,14) 115.5122 estimate D2E/DX2 !
! A21 A(13,12,14) 119.6774 estimate D2E/DX2 !
! A22 A(12,13,15) 121.8623 estimate D2E/DX2 !
! A23 A(12,13,16) 121.8246 estimate D2E/DX2 !
! A24 A(15,13,16) 116.3127 estimate D2E/DX2 !
! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 !
! D2 D(3,1,2,6) -62.8169 estimate D2E/DX2 !
! D3 D(3,1,2,7) 58.9549 estimate D2E/DX2 !
! D4 D(4,1,2,5) 62.8169 estimate D2E/DX2 !
! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 !
! D6 D(4,1,2,7) -58.2282 estimate D2E/DX2 !
! D7 D(12,1,2,5) -58.9549 estimate D2E/DX2 !
! D8 D(12,1,2,6) 58.2282 estimate D2E/DX2 !
! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 !
! D10 D(2,1,12,13) 114.626 estimate D2E/DX2 !
! D11 D(2,1,12,14) -64.3042 estimate D2E/DX2 !
! D12 D(3,1,12,13) -125.2923 estimate D2E/DX2 !
! D13 D(3,1,12,14) 55.7775 estimate D2E/DX2 !
! D14 D(4,1,12,13) -6.8122 estimate D2E/DX2 !
! D15 D(4,1,12,14) 174.2577 estimate D2E/DX2 !
! D16 D(1,2,7,8) -114.6261 estimate D2E/DX2 !
! D17 D(1,2,7,9) 64.3042 estimate D2E/DX2 !
! D18 D(5,2,7,8) 125.2922 estimate D2E/DX2 !
! D19 D(5,2,7,9) -55.7775 estimate D2E/DX2 !
! D20 D(6,2,7,8) 6.8121 estimate D2E/DX2 !
! D21 D(6,2,7,9) -174.2577 estimate D2E/DX2 !
! D22 D(2,7,8,10) 179.0888 estimate D2E/DX2 !
! D23 D(2,7,8,11) -1.1544 estimate D2E/DX2 !
! D24 D(9,7,8,10) 0.2 estimate D2E/DX2 !
! D25 D(9,7,8,11) 179.9568 estimate D2E/DX2 !
! D26 D(1,12,13,15) -179.0889 estimate D2E/DX2 !
! D27 D(1,12,13,16) 1.1545 estimate D2E/DX2 !
! D28 D(14,12,13,15) -0.2002 estimate D2E/DX2 !
! D29 D(14,12,13,16) -179.9567 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.543920 0.169428 -0.527757
2 6 0 0.543920 -0.169428 0.527757
3 1 0 -0.209849 -0.198908 -1.492656
4 1 0 -0.649299 1.246365 -0.603716
5 1 0 0.209849 0.198908 1.492656
6 1 0 0.649299 -1.246365 0.603716
7 6 0 1.870168 0.454291 0.169159
8 6 0 2.956062 -0.219074 -0.146646
9 1 0 1.890325 1.531032 0.164872
10 1 0 3.872670 0.274326 -0.408369
11 1 0 2.974818 -1.293553 -0.152921
12 6 0 -1.870168 -0.454291 -0.169159
13 6 0 -2.956062 0.219074 0.146647
14 1 0 -1.890325 -1.531032 -0.164872
15 1 0 -3.872670 -0.274326 0.408369
16 1 0 -2.974818 1.293553 0.152921
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553167 0.000000
3 H 1.085498 2.156642 0.000000
4 H 1.084743 2.169902 1.752753 0.000000
5 H 2.156642 1.085498 3.040804 2.496012 0.000000
6 H 2.169902 1.084743 2.496012 3.059077 1.752753
7 C 2.528766 1.508825 2.741308 2.751805 2.138580
8 C 3.542041 2.505137 3.440224 3.918552 3.225478
9 H 2.873891 2.199103 3.186036 2.668605 2.522214
10 H 4.419448 3.486234 4.250481 4.629387 4.127450
11 H 3.829143 2.763376 3.624257 4.448441 3.546888
12 C 1.508825 2.528766 2.138580 2.138128 2.741308
13 C 2.505138 3.542041 3.225478 2.634298 3.440224
14 H 2.199103 2.873891 2.522214 3.073543 3.186036
15 H 3.486234 4.419448 4.127450 3.704988 4.250481
16 H 2.763376 3.829143 3.546888 2.445969 3.624257
6 7 8 9 10
6 H 0.000000
7 C 2.138128 0.000000
8 C 2.634298 1.316176 0.000000
9 H 3.073543 1.076938 2.072609 0.000000
10 H 3.704988 2.091875 1.073365 2.416114 0.000000
11 H 2.445969 2.092593 1.074661 3.042269 1.824729
12 C 2.751805 3.863948 4.832011 4.265488 5.793815
13 C 3.918552 4.832011 5.935588 5.020860 6.851473
14 H 2.668605 4.265488 5.020860 4.876298 6.044065
15 H 4.629387 5.793815 6.851472 6.044065 7.807584
16 H 4.448441 4.917165 6.128060 4.870950 6.945643
11 12 13 14 15
11 H 0.000000
12 C 4.917165 0.000000
13 C 6.128060 1.316176 0.000000
14 H 4.870950 1.076938 2.072610 0.000000
15 H 6.945643 2.091875 1.073365 2.416114 0.000000
16 H 6.494985 2.092593 1.074661 3.042269 1.824729
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.543920 0.169428 -0.527757
2 6 0 0.543920 -0.169428 0.527757
3 1 0 -0.209849 -0.198908 -1.492656
4 1 0 -0.649299 1.246365 -0.603716
5 1 0 0.209849 0.198908 1.492656
6 1 0 0.649299 -1.246365 0.603716
7 6 0 1.870168 0.454291 0.169159
8 6 0 2.956062 -0.219074 -0.146646
9 1 0 1.890325 1.531032 0.164872
10 1 0 3.872670 0.274326 -0.408369
11 1 0 2.974818 -1.293553 -0.152921
12 6 0 -1.870168 -0.454291 -0.169159
13 6 0 -2.956062 0.219074 0.146646
14 1 0 -1.890325 -1.531032 -0.164872
15 1 0 -3.872670 -0.274326 0.408369
16 1 0 -2.974818 1.293553 0.152921
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8982975 1.3639930 1.3467953
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0951745418 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
The electronic state of the initial guess is 1-AG.
