Log. File3C6H10
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73725/Gau-1131.inp -scrdir=/home/scan-user-1/run/73725/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1132.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
4-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3955270.cx1b/rwf
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
------------
react_antici
------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 1.32435 -1.45191 0.8338
C 1.81773 -2.89955 1.01411
H 1.68949 -1.0636 -0.09399
H 1.68631 -0.84871 1.64004
H 1.45259 -3.28786 1.94189
H 1.45577 -3.50275 0.20786
C 3.35758 -2.92016 1.01948
C 4.03725 -3.07357 -0.14287
H 3.89084 -2.81336 1.94096
H 5.10715 -3.08789 -0.13914
H 3.50399 -3.18038 -1.06435
C -0.2155 -1.4313 0.82842
C -0.89518 -1.27789 1.99078
H -0.74877 -1.5381 -0.09306
H -1.96507 -1.26357 1.98704
H -0.36191 -1.17109 2.91226
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.54 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.07 estimate D2E/DX2 !
! R4 R(1,12) 1.54 estimate D2E/DX2 !
! R5 R(2,5) 1.07 estimate D2E/DX2 !
! R6 R(2,6) 1.07 estimate D2E/DX2 !
! R7 R(2,7) 1.54 estimate D2E/DX2 !
! R8 R(7,8) 1.3552 estimate D2E/DX2 !
! R9 R(7,9) 1.07 estimate D2E/DX2 !
! R10 R(8,10) 1.07 estimate D2E/DX2 !
! R11 R(8,11) 1.07 estimate D2E/DX2 !
! R12 R(12,13) 1.3552 estimate D2E/DX2 !
! R13 R(12,14) 1.07 estimate D2E/DX2 !
! R14 R(13,15) 1.07 estimate D2E/DX2 !
! R15 R(13,16) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,12) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,12) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,12) 109.4712 estimate D2E/DX2 !
! A7 A(1,2,5) 109.4712 estimate D2E/DX2 !
! A8 A(1,2,6) 109.4712 estimate D2E/DX2 !
! A9 A(1,2,7) 109.4712 estimate D2E/DX2 !
! A10 A(5,2,6) 109.4712 estimate D2E/DX2 !
! A11 A(5,2,7) 109.4712 estimate D2E/DX2 !
! A12 A(6,2,7) 109.4712 estimate D2E/DX2 !
! A13 A(2,7,8) 120.0 estimate D2E/DX2 !
! A14 A(2,7,9) 120.0 estimate D2E/DX2 !
! A15 A(8,7,9) 120.0 estimate D2E/DX2 !
! A16 A(7,8,10) 120.0 estimate D2E/DX2 !
! A17 A(7,8,11) 120.0 estimate D2E/DX2 !
! A18 A(10,8,11) 120.0 estimate D2E/DX2 !
! A19 A(1,12,13) 120.0 estimate D2E/DX2 !
! A20 A(1,12,14) 120.0 estimate D2E/DX2 !
! A21 A(13,12,14) 120.0 estimate D2E/DX2 !
! A22 A(12,13,15) 120.0 estimate D2E/DX2 !
! A23 A(12,13,16) 120.0 estimate D2E/DX2 !
! A24 A(15,13,16) 120.0 estimate D2E/DX2 !
! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 !
! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 !
! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 !
! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 !
! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 !
! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 !
! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 !
! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 !
! D9 D(12,1,2,7) -180.0 estimate D2E/DX2 !
! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 !
! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 !
! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 !
! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 !
! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 !
! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 !
! D16 D(1,2,7,8) -90.0 estimate D2E/DX2 !
! D17 D(1,2,7,9) 90.0 estimate D2E/DX2 !
! D18 D(5,2,7,8) 150.0 estimate D2E/DX2 !
! D19 D(5,2,7,9) -30.0 estimate D2E/DX2 !
! D20 D(6,2,7,8) 30.0 estimate D2E/DX2 !
! D21 D(6,2,7,9) -150.0 estimate D2E/DX2 !
! D22 D(2,7,8,10) 179.9999 estimate D2E/DX2 !
! D23 D(2,7,8,11) 0.0 estimate D2E/DX2 !
! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 !
! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 !
! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 !
! D27 D(1,12,13,16) -0.0002 estimate D2E/DX2 !
! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 !
