Log. File2Activation
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74065/Gau-13783.inp -scrdir=/home/scan-user-1/run/74065/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13784.
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.
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---------------------------------------------------------------
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
8-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3998407.cx1b/rwf
---------------------------------------
# opt rb3lyp/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=-5,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-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=-5,116=1/1,2,3;
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;
------------
Activation 2
------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 0.6919 1.00417 1.06994
C -0.37168 0.18251 1.38976
C -0.37168 -1.16147 1.06998
C -0.37168 -1.16147 -1.06998
C -0.37168 0.18251 -1.38976
C 0.6919 1.00417 -1.06994
H 0.63079 2.05647 1.27552
H -1.3245 0.65053 1.56783
H -1.3245 0.65053 -1.56783
H 1.68638 0.59888 -1.09617
H 0.63079 2.05647 -1.27552
H 1.68638 0.59888 1.09617
H -1.24121 -1.75691 1.27661
H 0.55734 -1.70023 1.09589
H 0.55734 -1.70023 -1.09589
H -1.24121 -1.75691 -1.27661
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3815 estimate D2E/DX2 !
! R2 R(1,6) 2.1399 estimate D2E/DX2 !
! R3 R(1,7) 1.0739 estimate D2E/DX2 !
! R4 R(1,12) 1.0742 estimate D2E/DX2 !
! R5 R(2,3) 1.3815 estimate D2E/DX2 !
! R6 R(2,8) 1.0764 estimate D2E/DX2 !
! R7 R(3,4) 2.14 estimate D2E/DX2 !
! R8 R(3,13) 1.0739 estimate D2E/DX2 !
! R9 R(3,14) 1.0743 estimate D2E/DX2 !
! R10 R(4,5) 1.3815 estimate D2E/DX2 !
! R11 R(4,15) 1.0743 estimate D2E/DX2 !
! R12 R(4,16) 1.0739 estimate D2E/DX2 !
! R13 R(5,6) 1.3815 estimate D2E/DX2 !
! R14 R(5,9) 1.0764 estimate D2E/DX2 !
! R15 R(6,10) 1.0742 estimate D2E/DX2 !
! R16 R(6,11) 1.0739 estimate D2E/DX2 !
! A1 A(2,1,6) 103.3851 estimate D2E/DX2 !
! A2 A(2,1,7) 119.646 estimate D2E/DX2 !
! A3 A(2,1,12) 118.8606 estimate D2E/DX2 !
! A4 A(6,1,7) 101.0357 estimate D2E/DX2 !
! A5 A(6,1,12) 91.3989 estimate D2E/DX2 !
! A6 A(7,1,12) 114.6893 estimate D2E/DX2 !
! A7 A(1,2,3) 121.6687 estimate D2E/DX2 !
! A8 A(1,2,8) 117.4636 estimate D2E/DX2 !
! A9 A(3,2,8) 117.4702 estimate D2E/DX2 !
! A10 A(2,3,4) 103.3839 estimate D2E/DX2 !
! A11 A(2,3,13) 119.6602 estimate D2E/DX2 !
! A12 A(2,3,14) 118.8369 estimate D2E/DX2 !
! A13 A(4,3,13) 101.0934 estimate D2E/DX2 !
! A14 A(4,3,14) 91.3823 estimate D2E/DX2 !
! A15 A(13,3,14) 114.6766 estimate D2E/DX2 !
! A16 A(3,4,5) 103.3839 estimate D2E/DX2 !
! A17 A(3,4,15) 91.3823 estimate D2E/DX2 !
! A18 A(3,4,16) 101.0934 estimate D2E/DX2 !
! A19 A(5,4,15) 118.8369 estimate D2E/DX2 !
! A20 A(5,4,16) 119.6602 estimate D2E/DX2 !
! A21 A(15,4,16) 114.6766 estimate D2E/DX2 !
! A22 A(4,5,6) 121.6687 estimate D2E/DX2 !
! A23 A(4,5,9) 117.4702 estimate D2E/DX2 !
! A24 A(6,5,9) 117.4636 estimate D2E/DX2 !
! A25 A(1,6,5) 103.3851 estimate D2E/DX2 !
! A26 A(1,6,10) 91.3989 estimate D2E/DX2 !
! A27 A(1,6,11) 101.0357 estimate D2E/DX2 !
! A28 A(5,6,10) 118.8606 estimate D2E/DX2 !
! A29 A(5,6,11) 119.646 estimate D2E/DX2 !
! A30 A(10,6,11) 114.6893 estimate D2E/DX2 !
! D1 D(6,1,2,3) 64.7637 estimate D2E/DX2 !
! D2 D(6,1,2,8) -93.8975 estimate D2E/DX2 !
! D3 D(7,1,2,3) 175.9766 estimate D2E/DX2 !
! D4 D(7,1,2,8) 17.3154 estimate D2E/DX2 !
! D5 D(12,1,2,3) -34.4316 estimate D2E/DX2 !
! D6 D(12,1,2,8) 166.9073 estimate D2E/DX2 !
! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 !
! D8 D(2,1,6,10) -120.1401 estimate D2E/DX2 !
! D9 D(2,1,6,11) 124.3634 estimate D2E/DX2 !
! D10 D(7,1,6,5) -124.3634 estimate D2E/DX2 !
! D11 D(7,1,6,10) 115.4965 estimate D2E/DX2 !
! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 !
! D13 D(12,1,6,5) 120.1401 estimate D2E/DX2 !
! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 !
! D15 D(12,1,6,11) -115.4965 estimate D2E/DX2 !
! D16 D(1,2,3,4) -64.7631 estimate D2E/DX2 !
! D17 D(1,2,3,13) -176.0538 estimate D2E/DX2 !
! D18 D(1,2,3,14) 34.404 estimate D2E/DX2 !
! D19 D(8,2,3,4) 93.8967 estimate D2E/DX2 !
! D20 D(8,2,3,13) -17.394 estimate D2E/DX2 !
! D21 D(8,2,3,14) -166.9362 estimate D2E/DX2 !
! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 !
! D23 D(2,3,4,15) 120.1105 estimate D2E/DX2 !
! D24 D(2,3,4,16) -124.4029 estimate D2E/DX2 !
! D25 D(13,3,4,5) 124.4029 estimate D2E/DX2 !
! D26 D(13,3,4,15) -115.4866 estimate D2E/DX2 !
! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 !
! D28 D(14,3,4,5) -120.1105 estimate D2E/DX2 !
! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 !
! D30 D(14,3,4,16) 115.4866 estimate D2E/DX2 !
! D31 D(3,4,5,6) 64.7631 estimate D2E/DX2 !
! D32 D(3,4,5,9) -93.8967 estimate D2E/DX2 !
! D33 D(15,4,5,6) -34.404 estimate D2E/DX2 !
! D34 D(15,4,5,9) 166.9362 estimate D2E/DX2 !
! D35 D(16,4,5,6) 176.0538 estimate D2E/DX2 !
! D36 D(16,4,5,9) 17.394 estimate D2E/DX2 !
! D37 D(4,5,6,1) -64.7637 estimate D2E/DX2 !
! D38 D(4,5,6,10) 34.4316 estimate D2E/DX2 !
! D39 D(4,5,6,11) -175.9766 estimate D2E/DX2 !
! D40 D(9,5,6,1) 93.8975 estimate D2E/DX2 !
! D41 D(9,5,6,10) -166.9073 estimate D2E/DX2 !
! D42 D(9,5,6,11) -17.3154 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 98 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.691901 1.004167 1.069942
2 6 0 -0.371683 0.182514 1.389758
3 6 0 -0.371683 -1.161470 1.069975
4 6 0 -0.371683 -1.161470 -1.069975
5 6 0 -0.371683 0.182514 -1.389758
6 6 0 0.691901 1.004167 -1.069942
7 1 0 0.630786 2.056470 1.275515
8 1 0 -1.324505 0.650531 1.567830
9 1 0 -1.324505 0.650531 -1.567830
10 1 0 1.686384 0.598880 -1.096167
11 1 0 0.630786 2.056470 -1.275515
12 1 0 1.686384 0.598880 1.096167
13 1 0 -1.241215 -1.756915 1.276611
14 1 0 0.557338 -1.700233 1.095890
15 1 0 0.557338 -1.700233 -1.095890
16 1 0 -1.241215 -1.756915 -1.276611
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381523 0.000000
3 C 2.412716 1.381505 0.000000
4 C 3.224972 2.802959 2.139950 0.000000
5 C 2.802936 2.779515 2.802959 1.381505 0.000000
6 C 2.139884 2.802936 3.224972 2.412716 1.381523
7 H 1.073935 2.128311 3.376734 4.106265 3.408861
8 H 2.106856 1.076392 2.106912 3.339047 3.142329
9 H 3.338981 3.142329 3.339047 2.106912 1.076392
10 H 2.417702 3.254047 3.467945 2.708350 2.120187
11 H 2.571429 3.408861 4.106265 3.376734 2.128311
12 H 1.074216 2.120187 2.708350 3.467945 3.254047
13 H 3.376865 2.128444 1.073935 2.572373 3.409837
14 H 2.707870 2.119947 1.074252 2.417503 3.253654
15 H 3.467379 3.253654 2.417503 1.074252 2.119947
16 H 4.106923 3.409837 2.572373 1.073935 2.128444
6 7 8 9 10
6 C 0.000000
7 H 2.571429 0.000000
8 H 3.338981 2.425959 0.000000
9 H 2.106856 3.726183 3.135660 0.000000
10 H 1.074216 2.977202 4.020572 3.048046 0.000000
11 H 1.073935 2.551030 3.726183 2.425959 1.808596
12 H 2.417702 1.808596 3.048046 4.020572 2.192334
13 H 4.106923 4.248093 2.426426 3.727408 4.444173
14 H 3.467379 3.761712 3.047975 4.020302 3.371317
15 H 2.707870 4.443172 4.020302 3.047975 2.561379
16 H 3.376865 4.955768 3.727408 2.426426 3.762069
11 12 13 14 15
11 H 0.000000
12 H 2.977202 0.000000
13 H 4.955768 3.762069 0.000000
14 H 4.443172 2.561379 1.808498 0.000000
15 H 3.761712 3.371317 2.977712 2.191781 0.000000
16 H 4.248093 4.444173 2.553221 2.977712 1.808498
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.691901 -1.004167 1.069942
2 6 0 0.371683 -0.182514 1.389758
3 6 0 0.371683 1.161470 1.069975
4 6 0 0.371683 1.161470 -1.069975
5 6 0 0.371683 -0.182514 -1.389758
6 6 0 -0.691901 -1.004167 -1.069942
7 1 0 -0.630786 -2.056470 1.275515
8 1 0 1.324505 -0.650531 1.567830
9 1 0 1.324505 -0.650531 -1.567830
10 1 0 -1.686384 -0.598880 -1.096167
11 1 0 -0.630786 -2.056470 -1.275515
12 1 0 -1.686384 -0.598880 1.096167
13 1 0 1.241215 1.756915 1.276610
14 1 0 -0.557338 1.700233 1.095890
15 1 0 -0.557338 1.700233 -1.095890
16 1 0 1.241215 1.756915 -1.276610
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5349127 3.7587268 2.3802623
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 228.8299777147 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A')
(A") (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=19757589.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.540469039 A.U. after 13 cycles
Convg = 0.4134D-08 -V/T = 2.0087
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A') (A") (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17903 -10.16595
Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69097 -0.63891
Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45114 -0.43953
Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424
Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688
Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13197
Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18950 0.19805
Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26940 0.33063
Alpha virt. eigenvalues -- 0.36953 0.41457 0.48178 0.50549 0.54229
Alpha virt. eigenvalues -- 0.55704 0.55981 0.57933 0.61241 0.62066
Alpha virt. eigenvalues -- 0.64043 0.64995 0.67850 0.72206 0.74161
Alpha virt. eigenvalues -- 0.78741 0.80552 0.84665 0.86285 0.88310
Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93642
Alpha virt. eigenvalues -- 0.95248 0.96989 0.99366 1.02552 1.13163
Alpha virt. eigenvalues -- 1.15342 1.22142 1.24559 1.29301 1.42458
Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63385 1.66357
Alpha virt. eigenvalues -- 1.73483 1.77621 1.82363 1.86825 1.91886
Alpha virt. eigenvalues -- 1.97191 2.03263 2.05889 2.07521 2.10069
Alpha virt. eigenvalues -- 2.10204 2.17885 2.19780 2.27042 2.27188
Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52109 2.53136
Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82974 2.87280
Alpha virt. eigenvalues -- 2.92558 4.14223 4.27744 4.31845 4.40364
Alpha virt. eigenvalues -- 4.43176 4.54714
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.096627 0.575849 -0.041885 -0.025137 -0.029086 0.108802
2 C 0.575849 4.718023 0.575908 -0.029075 -0.050080 -0.029086
3 C -0.041885 0.575908 5.096538 0.108786 -0.029075 -0.025137
4 C -0.025137 -0.029075 0.108786 5.096538 0.575908 -0.041885
5 C -0.029086 -0.050080 -0.029075 0.575908 4.718023 0.575849
6 C 0.108802 -0.029086 -0.025137 -0.041885 0.575849 5.096627
7 H 0.366582 -0.025942 0.005718 0.000257 0.000408 -0.008869
8 H -0.056202 0.380604 -0.056210 0.000434 -0.001402 0.000439
9 H 0.000439 -0.001402 0.000434 -0.056210 0.380604 -0.056202
10 H -0.014690 -0.001679 0.001409 -0.009744 -0.035259 0.372699
11 H -0.008869 0.000408 0.000257 0.005718 -0.025942 0.366582
12 H 0.372699 -0.035259 -0.009744 0.001409 -0.001679 -0.014690
13 H 0.005718 -0.025936 0.366574 -0.008862 0.000408 0.000257
14 H -0.009744 -0.035292 0.372691 -0.014703 -0.001683 0.001413
15 H 0.001413 -0.001683 -0.014703 0.372691 -0.035292 -0.009744
16 H 0.000257 0.000408 -0.008862 0.366574 -0.025936 0.005718
7 8 9 10 11 12
1 C 0.366582 -0.056202 0.000439 -0.014690 -0.008869 0.372699
2 C -0.025942 0.380604 -0.001402 -0.001679 0.000408 -0.035259
3 C 0.005718 -0.056210 0.000434 0.001409 0.000257 -0.009744
4 C 0.000257 0.000434 -0.056210 -0.009744 0.005718 0.001409
5 C 0.000408 -0.001402 0.380604 -0.035259 -0.025942 -0.001679
6 C -0.008869 0.000439 -0.056202 0.372699 0.366582 -0.014690
7 H 0.567297 -0.007521 0.000077 0.001115 -0.002172 -0.042044
8 H -0.007521 0.619652 -0.000458 -0.000072 0.000077 0.006183
9 H 0.000077 -0.000458 0.619652 0.006183 -0.007521 -0.000072
10 H 0.001115 -0.000072 0.006183 0.574834 -0.042044 -0.005141
11 H -0.002172 0.000077 -0.007521 -0.042044 0.567297 0.001115
12 H -0.042044 0.006183 -0.000072 -0.005141 0.001115 0.574834
13 H -0.000240 -0.007512 0.000077 -0.000011 -0.000002 -0.000054
14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329
15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227
16 H -0.000002 0.000077 -0.007512 -0.000054 -0.000240 -0.000011
13 14 15 16
1 C 0.005718 -0.009744 0.001413 0.000257
2 C -0.025936 -0.035292 -0.001683 0.000408
3 C 0.366574 0.372691 -0.014703 -0.008862
4 C -0.008862 -0.014703 0.372691 0.366574
5 C 0.000408 -0.001683 -0.035292 -0.025936
6 C 0.000257 0.001413 -0.009744 0.005718
7 H -0.000240 -0.000053 -0.000011 -0.000002
8 H -0.007512 0.006185 -0.000072 0.000077
9 H 0.000077 -0.000072 0.006185 -0.007512
10 H -0.000011 -0.000227 0.005329 -0.000054
11 H -0.000002 -0.000011 -0.000053 -0.000240
12 H -0.000054 0.005329 -0.000227 -0.000011
13 H 0.567296 -0.042050 0.001115 -0.002162
14 H -0.042050 0.574935 -0.005142 0.001115
15 H 0.001115 -0.005142 0.574935 -0.042050
16 H -0.002162 0.001115 -0.042050 0.567296
Mulliken atomic charges:
1
1 C -0.342774
2 C -0.015767
3 C -0.342699
4 C -0.342699
5 C -0.015767
6 C -0.342774
7 H 0.145399
8 H 0.115798
9 H 0.115798
10 H 0.147352
11 H 0.145399
12 H 0.147352
13 H 0.145383
14 H 0.147309
15 H 0.147309
16 H 0.145383
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.050024
2 C 0.100031
3 C -0.050007
4 C -0.050007
5 C 0.100031
6 C -0.050024
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 585.5464
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0512 Y= 0.0243 Z= 0.0000 Tot= 0.0566
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -35.4860 YY= -35.5236 ZZ= -42.6461
XY= -0.0248 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.3993 YY= 2.3616 ZZ= -4.7609
XY= -0.0248 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0137 YYY= -1.6012 ZZZ= 0.0000 XYY= 0.3964
XXY= 1.4082 XXZ= 0.0000 XZZ= 1.9509 YZZ= -0.9498
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -137.2151 YYYY= -270.5998 ZZZZ= -413.3474 XXXY= -43.9596
XXXZ= 0.0000 YYYX= -42.3560 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -67.6935 XXZZ= -83.3602 YYZZ= -108.0312
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9579
N-N= 2.288299777147D+02 E-N=-1.000079425478D+03 KE= 2.325246992514D+02
Symmetry A' KE= 1.161674610160D+02
Symmetry A" KE= 1.163572382355D+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 -0.000183331 0.002394805 -0.002472766
2 6 0.002032479 -0.000956409 0.009737870
3 6 -0.001919612 -0.001361869 -0.002615535
4 6 -0.001919612 -0.001361869 0.002615535
5 6 0.002032479 -0.000956409 -0.009737870
6 6 -0.000183331 0.002394805 0.002472766
7 1 0.000229707 0.009073549 0.002897294
8 1 -0.009174009 0.004482734 0.000935732
9 1 -0.009174009 0.004482734 -0.000935732
10 1 0.008504073 -0.003032383 -0.000704756
11 1 0.000229707 0.009073549 -0.002897294
12 1 0.008504073 -0.003032383 0.000704756
13 1 -0.007058937 -0.005712083 0.002859497
14 1 0.007569630 -0.004888344 0.000765163
15 1 0.007569630 -0.004888344 -0.000765163
16 1 -0.007058937 -0.005712083 -0.002859497
-------------------------------------------------------------------
Cartesian Forces: Max 0.009737870 RMS 0.004892469
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.012871773 RMS 0.004344783
Search for a local minimum.