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=19759383.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.609545799 A.U. after 13 cycles
Convg = 0.2464D-08 -V/T = 2.0091
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029
Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161
Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102
Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134
Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776
Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258
Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235
Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579
Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039
Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611
Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096
Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746
Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482
Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373
Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811
Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915
Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071
Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945
Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395
Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583
Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303
Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378
Alpha virt. eigenvalues -- 4.40026 4.51772
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.051669 0.355103 0.364655 0.369319 -0.043131 -0.038286
2 C 0.355103 5.051669 -0.043131 -0.038286 0.364655 0.369319
3 H 0.364655 -0.043131 0.592129 -0.035763 0.006383 -0.004709
4 H 0.369319 -0.038286 -0.035763 0.594811 -0.004709 0.005532
5 H -0.043131 0.364655 0.006383 -0.004709 0.592129 -0.035763
6 H -0.038286 0.369319 -0.004709 0.005532 -0.035763 0.594811
7 C -0.043176 0.389229 0.000366 -0.002156 -0.031333 -0.037320
8 C -0.002439 -0.032594 0.002034 0.000078 0.001495 -0.007225
9 H -0.001890 -0.057376 -0.000183 0.003950 -0.002380 0.005548
10 H -0.000113 0.005341 -0.000066 0.000005 -0.000224 0.000047
11 H 0.000233 -0.013611 0.000101 0.000025 0.000174 0.007238
12 C 0.389229 -0.043176 -0.031333 -0.037320 0.000366 -0.002156
13 C -0.032594 -0.002439 0.001495 -0.007225 0.002034 0.000078
14 H -0.057376 -0.001890 -0.002380 0.005548 -0.000183 0.003950
15 H 0.005341 -0.000113 -0.000224 0.000047 -0.000066 0.000005
16 H -0.013611 0.000233 0.000174 0.007238 0.000101 0.000025
7 8 9 10 11 12
1 C -0.043176 -0.002439 -0.001890 -0.000113 0.000233 0.389229
2 C 0.389229 -0.032594 -0.057376 0.005341 -0.013611 -0.043176
3 H 0.000366 0.002034 -0.000183 -0.000066 0.000101 -0.031333
4 H -0.002156 0.000078 0.003950 0.000005 0.000025 -0.037320
5 H -0.031333 0.001495 -0.002380 -0.000224 0.000174 0.000366
6 H -0.037320 -0.007225 0.005548 0.000047 0.007238 -0.002156
7 C 4.758325 0.696086 0.368943 -0.024946 -0.035493 0.004243
8 C 0.696086 4.993767 -0.049090 0.366700 0.370525 -0.000024
9 H 0.368943 -0.049090 0.610570 -0.008985 0.006650 0.000007
10 H -0.024946 0.366700 -0.008985 0.570556 -0.045744 0.000002
11 H -0.035493 0.370525 0.006650 -0.045744 0.575943 -0.000013
12 C 0.004243 -0.000024 0.000007 0.000002 -0.000013 4.758325
13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696086
14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368943
15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024946
16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035493
13 14 15 16
1 C -0.032594 -0.057376 0.005341 -0.013611
2 C -0.002439 -0.001890 -0.000113 0.000233
3 H 0.001495 -0.002380 -0.000224 0.000174
4 H -0.007225 0.005548 0.000047 0.007238
5 H 0.002034 -0.000183 -0.000066 0.000101
6 H 0.000078 0.003950 0.000005 0.000025
7 C -0.000024 0.000007 0.000002 -0.000013
8 C -0.000002 0.000001 0.000000 0.000000
9 H 0.000001 0.000006 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.696086 0.368943 -0.024946 -0.035493
13 C 4.993767 -0.049090 0.366700 0.370525
14 H -0.049090 0.610570 -0.008985 0.006650
15 H 0.366700 -0.008985 0.570556 -0.045744
16 H 0.370525 0.006650 -0.045744 0.575943
Mulliken atomic charges:
1
1 C -0.302931
2 C -0.302931
3 H 0.150453
4 H 0.138905
5 H 0.150453
6 H 0.138905
7 C -0.042741
8 C -0.339312
9 H 0.124229
10 H 0.137427
11 H 0.133970
12 C -0.042741
13 C -0.339312
14 H 0.124229
15 H 0.137427
16 H 0.133970
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.013573
2 C -0.013573
7 C 0.081488
8 C -0.067915
12 C 0.081488
13 C -0.067915
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 908.1215
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.4347 YY= -35.6250 ZZ= -40.3337
XY= 0.1189 XZ= -1.2055 YZ= 0.2582
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3036 YY= 2.5061 ZZ= -2.2025
XY= 0.1189 XZ= -1.2055 YZ= 0.2582
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1014.8666 YYYY= -98.7775 ZZZZ= -86.3743 XXXY= 6.2773
XXXZ= -27.8164 YYYX= -0.9403 YYYZ= 0.2211 ZZZX= 0.1011
ZZZY= 1.1452 XXYY= -182.6114 XXZZ= -209.6395 YYZZ= -33.1685
XXYZ= -1.1904 YYXZ= -0.2525 ZZXY= 0.1637
N-N= 2.130951745418D+02 E-N=-9.683908224271D+02 KE= 2.325010447812D+02
Symmetry AG KE= 1.178142094024D+02
Symmetry AU KE= 1.146868353788D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003496465 -0.008569048 0.012597176
2 6 0.003496465 0.008569048 -0.012597176
3 1 0.002864038 -0.002108600 -0.007794110
4 1 -0.000988004 0.008112454 -0.001390139
5 1 -0.002864038 0.002108600 0.007794110
6 1 0.000988004 -0.008112454 0.001390139
7 6 -0.018969410 -0.001608906 0.007118038
8 6 0.010346454 -0.004719647 -0.002880666
9 1 0.000412409 0.010234739 -0.000323073
10 1 0.008676716 0.004417008 -0.002548448
11 1 0.000119344 -0.010003805 0.000000912
12 6 0.018969410 0.001608906 -0.007118038
13 6 -0.010346454 0.004719647 0.002880666
14 1 -0.000412409 -0.010234739 0.000323073
15 1 -0.008676716 -0.004417008 0.002548448
16 1 -0.000119344 0.010003805 -0.000000912
-------------------------------------------------------------------
Cartesian Forces: Max 0.018969410 RMS 0.007198324
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022370053 RMS 0.005331854
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716
Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207
Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091
Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958
Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469
Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367
Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808
Eigenvalues --- 0.62894 0.62894
RFO step: Lambda=-4.26750009D-03 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02351784 RMS(Int)= 0.00008667
Iteration 2 RMS(Cart)= 0.00008914 RMS(Int)= 0.00001695
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695
ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488
R2 2.05129 0.00852 0.00000 0.02384 0.02384 2.07513
R3 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287
R4 2.85127 -0.00050 0.00000 -0.00157 -0.00157 2.84970
R5 2.05129 0.00852 0.00000 0.02384 0.02384 2.07513
R6 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287
R7 2.85127 -0.00050 0.00000 -0.00157 -0.00157 2.84970
R8 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254
R9 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296
R10 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539
R11 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780
R12 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254
R13 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296
R14 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539
R15 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780
A1 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586
A2 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165
A3 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958
A4 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048
A5 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895
A6 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500
A7 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586
A8 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165
A9 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958
A10 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048
A11 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895
A12 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500
A13 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531
A14 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428
A15 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340
A16 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912
A17 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471
A18 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936
A19 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531
A20 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428
A21 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340
A22 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912
A23 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471
A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955
D3 1.02896 -0.00052 0.00000 -0.00652 -0.00650 1.02246
D4 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.01627 0.00031 0.00000 0.00666 0.00669 -1.00958
D7 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246
D8 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958
D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.00060 0.00029 0.00000 0.01146 0.01144 2.01204
D11 -1.12232 0.00035 0.00000 0.01415 0.01413 -1.10819
D12 -2.18676 0.00056 0.00000 0.01569 0.01569 -2.17107
D13 0.97350 0.00062 0.00000 0.01838 0.01838 0.99188
D14 -0.11889 -0.00060 0.00000 0.00081 0.00082 -0.11807
D15 3.04137 -0.00054 0.00000 0.00350 0.00352 3.04489
D16 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204
D17 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819
D18 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107
D19 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99188
D20 0.11889 0.00060 0.00000 -0.00081 -0.00082 0.11807
D21 -3.04137 0.00054 0.00000 -0.00350 -0.00352 -3.04489
D22 3.12569 -0.00009 0.00000 -0.00311 -0.00311 3.12258
D23 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247
D24 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313
D25 3.14084 -0.00001 0.00000 0.00043 0.00043 3.14127
D26 -3.12569 0.00009 0.00000 0.00311 0.00311 -3.12258
D27 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247
D28 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313
D29 -3.14084 0.00001 0.00000 -0.00043 -0.00043 -3.14127
Item Value Threshold Converged?