! D29 D(14,12,13,16) 179.9998 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.324349 -1.451909 0.833798
2 6 0 1.817725 -2.899552 1.014106
3 1 0 1.689488 -1.063602 -0.093991
4 1 0 1.686307 -0.848707 1.640044
5 1 0 1.452586 -3.287859 1.941894
6 1 0 1.455767 -3.502754 0.207859
7 6 0 3.357578 -2.920162 1.019484
8 6 0 4.037250 -3.073572 -0.142875
9 1 0 3.890840 -2.813357 1.940964
10 1 0 5.107147 -3.087891 -0.139138
11 1 0 3.503988 -3.180378 -1.064354
12 6 0 -0.215504 -1.431299 0.828419
13 6 0 -0.895175 -1.277888 1.990778
14 1 0 -0.748766 -1.538104 -0.093060
15 1 0 -1.965073 -1.263567 1.987041
16 1 0 -0.361913 -1.171087 2.912258
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540000 0.000000
3 H 1.070000 2.148263 0.000000
4 H 1.070000 2.148263 1.747303 0.000000
5 H 2.148263 1.070000 3.024610 2.468846 0.000000
6 H 2.148263 1.070000 2.468846 3.024610 1.747303
7 C 2.514809 1.540000 2.732978 2.732978 2.148263
8 C 3.308098 2.509019 3.091012 3.695370 3.327561
9 H 3.109057 2.272510 3.471114 2.968226 2.483995
10 H 4.234691 3.490808 3.972428 4.458877 4.210284
11 H 3.367701 2.691159 2.952076 4.006797 3.641061
12 C 1.540000 2.514809 2.148263 2.148263 2.732978
13 C 2.509019 3.308098 3.327561 2.640315 3.091012
14 H 2.272510 3.109057 2.483995 3.067328 3.471114
15 H 3.490808 4.234691 4.210284 3.691218 3.972429
16 H 2.691159 3.367699 3.641062 2.432625 2.952074
6 7 8 9 10
6 H 0.000000
7 C 2.148263 0.000000
8 C 2.640315 1.355200 0.000000
9 H 3.067328 1.070000 2.105120 0.000000
10 H 3.691219 2.105120 1.070000 2.425200 0.000000
11 H 2.432624 2.105120 1.070000 3.052261 1.853294
12 C 2.732978 3.875582 4.661157 4.473243 5.657833
13 C 3.695370 4.661157 5.666196 5.026538 6.621218
14 H 2.968226 4.473243 5.026538 5.223932 6.057696
15 H 4.458878 5.657834 6.621219 6.057697 7.606911
16 H 4.006795 4.525094 5.683830 4.661156 6.549487
11 12 13 14 15
11 H 0.000000
12 C 4.525095 0.000000
13 C 5.683831 1.355200 0.000000
14 H 4.661157 1.070000 2.105120 0.000000
15 H 6.549488 2.105120 1.070000 2.425200 0.000000
16 H 5.898804 2.105120 1.070000 3.052261 1.853294
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.455164 -0.316238 -0.534527
2 6 0 0.455164 0.316238 0.534527
3 1 0 -0.027299 -1.238990 -0.866733
4 1 0 -0.548759 0.352706 -1.364378
5 1 0 0.027299 1.238990 0.866733
6 1 0 0.548759 -0.352706 1.364378
7 6 0 1.846592 0.583422 -0.068914
8 6 0 2.809078 -0.368136 -0.000167
9 1 0 2.053432 1.520366 -0.542467
10 1 0 3.775849 -0.182496 -0.419442
11 1 0 2.602239 -1.305080 0.473386
12 6 0 -1.846592 -0.583422 0.068914
13 6 0 -2.809078 0.368136 0.000167
14 1 0 -2.053432 -1.520366 0.542467
15 1 0 -3.775850 0.182495 0.419440
16 1 0 -2.602237 1.305081 -0.473383
---------------------------------------------------------------------
Rotational constants (GHZ): 12.9781209 1.4814250 1.4308005
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.8816352306 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.682792768 A.U. after 11 cycles
Convg = 0.5848D-08 -V/T = 2.0024
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028
Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334
Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003
Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625
Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195
Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030
Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865
Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900
Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309
Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419
Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680
Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725
Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717
Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278
Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961
Alpha virt. eigenvalues -- 2.52071
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.464798 0.228475 0.385362 0.393246 -0.045927 -0.045782
2 C 0.228475 5.464798 -0.045927 -0.045782 0.385362 0.393246
3 H 0.385362 -0.045927 0.490856 -0.021018 0.003177 -0.000956
4 H 0.393246 -0.045782 -0.021018 0.484753 -0.000956 0.002953
5 H -0.045927 0.385362 0.003177 -0.000956 0.490856 -0.021018
6 H -0.045782 0.393246 -0.000956 0.002953 -0.021018 0.484753
7 C -0.089979 0.272702 -0.000584 0.000097 -0.041896 -0.044343
8 C 0.000046 -0.089784 0.002371 0.000362 0.002573 -0.000156
9 H 0.001006 -0.030732 0.000094 0.000419 -0.001198 0.001585
10 H -0.000052 0.002482 -0.000016 -0.000002 -0.000052 0.000046
11 H 0.000287 -0.001955 0.000379 0.000008 0.000056 0.001547
12 C 0.272702 -0.089980 -0.041896 -0.044343 -0.000584 0.000097
13 C -0.089784 0.000046 0.002573 -0.000156 0.002371 0.000362
14 H -0.030732 0.001006 -0.001198 0.001585 0.000094 0.000419
15 H 0.002482 -0.000052 -0.000052 0.000046 -0.000016 -0.000002
16 H -0.001955 0.000287 0.000056 0.001547 0.000379 0.000008
7 8 9 10 11 12
1 C -0.089979 0.000046 0.001006 -0.000052 0.000287 0.272702
2 C 0.272702 -0.089784 -0.030732 0.002482 -0.001955 -0.089980
3 H -0.000584 0.002371 0.000094 -0.000016 0.000379 -0.041896
4 H 0.000097 0.000362 0.000419 -0.000002 0.000008 -0.044343
5 H -0.041896 0.002573 -0.001198 -0.000052 0.000056 -0.000584
6 H -0.044343 -0.000156 0.001585 0.000046 0.001547 0.000097
7 C 5.308908 0.525242 0.399712 -0.050236 -0.054357 0.005603
8 C 0.525242 5.224010 -0.039499 0.394136 0.400323 -0.000057
9 H 0.399712 -0.039499 0.444470 -0.001311 0.001980 -0.000038
10 H -0.050236 0.394136 -0.001311 0.463025 -0.018968 0.000001
11 H -0.054357 0.400323 0.001980 -0.018968 0.464663 -0.000009
12 C 0.005603 -0.000057 -0.000038 0.000001 -0.000009 5.308908
13 C -0.000057 -0.000001 0.000002 0.000000 0.000000 0.525242
14 H -0.000038 0.000002 0.000000 0.000000 0.000000 0.399712
15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050236
16 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054357
13 14 15 16
1 C -0.089784 -0.030732 0.002482 -0.001955
2 C 0.000046 0.001006 -0.000052 0.000287
3 H 0.002573 -0.001198 -0.000052 0.000056
4 H -0.000156 0.001585 0.000046 0.001547
5 H 0.002371 0.000094 -0.000016 0.000379
6 H 0.000362 0.000419 -0.000002 0.000008
7 C -0.000057 -0.000038 0.000001 -0.000009
8 C -0.000001 0.000002 0.000000 0.000000
9 H 0.000002 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.525242 0.399712 -0.050236 -0.054357
13 C 5.224010 -0.039499 0.394136 0.400323