Step number 1 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00676 0.01524 0.02412 0.02454 0.03765
Eigenvalues --- 0.04413 0.04588 0.05552 0.05666 0.06233
Eigenvalues --- 0.06399 0.06678 0.06694 0.06903 0.07407
Eigenvalues --- 0.07984 0.08083 0.08282 0.08318 0.08324
Eigenvalues --- 0.08817 0.10018 0.11741 0.14991 0.15009
Eigenvalues --- 0.15962 0.19306 0.22146 0.36434 0.36434
Eigenvalues --- 0.36698 0.36698 0.36702 0.36702 0.36737
Eigenvalues --- 0.36737 0.36737 0.36737 0.43670 0.46377
Eigenvalues --- 0.48317 0.48827
RFO step: Lambda=-5.35143995D-03 EMin= 6.75759277D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03024303 RMS(Int)= 0.00012841
Iteration 2 RMS(Cart)= 0.00010102 RMS(Int)= 0.00005132
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005132
ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61070 0.01284 0.00000 0.02600 0.02600 2.63670
R2 4.04380 0.00647 0.00000 0.08926 0.08926 4.13305
R3 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475
R4 2.02997 0.00903 0.00000 0.02426 0.02426 2.05424
R5 2.61067 0.01287 0.00000 0.02608 0.02608 2.63675
R6 2.03409 0.01022 0.00000 0.02766 0.02766 2.06174
R7 4.04392 0.00634 0.00000 0.08797 0.08797 4.13189
R8 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475
R9 2.03004 0.00902 0.00000 0.02421 0.02421 2.05426
R10 2.61067 0.01287 0.00000 0.02608 0.02608 2.63675
R11 2.03004 0.00902 0.00000 0.02421 0.02421 2.05426
R12 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475
R13 2.61070 0.01284 0.00000 0.02600 0.02600 2.63670
R14 2.03409 0.01022 0.00000 0.02766 0.02766 2.06174
R15 2.02997 0.00903 0.00000 0.02426 0.02426 2.05424
R16 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475
A1 1.80441 0.00058 0.00000 0.01118 0.01109 1.81550
A2 2.08822 -0.00013 0.00000 0.00046 0.00031 2.08853
A3 2.07451 -0.00009 0.00000 -0.00378 -0.00381 2.07070
A4 1.76341 0.00091 0.00000 0.00997 0.00996 1.77336
A5 1.59521 -0.00049 0.00000 -0.00231 -0.00226 1.59295
A6 2.00171 -0.00032 0.00000 -0.00691 -0.00695 1.99476
A7 2.12352 0.00033 0.00000 0.00269 0.00256 2.12608
A8 2.05013 -0.00032 0.00000 -0.00534 -0.00542 2.04471
A9 2.05024 -0.00034 0.00000 -0.00555 -0.00563 2.04462
A10 1.80439 0.00061 0.00000 0.01142 0.01133 1.81572
A11 2.08846 -0.00015 0.00000 0.00010 -0.00004 2.08842
A12 2.07410 -0.00008 0.00000 -0.00352 -0.00355 2.07055
A13 1.76441 0.00088 0.00000 0.00944 0.00943 1.77385
A14 1.59492 -0.00046 0.00000 -0.00176 -0.00172 1.59320
A15 2.00148 -0.00032 0.00000 -0.00694 -0.00698 1.99450
A16 1.80439 0.00061 0.00000 0.01142 0.01133 1.81572
A17 1.59492 -0.00046 0.00000 -0.00176 -0.00172 1.59320
A18 1.76441 0.00088 0.00000 0.00944 0.00943 1.77385
A19 2.07410 -0.00008 0.00000 -0.00352 -0.00355 2.07055
A20 2.08846 -0.00015 0.00000 0.00010 -0.00004 2.08842
A21 2.00148 -0.00032 0.00000 -0.00694 -0.00698 1.99450
A22 2.12352 0.00033 0.00000 0.00269 0.00256 2.12608
A23 2.05024 -0.00034 0.00000 -0.00555 -0.00563 2.04462
A24 2.05013 -0.00032 0.00000 -0.00534 -0.00542 2.04471
A25 1.80441 0.00058 0.00000 0.01118 0.01109 1.81550
A26 1.59521 -0.00049 0.00000 -0.00231 -0.00226 1.59295
A27 1.76341 0.00091 0.00000 0.00997 0.00996 1.77336
A28 2.07451 -0.00009 0.00000 -0.00378 -0.00381 2.07070
A29 2.08822 -0.00013 0.00000 0.00046 0.00031 2.08853
A30 2.00171 -0.00032 0.00000 -0.00691 -0.00695 1.99476
D1 1.13034 -0.00143 0.00000 -0.02521 -0.02523 1.10511
D2 -1.63882 -0.00035 0.00000 0.00077 0.00075 -1.63807
D3 3.07137 0.00005 0.00000 -0.00472 -0.00474 3.06663
D4 0.30221 0.00113 0.00000 0.02126 0.02124 0.32345
D5 -0.60094 -0.00117 0.00000 -0.02789 -0.02786 -0.62881
D6 2.91308 -0.00009 0.00000 -0.00191 -0.00188 2.91120
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09684 0.00014 0.00000 0.00275 0.00278 -2.09406
D9 2.17055 0.00047 0.00000 0.00917 0.00924 2.17979
D10 -2.17055 -0.00047 0.00000 -0.00917 -0.00924 -2.17979
D11 2.01579 -0.00033 0.00000 -0.00642 -0.00646 2.00933
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09684 -0.00014 0.00000 -0.00275 -0.00278 2.09406
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.01579 0.00033 0.00000 0.00642 0.00646 -2.00933
D16 -1.13033 0.00142 0.00000 0.02508 0.02511 -1.10522
D17 -3.07272 -0.00002 0.00000 0.00524 0.00527 -3.06745
D18 0.60046 0.00121 0.00000 0.02864 0.02861 0.62908
D19 1.63881 0.00035 0.00000 -0.00085 -0.00083 1.63798
D20 -0.30358 -0.00110 0.00000 -0.02070 -0.02067 -0.32426
D21 -2.91359 0.00014 0.00000 0.00270 0.00267 -2.91091
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09632 -0.00012 0.00000 -0.00228 -0.00231 2.09402
D24 -2.17124 -0.00045 0.00000 -0.00867 -0.00874 -2.17998
D25 2.17124 0.00045 0.00000 0.00867 0.00874 2.17998
D26 -2.01562 0.00033 0.00000 0.00639 0.00643 -2.00919
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09632 0.00012 0.00000 0.00228 0.00231 -2.09402
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.01562 -0.00033 0.00000 -0.00639 -0.00643 2.00919
D31 1.13033 -0.00142 0.00000 -0.02508 -0.02511 1.10522
D32 -1.63881 -0.00035 0.00000 0.00085 0.00083 -1.63798
D33 -0.60046 -0.00121 0.00000 -0.02864 -0.02861 -0.62908
D34 2.91359 -0.00014 0.00000 -0.00270 -0.00267 2.91091
D35 3.07272 0.00002 0.00000 -0.00524 -0.00527 3.06745
D36 0.30358 0.00110 0.00000 0.02070 0.02067 0.32426
D37 -1.13034 0.00143 0.00000 0.02521 0.02523 -1.10511
D38 0.60094 0.00117 0.00000 0.02789 0.02786 0.62881
D39 -3.07137 -0.00005 0.00000 0.00472 0.00474 -3.06663
D40 1.63882 0.00035 0.00000 -0.00077 -0.00075 1.63807
D41 -2.91308 0.00009 0.00000 0.00191 0.00188 -2.91120
D42 -0.30221 -0.00113 0.00000 -0.02126 -0.02124 -0.32345
Item Value Threshold Converged?
Maximum Force 0.012872 0.000450 NO
RMS Force 0.004345 0.000300 NO
Maximum Displacement 0.090143 0.001800 NO
RMS Displacement 0.030245 0.001200 NO
Predicted change in Energy=-2.768233D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.696141 1.016541 1.093559
2 6 0 -0.369178 0.181292 1.431590
3 6 0 -0.378657 -1.172339 1.093251
4 6 0 -0.378657 -1.172339 -1.093251
5 6 0 -0.369178 0.181292 -1.431590
6 6 0 0.696141 1.016541 -1.093559
7 1 0 0.636593 2.079970 1.312309
8 1 0 -1.334524 0.655226 1.615531
9 1 0 -1.334524 0.655226 -1.615531
10 1 0 1.704352 0.610808 -1.117636
11 1 0 0.636593 2.079970 -1.312309
12 1 0 1.704352 0.610808 1.117636
13 1 0 -1.256316 -1.775596 1.312519
14 1 0 0.558914 -1.721957 1.117605
15 1 0 0.558914 -1.721957 -1.117605
16 1 0 -1.256316 -1.775596 -1.312519
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395281 0.000000
3 C 2.438521 1.395307 0.000000
4 C 3.275443 2.864827 2.186503 0.000000
5 C 2.865121 2.863179 2.864827 1.395307 0.000000
6 C 2.187118 2.865121 3.275443 2.438521 1.395281
7 H 1.087326 2.151925 3.414123 4.170728 3.485044
8 H 2.127582 1.091028 2.127547 3.404583 3.231324
9 H 3.404896 3.231324 3.404583 2.127547 1.091028
10 H 2.463837 3.313995 3.522296 2.742104 2.140696
11 H 2.631089 3.485044 4.170728 3.414123 2.151925
12 H 1.087055 2.140696 2.742104 3.522296 3.313995
13 H 3.414097 2.151884 1.087328 2.630957 3.485191
14 H 2.742040 2.140631 1.087066 2.463535 3.313926
15 H 3.522421 3.313926 2.463535 1.087066 2.140631
16 H 4.171010 3.485191 2.630957 1.087328 2.151884
6 7 8 9 10
6 C 0.000000
7 H 2.631089 0.000000
8 H 3.404896 2.450947 0.000000
9 H 2.127582 3.806238 3.231063 0.000000
10 H 1.087055 3.033674 4.087414 3.079715 0.000000
11 H 1.087326 2.624618 3.806238 2.450947 1.826594
12 H 2.463837 1.826594 3.079715 4.087414 2.235272
13 H 4.171010 4.295171 2.450884 3.806375 4.512885
14 H 3.522421 3.807702 3.079617 4.087315 3.427845
15 H 2.742040 4.512778 4.087315 3.079617 2.598812
16 H 3.414097 5.033708 3.806375 2.450884 3.807685
11 12 13 14 15
11 H 0.000000
12 H 3.033674 0.000000
13 H 5.033708 3.807685 0.000000
14 H 4.512778 2.598812 1.826452 0.000000
15 H 3.807702 3.427845 3.033717 2.235210 0.000000
16 H 4.295171 4.512885 2.625037 3.033717 1.826452
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.370375 -1.175046 1.093559
2 6 0 0.370375 0.178669 1.431590
3 6 0 -0.689030 1.021325 1.093251
4 6 0 -0.689030 1.021325 -1.093251
5 6 0 0.370375 0.178669 -1.431590
6 6 0 0.370375 -1.175046 -1.093559
7 1 0 1.243992 -1.784326 1.312309
8 1 0 1.338965 0.645938 1.615531
9 1 0 1.338965 0.645938 -1.615531
10 1 0 -0.570991 -1.718129 -1.117636
11 1 0 1.243992 -1.784326 -1.312309
12 1 0 -0.570991 -1.718129 1.117636
13 1 0 -0.622248 2.084220 1.312519
14 1 0 -1.700042 0.622612 1.117605
15 1 0 -1.700042 0.622612 -1.117605
16 1 0 -0.622248 2.084220 -1.312519
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4466694 3.5916502 2.2912578
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.4076945613 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A') (A") (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.543002902 A.U. after 15 cycles
Convg = 0.3714D-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 -0.000467454 -0.000216471 0.000820649
2 6 0.000295520 -0.000110020 -0.001828195
3 6 -0.000107145 0.000418703 0.000936026
4 6 -0.000107145 0.000418703 -0.000936026
5 6 0.000295520 -0.000110020 0.001828195
6 6 -0.000467454 -0.000216471 -0.000820649
7 1 0.000050783 -0.000217150 0.000431853
8 1 -0.000085278 0.000069741 -0.000133904
9 1 -0.000085278 0.000069741 0.000133904
10 1 0.000113430 0.000079070 0.000587117
11 1 0.000050783 -0.000217150 -0.000431853
12 1 0.000113430 0.000079070 -0.000587117
13 1 0.000183584 0.000101184 0.000403566
14 1 0.000016559 -0.000125057 -0.000643902
15 1 0.000016559 -0.000125057 0.000643902
16 1 0.000183584 0.000101184 -0.000403566
-------------------------------------------------------------------
Cartesian Forces: Max 0.001828195 RMS 0.000528794
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000727244 RMS 0.000290108
Search for a local minimum.