Maximum Force 0.022370 0.000450 NO
RMS Force 0.005332 0.000300 NO
Maximum Displacement 0.078400 0.001800 NO
RMS Displacement 0.023482 0.001200 NO
Predicted change in Energy=-2.160689D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.551175 0.168518 -0.520399
2 6 0 0.551175 -0.168518 0.520399
3 1 0 -0.216042 -0.195110 -1.500862
4 1 0 -0.660829 1.257109 -0.598921
5 1 0 0.216042 0.195110 1.500862
6 1 0 0.660829 -1.257109 0.598921
7 6 0 1.879315 0.452593 0.167815
8 6 0 2.986476 -0.224117 -0.145457
9 1 0 1.898264 1.544058 0.158487
10 1 0 3.914157 0.278951 -0.408791
11 1 0 3.010906 -1.312779 -0.148193
12 6 0 -1.879315 -0.452593 -0.167815
13 6 0 -2.986476 0.224117 0.145457
14 1 0 -1.898264 -1.544058 -0.158487
15 1 0 -3.914157 -0.278951 0.408792
16 1 0 -3.010906 1.312779 0.148193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553070 0.000000
3 H 1.098111 2.162134 0.000000
4 H 1.096914 2.180422 1.766430 0.000000
5 H 2.162134 1.098111 3.057665 2.511142 0.000000
6 H 2.180422 1.096914 2.511142 3.082677 1.766430
7 C 2.541971 1.507996 2.755817 2.772627 2.147042
8 C 3.579066 2.525301 3.477655 3.962637 3.249834
9 H 2.890111 2.208743 3.201318 2.684206 2.539981
10 H 4.468091 3.517567 4.298360 4.682247 4.162915
11 H 3.875719 2.794035 3.673159 4.504345 3.578321
12 C 1.507996 2.541971 2.147042 2.143279 2.755817
13 C 2.525301 3.579066 3.249834 2.651378 3.477655
14 H 2.208743 2.890111 2.539981 3.093827 3.201318
15 H 3.517567 4.468091 4.162915 3.736190 4.298360
16 H 2.794035 3.875719 3.578321 2.466606 3.673159
6 7 8 9 10
6 H 0.000000
7 C 2.143279 0.000000
8 C 2.651378 1.334871 0.000000
9 H 3.093827 1.091670 2.098340 0.000000
10 H 3.736190 2.122077 1.087666 2.446656 0.000000
11 H 2.466606 2.120589 1.088940 3.081160 1.848616
12 C 2.772627 3.880633 4.871203 4.285229 5.844446
13 C 3.962637 4.871203 5.996807 5.059950 6.923073
14 H 2.684206 4.285229 5.059950 4.904137 6.096742
15 H 4.682247 5.844446 6.923073 6.096742 7.890641
16 H 4.504345 4.965337 6.198135 4.914626 7.023926
11 12 13 14 15
11 H 0.000000
12 C 4.965337 0.000000
13 C 6.198135 1.334871 0.000000
14 H 4.914626 1.091670 2.098340 0.000000
15 H 7.023926 2.122077 1.087666 2.446656 0.000000
16 H 6.575989 2.120589 1.088940 3.081160 1.848616
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.551175 0.168518 -0.520399
2 6 0 0.551175 -0.168518 0.520399
3 1 0 -0.216042 -0.195110 -1.500862
4 1 0 -0.660829 1.257109 -0.598921
5 1 0 0.216042 0.195110 1.500862
6 1 0 0.660829 -1.257109 0.598921
7 6 0 1.879315 0.452593 0.167815
8 6 0 2.986476 -0.224117 -0.145457
9 1 0 1.898264 1.544058 0.158487
10 1 0 3.914157 0.278951 -0.408791
11 1 0 3.010906 -1.312779 -0.148193
12 6 0 -1.879315 -0.452593 -0.167815
13 6 0 -2.986476 0.224117 0.145457
14 1 0 -1.898264 -1.544058 -0.158487
15 1 0 -3.914157 -0.278951 0.408791
16 1 0 -3.010906 1.312779 0.148193
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8587195 1.3409791 1.3228933
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4216522952 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759383.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611611009 A.U. after 11 cycles
Convg = 0.1950D-08 -V/T = 2.0104
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001005481 -0.001729443 0.002999426
2 6 0.001005481 0.001729443 -0.002999426
3 1 -0.000054116 0.000281507 -0.000770521
4 1 0.000180797 0.000449811 -0.000385059
5 1 0.000054116 -0.000281507 0.000770521
6 1 -0.000180797 -0.000449811 0.000385059
7 6 -0.000933484 -0.001788621 0.000350018
8 6 -0.000556659 0.000966188 0.000251189
9 1 0.000665975 -0.000001186 -0.000371583
10 1 -0.000530942 0.000030577 0.000319129
11 1 -0.000346478 0.000285196 0.000044293
12 6 0.000933484 0.001788621 -0.000350018
13 6 0.000556659 -0.000966188 -0.000251189
14 1 -0.000665975 0.000001186 0.000371583
15 1 0.000530942 -0.000030577 -0.000319129
16 1 0.000346478 -0.000285196 -0.000044293
-------------------------------------------------------------------
Cartesian Forces: Max 0.002999426 RMS 0.000929311
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001982105 RMS 0.000582720
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01
SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3634D-01
Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714
Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090
Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09251
Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956
Eigenvalues --- 0.22001 0.22006 0.27279 0.30874 0.31469
Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367
Eigenvalues --- 0.36371 0.36647 0.36698 0.36808 0.37730
Eigenvalues --- 0.62894 0.67121
RFO step: Lambda=-9.91326444D-05 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.01793.
Iteration 1 RMS(Cart)= 0.00883988 RMS(Int)= 0.00003418
Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000286
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286
ClnCor: largest displacement from symmetrization is 9.36D-09 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935
R2 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722
R3 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459
R4 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392
R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722
R6 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459
R7 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392
R8 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017
R9 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356
R10 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457
R11 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756
R12 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017
R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356
R14 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457
R15 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756
A1 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719
A2 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203
A3 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271
A4 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517
A5 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776
A6 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623
A7 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719
A8 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203
A9 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271
A10 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517
A11 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776
A12 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623
A13 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543
A14 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897
A15 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865
A16 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803
A17 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310
A18 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204
A19 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543
A20 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897
A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865
A22 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803
A23 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310
A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493
D3 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02106
D4 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00560
D7 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106
D8 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.01204 0.00010 -0.00021 0.01760 0.01740 2.02944
D11 -1.10819 0.00005 -0.00025 0.01435 0.01409 -1.09409
D12 -2.17107 0.00036 -0.00028 0.02062 0.02034 -2.15073
D13 0.99188 0.00030 -0.00033 0.01737 0.01703 1.00892
D14 -0.11807 -0.00006 -0.00001 0.01391 0.01389 -0.10417
D15 3.04489 -0.00011 -0.00006 0.01066 0.01059 3.05548
D16 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944
D17 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409
D18 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073
D19 -0.99188 -0.00030 0.00033 -0.01737 -0.01703 -1.00892
D20 0.11807 0.00006 0.00001 -0.01391 -0.01389 0.10417
D21 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548
D22 3.12258 0.00017 0.00006 0.00588 0.00593 3.12851
D23 -0.02247 0.00008 0.00004 0.00310 0.00313 -0.01934
D24 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554
D25 3.14127 0.00001 -0.00001 -0.00038 -0.00038 3.14088
D26 -3.12258 -0.00017 -0.00006 -0.00588 -0.00593 -3.12851
D27 0.02247 -0.00008 -0.00004 -0.00310 -0.00313 0.01934
D28 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554
D29 -3.14127 -0.00001 0.00001 0.00038 0.00038 -3.14088
Item Value Threshold Converged?