14 H -0.039499 0.444470 -0.001311 0.001980
15 H 0.394136 -0.001311 0.463025 -0.018968
16 H 0.400323 0.001980 -0.018968 0.464663
Mulliken atomic charges:
1
1 C -0.444192
2 C -0.444192
3 H 0.226779
4 H 0.227241
5 H 0.226779
6 H 0.227241
7 C -0.230766
8 C -0.419567
9 H 0.223511
10 H 0.210947
11 H 0.206047
12 C -0.230766
13 C -0.419567
14 H 0.223511
15 H 0.210947
16 H 0.206047
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.009828
2 C 0.009828
7 C -0.007255
8 C -0.002573
12 C -0.007255
13 C -0.002573
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 864.3496
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.4486 YY= -36.6509 ZZ= -41.2261
XY= -0.3837 XZ= -1.7437 YZ= -2.3734
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3401 YY= 2.4576 ZZ= -2.1176
XY= -0.3837 XZ= -1.7437 YZ= -2.3734
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -948.8605 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= -7.9264
XXXZ= -37.6926 YYYX= 0.9678 YYYZ= -5.5100 ZZZX= -0.2325
ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660
XXYZ= -13.8335 YYXZ= -1.2656 ZZXY= -0.3483
N-N= 2.138816352306D+02 E-N=-9.658678922562D+02 KE= 2.311264549765D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.029192314 -0.009830463 -0.004121802
2 6 0.029192346 0.009830341 0.004121829
3 1 0.006233614 0.003793892 -0.006645850
4 1 0.003344599 0.006653217 0.005594439
5 1 -0.006233627 -0.003793893 0.006645851
6 1 -0.003344608 -0.006653216 -0.005594448
7 6 0.007074327 -0.012732561 -0.052837277
8 6 -0.020359389 0.006778316 0.050277149
9 1 -0.001542895 0.001652444 0.003920427
10 1 0.002096963 0.000403920 -0.005586693
11 1 0.002835552 -0.001756961 -0.004227376
12 6 -0.007074333 0.012732570 0.052837258
13 6 0.020359385 -0.006778419 -0.050277131
14 1 0.001542899 -0.001652299 -0.003920438
15 1 -0.002096971 -0.000404029 0.005586706
16 1 -0.002835548 0.001757144 0.004227356
-------------------------------------------------------------------
Cartesian Forces: Max 0.052837277 RMS 0.017353458
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.043056473 RMS 0.008787303
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356
Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669
Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983
Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.53930 0.53930
RFO step: Lambda=-1.36722958D-02 EMin= 2.36824125D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04634202 RMS(Int)= 0.00113161
Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771
Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904
R2 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602
R3 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558
R4 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723
R5 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602
R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558
R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723
R8 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309
R9 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919
R10 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737
R11 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823
R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309
R13 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919
R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737
R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823
A1 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835
A2 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758
A3 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405
A4 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905
A5 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214
A6 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191
A7 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835
A8 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758
A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405
A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905
A11 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214
A12 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191
A13 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131
A14 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596
A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543
A16 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894
A17 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931
A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493
A19 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131
A20 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596
A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543
A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894
A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931
A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263
D3 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655
D4 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263
D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D6 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240
D7 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655
D8 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938
D11 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856
D12 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861
D13 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663
D14 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896
D15 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628
D16 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938
D17 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856
D18 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861
D19 -0.52360 -0.00155 0.00000 -0.06303 -0.06303 -0.58663
D20 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896
D21 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628
D22 3.14159 -0.00142 0.00000 -0.04112 -0.04133 3.10026
D23 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281
D24 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696
D25 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316
D26 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026
D27 0.00000 0.00148 0.00000 0.04260 0.04282 0.04281
D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696
D29 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316
Item Value Threshold Converged?