Step number 2 out of a maximum of 98
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= -2.53D-03 DEPred=-2.77D-03 R= 9.15D-01
SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5529D-01
Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00665 0.01508 0.02418 0.02470 0.03892
Eigenvalues --- 0.04417 0.04517 0.05492 0.05587 0.06254
Eigenvalues --- 0.06424 0.06694 0.06959 0.06963 0.07368
Eigenvalues --- 0.07969 0.08079 0.08332 0.08352 0.08370
Eigenvalues --- 0.08867 0.10116 0.11721 0.14874 0.14898
Eigenvalues --- 0.16107 0.19387 0.22138 0.36000 0.36434
Eigenvalues --- 0.36560 0.36698 0.36700 0.36702 0.36737
Eigenvalues --- 0.36737 0.36737 0.36771 0.43900 0.46525
Eigenvalues --- 0.48282 0.49548
RFO step: Lambda=-6.55816803D-05 EMin= 6.64512524D-03
Quartic linear search produced a step of -0.03454.
Iteration 1 RMS(Cart)= 0.00353080 RMS(Int)= 0.00001009
Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000484
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484
ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63670 -0.00068 -0.00090 -0.00010 -0.00100 2.63570
R2 4.13305 -0.00031 -0.00308 -0.00037 -0.00345 4.12960
R3 2.05475 -0.00013 -0.00087 0.00088 0.00001 2.05476
R4 2.05424 0.00006 -0.00084 0.00133 0.00049 2.05473
R5 2.63675 -0.00062 -0.00090 0.00003 -0.00087 2.63588
R6 2.06174 0.00008 -0.00096 0.00155 0.00060 2.06234
R7 4.13189 -0.00029 -0.00304 -0.00002 -0.00306 4.12884
R8 2.05475 -0.00012 -0.00087 0.00089 0.00002 2.05477
R9 2.05426 0.00006 -0.00084 0.00133 0.00050 2.05475
R10 2.63675 -0.00062 -0.00090 0.00003 -0.00087 2.63588
R11 2.05426 0.00006 -0.00084 0.00133 0.00050 2.05475
R12 2.05475 -0.00012 -0.00087 0.00089 0.00002 2.05477
R13 2.63670 -0.00068 -0.00090 -0.00010 -0.00100 2.63570
R14 2.06174 0.00008 -0.00096 0.00155 0.00060 2.06234
R15 2.05424 0.00006 -0.00084 0.00133 0.00049 2.05473
R16 2.05475 -0.00013 -0.00087 0.00088 0.00001 2.05476
A1 1.81550 -0.00023 -0.00038 -0.00279 -0.00317 1.81233
A2 2.08853 -0.00016 -0.00001 -0.00036 -0.00036 2.08817
A3 2.07070 0.00027 0.00013 0.00204 0.00217 2.07287
A4 1.77336 0.00043 -0.00034 0.00458 0.00424 1.77760
A5 1.59295 -0.00034 0.00008 -0.00415 -0.00407 1.58887
A6 1.99476 -0.00003 0.00024 -0.00043 -0.00019 1.99457
A7 2.12608 0.00073 -0.00009 0.00270 0.00261 2.12869
A8 2.04471 -0.00032 0.00019 -0.00049 -0.00030 2.04440
A9 2.04462 -0.00028 0.00019 -0.00022 -0.00003 2.04459
A10 1.81572 -0.00024 -0.00039 -0.00287 -0.00326 1.81246
A11 2.08842 -0.00015 0.00000 -0.00025 -0.00024 2.08819
A12 2.07055 0.00027 0.00012 0.00209 0.00220 2.07275
A13 1.77385 0.00042 -0.00033 0.00435 0.00403 1.77787
A14 1.59320 -0.00037 0.00006 -0.00459 -0.00452 1.58868
A15 1.99450 -0.00002 0.00024 -0.00021 0.00004 1.99454
A16 1.81572 -0.00024 -0.00039 -0.00287 -0.00326 1.81246
A17 1.59320 -0.00037 0.00006 -0.00459 -0.00452 1.58868
A18 1.77385 0.00042 -0.00033 0.00435 0.00403 1.77787
A19 2.07055 0.00027 0.00012 0.00209 0.00220 2.07275
A20 2.08842 -0.00015 0.00000 -0.00025 -0.00024 2.08819
A21 1.99450 -0.00002 0.00024 -0.00021 0.00004 1.99454
A22 2.12608 0.00073 -0.00009 0.00270 0.00261 2.12869
A23 2.04462 -0.00028 0.00019 -0.00022 -0.00003 2.04459
A24 2.04471 -0.00032 0.00019 -0.00049 -0.00030 2.04440
A25 1.81550 -0.00023 -0.00038 -0.00279 -0.00317 1.81233
A26 1.59295 -0.00034 0.00008 -0.00415 -0.00407 1.58887
A27 1.77336 0.00043 -0.00034 0.00458 0.00424 1.77760
A28 2.07070 0.00027 0.00013 0.00204 0.00217 2.07287
A29 2.08853 -0.00016 -0.00001 -0.00036 -0.00036 2.08817
A30 1.99476 -0.00003 0.00024 -0.00043 -0.00019 1.99457
D1 1.10511 0.00007 0.00087 0.00447 0.00535 1.11045
D2 -1.63807 -0.00022 -0.00003 -0.00104 -0.00106 -1.63913
D3 3.06663 0.00037 0.00016 0.00804 0.00821 3.07484
D4 0.32345 0.00007 -0.00073 0.00253 0.00180 0.32525
D5 -0.62881 0.00051 0.00096 0.01037 0.01134 -0.61747
D6 2.91120 0.00022 0.00006 0.00486 0.00493 2.91613
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09406 -0.00014 -0.00010 -0.00041 -0.00052 -2.09458
D9 2.17979 -0.00008 -0.00032 0.00047 0.00014 2.17993
D10 -2.17979 0.00008 0.00032 -0.00047 -0.00014 -2.17993
D11 2.00933 -0.00006 0.00022 -0.00088 -0.00066 2.00867
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09406 0.00014 0.00010 0.00041 0.00052 2.09458
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00933 0.00006 -0.00022 0.00088 0.00066 -2.00867
D16 -1.10522 -0.00006 -0.00087 -0.00443 -0.00530 -1.11052
D17 -3.06745 -0.00034 -0.00018 -0.00772 -0.00790 -3.07535
D18 0.62908 -0.00055 -0.00099 -0.01088 -0.01187 0.61721
D19 1.63798 0.00022 0.00003 0.00102 0.00105 1.63903
D20 -0.32426 -0.00006 0.00071 -0.00226 -0.00155 -0.32580
D21 -2.91091 -0.00026 -0.00009 -0.00543 -0.00552 -2.91643
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09402 0.00013 0.00008 0.00032 0.00041 2.09443
D24 -2.17998 0.00008 0.00030 -0.00046 -0.00015 -2.18013
D25 2.17998 -0.00008 -0.00030 0.00046 0.00015 2.18013
D26 -2.00919 0.00006 -0.00022 0.00077 0.00056 -2.00863
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09402 -0.00013 -0.00008 -0.00032 -0.00041 -2.09443
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00919 -0.00006 0.00022 -0.00077 -0.00056 2.00863
D31 1.10522 0.00006 0.00087 0.00443 0.00530 1.11052
D32 -1.63798 -0.00022 -0.00003 -0.00102 -0.00105 -1.63903
D33 -0.62908 0.00055 0.00099 0.01088 0.01187 -0.61721
D34 2.91091 0.00026 0.00009 0.00543 0.00552 2.91643
D35 3.06745 0.00034 0.00018 0.00772 0.00790 3.07535
D36 0.32426 0.00006 -0.00071 0.00226 0.00155 0.32580
D37 -1.10511 -0.00007 -0.00087 -0.00447 -0.00535 -1.11045
D38 0.62881 -0.00051 -0.00096 -0.01037 -0.01134 0.61747
D39 -3.06663 -0.00037 -0.00016 -0.00804 -0.00821 -3.07484
D40 1.63807 0.00022 0.00003 0.00104 0.00106 1.63913
D41 -2.91120 -0.00022 -0.00006 -0.00486 -0.00493 -2.91613
D42 -0.32345 -0.00007 0.00073 -0.00253 -0.00180 -0.32525
Item Value Threshold Converged?
Maximum Force 0.000727 0.000450 NO
RMS Force 0.000290 0.000300 YES
Maximum Displacement 0.010989 0.001800 NO
RMS Displacement 0.003534 0.001200 NO
Predicted change in Energy=-3.543655D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.696215 1.016965 1.092645
2 6 0 -0.369663 0.181535 1.426262
3 6 0 -0.378947 -1.172745 1.092443
4 6 0 -0.378947 -1.172745 -1.092443
5 6 0 -0.369663 0.181535 -1.426262
6 6 0 0.696215 1.016965 -1.092645
7 1 0 0.637029 2.079481 1.315906
8 1 0 -1.335302 0.655788 1.609717
9 1 0 -1.335302 0.655788 -1.609717
10 1 0 1.704899 0.611475 -1.112300
11 1 0 0.637029 2.079481 -1.315906
12 1 0 1.704899 0.611475 1.112300
13 1 0 -1.255700 -1.775761 1.316000
14 1 0 0.558793 -1.722792 1.111883
15 1 0 0.558793 -1.722792 -1.111883
16 1 0 -1.255700 -1.775761 -1.316000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.394754 0.000000
3 C 2.439427 1.394846 0.000000
4 C 3.274967 2.859726 2.184886 0.000000
5 C 2.859883 2.852523 2.859726 1.394846 0.000000
6 C 2.185290 2.859883 3.274967 2.439427 1.394754
7 H 1.087331 2.151234 3.414545 4.172448 3.483549
8 H 2.127175 1.091342 2.127373 3.399972 3.220953
9 H 3.400039 3.220953 3.399972 2.127373 1.091342
10 H 2.458383 3.306502 3.519481 2.743401 2.141782
11 H 2.633166 3.483549 4.172448 3.414545 2.151234
12 H 1.087314 2.141782 2.743401 3.519481 3.306502
13 H 3.414554 2.151331 1.087337 2.633044 3.483686
14 H 2.743269 2.141805 1.087329 2.457837 3.306157
15 H 3.519247 3.306157 2.457837 1.087329 2.141805
16 H 4.172632 3.483686 2.633044 1.087337 2.151331
6 7 8 9 10
6 C 0.000000
7 H 2.633166 0.000000
8 H 3.400039 2.450167 0.000000
9 H 2.127175 3.804768 3.219433 0.000000
10 H 1.087314 3.031761 4.080951 3.080943 0.000000
11 H 1.087331 2.631813 3.804768 2.450167 1.826703
12 H 2.458383 1.826703 3.080943 4.080951 2.224600
13 H 4.172632 4.294801 2.450517 3.805073 4.512281
14 H 3.519247 3.808546 3.081083 4.080728 3.421893
15 H 2.743269 4.511936 4.080728 3.081083 2.600454
16 H 3.414554 5.037087 3.805073 2.450517 3.808613
11 12 13 14 15
11 H 0.000000
12 H 3.031761 0.000000
13 H 5.037087 3.808613 0.000000
14 H 4.511936 2.600454 1.826706 0.000000
15 H 3.808546 3.421893 3.031469 2.223767 0.000000
16 H 4.294801 4.512281 2.632000 3.031469 1.826706
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176958 -1.219697 1.092645
2 6 0 0.411599 -0.000008 1.426262
3 6 0 -0.176958 1.219730 1.092443
4 6 0 -0.176958 1.219730 -1.092443
5 6 0 0.411599 -0.000008 -1.426262
6 6 0 -0.176958 -1.219697 -1.092645
7 1 0 0.344466 -2.147360 1.315906
8 1 0 1.487411 -0.000114 1.609717
9 1 0 1.487411 -0.000114 -1.609717
10 1 0 -1.261104 -1.300286 -1.112300
11 1 0 0.344466 -2.147360 -1.315906
12 1 0 -1.261104 -1.300286 1.112300
13 1 0 0.344269 2.147440 1.316000
14 1 0 -1.261134 1.300168 1.111883
15 1 0 -1.261134 1.300168 -1.111883
16 1 0 0.344269 2.147440 -1.316000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4438003 3.6042219 2.2959149
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.5367315835 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
SCF Done: E(RB3LYP) = -234.543053614 A.U. after 11 cycles
Convg = 0.5349D-08 -V/T = 2.0102
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 -0.000267039 -0.000193569 0.000828263
2 6 0.000358995 -0.000182826 -0.000536701
3 6 -0.000002322 0.000345520 0.000792777
4 6 -0.000002322 0.000345520 -0.000792777
5 6 0.000358995 -0.000182826 0.000536701
6 6 -0.000267039 -0.000193569 -0.000828263
7 1 0.000004104 -0.000184079 0.000209204
8 1 0.000114308 -0.000072114 -0.000045912
9 1 0.000114308 -0.000072114 0.000045912
10 1 -0.000176123 0.000075116 0.000191423
11 1 0.000004104 -0.000184079 -0.000209204
12 1 -0.000176123 0.000075116 -0.000191423
13 1 0.000147222 0.000114647 0.000200543
14 1 -0.000179144 0.000097304 -0.000161653
15 1 -0.000179144 0.000097304 0.000161653
16 1 0.000147222 0.000114647 -0.000200543
-------------------------------------------------------------------
Cartesian Forces: Max 0.000828263 RMS 0.000310048
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000611537 RMS 0.000186914
Search for a local minimum.