Maximum Force 0.001982 0.000450 NO
RMS Force 0.000583 0.000300 NO
Maximum Displacement 0.025307 0.001800 NO
RMS Displacement 0.008841 0.001200 NO
Predicted change in Energy=-5.111757D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.553839 0.170918 -0.514574
2 6 0 0.553839 -0.170918 0.514574
3 1 0 -0.225313 -0.184688 -1.501434
4 1 0 -0.662709 1.260813 -0.588762
5 1 0 0.225313 0.184688 1.501434
6 1 0 0.662709 -1.260813 0.588762
7 6 0 1.878166 0.450626 0.161470
8 6 0 2.987600 -0.224009 -0.142767
9 1 0 1.899161 1.542291 0.145095
10 1 0 3.914817 0.281098 -0.402004
11 1 0 3.013443 -1.312510 -0.138856
12 6 0 -1.878166 -0.450626 -0.161470
13 6 0 -2.987600 0.224009 0.142767
14 1 0 -1.899161 -1.542291 -0.145095
15 1 0 -3.914817 -0.281098 0.402004
16 1 0 -3.013443 1.312510 0.138856
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.550144 0.000000
3 H 1.099217 2.161378 0.000000
4 H 1.097828 2.178805 1.764585 0.000000
5 H 2.161378 1.099217 3.058875 2.513075 0.000000
6 H 2.178805 1.097828 2.513075 3.082513 1.764585
7 C 2.539669 1.504939 2.755630 2.770433 2.144330
8 C 3.582736 2.521529 3.488600 3.965900 3.240472
9 H 2.886699 2.209410 3.194824 2.679730 2.546470
10 H 4.471431 3.512920 4.308872 4.684918 4.152687
11 H 3.881652 2.789240 3.690277 4.509822 3.564523
12 C 1.504939 2.539669 2.144330 2.142180 2.755630
13 C 2.521529 3.582736 3.240472 2.648625 3.488600
14 H 2.209410 2.886699 2.546470 3.095649 3.194824
15 H 3.512920 4.471431 4.152687 3.733003 4.308872
16 H 2.789240 3.881652 3.564523 2.461311 3.690277
6 7 8 9 10
6 H 0.000000
7 C 2.142180 0.000000
8 C 2.648625 1.333617 0.000000
9 H 3.095649 1.091990 2.094607 0.000000
10 H 3.733003 2.119950 1.087229 2.439834 0.000000
11 H 2.461311 2.118418 1.088814 3.077684 1.849677
12 C 2.770433 3.876413 4.871076 4.281810 5.843965
13 C 3.965900 4.871076 5.998771 5.061453 6.924116
14 H 2.679730 4.281810 5.061453 4.901643 6.098613
15 H 4.684918 5.843965 6.924116 6.098613 7.890858
16 H 4.509822 4.967011 6.201026 4.917980 7.025463
11 12 13 14 15
11 H 0.000000
12 C 4.967011 0.000000
13 C 6.201026 1.333617 0.000000
14 H 4.917980 1.091990 2.094607 0.000000
15 H 7.025463 2.119950 1.087229 2.439834 0.000000
16 H 6.579606 2.118418 1.088814 3.077684 1.849677
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.553839 0.170918 -0.514574
2 6 0 0.553839 -0.170918 0.514574
3 1 0 -0.225313 -0.184688 -1.501434
4 1 0 -0.662709 1.260813 -0.588762
5 1 0 0.225313 0.184688 1.501434
6 1 0 0.662709 -1.260813 0.588762
7 6 0 1.878166 0.450626 0.161470
8 6 0 2.987600 -0.224009 -0.142767
9 1 0 1.899161 1.542291 0.145095
10 1 0 3.914817 0.281098 -0.402004
11 1 0 3.013443 -1.312510 -0.138856
12 6 0 -1.878166 -0.450626 -0.161470
13 6 0 -2.987600 0.224009 0.142767
14 1 0 -1.899161 -1.542291 -0.145095
15 1 0 -3.914817 -0.281098 0.402004
16 1 0 -3.013443 1.312510 0.138856
---------------------------------------------------------------------
Rotational constants (GHZ): 15.9998607 1.3411949 1.3223532
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5726004356 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759383.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611678662 A.U. after 9 cycles
Convg = 0.7439D-08 -V/T = 2.0103
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000106066 -0.000552144 0.000967967
2 6 0.000106066 0.000552144 -0.000967967
3 1 -0.000048690 0.000185069 -0.000194270
4 1 0.000020063 -0.000014501 -0.000096440
5 1 0.000048690 -0.000185069 0.000194270
6 1 -0.000020063 0.000014501 0.000096440
7 6 -0.000279160 -0.000291544 0.000185613
8 6 0.000272222 0.000059636 0.000123825
9 1 0.000113779 -0.000137570 -0.000179292
10 1 -0.000232411 -0.000051069 0.000103759
11 1 -0.000070883 0.000191703 -0.000049471
12 6 0.000279160 0.000291544 -0.000185613
13 6 -0.000272222 -0.000059636 -0.000123825
14 1 -0.000113779 0.000137570 0.000179292
15 1 0.000232411 0.000051069 -0.000103759
16 1 0.000070883 -0.000191703 0.000049471
-------------------------------------------------------------------
Cartesian Forces: Max 0.000967967 RMS 0.000274116
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000416953 RMS 0.000141952
Search for a local minimum.
Step number 3 out of a maximum of 78
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 1 2 3
DE= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00
SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6565D-01 1.7844D-01
Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01
ITU= 1 1 0
Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707
Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060
Eigenvalues --- 0.04060 0.04986 0.05406 0.09165 0.09291
Eigenvalues --- 0.12813 0.12878 0.15564 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16032 0.21277 0.21948
Eigenvalues --- 0.22000 0.22038 0.27104 0.31469 0.31901
Eigenvalues --- 0.35063 0.35338 0.35427 0.35487 0.36367
Eigenvalues --- 0.36433 0.36647 0.36713 0.36808 0.37343
Eigenvalues --- 0.62894 0.68140
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-4.72947716D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.50664 -0.50664
Iteration 1 RMS(Cart)= 0.01142013 RMS(Int)= 0.00004638
Iteration 2 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000294
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294
ClnCor: largest displacement from symmetrization is 9.02D-09 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621
R2 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824
R3 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507
R4 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156
R5 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824
R6 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507
R7 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156
R8 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983
R9 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343
R10 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374
R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704
R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983
R13 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343
R14 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374
R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704
A1 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769
A2 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259
A3 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644
A4 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114
A5 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704
A6 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579
A7 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769
A8 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259
A9 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644
A10 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114
A11 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704
A12 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579
A13 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656
A14 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071
A15 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580
A16 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730
A17 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265
A18 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323
A19 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656
A20 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071
A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580
A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730
A23 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265
A24 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915
D3 1.02106 -0.00006 -0.00071 -0.00111 -0.00183 1.01923
D4 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.00560 0.00006 0.00201 0.00038 0.00240 -1.00321
D7 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923
D8 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321
D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.02944 0.00009 0.00881 0.01267 0.02149 2.05093
D11 -1.09409 0.00007 0.00714 0.01238 0.01952 -1.07457
D12 -2.15073 0.00019 0.01030 0.01380 0.02411 -2.12663
D13 1.00892 0.00018 0.00863 0.01351 0.02214 1.03105
D14 -0.10417 -0.00002 0.00704 0.01148 0.01852 -0.08565
D15 3.05548 -0.00004 0.00536 0.01119 0.01655 3.07203
D16 -2.02944 -0.00009 -0.00881 -0.01267 -0.02149 -2.05093
D17 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457
D18 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663
D19 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105
D20 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565
D21 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203
D22 3.12851 0.00004 0.00300 -0.00002 0.00298 3.13149
D23 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539
D24 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645
D25 3.14088 0.00005 -0.00019 0.00207 0.00188 -3.14043
D26 -3.12851 -0.00004 -0.00300 0.00002 -0.00298 -3.13149
D27 0.01934 -0.00007 -0.00159 -0.00236 -0.00395 0.01539
D28 -0.00554 -0.00002 -0.00122 0.00031 -0.00091 -0.00645
D29 -3.14088 -0.00005 0.00019 -0.00207 -0.00188 3.14043
Item Value Threshold Converged?