Maximum Force 0.043056 0.000450 NO
RMS Force 0.008787 0.000300 NO
Maximum Displacement 0.125946 0.001800 NO
RMS Displacement 0.045770 0.001200 NO
Predicted change in Energy=-7.325638D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.303187 -1.448785 0.856687
2 6 0 1.838887 -2.902676 0.991217
3 1 0 1.669123 -1.038628 -0.076111
4 1 0 1.683781 -0.840031 1.666818
5 1 0 1.472951 -3.312833 1.924014
6 1 0 1.458293 -3.511430 0.181085
7 6 0 3.360796 -2.938307 0.964382
8 6 0 4.058659 -3.095554 -0.137819
9 1 0 3.872043 -2.796020 1.897886
10 1 0 5.131318 -3.078734 -0.127553
11 1 0 3.570428 -3.247022 -1.081561
12 6 0 -0.218722 -1.413154 0.883521
13 6 0 -0.916585 -1.255906 1.985722
14 1 0 -0.729969 -1.555441 -0.049982
15 1 0 -1.989244 -1.272726 1.975456
16 1 0 -0.428354 -1.104439 2.929465
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.555272 0.000000
3 H 1.082705 2.154688 0.000000
4 H 1.082473 2.176005 1.754269 0.000000
5 H 2.154688 1.082705 3.034962 2.495065 0.000000
6 H 2.176005 1.082473 2.495064 3.065064 1.754269
7 C 2.542445 1.522562 2.748302 2.776428 2.150610
8 C 3.360582 2.497861 3.153511 3.739538 3.314250
9 H 3.081908 2.228709 3.440631 2.944108 2.454266
10 H 4.275517 3.481773 4.018889 4.485205 4.200878
11 H 3.482936 2.722722 3.082676 4.111767 3.665682
12 C 1.522562 2.542445 2.150610 2.135777 2.748302
13 C 2.497861 3.360583 3.314250 2.652651 3.153512
14 H 2.228709 3.081909 2.454266 3.047196 3.440632
15 H 3.481773 4.275518 4.200878 3.711280 4.018890
16 H 2.722722 3.482936 3.665682 2.474935 3.082677
6 7 8 9 10
6 H 0.000000
7 C 2.135777 0.000000
8 C 2.652651 1.313996 0.000000
9 H 3.047196 1.073801 2.066069 0.000000
10 H 3.711280 2.084896 1.072841 2.401687 0.000000
11 H 2.474935 2.079696 1.073294 3.028445 1.837071
12 C 2.776429 3.891732 4.708459 4.435720 5.693800
13 C 3.739538 4.708460 5.713736 5.030966 6.660762
14 H 2.944108 4.435720 5.030966 5.148955 6.056494
15 H 4.485206 5.693800 6.660763 6.056495 7.641120
16 H 4.111767 4.645673 5.788441 4.734873 6.644784
11 12 13 14 15
11 H 0.000000
12 C 4.645673 0.000000
13 C 5.788441 1.313996 0.000000
14 H 4.734872 1.073801 2.066069 0.000000
15 H 6.644784 2.084896 1.072841 2.401687 0.000000
16 H 6.055514 2.079696 1.073294 3.028445 1.837071
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.483477 -0.298523 -0.530897
2 6 0 0.483477 0.298523 0.530897
3 1 0 -0.059595 -1.228055 -0.889425
4 1 0 -0.572125 0.379311 -1.370201
5 1 0 0.059595 1.228055 0.889425
6 1 0 0.572125 -0.379311 1.370201
7 6 0 1.867189 0.544994 -0.054584
8 6 0 2.836398 -0.341197 -0.011165
9 1 0 2.030927 1.483489 -0.550028
10 1 0 3.788994 -0.150618 -0.466387
11 1 0 2.699253 -1.283070 0.484848
12 6 0 -1.867189 -0.544994 0.054584
13 6 0 -2.836398 0.341197 0.011165
14 1 0 -2.030927 -1.483489 0.550028
15 1 0 -3.788994 0.150617 0.466386
16 1 0 -2.699253 1.283070 -0.484848
---------------------------------------------------------------------
Rotational constants (GHZ): 13.6933545 1.4502581 1.4100082
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 214.1884133104 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.690191657 A.U. after 11 cycles
Convg = 0.3115D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006790343 -0.000774457 -0.002328902
2 6 0.006790315 0.000774464 0.002328895
3 1 0.000749281 0.001409965 0.000191084
4 1 0.002525027 -0.000448262 0.000613447
5 1 -0.000749270 -0.001409963 -0.000191087
6 1 -0.002525018 0.000448263 -0.000613439
7 6 -0.006731598 0.001532357 0.000167588
8 6 0.000917142 -0.000564016 0.000839254
9 1 -0.001003021 0.001450693 0.002105539
10 1 0.000228167 -0.000714496 -0.002291314
11 1 0.002045772 -0.000313201 -0.002385181
12 6 0.006731602 -0.001532387 -0.000167580
13 6 -0.000917139 0.000564050 -0.000839258
14 1 0.001003020 -0.001450682 -0.002105542
15 1 -0.000228167 0.000714471 0.002291317
16 1 -0.002045772 0.000313202 0.002385178
-------------------------------------------------------------------
Cartesian Forces: Max 0.006790343 RMS 0.002367789
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.005104002 RMS 0.001802285
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00
SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01
Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260
Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106
Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970
Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996
Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975
Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753
Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357
Eigenvalues --- 0.53930 0.62943
RFO step: Lambda=-2.10041962D-03 EMin= 2.34382115D-03
Quartic linear search produced a step of 0.05845.
Iteration 1 RMS(Cart)= 0.08375061 RMS(Int)= 0.00261963
Iteration 2 RMS(Cart)= 0.00337789 RMS(Int)= 0.00002789
Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622
R2 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994
R3 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078
R4 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770
R5 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994
R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078
R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770
R8 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580
R9 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416
R10 2.02737 0.00020 0.00031 0.00072 0.00103 2.02841
R11 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218
R12 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580
R13 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416
R14 2.02737 0.00020 0.00031 0.00072 0.00103 2.02841
R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218
A1 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803
A2 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813
A3 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048
A4 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885
A5 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615
A6 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084
A7 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803
A8 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813
A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048
A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885
A11 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615
A12 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084
A13 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090
A14 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148
A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058
A16 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902
A17 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568
A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843
A19 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090
A20 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148
A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058
A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902
A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568
A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029
D3 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401
D4 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029
D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D6 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730
D7 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401
D8 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730
D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895
D11 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982
D12 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911
D13 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530
D14 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792
D15 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649
D16 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895
D17 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982
D18 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911
D19 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530
D20 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792
D21 -2.65628 -0.00104 -0.00224 -0.13793 -0.14021 -2.79649
D22 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600
D23 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785
D24 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192
D25 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741
D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01574 -3.11600
D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785
D28 0.00696 -0.00026 0.00041 -0.00548 -0.00504 0.00192
D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741
Item Value Threshold Converged?