Step number 3 out of a maximum of 98
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= -5.07D-05 DEPred=-3.54D-05 R= 1.43D+00
SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4853D-01 1.0746D-01
Trust test= 1.43D+00 RLast= 3.58D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Eigenvalues --- 0.00667 0.01512 0.02267 0.02465 0.02734
Eigenvalues --- 0.04391 0.04524 0.05486 0.05553 0.06260
Eigenvalues --- 0.06442 0.06697 0.06935 0.07340 0.07947
Eigenvalues --- 0.07972 0.08076 0.08333 0.08364 0.08878
Eigenvalues --- 0.09303 0.10095 0.10635 0.14918 0.14933
Eigenvalues --- 0.16060 0.19382 0.21538 0.36434 0.36447
Eigenvalues --- 0.36697 0.36698 0.36702 0.36702 0.36737
Eigenvalues --- 0.36737 0.36737 0.37311 0.43875 0.46510
Eigenvalues --- 0.48131 0.48367
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-8.64304529D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.32222 -0.32222
Iteration 1 RMS(Cart)= 0.00339961 RMS(Int)= 0.00000848
Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000436
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436
ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.63570 -0.00059 -0.00032 -0.00149 -0.00181 2.63389
R2 4.12960 0.00056 -0.00111 0.01133 0.01021 4.13981
R3 2.05476 -0.00014 0.00000 -0.00033 -0.00032 2.05443
R4 2.05473 -0.00019 0.00016 -0.00051 -0.00035 2.05437
R5 2.63588 -0.00061 -0.00028 -0.00155 -0.00183 2.63405
R6 2.06234 -0.00014 0.00019 -0.00029 -0.00010 2.06224
R7 4.12884 0.00054 -0.00098 0.01102 0.01004 4.13888
R8 2.05477 -0.00014 0.00001 -0.00034 -0.00034 2.05443
R9 2.05475 -0.00021 0.00016 -0.00055 -0.00039 2.05436
R10 2.63588 -0.00061 -0.00028 -0.00155 -0.00183 2.63405
R11 2.05475 -0.00021 0.00016 -0.00055 -0.00039 2.05436
R12 2.05477 -0.00014 0.00001 -0.00034 -0.00034 2.05443
R13 2.63570 -0.00059 -0.00032 -0.00149 -0.00181 2.63389
R14 2.06234 -0.00014 0.00019 -0.00029 -0.00010 2.06224
R15 2.05473 -0.00019 0.00016 -0.00051 -0.00035 2.05437
R16 2.05476 -0.00014 0.00000 -0.00033 -0.00032 2.05443
A1 1.81233 -0.00004 -0.00102 -0.00078 -0.00180 1.81054
A2 2.08817 -0.00009 -0.00012 -0.00051 -0.00062 2.08755
A3 2.07287 0.00007 0.00070 0.00046 0.00115 2.07401
A4 1.77760 0.00023 0.00137 0.00350 0.00486 1.78246
A5 1.58887 -0.00016 -0.00131 -0.00264 -0.00395 1.58493
A6 1.99457 0.00001 -0.00006 -0.00002 -0.00007 1.99450
A7 2.12869 0.00024 0.00084 0.00154 0.00238 2.13107
A8 2.04440 -0.00009 -0.00010 -0.00021 -0.00032 2.04408
A9 2.04459 -0.00012 -0.00001 -0.00043 -0.00044 2.04414
A10 1.81246 -0.00003 -0.00105 -0.00072 -0.00176 1.81070
A11 2.08819 -0.00009 -0.00008 -0.00060 -0.00067 2.08751
A12 2.07275 0.00006 0.00071 0.00044 0.00114 2.07389
A13 1.77787 0.00022 0.00130 0.00335 0.00465 1.78252
A14 1.58868 -0.00014 -0.00146 -0.00231 -0.00376 1.58491
A15 1.99454 0.00001 0.00001 -0.00003 -0.00001 1.99453
A16 1.81246 -0.00003 -0.00105 -0.00072 -0.00176 1.81070
A17 1.58868 -0.00014 -0.00146 -0.00231 -0.00376 1.58491
A18 1.77787 0.00022 0.00130 0.00335 0.00465 1.78252
A19 2.07275 0.00006 0.00071 0.00044 0.00114 2.07389
A20 2.08819 -0.00009 -0.00008 -0.00060 -0.00067 2.08751
A21 1.99454 0.00001 0.00001 -0.00003 -0.00001 1.99453
A22 2.12869 0.00024 0.00084 0.00154 0.00238 2.13107
A23 2.04459 -0.00012 -0.00001 -0.00043 -0.00044 2.04414
A24 2.04440 -0.00009 -0.00010 -0.00021 -0.00032 2.04408
A25 1.81233 -0.00004 -0.00102 -0.00078 -0.00180 1.81054
A26 1.58887 -0.00016 -0.00131 -0.00264 -0.00395 1.58493
A27 1.77760 0.00023 0.00137 0.00350 0.00486 1.78246
A28 2.07287 0.00007 0.00070 0.00046 0.00115 2.07401
A29 2.08817 -0.00009 -0.00012 -0.00051 -0.00062 2.08755
A30 1.99457 0.00001 -0.00006 -0.00002 -0.00007 1.99450
D1 1.11045 -0.00007 0.00172 0.00068 0.00240 1.11286
D2 -1.63913 -0.00013 -0.00034 -0.00178 -0.00212 -1.64126
D3 3.07484 0.00014 0.00265 0.00425 0.00690 3.08174
D4 0.32525 0.00008 0.00058 0.00179 0.00237 0.32762
D5 -0.61747 0.00012 0.00365 0.00413 0.00778 -0.60969
D6 2.91613 0.00006 0.00159 0.00167 0.00325 2.91938
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09458 -0.00002 -0.00017 0.00042 0.00025 -2.09434
D9 2.17993 -0.00002 0.00005 0.00066 0.00071 2.18064
D10 -2.17993 0.00002 -0.00005 -0.00066 -0.00071 -2.18064
D11 2.00867 0.00000 -0.00021 -0.00024 -0.00046 2.00821
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09458 0.00002 0.00017 -0.00042 -0.00025 2.09434
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00867 0.00000 0.00021 0.00024 0.00046 -2.00821
D16 -1.11052 0.00006 -0.00171 -0.00071 -0.00242 -1.11294
D17 -3.07535 -0.00014 -0.00255 -0.00410 -0.00665 -3.08200
D18 0.61721 -0.00011 -0.00382 -0.00373 -0.00756 0.60964
D19 1.63903 0.00013 0.00034 0.00179 0.00213 1.64116
D20 -0.32580 -0.00008 -0.00050 -0.00160 -0.00210 -0.32790
D21 -2.91643 -0.00004 -0.00178 -0.00123 -0.00301 -2.91944
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09443 0.00002 0.00013 -0.00034 -0.00020 2.09423
D24 -2.18013 0.00002 -0.00005 -0.00053 -0.00057 -2.18070
D25 2.18013 -0.00002 0.00005 0.00053 0.00057 2.18070
D26 -2.00863 0.00000 0.00018 0.00019 0.00038 -2.00825
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09443 -0.00002 -0.00013 0.00034 0.00020 -2.09423
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00863 0.00000 -0.00018 -0.00019 -0.00038 2.00825
D31 1.11052 -0.00006 0.00171 0.00071 0.00242 1.11294
D32 -1.63903 -0.00013 -0.00034 -0.00179 -0.00213 -1.64116
D33 -0.61721 0.00011 0.00382 0.00373 0.00756 -0.60964
D34 2.91643 0.00004 0.00178 0.00123 0.00301 2.91944
D35 3.07535 0.00014 0.00255 0.00410 0.00665 3.08200
D36 0.32580 0.00008 0.00050 0.00160 0.00210 0.32790
D37 -1.11045 0.00007 -0.00172 -0.00068 -0.00240 -1.11286
D38 0.61747 -0.00012 -0.00365 -0.00413 -0.00778 0.60969
D39 -3.07484 -0.00014 -0.00265 -0.00425 -0.00690 -3.08174
D40 1.63913 0.00013 0.00034 0.00178 0.00212 1.64126
D41 -2.91613 -0.00006 -0.00159 -0.00167 -0.00325 -2.91938
D42 -0.32525 -0.00008 -0.00058 -0.00179 -0.00237 -0.32762
Item Value Threshold Converged?
Maximum Force 0.000612 0.000450 NO
RMS Force 0.000187 0.000300 YES
Maximum Displacement 0.014807 0.001800 NO
RMS Displacement 0.003402 0.001200 NO
Predicted change in Energy=-1.685821D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.695864 1.017110 1.095347
2 6 0 -0.369353 0.181380 1.426303
3 6 0 -0.379235 -1.172541 1.095099
4 6 0 -0.379235 -1.172541 -1.095099
5 6 0 -0.369353 0.181380 -1.426303
6 6 0 0.695864 1.017110 -1.095347
7 1 0 0.636993 2.078376 1.323742
8 1 0 -1.334817 0.655449 1.610846
9 1 0 -1.334817 0.655449 -1.610846
10 1 0 1.704531 0.611895 -1.110707
11 1 0 0.636993 2.078376 -1.323742
12 1 0 1.704531 0.611895 1.110707
13 1 0 -1.254904 -1.774975 1.323559
14 1 0 0.558244 -1.722749 1.110444
15 1 0 0.558244 -1.722749 -1.110444
16 1 0 -1.254904 -1.774975 -1.323559
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393795 0.000000
3 C 2.439346 1.393877 0.000000
4 C 3.278485 2.861934 2.190199 0.000000
5 C 2.862141 2.852605 2.861934 1.393877 0.000000
6 C 2.190695 2.862141 3.278485 2.439346 1.393795
7 H 1.087159 2.149848 3.413716 4.177556 3.489136
8 H 2.126077 1.091292 2.126188 3.402473 3.221977
9 H 3.402638 3.221977 3.402473 2.126188 1.091292
10 H 2.459326 3.304960 3.520210 2.743454 2.141481
11 H 2.642299 3.489136 4.177556 3.413716 2.149848
12 H 1.087127 2.141481 2.743454 3.520210 3.304960
13 H 3.413695 2.149902 1.087160 2.641899 3.489020
14 H 2.743354 2.141473 1.087121 2.458865 3.304728
15 H 3.520125 3.304728 2.458865 1.087121 2.141473
16 H 4.177600 3.489020 2.641899 1.087160 2.149902
6 7 8 9 10
6 C 0.000000
7 H 2.642299 0.000000
8 H 3.402638 2.448507 0.000000
9 H 2.126077 3.811110 3.221692 0.000000
10 H 1.087127 3.035909 4.079999 3.080531 0.000000
11 H 1.087159 2.647484 3.811110 2.448507 1.826359
12 H 2.459326 1.826359 3.080531 4.079999 2.221415
13 H 4.177600 4.292736 2.448648 3.811047 4.514539
14 H 3.520125 3.807919 3.080569 4.079819 3.420241
15 H 2.743354 4.514423 4.079819 3.080569 2.600873
16 H 3.413695 5.043390 3.811047 2.448648 3.807980
11 12 13 14 15
11 H 0.000000
12 H 3.035909 0.000000
13 H 5.043390 3.807980 0.000000
14 H 4.514423 2.600873 1.826377 0.000000
15 H 3.807919 3.420241 3.035557 2.220888 0.000000
16 H 4.292736 4.514539 2.647119 3.035557 1.826377
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176677 -1.219664 1.095347
2 6 0 0.411169 -0.000004 1.426303
3 6 0 -0.176677 1.219682 1.095099
4 6 0 -0.176677 1.219682 -1.095099
5 6 0 0.411169 -0.000004 -1.426303
6 6 0 -0.176677 -1.219664 -1.095347
7 1 0 0.343902 -2.146350 1.323742
8 1 0 1.486744 -0.000035 1.610846
9 1 0 1.486744 -0.000035 -1.610846
10 1 0 -1.260687 -1.300480 -1.110707
11 1 0 0.343902 -2.146350 -1.323742
12 1 0 -1.260687 -1.300480 1.110707
13 1 0 0.343844 2.146386 1.323559
14 1 0 -1.260690 1.300393 1.110444
15 1 0 -1.260690 1.300393 -1.110444
16 1 0 0.343844 2.146386 -1.323559
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4454987 3.5955854 2.2923800
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.4787482707 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
SCF Done: E(RB3LYP) = -234.543075141 A.U. after 9 cycles
Convg = 0.1528D-08 -V/T = 2.0102
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 0.000168442 0.000081799 0.000660933
2 6 -0.000086224 0.000048062 -0.000169629
3 6 0.000036231 -0.000173709 0.000606708
4 6 0.000036231 -0.000173709 -0.000606708
5 6 -0.000086224 0.000048062 0.000169629
6 6 0.000168442 0.000081799 -0.000660933
7 1 -0.000018803 0.000000774 -0.000077848
8 1 0.000088889 -0.000049441 0.000072869
9 1 0.000088889 -0.000049441 -0.000072869
10 1 -0.000109285 0.000002254 0.000065720
11 1 -0.000018803 0.000000774 0.000077848
12 1 -0.000109285 0.000002254 -0.000065720
13 1 -0.000009304 0.000012757 -0.000075428
14 1 -0.000069946 0.000077505 -0.000043931
15 1 -0.000069946 0.000077505 0.000043931
16 1 -0.000009304 0.000012757 0.000075428
-------------------------------------------------------------------
Cartesian Forces: Max 0.000660933 RMS 0.000200739
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000466443 RMS 0.000079150
Search for a local minimum.
Step number 4 out of a maximum of 98
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= -2.15D-05 DEPred=-1.69D-05 R= 1.28D+00
SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.4853D-01 9.1152D-02
Trust test= 1.28D+00 RLast= 3.04D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00666 0.01514 0.01734 0.02462 0.02491
Eigenvalues --- 0.04369 0.04524 0.05476 0.05733 0.06266
Eigenvalues --- 0.06462 0.06703 0.06921 0.07104 0.07554
Eigenvalues --- 0.07927 0.08071 0.08321 0.08364 0.08742
Eigenvalues --- 0.08893 0.10092 0.12504 0.14944 0.14958
Eigenvalues --- 0.16029 0.19381 0.21785 0.36434 0.36494
Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737
Eigenvalues --- 0.36737 0.36769 0.38652 0.43883 0.46511
Eigenvalues --- 0.48308 0.51113
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-2.18943264D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.46530 -0.57778 0.11247
Iteration 1 RMS(Cart)= 0.00218809 RMS(Int)= 0.00000270
Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000140
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140
ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.63389 0.00007 -0.00073 0.00044 -0.00029 2.63360
R2 4.13981 0.00047 0.00514 0.00568 0.01082 4.15064
R3 2.05443 -0.00001 -0.00015 0.00012 -0.00004 2.05440
R4 2.05437 -0.00010 -0.00022 -0.00004 -0.00026 2.05411
R5 2.63405 0.00007 -0.00075 0.00050 -0.00025 2.63379
R6 2.06224 -0.00009 -0.00011 -0.00001 -0.00012 2.06212
R7 4.13888 0.00044 0.00502 0.00542 0.01044 4.14931
R8 2.05443 -0.00002 -0.00016 0.00012 -0.00004 2.05439
R9 2.05436 -0.00010 -0.00024 -0.00001 -0.00025 2.05411
R10 2.63405 0.00007 -0.00075 0.00050 -0.00025 2.63379
R11 2.05436 -0.00010 -0.00024 -0.00001 -0.00025 2.05411
R12 2.05443 -0.00002 -0.00016 0.00012 -0.00004 2.05439
R13 2.63389 0.00007 -0.00073 0.00044 -0.00029 2.63360
R14 2.06224 -0.00009 -0.00011 -0.00001 -0.00012 2.06212
R15 2.05437 -0.00010 -0.00022 -0.00004 -0.00026 2.05411
R16 2.05443 -0.00001 -0.00015 0.00012 -0.00004 2.05440
A1 1.81054 -0.00001 -0.00048 -0.00088 -0.00136 1.80918
A2 2.08755 0.00003 -0.00025 0.00053 0.00028 2.08782
A3 2.07401 -0.00001 0.00029 0.00036 0.00065 2.07466
A4 1.78246 -0.00003 0.00178 -0.00048 0.00131 1.78376
A5 1.58493 -0.00004 -0.00138 -0.00131 -0.00269 1.58223
A6 1.99450 0.00002 -0.00001 0.00051 0.00050 1.99500
A7 2.13107 0.00004 0.00081 0.00077 0.00158 2.13265
A8 2.04408 -0.00001 -0.00011 0.00010 -0.00002 2.04406
A9 2.04414 -0.00002 -0.00020 0.00015 -0.00006 2.04408
A10 1.81070 -0.00001 -0.00045 -0.00083 -0.00129 1.80942
A11 2.08751 0.00003 -0.00029 0.00052 0.00023 2.08775
A12 2.07389 -0.00001 0.00028 0.00037 0.00065 2.07455
A13 1.78252 -0.00003 0.00171 -0.00050 0.00120 1.78372
A14 1.58491 -0.00003 -0.00124 -0.00128 -0.00252 1.58239
A15 1.99453 0.00002 -0.00001 0.00047 0.00047 1.99500
A16 1.81070 -0.00001 -0.00045 -0.00083 -0.00129 1.80942
A17 1.58491 -0.00003 -0.00124 -0.00128 -0.00252 1.58239
A18 1.78252 -0.00003 0.00171 -0.00050 0.00120 1.78372
A19 2.07389 -0.00001 0.00028 0.00037 0.00065 2.07455
A20 2.08751 0.00003 -0.00029 0.00052 0.00023 2.08775
A21 1.99453 0.00002 -0.00001 0.00047 0.00047 1.99500
A22 2.13107 0.00004 0.00081 0.00077 0.00158 2.13265
A23 2.04414 -0.00002 -0.00020 0.00015 -0.00006 2.04408
A24 2.04408 -0.00001 -0.00011 0.00010 -0.00002 2.04406
A25 1.81054 -0.00001 -0.00048 -0.00088 -0.00136 1.80918
A26 1.58493 -0.00004 -0.00138 -0.00131 -0.00269 1.58223
A27 1.78246 -0.00003 0.00178 -0.00048 0.00131 1.78376
A28 2.07401 -0.00001 0.00029 0.00036 0.00065 2.07466
A29 2.08755 0.00003 -0.00025 0.00053 0.00028 2.08782
A30 1.99450 0.00002 -0.00001 0.00051 0.00050 1.99500
D1 1.11286 -0.00001 0.00052 0.00137 0.00189 1.11475
D2 -1.64126 -0.00004 -0.00087 -0.00158 -0.00245 -1.64371
D3 3.08174 -0.00004 0.00229 0.00040 0.00269 3.08443
D4 0.32762 -0.00007 0.00090 -0.00255 -0.00165 0.32597
D5 -0.60969 0.00005 0.00235 0.00334 0.00568 -0.60400
D6 2.91938 0.00002 0.00096 0.00038 0.00134 2.92073
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09434 0.00002 0.00017 0.00014 0.00031 -2.09402
D9 2.18064 0.00001 0.00031 -0.00001 0.00030 2.18094
D10 -2.18064 -0.00001 -0.00031 0.00001 -0.00030 -2.18094
D11 2.00821 0.00001 -0.00014 0.00015 0.00001 2.00822
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09434 -0.00002 -0.00017 -0.00014 -0.00031 2.09402
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00821 -0.00001 0.00014 -0.00015 -0.00001 -2.00822
D16 -1.11294 0.00001 -0.00053 -0.00140 -0.00193 -1.11487
D17 -3.08200 0.00004 -0.00221 -0.00043 -0.00263 -3.08463
D18 0.60964 -0.00004 -0.00218 -0.00328 -0.00547 0.60418
D19 1.64116 0.00004 0.00087 0.00155 0.00242 1.64358
D20 -0.32790 0.00007 -0.00080 0.00252 0.00172 -0.32618
D21 -2.91944 -0.00001 -0.00078 -0.00034 -0.00112 -2.92056
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09423 -0.00002 -0.00014 -0.00011 -0.00025 2.09398
D24 -2.18070 -0.00001 -0.00025 0.00001 -0.00024 -2.18095
D25 2.18070 0.00001 0.00025 -0.00001 0.00024 2.18095
D26 -2.00825 -0.00001 0.00011 -0.00012 0.00000 -2.00826
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09423 0.00002 0.00014 0.00011 0.00025 -2.09398
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00825 0.00001 -0.00011 0.00012 0.00000 2.00826
D31 1.11294 -0.00001 0.00053 0.00140 0.00193 1.11487
D32 -1.64116 -0.00004 -0.00087 -0.00155 -0.00242 -1.64358
D33 -0.60964 0.00004 0.00218 0.00328 0.00547 -0.60418
D34 2.91944 0.00001 0.00078 0.00034 0.00112 2.92056
D35 3.08200 -0.00004 0.00221 0.00043 0.00263 3.08463
D36 0.32790 -0.00007 0.00080 -0.00252 -0.00172 0.32618
D37 -1.11286 0.00001 -0.00052 -0.00137 -0.00189 -1.11475
D38 0.60969 -0.00005 -0.00235 -0.00334 -0.00568 0.60400
D39 -3.08174 0.00004 -0.00229 -0.00040 -0.00269 -3.08443
D40 1.64126 0.00004 0.00087 0.00158 0.00245 1.64371
D41 -2.91938 -0.00002 -0.00096 -0.00038 -0.00134 -2.92073
D42 -0.32762 0.00007 -0.00090 0.00255 0.00165 -0.32597
Item Value Threshold Converged?