Maximum Force 0.000417 0.000450 YES
RMS Force 0.000142 0.000300 YES
Maximum Displacement 0.031231 0.001800 NO
RMS Displacement 0.011412 0.001200 NO
Predicted change in Energy=-1.661377D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.557331 0.174439 -0.508332
2 6 0 0.557331 -0.174439 0.508332
3 1 0 -0.235842 -0.171554 -1.501508
4 1 0 -0.666109 1.265060 -0.575394
5 1 0 0.235842 0.171554 1.501508
6 1 0 0.666109 -1.265060 0.575394
7 6 0 1.879777 0.447729 0.154597
8 6 0 2.993430 -0.224576 -0.138375
9 1 0 1.899277 1.539163 0.128568
10 1 0 3.919334 0.282830 -0.395983
11 1 0 3.022877 -1.312654 -0.126966
12 6 0 -1.879777 -0.447729 -0.154596
13 6 0 -2.993430 0.224576 0.138375
14 1 0 -1.899277 -1.539163 -0.128568
15 1 0 -3.919334 -0.282830 0.395983
16 1 0 -3.022877 1.312654 0.126966
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548481 0.000000
3 H 1.099757 2.160692 0.000000
4 H 1.098082 2.177941 1.762577 0.000000
5 H 2.160692 1.099757 3.059137 2.514517 0.000000
6 H 2.177941 1.098082 2.514517 3.082308 1.762577
7 C 2.540404 1.503691 2.757179 2.771723 2.143120
8 C 3.592212 2.520977 3.505587 3.975202 3.232712
9 H 2.881498 2.209405 3.184719 2.674304 2.553886
10 H 4.479386 3.511402 4.323672 4.692894 4.144993
11 H 3.895481 2.788916 3.716279 4.522645 3.552796
12 C 1.503691 2.540404 2.143120 2.140959 2.757179
13 C 2.520977 3.592212 3.232712 2.647356 3.505587
14 H 2.209405 2.881498 2.553886 3.095807 3.184719
15 H 3.511402 4.479386 4.144993 3.731355 4.323672
16 H 2.788916 3.895481 3.552796 2.459660 3.716279
6 7 8 9 10
6 H 0.000000
7 C 2.140959 0.000000
8 C 2.647356 1.333436 0.000000
9 H 3.095807 1.091918 2.092655 0.000000
10 H 3.731355 2.118991 1.086794 2.436012 0.000000
11 H 2.459660 2.117759 1.088536 3.075814 1.849750
12 C 2.771723 3.877072 4.878340 4.278921 5.849929
13 C 3.975202 4.878340 6.010060 5.066243 6.933631
14 H 2.674304 4.278921 5.066243 4.896041 6.103065
15 H 4.692894 5.849929 6.933631 6.103065 7.898854
16 H 4.522645 4.978440 6.215258 4.927363 7.037635
11 12 13 14 15
11 H 0.000000
12 C 4.978440 0.000000
13 C 6.215258 1.333436 0.000000
14 H 4.927363 1.091918 2.092655 0.000000
15 H 7.037635 2.118991 1.086794 2.436012 0.000000
16 H 6.596049 2.117759 1.088536 3.075814 1.849750
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.557331 0.174439 -0.508332
2 6 0 0.557331 -0.174439 0.508332
3 1 0 -0.235842 -0.171554 -1.501508
4 1 0 -0.666109 1.265060 -0.575394
5 1 0 0.235842 0.171554 1.501508
6 1 0 0.666109 -1.265060 0.575394
7 6 0 1.879777 0.447729 0.154597
8 6 0 2.993430 -0.224576 -0.138375
9 1 0 1.899277 1.539163 0.128568
10 1 0 3.919334 0.282830 -0.395983
11 1 0 3.022877 -1.312654 -0.126966
12 6 0 -1.879777 -0.447729 -0.154597
13 6 0 -2.993430 0.224576 0.138375
14 1 0 -1.899277 -1.539163 -0.128568
15 1 0 -3.919334 -0.282830 0.395983
16 1 0 -3.022877 1.312654 0.126966
---------------------------------------------------------------------
Rotational constants (GHZ): 16.1647966 1.3376969 1.3180294
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5525411385 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759383.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611698182 A.U. after 9 cycles
Convg = 0.6352D-08 -V/T = 2.0103
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000320542 0.000224858 -0.000254716
2 6 -0.000320542 -0.000224858 0.000254716
3 1 -0.000065306 0.000002316 0.000046668
4 1 -0.000021449 -0.000066912 0.000082907
5 1 0.000065306 -0.000002316 -0.000046668
6 1 0.000021449 0.000066912 -0.000082907
7 6 0.000191250 0.000246491 -0.000140596
8 6 0.000031304 -0.000151871 0.000070691
9 1 -0.000113923 -0.000030586 -0.000014552
10 1 0.000037957 0.000000645 0.000022089
11 1 0.000048369 0.000002077 -0.000031039
12 6 -0.000191250 -0.000246491 0.000140596
13 6 -0.000031304 0.000151871 -0.000070691
14 1 0.000113923 0.000030586 0.000014552
15 1 -0.000037957 -0.000000645 -0.000022089
16 1 -0.000048369 -0.000002077 0.000031039
-------------------------------------------------------------------
Cartesian Forces: Max 0.000320542 RMS 0.000129414
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000226037 RMS 0.000063361
Search for a local minimum.
Step number 4 out of a maximum of 78
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 1 2 3 4
DE= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00
SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6565D-01 2.1824D-01
Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704
Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029
Eigenvalues --- 0.04032 0.05394 0.05430 0.09182 0.09334
Eigenvalues --- 0.12841 0.12905 0.15941 0.15999 0.16000
Eigenvalues --- 0.16000 0.16003 0.16887 0.21788 0.21943
Eigenvalues --- 0.22000 0.22047 0.27152 0.31469 0.33662
Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367
Eigenvalues --- 0.36524 0.36647 0.36755 0.36808 0.37482
Eigenvalues --- 0.62894 0.69598
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-6.92645577D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.48890 0.12351
Iteration 1 RMS(Cart)= 0.00611885 RMS(Int)= 0.00001252
Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000050
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050
ClnCor: largest displacement from symmetrization is 2.61D-08 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541
R2 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832
R3 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504
R4 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176
R5 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832
R6 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504
R7 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176
R8 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995
R9 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339
R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373
R11 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699
R12 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995
R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339
R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373
R15 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699
A1 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811
A2 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288
A3 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665
A4 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101
A5 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646
A6 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557
A7 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811
A8 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288
A9 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665
A10 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101
A11 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646
A12 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557
A13 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667
A14 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043
A15 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601
A16 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698
A17 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301
A18 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319
A19 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667
A20 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043
A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601
A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698
A23 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301
A24 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892
D3 1.01923 0.00003 -0.00049 0.00079 0.00030 1.01953
D4 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315
D7 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953
D8 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315
D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.05093 0.00005 0.00570 0.00632 0.01202 2.06295
D11 -1.07457 0.00002 0.00539 0.00440 0.00979 -1.06478
D12 -2.12663 0.00004 0.00630 0.00600 0.01229 -2.11433
D13 1.03105 0.00002 0.00599 0.00408 0.01007 1.04112
D14 -0.08565 0.00006 0.00505 0.00661 0.01166 -0.07399
D15 3.07203 0.00003 0.00474 0.00470 0.00944 3.08147
D16 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295
D17 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478
D18 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433
D19 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112
D20 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399
D21 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147
D22 3.13149 0.00003 0.00036 0.00229 0.00265 3.13414
D23 -0.01539 0.00003 0.00106 0.00111 0.00217 -0.01322
D24 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681
D25 -3.14043 0.00000 0.00073 -0.00085 -0.00012 -3.14055
D26 -3.13149 -0.00003 -0.00036 -0.00229 -0.00265 -3.13414
D27 0.01539 -0.00003 -0.00106 -0.00111 -0.00217 0.01322
D28 -0.00645 -0.00001 -0.00004 -0.00033 -0.00036 -0.00681
D29 3.14043 0.00000 -0.00073 0.00085 0.00012 3.14055
Item Value Threshold Converged?