Maximum Force 0.005104 0.000450 NO
RMS Force 0.001802 0.000300 NO
Maximum Displacement 0.237473 0.001800 NO
RMS Displacement 0.083794 0.001200 NO
Predicted change in Energy=-1.396272D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.292736 -1.450652 0.904802
2 6 0 1.849338 -2.900809 0.943101
3 1 0 1.659325 -0.971192 0.003426
4 1 0 1.678931 -0.895166 1.753333
5 1 0 1.482749 -3.380268 1.844477
6 1 0 1.463143 -3.456295 0.094570
7 6 0 3.361408 -2.906443 0.921869
8 6 0 4.088432 -3.135495 -0.150194
9 1 0 3.844305 -2.684646 1.857991
10 1 0 5.161186 -3.107375 -0.126326
11 1 0 3.640337 -3.372687 -1.098563
12 6 0 -0.219334 -1.445018 0.926035
13 6 0 -0.946358 -1.215966 1.998097
14 1 0 -0.702231 -1.666815 -0.010087
15 1 0 -2.019111 -1.244086 1.974229
16 1 0 -0.498262 -0.978774 2.946467
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553779 0.000000
3 H 1.084780 2.154649 0.000000
4 H 1.085226 2.169820 1.751668 0.000000
5 H 2.154649 1.084780 3.037153 2.494500 0.000000
6 H 2.169820 1.085226 2.494500 3.058994 1.751668
7 C 2.529629 1.512230 2.736022 2.750872 2.145945
8 C 3.430398 2.502782 3.257048 3.801077 3.290625
9 H 2.990286 2.205367 3.339082 2.811056 2.461914
10 H 4.332765 3.486356 4.104039 4.533550 4.182037
11 H 3.635783 2.756581 3.302417 4.256587 3.649210
12 C 1.512230 2.529629 2.145945 2.142468 2.736022
13 C 2.502782 3.430398 3.290625 2.656119 3.257048
14 H 2.205367 2.990286 2.461914 3.061867 3.339082
15 H 3.486356 4.332765 4.182037 3.721029 4.104039
16 H 2.756581 3.635783 3.649210 2.484096 3.302418
6 7 8 9 10
6 H 0.000000
7 C 2.142468 0.000000
8 C 2.656119 1.315426 0.000000
9 H 3.061867 1.076433 2.072599 0.000000
10 H 3.721029 2.092435 1.073387 2.418757 0.000000
11 H 2.484096 2.092207 1.075386 3.042403 1.824450
12 C 2.750872 3.867492 4.751087 4.349526 5.728951
13 C 3.801077 4.751087 5.800764 5.012694 6.737410
14 H 2.811056 4.349526 5.012694 5.019629 6.038905
15 H 4.533550 5.728951 6.737410 6.038905 7.709788
16 H 4.256587 4.765707 5.939572 4.790894 6.782503
11 12 13 14 15
11 H 0.000000
12 C 4.765707 0.000000
13 C 5.939572 1.315426 0.000000
14 H 4.790894 1.076433 2.072599 0.000000
15 H 6.782503 2.092435 1.073387 2.418757 0.000000
16 H 6.262674 2.092207 1.075386 3.042403 1.824450
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.505149 -0.149226 -0.571064
2 6 0 0.505149 0.149226 0.571064
3 1 0 -0.107060 -0.960136 -1.171645
4 1 0 -0.591380 0.722778 -1.211289
5 1 0 0.107060 0.960136 1.171645
6 1 0 0.591380 -0.722779 1.211289
7 6 0 1.861907 0.521911 0.016852
8 6 0 2.883889 -0.302463 -0.062566
9 1 0 1.958805 1.530252 -0.347245
10 1 0 3.824294 -0.003186 -0.484740
11 1 0 2.826922 -1.312311 0.302698
12 6 0 -1.861907 -0.521911 -0.016852
13 6 0 -2.883889 0.302463 0.062565
14 1 0 -1.958805 -1.530252 0.347245
15 1 0 -3.824294 0.003186 0.484740
16 1 0 -2.826922 1.312311 -0.302699
---------------------------------------------------------------------
Rotational constants (GHZ): 14.4802805 1.4146249 1.3897488
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.8222184935 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.691742974 A.U. after 12 cycles
Convg = 0.5816D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000411741 0.000720649 0.000619171
2 6 0.000411733 -0.000720632 -0.000619175
3 1 -0.000434065 0.000344996 0.000370636
4 1 -0.000143068 -0.000606251 -0.000064360
5 1 0.000434067 -0.000344997 -0.000370635
6 1 0.000143069 0.000606252 0.000064361
7 6 -0.001822542 -0.000498893 0.001015252
8 6 0.000691219 -0.001311443 -0.000957690
9 1 0.000032540 0.001125617 -0.000256598
10 1 0.000003124 0.000211015 0.000056170
11 1 0.000083174 0.000318194 0.000256325
12 6 0.001822545 0.000498888 -0.001015254
13 6 -0.000691220 0.001311419 0.000957697
14 1 -0.000032540 -0.001125623 0.000256599
15 1 -0.000003124 -0.000210997 -0.000056174
16 1 -0.000083174 -0.000318194 -0.000256325
-------------------------------------------------------------------
Cartesian Forces: Max 0.001822545 RMS 0.000682543
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001091765 RMS 0.000381387
Search for a local minimum.
Step number 3 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 2 3
DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00
SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00
Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306
Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087
Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102
Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999
Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949
Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992
Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369
Eigenvalues --- 0.53930 0.62014
RFO step: Lambda=-8.48759080D-04 EMin= 1.67936716D-03
Quartic linear search produced a step of 0.61290.