Maximum Force 0.000466 0.000450 NO
RMS Force 0.000079 0.000300 YES
Maximum Displacement 0.008026 0.001800 NO
RMS Displacement 0.002189 0.001200 NO
Predicted change in Energy=-5.527185D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.695943 1.017537 1.098212
2 6 0 -0.369305 0.181360 1.427291
3 6 0 -0.379494 -1.172852 1.097861
4 6 0 -0.379494 -1.172852 -1.097861
5 6 0 -0.369305 0.181360 -1.427291
6 6 0 0.695943 1.017537 -1.098212
7 1 0 0.637152 2.078489 1.327989
8 1 0 -1.334468 0.655245 1.613492
9 1 0 -1.334468 0.655245 -1.613492
10 1 0 1.704490 0.612291 -1.110642
11 1 0 0.637152 2.078489 -1.327989
12 1 0 1.704490 0.612291 1.110642
13 1 0 -1.254907 -1.775134 1.327596
14 1 0 0.557913 -1.722990 1.110465
15 1 0 0.557913 -1.722990 -1.110465
16 1 0 -1.254907 -1.775134 -1.327596
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393642 0.000000
3 C 2.440157 1.393743 0.000000
4 C 3.282849 2.865377 2.195721 0.000000
5 C 2.865678 2.854583 2.865377 1.393743 0.000000
6 C 2.196423 2.865678 3.282849 2.440157 1.393642
7 H 1.087140 2.149863 3.414344 4.182048 3.493368
8 H 2.125874 1.091227 2.125979 3.406662 3.225286
9 H 3.406928 3.225286 3.406662 2.125979 1.091227
10 H 2.461793 3.305667 3.522387 2.744064 2.141633
11 H 2.648683 3.493368 4.182048 3.414344 2.149863
12 H 1.086989 2.141633 2.744064 3.522387 3.305667
13 H 3.414300 2.149907 1.087139 2.648006 3.493074
14 H 2.744028 2.141649 1.086988 2.461318 3.305524
15 H 3.522470 3.305524 2.461318 1.086988 2.141649
16 H 4.182030 3.493074 2.648006 1.087139 2.149907
6 7 8 9 10
6 C 0.000000
7 H 2.648683 0.000000
8 H 3.406928 2.448351 0.000000
9 H 2.125874 3.816440 3.226984 0.000000
10 H 1.086989 3.039057 4.081424 3.080579 0.000000
11 H 1.087140 2.655978 3.816440 2.448351 1.826523
12 H 2.461793 1.826523 3.080579 4.081424 2.221284
13 H 4.182030 4.293052 2.448429 3.816159 4.516950
14 H 3.522470 3.808521 3.080607 4.081305 3.420745
15 H 2.744028 4.517032 4.081305 3.080607 2.601572
16 H 3.414300 5.048012 3.816159 2.448429 3.808530
11 12 13 14 15
11 H 0.000000
12 H 3.039057 0.000000
13 H 5.048012 3.808530 0.000000
14 H 4.517032 2.601572 1.826522 0.000000
15 H 3.808521 3.420745 3.038615 2.220931 0.000000
16 H 4.293052 4.516950 2.655193 3.038615 1.826522
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176606 -1.220074 1.098212
2 6 0 0.411082 -0.000006 1.427291
3 6 0 -0.176606 1.220083 1.097861
4 6 0 -0.176606 1.220083 -1.097861
5 6 0 0.411082 -0.000006 -1.427291
6 6 0 -0.176606 -1.220074 -1.098212
7 1 0 0.343755 -2.146518 1.327989
8 1 0 1.486306 -0.000013 1.613492
9 1 0 1.486306 -0.000013 -1.613492
10 1 0 -1.260522 -1.300799 -1.110642
11 1 0 0.343755 -2.146518 -1.327989
12 1 0 -1.260522 -1.300799 1.110642
13 1 0 0.343762 2.146534 1.327596
14 1 0 -1.260521 1.300773 1.110465
15 1 0 -1.260521 1.300773 -1.110465
16 1 0 0.343762 2.146534 -1.327596
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4436867 3.5849363 2.2874101
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.3446571058 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
SCF Done: E(RB3LYP) = -234.543083674 A.U. after 8 cycles
Convg = 0.5061D-08 -V/T = 2.0102
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 0.000090493 -0.000002799 0.000529563
2 6 -0.000060629 0.000050154 -0.000138669
3 6 0.000053289 -0.000078229 0.000447185
4 6 0.000053289 -0.000078229 -0.000447185
5 6 -0.000060629 0.000050154 0.000138669
6 6 0.000090493 -0.000002799 -0.000529563
7 1 -0.000037469 0.000009077 -0.000172655
8 1 0.000053452 -0.000029472 0.000071428
9 1 0.000053452 -0.000029472 -0.000071428
10 1 -0.000055906 -0.000023899 0.000024239
11 1 -0.000037469 0.000009077 0.000172655
12 1 -0.000055906 -0.000023899 -0.000024239
13 1 -0.000026846 0.000020982 -0.000164136
14 1 -0.000016383 0.000054185 -0.000004890
15 1 -0.000016383 0.000054185 0.000004890
16 1 -0.000026846 0.000020982 0.000164136
-------------------------------------------------------------------
Cartesian Forces: Max 0.000529563 RMS 0.000157946
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000292102 RMS 0.000061461
Search for a local minimum.
Step number 5 out of a maximum of 98
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= -8.53D-06 DEPred=-5.53D-06 R= 1.54D+00
SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4853D-01 6.6013D-02
Trust test= 1.54D+00 RLast= 2.20D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00666 0.01061 0.01516 0.02459 0.02473
Eigenvalues --- 0.04355 0.04528 0.05470 0.05810 0.06280
Eigenvalues --- 0.06474 0.06568 0.06702 0.06909 0.07527
Eigenvalues --- 0.07919 0.08071 0.08316 0.08364 0.08900
Eigenvalues --- 0.08922 0.10084 0.13317 0.14966 0.14981
Eigenvalues --- 0.16006 0.19377 0.22562 0.36434 0.36498
Eigenvalues --- 0.36698 0.36701 0.36702 0.36737 0.36737
Eigenvalues --- 0.36737 0.36804 0.38302 0.43894 0.46516
Eigenvalues --- 0.48320 0.50935
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
RFO step: Lambda=-1.43758255D-06.
DidBck=F Rises=F RFO-DIIS coefs: 2.13304 -1.31537 0.12530 0.05703
Iteration 1 RMS(Cart)= 0.00195864 RMS(Int)= 0.00000327
Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000248
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248
ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.63360 -0.00002 0.00006 -0.00062 -0.00056 2.63304
R2 4.15064 0.00029 0.01060 0.00309 0.01369 4.16433
R3 2.05440 -0.00003 0.00002 -0.00015 -0.00013 2.05426
R4 2.05411 -0.00004 -0.00026 0.00004 -0.00022 2.05389
R5 2.63379 0.00000 0.00010 -0.00054 -0.00044 2.63335
R6 2.06212 -0.00005 -0.00015 0.00002 -0.00013 2.06199
R7 4.14931 0.00025 0.01017 0.00234 0.01251 4.16182
R8 2.05439 -0.00002 0.00002 -0.00014 -0.00013 2.05427
R9 2.05411 -0.00004 -0.00024 0.00003 -0.00021 2.05390
R10 2.63379 0.00000 0.00010 -0.00054 -0.00044 2.63335
R11 2.05411 -0.00004 -0.00024 0.00003 -0.00021 2.05390
R12 2.05439 -0.00002 0.00002 -0.00014 -0.00013 2.05427
R13 2.63360 -0.00002 0.00006 -0.00062 -0.00056 2.63304
R14 2.06212 -0.00005 -0.00015 0.00002 -0.00013 2.06199
R15 2.05411 -0.00004 -0.00026 0.00004 -0.00022 2.05389
R16 2.05440 -0.00003 0.00002 -0.00015 -0.00013 2.05426
A1 1.80918 0.00000 -0.00103 -0.00068 -0.00171 1.80747
A2 2.08782 0.00005 0.00045 0.00024 0.00068 2.08850
A3 2.07466 -0.00002 0.00040 0.00044 0.00084 2.07550
A4 1.78376 -0.00012 0.00035 -0.00124 -0.00089 1.78287
A5 1.58223 0.00001 -0.00210 -0.00056 -0.00266 1.57957
A6 1.99500 0.00002 0.00059 0.00065 0.00124 1.99624
A7 2.13265 -0.00007 0.00120 -0.00009 0.00111 2.13376
A8 2.04406 0.00004 0.00005 0.00028 0.00033 2.04439
A9 2.04408 0.00003 0.00002 0.00027 0.00029 2.04437
A10 1.80942 0.00001 -0.00095 -0.00054 -0.00149 1.80793
A11 2.08775 0.00005 0.00040 0.00020 0.00059 2.08834
A12 2.07455 -0.00002 0.00041 0.00038 0.00078 2.07532
A13 1.78372 -0.00012 0.00029 -0.00121 -0.00093 1.78280
A14 1.58239 0.00002 -0.00191 -0.00044 -0.00235 1.58005
A15 1.99500 0.00002 0.00053 0.00060 0.00112 1.99612
A16 1.80942 0.00001 -0.00095 -0.00054 -0.00149 1.80793
A17 1.58239 0.00002 -0.00191 -0.00044 -0.00235 1.58005
A18 1.78372 -0.00012 0.00029 -0.00121 -0.00093 1.78280
A19 2.07455 -0.00002 0.00041 0.00038 0.00078 2.07532
A20 2.08775 0.00005 0.00040 0.00020 0.00059 2.08834
A21 1.99500 0.00002 0.00053 0.00060 0.00112 1.99612
A22 2.13265 -0.00007 0.00120 -0.00009 0.00111 2.13376
A23 2.04408 0.00003 0.00002 0.00027 0.00029 2.04437
A24 2.04406 0.00004 0.00005 0.00028 0.00033 2.04439
A25 1.80918 0.00000 -0.00103 -0.00068 -0.00171 1.80747
A26 1.58223 0.00001 -0.00210 -0.00056 -0.00266 1.57957
A27 1.78376 -0.00012 0.00035 -0.00124 -0.00089 1.78287
A28 2.07466 -0.00002 0.00040 0.00044 0.00084 2.07550
A29 2.08782 0.00005 0.00045 0.00024 0.00068 2.08850
A30 1.99500 0.00002 0.00059 0.00065 0.00124 1.99624
D1 1.11475 0.00003 0.00140 0.00132 0.00272 1.11747
D2 -1.64371 0.00002 -0.00233 -0.00013 -0.00246 -1.64617
D3 3.08443 -0.00009 0.00132 -0.00061 0.00071 3.08514
D4 0.32597 -0.00010 -0.00240 -0.00207 -0.00447 0.32150
D5 -0.60400 0.00003 0.00437 0.00225 0.00663 -0.59738
D6 2.92073 0.00002 0.00065 0.00079 0.00144 2.92217
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09402 0.00002 0.00034 -0.00019 0.00015 -2.09388
D9 2.18094 0.00001 0.00021 -0.00059 -0.00038 2.18056
D10 -2.18094 -0.00001 -0.00021 0.00059 0.00038 -2.18056
D11 2.00822 0.00001 0.00013 0.00039 0.00053 2.00875
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09402 -0.00002 -0.00034 0.00019 -0.00015 2.09388
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00822 -0.00001 -0.00013 -0.00039 -0.00053 -2.00875
D16 -1.11487 -0.00003 -0.00144 -0.00139 -0.00283 -1.11770
D17 -3.08463 0.00009 -0.00132 0.00043 -0.00089 -3.08553
D18 0.60418 -0.00002 -0.00414 -0.00211 -0.00625 0.59793
D19 1.64358 -0.00002 0.00230 0.00007 0.00236 1.64595
D20 -0.32618 0.00010 0.00241 0.00188 0.00430 -0.32188
D21 -2.92056 -0.00001 -0.00040 -0.00065 -0.00105 -2.92161
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09398 -0.00002 -0.00027 0.00018 -0.00009 2.09390
D24 -2.18095 -0.00001 -0.00016 0.00056 0.00040 -2.18055
D25 2.18095 0.00001 0.00016 -0.00056 -0.00040 2.18055
D26 -2.00826 -0.00001 -0.00010 -0.00038 -0.00048 -2.00874
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09398 0.00002 0.00027 -0.00018 0.00009 -2.09390
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00826 0.00001 0.00010 0.00038 0.00048 2.00874
D31 1.11487 0.00003 0.00144 0.00139 0.00283 1.11770
D32 -1.64358 0.00002 -0.00230 -0.00007 -0.00236 -1.64595
D33 -0.60418 0.00002 0.00414 0.00211 0.00625 -0.59793
D34 2.92056 0.00001 0.00040 0.00065 0.00105 2.92161
D35 3.08463 -0.00009 0.00132 -0.00043 0.00089 3.08553
D36 0.32618 -0.00010 -0.00241 -0.00188 -0.00430 0.32188
D37 -1.11475 -0.00003 -0.00140 -0.00132 -0.00272 -1.11747
D38 0.60400 -0.00003 -0.00437 -0.00225 -0.00663 0.59738
D39 -3.08443 0.00009 -0.00132 0.00061 -0.00071 -3.08514
D40 1.64371 -0.00002 0.00233 0.00013 0.00246 1.64617
D41 -2.92073 -0.00002 -0.00065 -0.00079 -0.00144 -2.92217
D42 -0.32597 0.00010 0.00240 0.00207 0.00447 -0.32150
Item Value Threshold Converged?