Maximum Force 0.000226 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.016147 0.001800 NO
RMS Displacement 0.006117 0.001200 NO
Predicted change in Energy=-2.461274D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.558784 0.176839 -0.505582
2 6 0 0.558784 -0.176839 0.505582
3 1 0 -0.241216 -0.165010 -1.501499
4 1 0 -0.667560 1.267732 -0.567728
5 1 0 0.241216 0.165010 1.501499
6 1 0 0.667560 -1.267732 0.567728
7 6 0 1.880517 0.446318 0.150477
8 6 0 2.996412 -0.225046 -0.136364
9 1 0 1.897747 1.537656 0.120024
10 1 0 3.922018 0.283407 -0.392938
11 1 0 3.028347 -1.312972 -0.120332
12 6 0 -1.880517 -0.446318 -0.150476
13 6 0 -2.996412 0.225046 0.136365
14 1 0 -1.897747 -1.537656 -0.120023
15 1 0 -3.922018 -0.283407 0.392939
16 1 0 -3.028347 1.312972 0.120332
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548063 0.000000
3 H 1.099800 2.160674 0.000000
4 H 1.098063 2.177774 1.762512 0.000000
5 H 2.160674 1.099800 3.059354 2.514671 0.000000
6 H 2.177774 1.098063 2.514671 3.082270 1.762512
7 C 2.540319 1.503796 2.757625 2.771866 2.142826
8 C 3.596839 2.521200 3.514175 3.979843 3.228908
9 H 2.877108 2.209292 3.178611 2.669581 2.556703
10 H 4.483484 3.511482 4.331569 4.697198 4.141402
11 H 3.903263 2.789500 3.730346 4.529893 3.547233
12 C 1.503796 2.540319 2.142826 2.140872 2.757625
13 C 2.521200 3.596839 3.228908 2.646977 3.514175
14 H 2.209292 2.877108 2.556703 3.095804 3.178611
15 H 3.511482 4.483484 4.141402 3.731006 4.331569
16 H 2.789500 3.903263 3.547233 2.459428 3.730346
6 7 8 9 10
6 H 0.000000
7 C 2.140872 0.000000
8 C 2.646977 1.333502 0.000000
9 H 3.095804 1.091898 2.092825 0.000000
10 H 3.731006 2.118859 1.086785 2.435968 0.000000
11 H 2.459428 2.118007 1.088513 3.076053 1.849699
12 C 2.771866 3.877209 4.881967 4.276050 5.853264
13 C 3.979843 4.881967 6.015887 5.067150 6.938893
14 H 2.669581 4.276050 5.067150 4.890904 6.104131
15 H 4.697198 5.853264 6.938893 6.104131 7.903655
16 H 4.529893 4.984871 6.223271 4.931216 7.044928
11 12 13 14 15
11 H 0.000000
12 C 4.984871 0.000000
13 C 6.223271 1.333502 0.000000
14 H 4.931216 1.091898 2.092825 0.000000
15 H 7.044928 2.118859 1.086785 2.435968 0.000000
16 H 6.605834 2.118007 1.088513 3.076053 1.849699
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.558784 0.176839 -0.505582
2 6 0 0.558784 -0.176839 0.505582
3 1 0 -0.241216 -0.165010 -1.501499
4 1 0 -0.667560 1.267732 -0.567728
5 1 0 0.241216 0.165010 1.501499
6 1 0 0.667560 -1.267732 0.567728
7 6 0 1.880517 0.446318 0.150477
8 6 0 2.996412 -0.225046 -0.136365
9 1 0 1.897747 1.537656 0.120023
10 1 0 3.922018 0.283407 -0.392938
11 1 0 3.028347 -1.312972 -0.120332
12 6 0 -1.880517 -0.446318 -0.150477
13 6 0 -2.996412 0.225046 0.136365
14 1 0 -1.897747 -1.537656 -0.120023
15 1 0 -3.922018 -0.283407 0.392938
16 1 0 -3.028347 1.312972 0.120332
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2389440 1.3359606 1.3158091
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5195887383 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
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=19759383.
SCF Done: E(RB3LYP) = -234.611701871 A.U. after 8 cycles
Convg = 0.5088D-08 -V/T = 2.0103
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000178194 0.000188111 -0.000227003
2 6 -0.000178194 -0.000188111 0.000227003
3 1 -0.000031190 -0.000014225 0.000053990
4 1 -0.000014435 -0.000051529 0.000060547
5 1 0.000031190 0.000014225 -0.000053990
6 1 0.000014435 0.000051529 -0.000060547
7 6 0.000225502 0.000129294 -0.000048804
8 6 -0.000029434 -0.000046780 0.000065799
9 1 -0.000081384 -0.000015504 -0.000004380
10 1 0.000043011 -0.000005971 -0.000021398
11 1 0.000024838 -0.000004791 -0.000021236
12 6 -0.000225502 -0.000129294 0.000048804
13 6 0.000029434 0.000046780 -0.000065799
14 1 0.000081384 0.000015504 0.000004380
15 1 -0.000043011 0.000005971 0.000021398
16 1 -0.000024838 0.000004791 0.000021236
-------------------------------------------------------------------
Cartesian Forces: Max 0.000227003 RMS 0.000095075
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000195631 RMS 0.000046455
Search for a local minimum.
Step number 5 out of a maximum of 78
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 1 2 3 4 5
DE= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00
SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6565D-01 1.1474D-01
Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748
Eigenvalues --- 0.03142 0.03198 0.03198 0.03294 0.04027
Eigenvalues --- 0.04029 0.05334 0.05392 0.09194 0.09337
Eigenvalues --- 0.12843 0.12903 0.15975 0.15999 0.16000
Eigenvalues --- 0.16000 0.16024 0.16174 0.21762 0.21943
Eigenvalues --- 0.22000 0.22074 0.27491 0.31469 0.32538
Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367
Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814
Eigenvalues --- 0.62894 0.68556
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
RFO step: Lambda=-3.26533135D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.50861 -0.46040 -0.15745 0.10923
Iteration 1 RMS(Cart)= 0.00309840 RMS(Int)= 0.00000345
Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000080
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080
ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557
R2 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817
R3 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486
R4 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251
R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817
R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486
R7 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251
R8 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998
R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333
R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384
R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698
R12 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998
R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333
R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384
R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698
A1 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827
A2 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298
A3 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650
A4 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157
A5 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604
A6 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536
A7 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827
A8 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298
A9 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650
A10 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157
A11 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604
A12 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536
A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666
A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982
A15 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662
A16 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704
A17 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322
A18 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292
A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666
A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982
A21 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662
A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704
A23 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322
A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810
D3 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005
D4 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.00315 -0.00002 -0.00029 -0.00001 -0.00030 -1.00345
D7 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005
D8 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345
D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.06295 0.00001 0.00525 0.00050 0.00575 2.06870
D11 -1.06478 0.00002 0.00438 0.00140 0.00578 -1.05900
D12 -2.11433 0.00000 0.00519 0.00036 0.00555 -2.10878
D13 1.04112 0.00001 0.00433 0.00126 0.00559 1.04671
D14 -0.07399 0.00002 0.00531 0.00057 0.00587 -0.06812
D15 3.08147 0.00003 0.00444 0.00147 0.00591 3.08738
D16 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870
D17 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900
D18 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878
D19 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671
D20 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812
D21 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738
D22 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398
D23 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246
D24 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671
D25 -3.14055 0.00002 0.00007 0.00074 0.00081 -3.13974
D26 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398
D27 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246
D28 -0.00681 0.00001 0.00003 0.00007 0.00011 -0.00671
D29 3.14055 -0.00002 -0.00007 -0.00074 -0.00081 3.13974
Item Value Threshold Converged?
Maximum Force 0.000196 0.000450 YES
RMS Force 0.000046 0.000300 YES
Maximum Displacement 0.008172 0.001800 NO
RMS Displacement 0.003098 0.001200 NO
Predicted change in Energy=-7.581588D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135031
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392207
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548143 0.000000
3 H 1.099721 2.160807 0.000000
4 H 1.097967 2.177847 1.762742 0.000000
5 H 2.160807 1.099721 3.059444 2.514560 0.000000
6 H 2.177847 1.097967 2.514560 3.082263 1.762742
7 C 2.540584 1.504192 2.758125 2.772202 2.142809
8 C 3.599290 2.521568 3.518495 3.982289 3.227245
9 H 2.874358 2.209212 3.174991 2.666620 2.558066
10 H 4.485443 3.511950 4.335062 4.699330 4.140285
11 H 3.907326 2.789978 3.737367 4.533641 3.544713
12 C 1.504192 2.540584 2.142809 2.140994 2.758125
13 C 2.521568 3.599290 3.227245 2.646955 3.518495
14 H 2.209212 2.874358 2.558066 3.095721 3.174991
15 H 3.511950 4.485443 4.140285 3.731098 4.335062
16 H 2.789978 3.907326 3.544713 2.459486 3.737367
6 7 8 9 10
6 H 0.000000
7 C 2.140994 0.000000
8 C 2.646955 1.333516 0.000000
9 H 3.095721 1.091866 2.093183 0.000000
10 H 3.731098 2.118958 1.086846 2.436631 0.000000
11 H 2.459486 2.118140 1.088507 3.076376 1.849593
12 C 2.772202 3.877831 4.884193 4.274434 5.855205
13 C 3.982289 4.884193 6.019107 5.067305 6.941773
14 H 2.666620 4.274434 5.067305 4.887571 6.104230
15 H 4.699330 5.855205 6.941773 6.104230 7.906278
16 H 4.533641 4.988494 6.227582 4.932838 7.048860
11 12 13 14 15
11 H 0.000000
12 C 4.988494 0.000000
13 C 6.227582 1.333516 0.000000
14 H 4.932838 1.091866 2.093183 0.000000
15 H 7.048860 2.118958 1.086846 2.436631 0.000000
16 H 6.611021 2.118140 1.088507 3.076376 1.849593
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135032
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392206
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2705822 1.3349191 1.3145437
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of AG symmetry.
There are 55 symmetry adapted basis functions of AU symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4885459653 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 55 55
NBsUse= 110 1.00D-06 NBFU= 55 55
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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
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=19759383.