Iteration 1 RMS(Cart)= 0.10832647 RMS(Int)= 0.00796054
Iteration 2 RMS(Cart)= 0.00865467 RMS(Int)= 0.00005188
Iteration 3 RMS(Cart)= 0.00005177 RMS(Int)= 0.00003134
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903
R2 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015
R3 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084
R4 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738
R5 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015
R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084
R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738
R8 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763
R9 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553
R10 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880
R11 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190
R12 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763
R13 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553
R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880
R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190
A1 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827
A2 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844
A3 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952
A4 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772
A5 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177
A6 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667
A7 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827
A8 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844
A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952
A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772
A11 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177
A12 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667
A13 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887
A14 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376
A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967
A16 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084
A17 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960
A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273
A19 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887
A20 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376
A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967
A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084
A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960
A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132
D3 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987
D4 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132
D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040
D7 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987
D8 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 1.74895 0.00041 0.09167 0.11171 0.20338 1.95232
D11 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368
D12 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894
D13 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824
D14 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824
D15 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894
D16 -1.74895 -0.00041 -0.09167 -0.11171 -0.20338 -1.95232
D17 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368
D18 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894
D19 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824
D20 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824
D21 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894
D22 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706
D23 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861
D24 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291
D25 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276
D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706
D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861
D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291
D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276
Item Value Threshold Converged?
Maximum Force 0.001092 0.000450 NO
RMS Force 0.000381 0.000300 NO
Maximum Displacement 0.316149 0.001800 NO
RMS Displacement 0.114124 0.001200 NO
Predicted change in Energy=-8.595142D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.281774 -1.455703 0.974982
2 6 0 1.860300 -2.895758 0.872921
3 1 0 1.647192 -0.883181 0.129001
4 1 0 1.654487 -0.981652 1.877282
5 1 0 1.494882 -3.468280 1.718902
6 1 0 1.487587 -3.369809 -0.029378
7 6 0 3.366953 -2.876941 0.872103
8 6 0 4.122508 -3.198494 -0.156803
9 1 0 3.824860 -2.531171 1.783712
10 1 0 5.193383 -3.130940 -0.121211
11 1 0 3.704199 -3.539986 -1.086604
12 6 0 -0.224879 -1.474520 0.975801
13 6 0 -0.980434 -1.152967 2.004706
14 1 0 -0.682786 -1.820289 0.064192
15 1 0 -2.051309 -1.220520 1.969114
16 1 0 -0.562125 -0.811475 2.934507
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.555270 0.000000
3 H 1.084895 2.156223 0.000000
4 H 1.085258 2.171382 1.751067 0.000000
5 H 2.156223 1.084895 3.038704 2.496774 0.000000
6 H 2.171382 1.085258 2.496774 3.060475 1.751067
7 C 2.525564 1.506771 2.735847 2.745004 2.138083
8 C 3.519663 2.503910 3.401404 3.891403 3.239672
9 H 2.877145 2.195895 3.193145 2.668386 2.512204
10 H 4.394172 3.486122 4.206008 4.597521 4.144722
11 H 3.802961 2.766718 3.573176 4.419390 3.571706
12 C 1.506771 2.525564 2.138083 2.141870 2.735847
13 C 2.503910 3.519663 3.239672 2.643558 3.401404
14 H 2.195895 2.877145 2.512204 3.074647 3.193145
15 H 3.486122 4.394172 4.144722 3.714622 4.206008
16 H 2.766718 3.802961 3.571706 2.461718 3.573176
6 7 8 9 10
6 H 0.000000
7 C 2.141870 0.000000
8 C 2.643558 1.316399 0.000000
9 H 3.074647 1.077156 2.073526 0.000000
10 H 3.714622 2.094525 1.073593 2.421014 0.000000
11 H 2.461718 2.095208 1.075234 3.044828 1.821256
12 C 2.745004 3.857305 4.811929 4.262584 5.771025
13 C 3.891403 4.811929 5.907311 5.003912 6.822604
14 H 2.668386 4.262584 5.003912 4.876574 6.023416
15 H 4.597521 5.771025 6.822604 6.023416 7.778478
16 H 4.419390 4.894621 6.099168 4.850497 6.916878
11 12 13 14 15
11 H 0.000000
12 C 4.894621 0.000000
13 C 6.099168 1.316399 0.000000
14 H 4.850497 1.077156 2.073526 0.000000
15 H 6.916878 2.094525 1.073593 2.421014 0.000000
16 H 6.466500 2.095208 1.075234 3.044828 1.821256
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.535835 0.133049 -0.547627
2 6 0 0.535835 -0.133049 0.547626
3 1 0 -0.185524 -0.302960 -1.477236
4 1 0 -0.632931 1.202695 -0.703242
5 1 0 0.185524 0.302960 1.477236
6 1 0 0.632931 -1.202695 0.703242
7 6 0 1.864752 0.464353 0.163636
8 6 0 2.941380 -0.229349 -0.140595
9 1 0 1.887799 1.539645 0.104634
10 1 0 3.855836 0.242144 -0.447298
11 1 0 2.956959 -1.303785 -0.102195
12 6 0 -1.864752 -0.464353 -0.163636
13 6 0 -2.941380 0.229349 0.140595
14 1 0 -1.887799 -1.539646 -0.104634
15 1 0 -3.855836 -0.242144 0.447298
16 1 0 -2.956959 1.303785 0.102195
---------------------------------------------------------------------
Rotational constants (GHZ): 15.5878140 1.3742052 1.3586210
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3158402622 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692433380 A.U. after 13 cycles
Convg = 0.1602D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001739346 0.000268901 -0.000393563
2 6 -0.001739332 -0.000268920 0.000393570
3 1 0.000119359 0.000246925 -0.000344540
4 1 -0.000716905 -0.000291869 -0.000032910
5 1 -0.000119366 -0.000246925 0.000344540
6 1 0.000716901 0.000291869 0.000032907
7 6 0.001074754 0.001713982 -0.001211817
8 6 0.000330786 -0.000057120 -0.000784362
9 1 0.000180164 -0.000561227 -0.000090207
10 1 -0.000098584 -0.000454310 0.000895660
11 1 -0.000524759 0.000124792 0.000591540
12 6 -0.001074757 -0.001713964 0.001211813
13 6 -0.000330788 0.000057151 0.000784350
14 1 -0.000180163 0.000561224 0.000090209
15 1 0.000098585 0.000454292 -0.000895654
16 1 0.000524759 -0.000124801 -0.000591536
-------------------------------------------------------------------
Cartesian Forces: Max 0.001739346 RMS 0.000717362
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000972181 RMS 0.000424376
Search for a local minimum.