Maximum Force 0.000292 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.006847 0.001800 NO
RMS Displacement 0.001959 0.001200 NO
Predicted change in Energy=-4.199357D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.696118 1.017625 1.101835
2 6 0 -0.369480 0.181455 1.428526
3 6 0 -0.379439 -1.173021 1.101171
4 6 0 -0.379439 -1.173021 -1.101171
5 6 0 -0.369480 0.181455 -1.428526
6 6 0 0.696118 1.017625 -1.101835
7 1 0 0.637089 2.078701 1.330648
8 1 0 -1.334350 0.655153 1.616298
9 1 0 -1.334350 0.655153 -1.616298
10 1 0 1.704458 0.612097 -1.111373
11 1 0 0.637089 2.078701 -1.330648
12 1 0 1.704458 0.612097 1.111373
13 1 0 -1.255109 -1.775190 1.329908
14 1 0 0.558036 -1.722875 1.111225
15 1 0 0.558036 -1.722875 -1.111225
16 1 0 -1.255109 -1.775190 -1.329908
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393343 0.000000
3 C 2.440442 1.393509 0.000000
4 C 3.287703 2.869508 2.202342 0.000000
5 C 2.870088 2.857053 2.869508 1.393509 0.000000
6 C 2.203670 2.870088 3.287703 2.440442 1.393343
7 H 1.087070 2.149954 3.414628 4.185782 3.496536
8 H 2.125761 1.091157 2.125896 3.411556 3.228981
9 H 3.412101 3.228981 3.411556 2.125896 1.091157
10 H 2.465662 3.307228 3.524858 2.743972 2.141788
11 H 2.654494 3.496536 4.185782 3.414628 2.149954
12 H 1.086873 2.141788 2.743972 3.524858 3.307228
13 H 3.414545 2.150006 1.087072 2.653216 3.495964
14 H 2.743992 2.141831 1.086876 2.464933 3.307128
15 H 3.525200 3.307128 2.464933 1.086876 2.141831
16 H 4.185747 3.495964 2.653216 1.087072 2.150006
6 7 8 9 10
6 C 0.000000
7 H 2.654494 0.000000
8 H 3.412101 2.448399 0.000000
9 H 2.125761 3.820675 3.232596 0.000000
10 H 1.086873 3.041984 4.083674 3.080773 0.000000
11 H 1.087070 2.661296 3.820675 2.448399 1.827097
12 H 2.465662 1.827097 3.080773 4.083674 2.222745
13 H 4.185747 4.293354 2.448441 3.820075 4.518632
14 H 3.525200 3.808723 3.080786 4.083567 3.421450
15 H 2.743992 4.518957 4.083567 3.080786 2.601226
16 H 3.414545 5.050886 3.820075 2.448441 3.808666
11 12 13 14 15
11 H 0.000000
12 H 3.041984 0.000000
13 H 5.050886 3.808666 0.000000
14 H 4.518957 2.601226 1.827034 0.000000
15 H 3.808723 3.421450 3.041277 2.222450 0.000000
16 H 4.293354 4.518632 2.659817 3.041277 1.827034
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176718 -1.220222 1.101835
2 6 0 0.411290 -0.000007 1.428526
3 6 0 -0.176718 1.220220 1.101171
4 6 0 -0.176718 1.220220 -1.101171
5 6 0 0.411290 -0.000007 -1.428526
6 6 0 -0.176718 -1.220222 -1.101835
7 1 0 0.343909 -2.146674 1.330648
8 1 0 1.486170 0.000022 1.616298
9 1 0 1.486170 0.000022 -1.616298
10 1 0 -1.260572 -1.300601 -1.111373
11 1 0 0.343909 -2.146674 -1.330648
12 1 0 -1.260572 -1.300601 1.111373
13 1 0 0.343932 2.146680 1.329908
14 1 0 -1.260569 1.300626 1.111225
15 1 0 -1.260569 1.300626 -1.111225
16 1 0 0.343932 2.146680 -1.329908
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4427655 3.5720541 2.2820421
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.1983867140 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A') (A") (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
SCF Done: E(RB3LYP) = -234.543090362 A.U. after 8 cycles
Convg = 0.5236D-08 -V/T = 2.0102
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 0.000005072 -0.000021360 0.000314070
2 6 0.000002582 0.000057003 -0.000098685
3 6 0.000013277 -0.000043751 0.000160047
4 6 0.000013277 -0.000043751 -0.000160047
5 6 0.000002582 0.000057003 0.000098685
6 6 0.000005072 -0.000021360 -0.000314070
7 1 -0.000010980 0.000012397 -0.000159350
8 1 0.000016623 -0.000008520 0.000023523
9 1 0.000016623 -0.000008520 -0.000023523
10 1 -0.000017062 -0.000017004 -0.000000318
11 1 -0.000010980 0.000012397 0.000159350
12 1 -0.000017062 -0.000017004 0.000000318
13 1 -0.000013463 -0.000001148 -0.000145532
14 1 0.000003951 0.000022383 0.000023997
15 1 0.000003951 0.000022383 -0.000023997
16 1 -0.000013463 -0.000001148 0.000145532
-------------------------------------------------------------------
Cartesian Forces: Max 0.000314070 RMS 0.000088841
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000120456 RMS 0.000045096
Search for a local minimum.
Step number 6 out of a maximum of 98
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= -6.69D-06 DEPred=-4.20D-06 R= 1.59D+00
SS= 1.41D+00 RLast= 2.65D-02 DXNew= 8.4853D-01 7.9633D-02
Trust test= 1.59D+00 RLast= 2.65D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00665 0.00835 0.01518 0.02396 0.02455
Eigenvalues --- 0.04345 0.04538 0.04796 0.05467 0.06278
Eigenvalues --- 0.06483 0.06695 0.06850 0.06894 0.07491
Eigenvalues --- 0.07918 0.08090 0.08314 0.08362 0.08902
Eigenvalues --- 0.09278 0.10070 0.12074 0.14993 0.15005
Eigenvalues --- 0.15978 0.19365 0.21744 0.36434 0.36476
Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737
Eigenvalues --- 0.36737 0.36768 0.38095 0.43907 0.46521
Eigenvalues --- 0.48382 0.51157
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
RFO step: Lambda=-6.88340216D-07.
DidBck=F Rises=F RFO-DIIS coefs: 2.28405 -2.09296 0.68485 0.17656 -0.05250
Iteration 1 RMS(Cart)= 0.00109787 RMS(Int)= 0.00000381
Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000319
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319
ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.63304 -0.00005 -0.00032 -0.00019 -0.00051 2.63253
R2 4.16433 0.00010 0.00738 0.00139 0.00877 4.17310
R3 2.05426 -0.00002 -0.00010 -0.00007 -0.00017 2.05410
R4 2.05389 -0.00001 0.00000 -0.00013 -0.00013 2.05376
R5 2.63335 0.00002 -0.00018 0.00002 -0.00016 2.63319
R6 2.06199 -0.00001 -0.00003 -0.00008 -0.00011 2.06188
R7 4.16182 0.00002 0.00622 -0.00032 0.00590 4.16772
R8 2.05427 -0.00002 -0.00009 -0.00007 -0.00016 2.05411
R9 2.05390 -0.00001 0.00001 -0.00013 -0.00012 2.05378
R10 2.63335 0.00002 -0.00018 0.00002 -0.00016 2.63319
R11 2.05390 -0.00001 0.00001 -0.00013 -0.00012 2.05378
R12 2.05427 -0.00002 -0.00009 -0.00007 -0.00016 2.05411
R13 2.63304 -0.00005 -0.00032 -0.00019 -0.00051 2.63253
R14 2.06199 -0.00001 -0.00003 -0.00008 -0.00011 2.06188
R15 2.05389 -0.00001 0.00000 -0.00013 -0.00013 2.05376
R16 2.05426 -0.00002 -0.00010 -0.00007 -0.00017 2.05410
A1 1.80747 -0.00002 -0.00104 -0.00045 -0.00149 1.80597
A2 2.08850 0.00006 0.00071 0.00041 0.00111 2.08961
A3 2.07550 -0.00002 0.00052 0.00004 0.00056 2.07606
A4 1.78287 -0.00012 -0.00258 -0.00032 -0.00290 1.77997
A5 1.57957 0.00004 -0.00096 0.00006 -0.00090 1.57867
A6 1.99624 0.00001 0.00118 -0.00008 0.00109 1.99733
A7 2.13376 -0.00004 0.00000 0.00032 0.00032 2.13408
A8 2.04439 0.00002 0.00047 -0.00016 0.00031 2.04470
A9 2.04437 0.00002 0.00047 -0.00020 0.00027 2.04464
A10 1.80793 -0.00001 -0.00083 -0.00013 -0.00096 1.80696
A11 2.08834 0.00006 0.00064 0.00028 0.00092 2.08926
A12 2.07532 -0.00002 0.00045 -0.00009 0.00035 2.07568
A13 1.78280 -0.00012 -0.00253 -0.00029 -0.00282 1.77998
A14 1.58005 0.00005 -0.00075 0.00037 -0.00037 1.57968
A15 1.99612 0.00000 0.00107 -0.00017 0.00090 1.99702
A16 1.80793 -0.00001 -0.00083 -0.00013 -0.00096 1.80696
A17 1.58005 0.00005 -0.00075 0.00037 -0.00037 1.57968
A18 1.78280 -0.00012 -0.00253 -0.00029 -0.00282 1.77998
A19 2.07532 -0.00002 0.00045 -0.00009 0.00035 2.07568
A20 2.08834 0.00006 0.00064 0.00028 0.00092 2.08926
A21 1.99612 0.00000 0.00107 -0.00017 0.00090 1.99702
A22 2.13376 -0.00004 0.00000 0.00032 0.00032 2.13408
A23 2.04437 0.00002 0.00047 -0.00020 0.00027 2.04464
A24 2.04439 0.00002 0.00047 -0.00016 0.00031 2.04470
A25 1.80747 -0.00002 -0.00104 -0.00045 -0.00149 1.80597
A26 1.57957 0.00004 -0.00096 0.00006 -0.00090 1.57867
A27 1.78287 -0.00012 -0.00258 -0.00032 -0.00290 1.77997
A28 2.07550 -0.00002 0.00052 0.00004 0.00056 2.07606
A29 2.08850 0.00006 0.00071 0.00041 0.00111 2.08961
A30 1.99624 0.00001 0.00118 -0.00008 0.00109 1.99733
D1 1.11747 0.00005 0.00195 0.00035 0.00230 1.11977
D2 -1.64617 0.00005 -0.00097 0.00052 -0.00045 -1.64662
D3 3.08514 -0.00008 -0.00169 -0.00016 -0.00186 3.08328
D4 0.32150 -0.00009 -0.00461 0.00000 -0.00461 0.31689
D5 -0.59738 0.00002 0.00354 0.00054 0.00408 -0.59330
D6 2.92217 0.00002 0.00062 0.00070 0.00132 2.92349
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09388 0.00001 -0.00012 0.00001 -0.00010 -2.09398
D9 2.18056 0.00001 -0.00081 0.00012 -0.00069 2.17987
D10 -2.18056 -0.00001 0.00081 -0.00012 0.00069 -2.17987
D11 2.00875 0.00000 0.00069 -0.00011 0.00059 2.00933
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09388 -0.00001 0.00012 -0.00001 0.00010 2.09398
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00875 0.00000 -0.00069 0.00011 -0.00059 -2.00933
D16 -1.11770 -0.00005 -0.00205 -0.00051 -0.00257 -1.12026
D17 -3.08553 0.00007 0.00139 -0.00019 0.00120 -3.08432
D18 0.59793 0.00000 -0.00329 -0.00017 -0.00346 0.59447
D19 1.64595 -0.00005 0.00087 -0.00067 0.00020 1.64614
D20 -0.32188 0.00007 0.00431 -0.00035 0.00397 -0.31792
D21 -2.92161 0.00000 -0.00037 -0.00033 -0.00070 -2.92231
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09390 -0.00001 0.00013 -0.00001 0.00012 2.09401
D24 -2.18055 -0.00001 0.00077 -0.00012 0.00064 -2.17991
D25 2.18055 0.00001 -0.00077 0.00012 -0.00064 2.17991
D26 -2.00874 0.00000 -0.00063 0.00011 -0.00052 -2.00926
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09390 0.00001 -0.00013 0.00001 -0.00012 -2.09401
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00874 0.00000 0.00063 -0.00011 0.00052 2.00926
D31 1.11770 0.00005 0.00205 0.00051 0.00257 1.12026
D32 -1.64595 0.00005 -0.00087 0.00067 -0.00020 -1.64614
D33 -0.59793 0.00000 0.00329 0.00017 0.00346 -0.59447
D34 2.92161 0.00000 0.00037 0.00033 0.00070 2.92231
D35 3.08553 -0.00007 -0.00139 0.00019 -0.00120 3.08432
D36 0.32188 -0.00007 -0.00431 0.00035 -0.00397 0.31792
D37 -1.11747 -0.00005 -0.00195 -0.00035 -0.00230 -1.11977
D38 0.59738 -0.00002 -0.00354 -0.00054 -0.00408 0.59330
D39 -3.08514 0.00008 0.00169 0.00016 0.00186 -3.08328
D40 1.64617 -0.00005 0.00097 -0.00052 0.00045 1.64662
D41 -2.92217 -0.00002 -0.00062 -0.00070 -0.00132 -2.92349
D42 -0.32150 0.00009 0.00461 0.00000 0.00461 -0.31689
Item Value Threshold Converged?