SCF Done: E(RB3LYP) = -234.611702734 A.U. after 7 cycles
Convg = 0.7808D-08 -V/T = 2.0103
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012820 0.000015046 -0.000036161
2 6 -0.000012820 -0.000015046 0.000036161
3 1 0.000008722 0.000003646 0.000002366
4 1 -0.000001159 -0.000003923 0.000008704
5 1 -0.000008722 -0.000003646 -0.000002366
6 1 0.000001159 0.000003923 -0.000008704
7 6 0.000018654 -0.000006630 -0.000027083
8 6 -0.000013828 0.000014247 -0.000006031
9 1 -0.000007900 0.000002357 0.000016128
10 1 0.000009160 -0.000006562 0.000009581
11 1 0.000002728 -0.000005158 0.000005325
12 6 -0.000018654 0.000006630 0.000027083
13 6 0.000013828 -0.000014247 0.000006031
14 1 0.000007900 -0.000002357 -0.000016128
15 1 -0.000009160 0.000006562 -0.000009581
16 1 -0.000002728 0.000005158 -0.000005325
-------------------------------------------------------------------
Cartesian Forces: Max 0.000036161 RMS 0.000012992
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000015504 RMS 0.000006350
Search for a local minimum.
Step number 6 out of a maximum of 78
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 1 2 3 4 5
6
DE= -8.62D-07 DEPred=-7.58D-07 R= 1.14D+00
Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01
ITU= 0 1 1 1 1 0
Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762
Eigenvalues --- 0.03141 0.03198 0.03198 0.03335 0.04029
Eigenvalues --- 0.04032 0.04847 0.05392 0.09210 0.09336
Eigenvalues --- 0.12841 0.12927 0.14652 0.15999 0.16000
Eigenvalues --- 0.16000 0.16006 0.16095 0.21596 0.21944
Eigenvalues --- 0.22000 0.22056 0.27192 0.30230 0.31469
Eigenvalues --- 0.35055 0.35338 0.35419 0.35427 0.36367
Eigenvalues --- 0.36425 0.36647 0.36709 0.36808 0.37874
Eigenvalues --- 0.62894 0.68085
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
RFO step: Lambda=-8.47074985D-09.
DidBck=F Rises=F RFO-DIIS coefs: 0.90024 0.20413 -0.13762 0.02918 0.00407
Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000012
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012
ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560
R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816
R3 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483
R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258
R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816
R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483
R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258
R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997
R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333
R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385
R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699
R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997
R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333
R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385
R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699
A1 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825
A2 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297
A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640
A4 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166
A5 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613
A6 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533
A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825
A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297
A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640
A10 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166
A11 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613
A12 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533
A13 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666
A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974
A15 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671
A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712
A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320
A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286
A19 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666
A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974
A21 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671
A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712
A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320
A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802
D3 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001
D4 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356
D7 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001
D8 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356
D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864
D11 -1.05900 0.00000 -0.00026 0.00000 -0.00027 -1.05926
D12 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887
D13 1.04671 -0.00001 -0.00031 0.00002 -0.00029 1.04642
D14 -0.06812 0.00001 -0.00004 0.00009 0.00005 -0.06807
D15 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722
D16 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864
D17 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926
D18 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887
D19 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642
D20 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807
D21 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722
D22 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419
D23 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250
D24 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671
D25 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999
D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419
D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250
D28 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671
D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999
Item Value Threshold Converged?
Maximum Force 0.000016 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000215 0.001800 YES
RMS Displacement 0.000079 0.001200 YES
Predicted change in Energy=-1.572564D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5481 -DE/DX = 0.0 !
! R2 R(1,3) 1.0997 -DE/DX = 0.0 !
! R3 R(1,4) 1.098 -DE/DX = 0.0 !
! R4 R(1,12) 1.5042 -DE/DX = 0.0 !
! R5 R(2,5) 1.0997 -DE/DX = 0.0 !
! R6 R(2,6) 1.098 -DE/DX = 0.0 !
! R7 R(2,7) 1.5042 -DE/DX = 0.0 !
! R8 R(7,8) 1.3335 -DE/DX = 0.0 !
! R9 R(7,9) 1.0919 -DE/DX = 0.0 !
! R10 R(8,10) 1.0868 -DE/DX = 0.0 !
! R11 R(8,11) 1.0885 -DE/DX = 0.0 !
! R12 R(12,13) 1.3335 -DE/DX = 0.0 !
! R13 R(12,14) 1.0919 -DE/DX = 0.0 !
! R14 R(13,15) 1.0868 -DE/DX = 0.0 !
! R15 R(13,16) 1.0885 -DE/DX = 0.0 !
! A1 A(2,1,3) 108.19 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.6059 -DE/DX = 0.0 !
! A3 A(2,1,12) 112.6721 -DE/DX = 0.0 !
! A4 A(3,1,4) 106.6601 -DE/DX = 0.0 !
! A5 A(3,1,12) 109.7812 -DE/DX = 0.0 !
! A6 A(4,1,12) 109.7419 -DE/DX = 0.0 !
! A7 A(1,2,5) 108.19 -DE/DX = 0.0 !
! A8 A(1,2,6) 109.6059 -DE/DX = 0.0 !
! A9 A(1,2,7) 112.6721 -DE/DX = 0.0 !
! A10 A(5,2,6) 106.6601 -DE/DX = 0.0 !
! A11 A(5,2,7) 109.7812 -DE/DX = 0.0 !
! A12 A(6,2,7) 109.7419 -DE/DX = 0.0 !
! A13 A(2,7,8) 125.2867 -DE/DX = 0.0 !
! A14 A(2,7,9) 115.7269 -DE/DX = 0.0 !
! A15 A(8,7,9) 118.9818 -DE/DX = 0.0 !
! A16 A(7,8,10) 121.8702 -DE/DX = 0.0 !
! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 !
! A18 A(10,8,11) 116.4776 -DE/DX = 0.0 !
! A19 A(1,12,13) 125.2867 -DE/DX = 0.0 !
! A20 A(1,12,14) 115.7269 -DE/DX = 0.0 !
! A21 A(13,12,14) 118.9818 -DE/DX = 0.0 !
! A22 A(12,13,15) 121.8702 -DE/DX = 0.0 !
! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 !
! A24 A(15,13,16) 116.4776 -DE/DX = 0.0 !
! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 !
! D2 D(3,1,2,6) -64.0624 -DE/DX = 0.0 !
! D3 D(3,1,2,7) 58.4443 -DE/DX = 0.0 !
! D4 D(4,1,2,5) 64.0624 -DE/DX = 0.0 !
! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 !
! D6 D(4,1,2,7) -57.4933 -DE/DX = 0.0 !
! D7 D(12,1,2,5) -58.4443 -DE/DX = 0.0 !
! D8 D(12,1,2,6) 57.4933 -DE/DX = 0.0 !
! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 !
! D10 D(2,1,12,13) 118.5276 -DE/DX = 0.0 !
! D11 D(2,1,12,14) -60.676 -DE/DX = 0.0 !
! D12 D(3,1,12,13) -120.8241 -DE/DX = 0.0 !
! D13 D(3,1,12,14) 59.9723 -DE/DX = 0.0 !
! D14 D(4,1,12,13) -3.9027 -DE/DX = 0.0 !
! D15 D(4,1,12,14) 176.8937 -DE/DX = 0.0 !
! D16 D(1,2,7,8) -118.5276 -DE/DX = 0.0 !
! D17 D(1,2,7,9) 60.676 -DE/DX = 0.0 !
! D18 D(5,2,7,8) 120.8241 -DE/DX = 0.0 !
! D19 D(5,2,7,9) -59.9723 -DE/DX = 0.0 !
! D20 D(6,2,7,8) 3.9027 -DE/DX = 0.0 !
! D21 D(6,2,7,9) -176.8937 -DE/DX = 0.0 !
! D22 D(2,7,8,10) 179.564 -DE/DX = 0.0 !
! D23 D(2,7,8,11) -0.7139 -DE/DX = 0.0 !
! D24 D(9,7,8,10) 0.3842 -DE/DX = 0.0 !
! D25 D(9,7,8,11) -179.8937 -DE/DX = 0.0 !
! D26 D(1,12,13,15) -179.564 -DE/DX = 0.0 !
! D27 D(1,12,13,16) 0.7139 -DE/DX = 0.0 !