Step number 4 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 3 4
DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01
SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00
Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 0
Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537
Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107
Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077
Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000
Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945
Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020
Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394
Eigenvalues --- 0.53930 0.62269
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-4.55332120D-05.
DidBck=F Rises=F RFO-DIIS coefs: 0.97535 0.02465
Iteration 1 RMS(Cart)= 0.03528934 RMS(Int)= 0.00047685
Iteration 2 RMS(Cart)= 0.00078242 RMS(Int)= 0.00008534
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789
R2 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136
R3 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976
R4 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961
R5 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136
R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976
R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961
R8 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605
R9 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512
R10 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861
R11 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082
R12 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605
R13 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512
R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861
R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082
A1 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992
A2 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888
A3 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065
A4 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008
A5 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276
A6 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027
A7 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992
A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888
A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065
A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008
A11 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276
A12 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027
A13 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964
A14 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534
A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820
A16 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807
A17 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657
A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845
A19 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964
A20 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534
A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820
A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807
A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657
A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733
D3 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687
D4 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739
D7 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687
D8 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568
D11 -1.14368 -0.00032 -0.00557 0.03447 0.02888 -1.11479
D12 -2.23894 0.00044 -0.00493 0.08173 0.07681 -2.16213
D13 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057
D14 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187
D15 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084
D16 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568
D17 1.14368 0.00032 0.00557 -0.03447 -0.02888 1.11479
D18 2.23894 -0.00044 0.00493 -0.08173 -0.07681 2.16213
D19 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057
D20 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187
D21 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084
D22 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055
D23 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564
D24 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012
D25 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711
D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055
D27 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564
D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012
D29 3.13276 0.00038 0.00057 0.02276 0.02331 -3.12711
Item Value Threshold Converged?
Maximum Force 0.000972 0.000450 NO
RMS Force 0.000424 0.000300 NO
Maximum Displacement 0.078106 0.001800 NO
RMS Displacement 0.035113 0.001200 NO
Predicted change in Energy=-1.380311D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.272004 -1.461682 0.994366
2 6 0 1.870070 -2.889779 0.853538
3 1 0 1.629339 -0.859488 0.164871
4 1 0 1.633985 -1.008835 1.911125
5 1 0 1.512736 -3.491973 1.683032
6 1 0 1.508090 -3.342625 -0.063222
7 6 0 3.377531 -2.851569 0.850357
8 6 0 4.137148 -3.210984 -0.161824
9 1 0 3.833764 -2.497830 1.759488
10 1 0 5.208459 -3.163524 -0.112599
11 1 0 3.719955 -3.581318 -1.080356
12 6 0 -0.235457 -1.499892 0.997546
13 6 0 -0.995073 -1.140477 2.009727
14 1 0 -0.691690 -1.853631 0.088416
15 1 0 -2.066385 -1.187937 1.960503
16 1 0 -0.577881 -0.770143 2.928260
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.554663 0.000000
3 H 1.085535 2.157382 0.000000
4 H 1.084688 2.170755 1.752635 0.000000
5 H 2.157382 1.085535 3.041116 2.496538 0.000000
6 H 2.170755 1.084688 2.496538 3.059489 1.752635
7 C 2.527008 1.507948 2.737600 2.749700 2.140310
8 C 3.550476 2.504750 3.453313 3.925863 3.220246
9 H 2.867338 2.197831 3.175918 2.660663 2.526131
10 H 4.429144 3.486144 4.265639 4.638428 4.121959
11 H 3.845750 2.764100 3.650976 4.462948 3.537813
12 C 1.507948 2.527008 2.140310 2.137890 2.737600
13 C 2.504750 3.550476 3.220246 2.634198 3.453313
14 H 2.197831 2.867338 2.526131 3.073225 3.175918
15 H 3.486144 4.429144 4.121959 3.705031 4.265639
16 H 2.764100 3.845750 3.537813 2.446198 3.650976
6 7 8 9 10
6 H 0.000000
7 C 2.137890 0.000000
8 C 2.634198 1.315563 0.000000
9 H 3.073225 1.076939 2.071731 0.000000
10 H 3.705031 2.092104 1.073492 2.416122 0.000000
11 H 2.446198 2.092234 1.074662 3.041646 1.823938
12 C 2.749700 3.860360 4.836491 4.258520 5.799683
13 C 3.925863 4.836491 5.944941 5.022220 6.861546
14 H 2.660663 4.258520 5.022220 4.866950 6.047147
15 H 4.638428 5.799683 6.861546 6.047147 7.818188
16 H 4.462947 4.929026 6.143111 4.879912 6.961094
11 12 13 14 15
11 H 0.000000
12 C 4.929026 0.000000
13 C 6.143111 1.315563 0.000000
14 H 4.879912 1.076939 2.071731 0.000000
15 H 6.961094 2.092104 1.073492 2.416122 0.000000
16 H 6.514837 2.092234 1.074662 3.041646 1.823938
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.547332 0.190256 -0.518146
2 6 0 0.547332 -0.190256 0.518146
3 1 0 -0.217398 -0.139038 -1.498500
4 1 0 -0.652608 1.269340 -0.550452
5 1 0 0.217398 0.139038 1.498500
6 1 0 0.652608 -1.269340 0.550452
7 6 0 1.869587 0.447434 0.173325
8 6 0 2.961102 -0.211709 -0.150454
9 1 0 1.886399 1.523831 0.203077
10 1 0 3.878757 0.291794 -0.388736
11 1 0 2.987636 -1.285679 -0.178426
12 6 0 -1.869587 -0.447434 -0.173325
13 6 0 -2.961102 0.211709 0.150454
14 1 0 -1.886399 -1.523831 -0.203077
15 1 0 -3.878757 -0.291794 0.388736
16 1 0 -2.987636 1.285679 0.178426