Maximum Force 0.000120 0.000450 YES
RMS Force 0.000045 0.000300 YES
Maximum Displacement 0.004383 0.001800 NO
RMS Displacement 0.001098 0.001200 YES
Predicted change in Energy=-1.150386D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.696365 1.017459 1.104154
2 6 0 -0.369777 0.181617 1.428763
3 6 0 -0.379166 -1.173094 1.102733
4 6 0 -0.379166 -1.173094 -1.102733
5 6 0 -0.369777 0.181617 -1.428763
6 6 0 0.696365 1.017459 -1.104154
7 1 0 0.637037 2.079091 1.329865
8 1 0 -1.334644 0.655277 1.616313
9 1 0 -1.334644 0.655277 -1.616313
10 1 0 1.704511 0.611618 -1.112710
11 1 0 0.637037 2.079091 -1.329865
12 1 0 1.704511 0.611618 1.112710
13 1 0 -1.255428 -1.775389 1.328456
14 1 0 0.558425 -1.722632 1.112384
15 1 0 0.558425 -1.722632 -1.112384
16 1 0 -1.255428 -1.775389 -1.328456
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393076 0.000000
3 C 2.440346 1.393422 0.000000
4 C 3.290234 2.871202 2.205465 0.000000
5 C 2.872449 2.857527 2.871202 1.393422 0.000000
6 C 2.208309 2.872449 3.290234 2.440346 1.393076
7 H 1.086981 2.150317 3.414816 4.186515 3.496300
8 H 2.125672 1.091100 2.125946 3.413076 3.229213
9 H 3.414252 3.229213 3.413076 2.125946 1.091100
10 H 2.468917 3.308573 3.526342 2.743539 2.141835
11 H 2.656131 3.496300 4.186515 3.414816 2.150317
12 H 1.086802 2.141835 2.743539 3.526342 3.308573
13 H 3.414645 2.150421 1.086989 2.653539 3.495212
14 H 2.743573 2.141919 1.086812 2.467348 3.308346
15 H 3.527062 3.308346 2.467348 1.086812 2.141919
16 H 4.186536 3.495212 2.653539 1.086989 2.150421
6 7 8 9 10
6 C 0.000000
7 H 2.656131 0.000000
8 H 3.414252 2.448842 0.000000
9 H 2.125672 3.820307 3.232626 0.000000
10 H 1.086802 3.042885 4.084842 3.080907 0.000000
11 H 1.086981 2.659730 3.820307 2.448842 1.827604
12 H 2.468917 1.827604 3.080907 4.084842 2.225420
13 H 4.186536 4.294001 2.448933 3.819172 4.518664
14 H 3.527062 3.808750 3.080926 4.084599 3.422467
15 H 2.743573 4.519277 4.084599 3.080926 2.600430
16 H 3.414645 5.050259 3.819172 2.448933 3.808620
11 12 13 14 15
11 H 0.000000
12 H 3.042885 0.000000
13 H 5.050259 3.808620 0.000000
14 H 4.519277 2.600430 1.827438 0.000000
15 H 3.808750 3.422467 3.041471 2.224768 0.000000
16 H 4.294001 4.518664 2.656912 3.041471 1.827438
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176953 -1.220176 1.104154
2 6 0 0.411679 -0.000012 1.428763
3 6 0 -0.176953 1.220170 1.102733
4 6 0 -0.176953 1.220170 -1.102733
5 6 0 0.411679 -0.000012 -1.428763
6 6 0 -0.176953 -1.220176 -1.104154
7 1 0 0.344194 -2.146993 1.329865
8 1 0 1.486539 0.000057 1.616313
9 1 0 1.486539 0.000057 -1.616313
10 1 0 -1.260771 -1.300196 -1.112710
11 1 0 0.344194 -2.146993 -1.329865
12 1 0 -1.260771 -1.300196 1.112710
13 1 0 0.344167 2.147007 1.328456
14 1 0 -1.260769 1.300234 1.112384
15 1 0 -1.260769 1.300234 -1.112384
16 1 0 0.344167 2.147007 -1.328456
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4422785 3.5660654 2.2798105
Standard basis: 6-31G(d) (6D, 7F)
There are 55 symmetry adapted basis functions of A' symmetry.
There are 55 symmetry adapted basis functions of A" 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 225.1341706283 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A") (A') (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
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=19758173.
SCF Done: E(RB3LYP) = -234.543093333 A.U. after 9 cycles
Convg = 0.2849D-08 -V/T = 2.0102
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 -0.000084333 -0.000052092 0.000172250
2 6 0.000080274 0.000092987 -0.000001760
3 6 -0.000020687 -0.000029702 -0.000148020
4 6 -0.000020687 -0.000029702 0.000148020
5 6 0.000080274 0.000092987 0.000001760
6 6 -0.000084333 -0.000052092 -0.000172250
7 1 0.000005692 0.000003613 -0.000030791
8 1 -0.000015740 0.000007796 -0.000022958
9 1 -0.000015740 0.000007796 0.000022958
10 1 0.000016281 -0.000002038 0.000014306
11 1 0.000005692 0.000003613 0.000030791
12 1 0.000016281 -0.000002038 -0.000014306
13 1 0.000004158 -0.000008272 -0.000010274
14 1 0.000014354 -0.000012292 0.000034723
15 1 0.000014354 -0.000012292 -0.000034723
16 1 0.000004158 -0.000008272 0.000010274
-------------------------------------------------------------------
Cartesian Forces: Max 0.000172250 RMS 0.000058405
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000103802 RMS 0.000024877
Search for a local minimum.
Step number 7 out of a maximum of 98
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 7
DE= -2.97D-06 DEPred=-1.15D-06 R= 2.58D+00
SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4968D-02
Trust test= 2.58D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00664 0.00785 0.01520 0.02406 0.02453
Eigenvalues --- 0.03512 0.04344 0.04572 0.05469 0.06414
Eigenvalues --- 0.06483 0.06687 0.06884 0.06907 0.07376
Eigenvalues --- 0.07925 0.08228 0.08359 0.08470 0.08896
Eigenvalues --- 0.08953 0.09758 0.10162 0.15007 0.15018
Eigenvalues --- 0.15958 0.19353 0.21782 0.36434 0.36494
Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737
Eigenvalues --- 0.36737 0.36762 0.39619 0.43912 0.46523
Eigenvalues --- 0.48689 0.51556
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3
RFO step: Lambda=-1.61132304D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.09223 0.06438 -0.32147 0.17060 -0.00574
Iteration 1 RMS(Cart)= 0.00041669 RMS(Int)= 0.00000074
Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000072
ClnCor: largest displacement from symmetrization is 4.85D-09 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.63253 -0.00009 -0.00010 -0.00020 -0.00030 2.63224
R2 4.17310 0.00008 0.00123 0.00178 0.00301 4.17611
R3 2.05410 0.00000 -0.00003 -0.00002 -0.00005 2.05405
R4 2.05376 0.00002 -0.00001 0.00001 0.00000 2.05376
R5 2.63319 0.00005 -0.00005 0.00014 0.00008 2.63327
R6 2.06188 0.00001 -0.00001 0.00002 0.00000 2.06188
R7 4.16772 -0.00010 0.00084 -0.00086 -0.00002 4.16771
R8 2.05411 0.00000 -0.00003 -0.00001 -0.00004 2.05407
R9 2.05378 0.00002 0.00000 0.00002 0.00001 2.05379
R10 2.63319 0.00005 -0.00005 0.00014 0.00008 2.63327
R11 2.05378 0.00002 0.00000 0.00002 0.00001 2.05379
R12 2.05411 0.00000 -0.00003 -0.00001 -0.00004 2.05407
R13 2.63253 -0.00009 -0.00010 -0.00020 -0.00030 2.63224
R14 2.06188 0.00001 -0.00001 0.00002 0.00000 2.06188
R15 2.05376 0.00002 -0.00001 0.00001 0.00000 2.05376
R16 2.05410 0.00000 -0.00003 -0.00002 -0.00005 2.05405
A1 1.80597 -0.00002 -0.00019 -0.00042 -0.00061 1.80536
A2 2.08961 0.00002 0.00016 0.00021 0.00036 2.08997
A3 2.07606 0.00000 0.00008 0.00015 0.00023 2.07629
A4 1.77997 -0.00002 -0.00059 -0.00019 -0.00079 1.77918
A5 1.57867 0.00001 -0.00008 -0.00015 -0.00023 1.57844
A6 1.99733 0.00000 0.00021 0.00003 0.00024 1.99757
A7 2.13408 0.00000 -0.00004 0.00010 0.00006 2.13414
A8 2.04470 0.00000 0.00008 -0.00006 0.00002 2.04472
A9 2.04464 0.00000 0.00008 -0.00007 0.00001 2.04465
A10 1.80696 0.00000 -0.00012 0.00006 -0.00006 1.80691
A11 2.08926 0.00001 0.00014 0.00003 0.00017 2.08942
A12 2.07568 -0.00001 0.00005 -0.00004 0.00001 2.07569
A13 1.77998 -0.00002 -0.00058 -0.00016 -0.00074 1.77924
A14 1.57968 0.00004 -0.00001 0.00031 0.00030 1.57998
A15 1.99702 -0.00001 0.00018 -0.00010 0.00008 1.99710
A16 1.80696 0.00000 -0.00012 0.00006 -0.00006 1.80691
A17 1.57968 0.00004 -0.00001 0.00031 0.00030 1.57998
A18 1.77998 -0.00002 -0.00058 -0.00016 -0.00074 1.77924
A19 2.07568 -0.00001 0.00005 -0.00004 0.00001 2.07569
A20 2.08926 0.00001 0.00014 0.00003 0.00017 2.08942
A21 1.99702 -0.00001 0.00018 -0.00010 0.00008 1.99710
A22 2.13408 0.00000 -0.00004 0.00010 0.00006 2.13414
A23 2.04464 0.00000 0.00008 -0.00007 0.00001 2.04465
A24 2.04470 0.00000 0.00008 -0.00006 0.00002 2.04472
A25 1.80597 -0.00002 -0.00019 -0.00042 -0.00061 1.80536
A26 1.57867 0.00001 -0.00008 -0.00015 -0.00023 1.57844
A27 1.77997 -0.00002 -0.00059 -0.00019 -0.00079 1.77918
A28 2.07606 0.00000 0.00008 0.00015 0.00023 2.07629
A29 2.08961 0.00002 0.00016 0.00021 0.00036 2.08997
A30 1.99733 0.00000 0.00021 0.00003 0.00024 1.99757
D1 1.11977 0.00001 0.00034 0.00020 0.00054 1.12031
D2 -1.64662 0.00002 -0.00004 0.00030 0.00026 -1.64636
D3 3.08328 -0.00002 -0.00046 -0.00024 -0.00071 3.08258
D4 0.31689 -0.00001 -0.00084 -0.00014 -0.00098 0.31590
D5 -0.59330 0.00001 0.00052 0.00058 0.00110 -0.59220
D6 2.92349 0.00002 0.00015 0.00068 0.00082 2.92431
D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D8 -2.09398 0.00000 -0.00004 -0.00005 -0.00009 -2.09407
D9 2.17987 0.00000 -0.00017 -0.00003 -0.00020 2.17967
D10 -2.17987 0.00000 0.00017 0.00003 0.00020 -2.17967
D11 2.00933 -0.00001 0.00013 -0.00002 0.00011 2.00945
D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D13 2.09398 0.00000 0.00004 0.00005 0.00009 2.09407
D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D15 -2.00933 0.00001 -0.00013 0.00002 -0.00011 -2.00945
D16 -1.12026 -0.00002 -0.00038 -0.00044 -0.00082 -1.12108
D17 -3.08432 0.00000 0.00037 -0.00030 0.00007 -3.08426
D18 0.59447 0.00002 -0.00044 -0.00005 -0.00049 0.59398
D19 1.64614 -0.00003 0.00000 -0.00054 -0.00054 1.64561
D20 -0.31792 -0.00001 0.00074 -0.00040 0.00035 -0.31757
D21 -2.92231 0.00001 -0.00006 -0.00015 -0.00021 -2.92252
D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D23 2.09401 0.00000 0.00004 0.00006 0.00009 2.09411
D24 -2.17991 0.00000 0.00016 0.00001 0.00017 -2.17974
D25 2.17991 0.00000 -0.00016 -0.00001 -0.00017 2.17974
D26 -2.00926 0.00000 -0.00012 0.00005 -0.00007 -2.00934
D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D28 -2.09401 0.00000 -0.00004 -0.00006 -0.00009 -2.09411
D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D30 2.00926 0.00000 0.00012 -0.00005 0.00007 2.00934
D31 1.12026 0.00002 0.00038 0.00044 0.00082 1.12108
D32 -1.64614 0.00003 0.00000 0.00054 0.00054 -1.64561
D33 -0.59447 -0.00002 0.00044 0.00005 0.00049 -0.59398
D34 2.92231 -0.00001 0.00006 0.00015 0.00021 2.92252
D35 3.08432 0.00000 -0.00037 0.00030 -0.00007 3.08426
D36 0.31792 0.00001 -0.00074 0.00040 -0.00035 0.31757
D37 -1.11977 -0.00001 -0.00034 -0.00020 -0.00054 -1.12031
D38 0.59330 -0.00001 -0.00052 -0.00058 -0.00110 0.59220
D39 -3.08328 0.00002 0.00046 0.00024 0.00071 -3.08258
D40 1.64662 -0.00002 0.00004 -0.00030 -0.00026 1.64636
D41 -2.92349 -0.00002 -0.00015 -0.00068 -0.00082 -2.92431
D42 -0.31689 0.00001 0.00084 0.00014 0.00098 -0.31590
Item Value Threshold Converged?
Maximum Force 0.000104 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 0.001505 0.001800 YES
RMS Displacement 0.000417 0.001200 YES
Predicted change in Energy=-3.218150D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3931 -DE/DX = -0.0001 !
! R2 R(1,6) 2.2083 -DE/DX = 0.0001 !
! R3 R(1,7) 1.087 -DE/DX = 0.0 !
! R4 R(1,12) 1.0868 -DE/DX = 0.0 !
! R5 R(2,3) 1.3934 -DE/DX = 0.0001 !
! R6 R(2,8) 1.0911 -DE/DX = 0.0 !
! R7 R(3,4) 2.2055 -DE/DX = -0.0001 !
! R8 R(3,13) 1.087 -DE/DX = 0.0 !
! R9 R(3,14) 1.0868 -DE/DX = 0.0 !
! R10 R(4,5) 1.3934 -DE/DX = 0.0001 !
! R11 R(4,15) 1.0868 -DE/DX = 0.0 !
! R12 R(4,16) 1.087 -DE/DX = 0.0 !
! R13 R(5,6) 1.3931 -DE/DX = -0.0001 !
! R14 R(5,9) 1.0911 -DE/DX = 0.0 !
! R15 R(6,10) 1.0868 -DE/DX = 0.0 !
! R16 R(6,11) 1.087 -DE/DX = 0.0 !
! A1 A(2,1,6) 103.4747 -DE/DX = 0.0 !
! A2 A(2,1,7) 119.7257 -DE/DX = 0.0 !
! A3 A(2,1,12) 118.9494 -DE/DX = 0.0 !
! A4 A(6,1,7) 101.9846 -DE/DX = 0.0 !
! A5 A(6,1,12) 90.451 -DE/DX = 0.0 !
! A6 A(7,1,12) 114.4383 -DE/DX = 0.0 !
! A7 A(1,2,3) 122.2737 -DE/DX = 0.0 !
! A8 A(1,2,8) 117.1525 -DE/DX = 0.0 !
! A9 A(3,2,8) 117.1494 -DE/DX = 0.0 !
! A10 A(2,3,4) 103.5314 -DE/DX = 0.0 !
! A11 A(2,3,13) 119.7057 -DE/DX = 0.0 !
! A12 A(2,3,14) 118.9276 -DE/DX = 0.0 !
! A13 A(4,3,13) 101.9852 -DE/DX = 0.0 !
! A14 A(4,3,14) 90.5088 -DE/DX = 0.0 !
! A15 A(13,3,14) 114.4208 -DE/DX = 0.0 !
! A16 A(3,4,5) 103.5314 -DE/DX = 0.0 !
! A17 A(3,4,15) 90.5088 -DE/DX = 0.0 !
! A18 A(3,4,16) 101.9852 -DE/DX = 0.0 !
! A19 A(5,4,15) 118.9276 -DE/DX = 0.0 !
! A20 A(5,4,16) 119.7057 -DE/DX = 0.0 !
! A21 A(15,4,16) 114.4208 -DE/DX = 0.0 !
! A22 A(4,5,6) 122.2737 -DE/DX = 0.0 !
! A23 A(4,5,9) 117.1494 -DE/DX = 0.0 !
! A24 A(6,5,9) 117.1525 -DE/DX = 0.0 !
! A25 A(1,6,5) 103.4747 -DE/DX = 0.0 !
! A26 A(1,6,10) 90.451 -DE/DX = 0.0 !
! A27 A(1,6,11) 101.9846 -DE/DX = 0.0 !
! A28 A(5,6,10) 118.9494 -DE/DX = 0.0 !
! A29 A(5,6,11) 119.7257 -DE/DX = 0.0 !
! A30 A(10,6,11) 114.4383 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 64.1582 -DE/DX = 0.0 !
! D2 D(6,1,2,8) -94.3446 -DE/DX = 0.0 !
! D3 D(7,1,2,3) 176.6591 -DE/DX = 0.0 !
! D4 D(7,1,2,8) 18.1563 -DE/DX = 0.0 !
! D5 D(12,1,2,3) -33.9934 -DE/DX = 0.0 !