! D28 D(14,12,13,15) -0.3842 -DE/DX = 0.0 !
! D29 D(14,12,13,16) 179.8937 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135031
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392207
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548143 0.000000
3 H 1.099721 2.160807 0.000000
4 H 1.097967 2.177847 1.762742 0.000000
5 H 2.160807 1.099721 3.059444 2.514560 0.000000
6 H 2.177847 1.097967 2.514560 3.082263 1.762742
7 C 2.540584 1.504192 2.758125 2.772202 2.142809
8 C 3.599290 2.521568 3.518495 3.982289 3.227245
9 H 2.874358 2.209212 3.174991 2.666620 2.558066
10 H 4.485443 3.511950 4.335062 4.699330 4.140285
11 H 3.907326 2.789978 3.737367 4.533641 3.544713
12 C 1.504192 2.540584 2.142809 2.140994 2.758125
13 C 2.521568 3.599290 3.227245 2.646955 3.518495
14 H 2.209212 2.874358 2.558066 3.095721 3.174991
15 H 3.511950 4.485443 4.140285 3.731098 4.335062
16 H 2.789978 3.907326 3.544713 2.459486 3.737367
6 7 8 9 10
6 H 0.000000
7 C 2.140994 0.000000
8 C 2.646955 1.333516 0.000000
9 H 3.095721 1.091866 2.093183 0.000000
10 H 3.731098 2.118958 1.086846 2.436631 0.000000
11 H 2.459486 2.118140 1.088507 3.076376 1.849593
12 C 2.772202 3.877831 4.884193 4.274434 5.855205
13 C 3.982289 4.884193 6.019107 5.067305 6.941773
14 H 2.666620 4.274434 5.067305 4.887571 6.104230
15 H 4.699330 5.855205 6.941773 6.104230 7.906278
16 H 4.533641 4.988494 6.227582 4.932838 7.048860
11 12 13 14 15
11 H 0.000000
12 C 4.988494 0.000000
13 C 6.227582 1.333516 0.000000
14 H 4.932838 1.091866 2.093183 0.000000
15 H 7.048860 2.118958 1.086846 2.436631 0.000000
16 H 6.611021 2.118140 1.088507 3.076376 1.849593
16
16 H 0.000000
Stoichiometry C6H10
Framework group CI[X(C6H10)]
Deg. of freedom 21
Full point group CI NOp 2
Largest Abelian subgroup CI NOp 2
Largest concise Abelian subgroup CI NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.559398 0.178244 -0.504470
2 6 0 0.559398 -0.178244 0.504470
3 1 0 -0.243606 -0.161687 -1.501520
4 1 0 -0.668190 1.269202 -0.563680
5 1 0 0.243606 0.161687 1.501520
6 1 0 0.668190 -1.269202 0.563680
7 6 0 1.881128 0.445619 0.148916
8 6 0 2.998072 -0.225257 -0.135032
9 1 0 1.896504 1.536871 0.115699
10 1 0 3.923404 0.283523 -0.392206
11 1 0 3.031256 -1.313105 -0.116808
12 6 0 -1.881128 -0.445619 -0.148916
13 6 0 -2.998072 0.225257 0.135032
14 1 0 -1.896504 -1.536871 -0.115699
15 1 0 -3.923404 -0.283523 0.392206
16 1 0 -3.031256 1.313105 0.116808
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2705822 1.3349191 1.3145437
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
(AG) (AU) (AG)
Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
(AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
(AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
(AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
(AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
(AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
(AU) (AG) (AU) (AG) (AU) (AG) (AU)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617
Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051
Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915
Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827
Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664
Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810
Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829
Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244
Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033
Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754
Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381
Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899
Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154
Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446
Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681
Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160
Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204
Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709
Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374
Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928
Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132
Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167
Alpha virt. eigenvalues -- 4.39387 4.51475
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.054573 0.351923 0.363102 0.367797 -0.043998 -0.038447
2 C 0.351923 5.054573 -0.043998 -0.038447 0.363102 0.367797
3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591
4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352
5 H -0.043998 0.363102 0.006300 -0.004591 0.596267 -0.035492
6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700
7 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936
8 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777
9 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400
10 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054
11 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090
12 C 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063
13 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082
14 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040
15 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005
16 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020
7 8 9 10 11 12
1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354
2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045
3 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383
4 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936
5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499
6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063
7 C 4.770364 0.684998 0.367102 -0.024702 -0.035273 0.003961
8 C 0.684998 5.007037 -0.047489 0.365378 0.368722 -0.000045
9 H 0.367102 -0.047489 0.610139 -0.008201 0.006120 0.000030
10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002
11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008
12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770364
13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998
14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102
15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702
16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273
13 14 15 16
1 C -0.032351 -0.056889 0.004904 -0.012410
2 C -0.001603 -0.002103 -0.000103 0.000191
3 H 0.000825 -0.001959 -0.000207 0.000154
4 H -0.006777 0.005400 0.000054 0.007090
5 H 0.001655 -0.000168 -0.000051 0.000066
6 H 0.000082 0.004040 0.000005 0.000020
7 C -0.000045 0.000030 0.000002 -0.000008
8 C -0.000001 0.000000 0.000000 0.000000
9 H 0.000000 0.000006 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.684998 0.367102 -0.024702 -0.035273
13 C 5.007037 -0.047489 0.365378 0.368722
14 H -0.047489 0.610139 -0.008201 0.006120
15 H 0.365378 -0.008201 0.568443 -0.043775
16 H 0.368722 0.006120 -0.043775 0.574895
Mulliken atomic charges:
1
1 C -0.301896
2 C -0.301896
3 H 0.149982
4 H 0.137767
5 H 0.149982
6 H 0.137767
7 C -0.041853
8 C -0.340432
9 H 0.123974
10 H 0.138252
11 H 0.134207
12 C -0.041853
13 C -0.340432
14 H 0.123974
15 H 0.138252
16 H 0.134207
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.014148
2 C -0.014148
7 C 0.082121
8 C -0.067973
12 C 0.082121
13 C -0.067973
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 926.1823
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.3818 YY= -35.7635 ZZ= -40.5730
XY= 0.0851 XZ= -1.1519 YZ= 0.1010
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1424 YY= 2.4759 ZZ= -2.3335
XY= 0.0851 XZ= -1.1519 YZ= 0.1010
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1038.2671 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= 8.1721
XXXZ= -27.9317 YYYX= 0.5174 YYYZ= 0.9527 ZZZX= 0.2332
ZZZY= 2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399
XXYZ= -1.7506 YYXZ= -0.3394 ZZXY= 0.8867
N-N= 2.114885459653D+02 E-N=-9.649437534104D+02 KE= 2.322230917405D+02
Symmetry AG KE= 1.176805830898D+02
Symmetry AU KE= 1.145425086506D+02
1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\05-Mar-201
3\0\\# opt b3lyp/6-31g(d) geom=connectivity\\react_antici\\0,1\C,-0.55
93979263,0.1782439881,-0.5044698468\C,0.5593979263,-0.1782439881,0.504
4701077\H,-0.2436059045,-0.1616871163,-1.5015198797\H,-0.6681901247,1.
2692019376,-0.5636799203\H,0.2436059045,0.1616871163,1.5015201406\H,0.
6681901247,-1.2692019376,0.5636801812\C,1.8811275503,0.4456189045,0.14
891642\C,2.9980722387,-0.2252567631,-0.1350314457\H,1.89650416,1.53687
12767,0.1156991485\H,3.9234038132,0.2835230563,-0.3922063344\H,3.03125
57076,-1.3131053619,-0.116807697\C,-1.8811275503,-0.4456189045,-0.1489
161591\C,-2.9980722387,0.2252567631,0.1350317066\H,-1.89650416,-1.5368
712767,-0.1156988876\H,-3.9234038132,-0.2835230563,0.3922065953\H,-3.0
312557076,1.3131053619,0.1168079578\\Version=EM64L-G09RevC.01\State=1-
AG\HF=-234.6117027\RMSD=7.808e-09\RMSF=1.299e-05\Dipole=0.,0.,0.\Quadr
upole=-0.1058669,1.8407951,-1.7349282,0.0632413,-0.8563825,0.0750885\P
G=CI [X(C6H10)]\\@
ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 3 minutes 1.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 15:06:00 2013.