! D6 D(12,1,2,8) 167.5037 -DE/DX = 0.0 !
! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 !
! D8 D(2,1,6,10) -119.9761 -DE/DX = 0.0 !
! D9 D(2,1,6,11) 124.8975 -DE/DX = 0.0 !
! D10 D(7,1,6,5) -124.8975 -DE/DX = 0.0 !
! D11 D(7,1,6,10) 115.1264 -DE/DX = 0.0 !
! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 !
! D13 D(12,1,6,5) 119.9761 -DE/DX = 0.0 !
! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 !
! D15 D(12,1,6,11) -115.1264 -DE/DX = 0.0 !
! D16 D(1,2,3,4) -64.1864 -DE/DX = 0.0 !
! D17 D(1,2,3,13) -176.7187 -DE/DX = 0.0 !
! D18 D(1,2,3,14) 34.0605 -DE/DX = 0.0 !
! D19 D(8,2,3,4) 94.3171 -DE/DX = 0.0 !
! D20 D(8,2,3,13) -18.2153 -DE/DX = 0.0 !
! D21 D(8,2,3,14) -167.436 -DE/DX = 0.0 !
! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 !
! D23 D(2,3,4,15) 119.9782 -DE/DX = 0.0 !
! D24 D(2,3,4,16) -124.8996 -DE/DX = 0.0 !
! D25 D(13,3,4,5) 124.8996 -DE/DX = 0.0 !
! D26 D(13,3,4,15) -115.1222 -DE/DX = 0.0 !
! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 !
! D28 D(14,3,4,5) -119.9782 -DE/DX = 0.0 !
! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 !
! D30 D(14,3,4,16) 115.1222 -DE/DX = 0.0 !
! D31 D(3,4,5,6) 64.1864 -DE/DX = 0.0 !
! D32 D(3,4,5,9) -94.3171 -DE/DX = 0.0 !
! D33 D(15,4,5,6) -34.0605 -DE/DX = 0.0 !
! D34 D(15,4,5,9) 167.436 -DE/DX = 0.0 !
! D35 D(16,4,5,6) 176.7187 -DE/DX = 0.0 !
! D36 D(16,4,5,9) 18.2153 -DE/DX = 0.0 !
! D37 D(4,5,6,1) -64.1582 -DE/DX = 0.0 !
! D38 D(4,5,6,10) 33.9934 -DE/DX = 0.0 !
! D39 D(4,5,6,11) -176.6591 -DE/DX = 0.0 !
! D40 D(9,5,6,1) 94.3446 -DE/DX = 0.0 !
! D41 D(9,5,6,10) -167.5037 -DE/DX = 0.0 !
! D42 D(9,5,6,11) -18.1563 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.696365 1.017459 1.104154
2 6 0 -0.369777 0.181617 1.428763
3 6 0 -0.379166 -1.173094 1.102733
4 6 0 -0.379166 -1.173094 -1.102733
5 6 0 -0.369777 0.181617 -1.428763
6 6 0 0.696365 1.017459 -1.104154
7 1 0 0.637037 2.079091 1.329865
8 1 0 -1.334644 0.655277 1.616313
9 1 0 -1.334644 0.655277 -1.616313
10 1 0 1.704511 0.611618 -1.112710
11 1 0 0.637037 2.079091 -1.329865
12 1 0 1.704511 0.611618 1.112710
13 1 0 -1.255428 -1.775389 1.328456
14 1 0 0.558425 -1.722632 1.112384
15 1 0 0.558425 -1.722632 -1.112384
16 1 0 -1.255428 -1.775389 -1.328456
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393076 0.000000
3 C 2.440346 1.393422 0.000000
4 C 3.290234 2.871202 2.205465 0.000000
5 C 2.872449 2.857527 2.871202 1.393422 0.000000
6 C 2.208309 2.872449 3.290234 2.440346 1.393076
7 H 1.086981 2.150317 3.414816 4.186515 3.496300
8 H 2.125672 1.091100 2.125946 3.413076 3.229213
9 H 3.414252 3.229213 3.413076 2.125946 1.091100
10 H 2.468917 3.308573 3.526342 2.743539 2.141835
11 H 2.656131 3.496300 4.186515 3.414816 2.150317
12 H 1.086802 2.141835 2.743539 3.526342 3.308573
13 H 3.414645 2.150421 1.086989 2.653539 3.495212
14 H 2.743573 2.141919 1.086812 2.467348 3.308346
15 H 3.527062 3.308346 2.467348 1.086812 2.141919
16 H 4.186536 3.495212 2.653539 1.086989 2.150421
6 7 8 9 10
6 C 0.000000
7 H 2.656131 0.000000
8 H 3.414252 2.448842 0.000000
9 H 2.125672 3.820307 3.232626 0.000000
10 H 1.086802 3.042885 4.084842 3.080907 0.000000
11 H 1.086981 2.659730 3.820307 2.448842 1.827604
12 H 2.468917 1.827604 3.080907 4.084842 2.225420
13 H 4.186536 4.294001 2.448933 3.819172 4.518664
14 H 3.527062 3.808750 3.080926 4.084599 3.422467
15 H 2.743573 4.519277 4.084599 3.080926 2.600430
16 H 3.414645 5.050259 3.819172 2.448933 3.808620
11 12 13 14 15
11 H 0.000000
12 H 3.042885 0.000000
13 H 5.050259 3.808620 0.000000
14 H 4.519277 2.600430 1.827438 0.000000
15 H 3.808750 3.422467 3.041471 2.224768 0.000000
16 H 4.294001 4.518664 2.656912 3.041471 1.827438
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176953 -1.220176 1.104154
2 6 0 0.411679 -0.000012 1.428763
3 6 0 -0.176953 1.220170 1.102733
4 6 0 -0.176953 1.220170 -1.102733
5 6 0 0.411679 -0.000012 -1.428763
6 6 0 -0.176953 -1.220176 -1.104154
7 1 0 0.344194 -2.146993 1.329865
8 1 0 1.486539 0.000057 1.616313
9 1 0 1.486539 0.000057 -1.616313
10 1 0 -1.260771 -1.300196 -1.112710
11 1 0 0.344194 -2.146993 -1.329865
12 1 0 -1.260771 -1.300196 1.112710
13 1 0 0.344167 2.147007 1.328456
14 1 0 -1.260769 1.300234 1.112384
15 1 0 -1.260769 1.300234 -1.112384
16 1 0 0.344167 2.147007 -1.328456
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4422785 3.5660654 2.2798105
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A")
Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A")
(A") (A") (A") (A') (A') (A") (A") (A') (A') (A")
(A') (A") (A") (A") (A') (A") (A') (A') (A') (A')
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
(A') (A") (A") (A') (A') (A') (A") (A") (A") (A')
(A') (A") (A") (A") (A") (A') (A') (A") (A') (A")
(A') (A') (A") (A') (A") (A") (A") (A') (A') (A')
(A") (A") (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A') (A") (A") (A') (A")
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -10.18447 -10.18447 -10.18438 -10.18438 -10.17265
Alpha occ. eigenvalues -- -10.17263 -0.79546 -0.75758 -0.68437 -0.63890
Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47613 -0.44915 -0.43521
Alpha occ. eigenvalues -- -0.39884 -0.37904 -0.36756 -0.35435 -0.34033
Alpha occ. eigenvalues -- -0.33400 -0.22862 -0.21278
Alpha virt. eigenvalues -- 0.00179 0.00835 0.09665 0.11582 0.12930
Alpha virt. eigenvalues -- 0.13492 0.14027 0.17731 0.18749 0.19112
Alpha virt. eigenvalues -- 0.19577 0.23223 0.23471 0.26877 0.32843
Alpha virt. eigenvalues -- 0.36268 0.40852 0.48516 0.49954 0.54641
Alpha virt. eigenvalues -- 0.55108 0.55846 0.58268 0.60943 0.62010
Alpha virt. eigenvalues -- 0.64537 0.64813 0.67154 0.70469 0.72816
Alpha virt. eigenvalues -- 0.78202 0.79552 0.83969 0.85406 0.87104
Alpha virt. eigenvalues -- 0.87705 0.88168 0.89976 0.91141 0.92633
Alpha virt. eigenvalues -- 0.94175 0.95472 0.98042 1.01393 1.09291
Alpha virt. eigenvalues -- 1.13656 1.21512 1.21827 1.27819 1.42535
Alpha virt. eigenvalues -- 1.52988 1.53078 1.53219 1.60662 1.64482
Alpha virt. eigenvalues -- 1.73588 1.78204 1.81270 1.86677 1.89412
Alpha virt. eigenvalues -- 1.96343 2.01953 2.05456 2.05807 2.06399
Alpha virt. eigenvalues -- 2.07094 2.13685 2.17978 2.25889 2.25989
Alpha virt. eigenvalues -- 2.30117 2.31344 2.35457 2.50919 2.51912
Alpha virt. eigenvalues -- 2.56669 2.58136 2.76019 2.81148 2.85094
Alpha virt. eigenvalues -- 2.89332 4.11754 4.27090 4.29055 4.38711
Alpha virt. eigenvalues -- 4.42739 4.53539
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.092419 0.566968 -0.042807 -0.021169 -0.023221 0.107187
2 C 0.566968 4.723728 0.566081 -0.023346 -0.041506 -0.023221
3 C -0.042807 0.566081 5.092702 0.108224 -0.023346 -0.021169
4 C -0.021169 -0.023346 0.108224 5.092702 0.566081 -0.042807
5 C -0.023221 -0.041506 -0.023346 0.566081 4.723728 0.566968
6 C 0.107187 -0.023221 -0.021169 -0.042807 0.566968 5.092419
7 H 0.364837 -0.025867 0.005212 0.000206 0.000374 -0.007108
8 H -0.054218 0.377103 -0.054250 0.000341 -0.001127 0.000337
9 H 0.000337 -0.001127 0.000341 -0.054250 0.377103 -0.054218
10 H -0.013077 -0.001346 0.001182 -0.008942 -0.035418 0.370485
11 H -0.007108 0.000374 0.000206 0.005212 -0.025867 0.364837
12 H 0.370485 -0.035418 -0.008942 0.001182 -0.001346 -0.013077
13 H 0.005211 -0.025876 0.364829 -0.007215 0.000377 0.000207
14 H -0.008935 -0.035393 0.370466 -0.013176 -0.001340 0.001184
15 H 0.001184 -0.001340 -0.013176 0.370466 -0.035393 -0.008935
16 H 0.000207 0.000377 -0.007215 0.364829 -0.025876 0.005211
7 8 9 10 11 12
1 C 0.364837 -0.054218 0.000337 -0.013077 -0.007108 0.370485
2 C -0.025867 0.377103 -0.001127 -0.001346 0.000374 -0.035418
3 C 0.005212 -0.054250 0.000341 0.001182 0.000206 -0.008942
4 C 0.000206 0.000341 -0.054250 -0.008942 0.005212 0.001182
5 C 0.000374 -0.001127 0.377103 -0.035418 -0.025867 -0.001346
6 C -0.007108 0.000337 -0.054218 0.370485 0.364837 -0.013077
7 H 0.567507 -0.007044 0.000054 0.000857 -0.001462 -0.041555
8 H -0.007044 0.617621 -0.000315 -0.000051 0.000054 0.005752
9 H 0.000054 -0.000315 0.617621 0.005752 -0.007044 -0.000051
10 H 0.000857 -0.000051 0.005752 0.575645 -0.041555 -0.003851
11 H -0.001462 0.000054 -0.007044 -0.041555 0.567507 0.000857
12 H -0.041555 0.005752 -0.000051 -0.003851 0.000857 0.575645
13 H -0.000208 -0.007035 0.000054 -0.000008 -0.000002 -0.000054
14 H -0.000054 0.005750 -0.000052 -0.000174 -0.000008 0.004999
15 H -0.000008 -0.000052 0.005750 0.004999 -0.000054 -0.000174
16 H -0.000002 0.000054 -0.007035 -0.000054 -0.000208 -0.000008
13 14 15 16
1 C 0.005211 -0.008935 0.001184 0.000207
2 C -0.025876 -0.035393 -0.001340 0.000377
3 C 0.364829 0.370466 -0.013176 -0.007215
4 C -0.007215 -0.013176 0.370466 0.364829
5 C 0.000377 -0.001340 -0.035393 -0.025876
6 C 0.000207 0.001184 -0.008935 0.005211
7 H -0.000208 -0.000054 -0.000008 -0.000002
8 H -0.007035 0.005750 -0.000052 0.000054
9 H 0.000054 -0.000052 0.005750 -0.007035
10 H -0.000008 -0.000174 0.004999 -0.000054
11 H -0.000002 -0.000008 -0.000054 -0.000208
12 H -0.000054 0.004999 -0.000174 -0.000008
13 H 0.567547 -0.041521 0.000866 -0.001476
14 H -0.041521 0.575645 -0.003882 0.000866
15 H 0.000866 -0.003882 0.575645 -0.041521
16 H -0.001476 0.000866 -0.041521 0.567547
Mulliken atomic charges:
1
1 C -0.338298
2 C -0.020189
3 C -0.338338
4 C -0.338338
5 C -0.020189
6 C -0.338298
7 H 0.144262
8 H 0.117079
9 H 0.117079
10 H 0.145555
11 H 0.144262
12 H 0.145555
13 H 0.144305
14 H 0.145625
15 H 0.145625
16 H 0.144305
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.048482
2 C 0.096890
3 C -0.048408
4 C -0.048408
5 C 0.096890
6 C -0.048482
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 605.6303
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0614 Y= 0.0013 Z= 0.0000 Tot= 0.0614
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -35.6124 YY= -35.5702 ZZ= -42.4773
XY= 0.0010 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.2743 YY= 2.3164 ZZ= -4.5907
XY= 0.0010 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.2159 YYY= -0.0044 ZZZ= 0.0000 XYY= 1.5444
XXY= 0.0002 XXZ= 0.0000 XZZ= 2.5449 YZZ= 0.0025
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -94.8123 YYYY= -319.1440 ZZZZ= -436.2458 XXXY= 0.0009
XXXZ= 0.0000 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -70.2648 XXZZ= -79.0290 YYZZ= -119.4821
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0040
N-N= 2.251341706283D+02 E-N=-9.924157915345D+02 KE= 2.321693430657D+02
Symmetry A' KE= 1.160493036887D+02
Symmetry A" KE= 1.161200393770D+02
1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\08-Mar-2013
\0\\# opt rb3lyp/6-31g(d) geom=connectivity\\Activation 2\\0,1\C,0.696
3649174,1.0174587007,1.1041543703\C,-0.3697765587,0.1816166724,1.42876
33693\C,-0.3791655217,-1.1730943467,1.1027325189\C,-0.3791655217,-1.17
30943467,-1.1027325189\C,-0.3697765587,0.1816166724,-1.4287633693\C,0.
6963649174,1.0174587007,-1.1041543703\H,0.6370372299,2.0790911497,1.32
9865091\H,-1.3346443067,0.6552766143,1.616313187\H,-1.3346443067,0.655
2766143,-1.616313187\H,1.704510895,0.6116176111,-1.1127097658\H,0.6370
372299,2.0790911497,-1.329865091\H,1.704510895,0.6116176111,1.11270976
58\H,-1.2554276254,-1.7753889899,1.3284560164\H,0.5584248679,-1.722632
1843,1.1123838737\H,0.5584248679,-1.7226321843,-1.1123838737\H,-1.2554
276254,-1.7753889899,-1.3284560164\\Version=EM64L-G09RevC.01\State=1-A
'\HF=-234.5430933\RMSD=2.849e-09\RMSF=5.840e-05\Dipole=0.0214475,-0.01
10961,0.\Quadrupole=1.69752,1.715537,-3.413057,0.0128248,0.,0.\PG=CS [
X(C6H10)]\\@
NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN.
-- CHARLES DARWIN Job cpu time: 0 days 0 hours 4 minutes 33.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 16:13:31 2013.