---------------------------------------------------------------------
Rotational constants (GHZ): 16.0434378 1.3612743 1.3434151
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0734255967 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692495375 A.U. after 11 cycles
Convg = 0.3704D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000394331 -0.001719456 0.000271093
2 6 -0.000394332 0.001719468 -0.000271099
3 1 -0.000389809 0.000053800 -0.000095705
4 1 -0.000020606 0.000025055 0.000043894
5 1 0.000389813 -0.000053800 0.000095704
6 1 0.000020605 -0.000025055 -0.000043894
7 6 0.000158525 -0.001558355 0.001339062
8 6 0.000509957 -0.000810809 -0.000620655
9 1 -0.000007074 0.000570581 -0.000172359
10 1 -0.000100286 0.000446535 -0.000003595
11 1 -0.000102609 0.000379967 -0.000138543
12 6 -0.000158526 0.001558336 -0.001339050
13 6 -0.000509957 0.000810794 0.000620660
14 1 0.000007074 -0.000570574 0.000172355
15 1 0.000100285 -0.000446525 0.000003592
16 1 0.000102608 -0.000379961 0.000138540
-------------------------------------------------------------------
Cartesian Forces: Max 0.001719468 RMS 0.000633795
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000902988 RMS 0.000318847
Search for a local minimum.
Step number 5 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 4 5
DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01
Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00
ITU= 0 1 1 1 0
Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781
Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107
Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079
Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000
Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952
Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986
Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344
Eigenvalues --- 0.53930 0.62823
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-1.99864974D-05.
DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424
Iteration 1 RMS(Cart)= 0.01230813 RMS(Int)= 0.00007582
Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001764
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613
R2 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133
R3 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970
R4 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155
R5 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133
R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970
R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155
R8 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736
R9 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510
R10 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840
R11 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087
R12 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736
R13 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510
R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840
R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087
A1 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065
A2 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839
A3 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324
A4 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039
A5 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038
A6 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947
A7 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065
A8 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839
A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324
A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039
A11 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038
A12 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947
A13 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855
A14 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600
A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850
A16 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715
A17 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630
A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973
A19 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855
A20 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600
A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850
A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715
A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630
A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682
D3 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02773
D4 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682
D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D6 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704
D7 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772
D8 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704
D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915
D11 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477
D12 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764
D13 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162
D14 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895
D15 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031
D16 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915
D17 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477
D18 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764
D19 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162
D20 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895
D21 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031
D22 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638
D23 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692
D24 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314
D25 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016
D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638
D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692
D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314
D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016
Item Value Threshold Converged?
Maximum Force 0.000903 0.000450 NO
RMS Force 0.000319 0.000300 NO
Maximum Displacement 0.034865 0.001800 NO
RMS Displacement 0.012327 0.001200 NO
Predicted change in Energy=-3.981352D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.274247 -1.460533 0.986647
2 6 0 1.867827 -2.890928 0.861256
3 1 0 1.633048 -0.867648 0.151122
4 1 0 1.637256 -0.999626 1.898935
5 1 0 1.509026 -3.483813 1.696781
6 1 0 1.504818 -3.351835 -0.051031
7 6 0 3.376505 -2.861102 0.858817
8 6 0 4.133496 -3.208839 -0.160285
9 1 0 3.834886 -2.509662 1.767749
10 1 0 5.204614 -3.156109 -0.114782
11 1 0 3.713070 -3.562868 -1.083794
12 6 0 -0.234431 -1.490359 0.989086
13 6 0 -0.991422 -1.142622 2.008188
14 1 0 -0.692812 -1.841799 0.080155
15 1 0 -2.062540 -1.195352 1.962685
16 1 0 -0.570996 -0.788593 2.931698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553735 0.000000
3 H 1.085519 2.157098 0.000000
4 H 1.084656 2.169554 1.752793 0.000000
5 H 2.157098 1.085519 3.041177 2.495695 0.000000
6 H 2.169554 1.084656 2.495695 3.058233 1.752793
7 C 2.529312 1.508975 2.741228 2.751712 2.139493
8 C 3.542221 2.505567 3.439533 3.918191 3.226786
9 H 2.875355 2.199185 3.187127 2.669644 2.522625
10 H 4.419944 3.486706 4.250157 4.629418 4.128744
11 H 3.828106 2.763991 3.621563 4.447008 3.549036
12 C 1.508975 2.529312 2.139493 2.138189 2.741228
13 C 2.505567 3.542221 3.226786 2.634830 3.439533
14 H 2.199185 2.875355 2.522625 3.073505 3.187127
15 H 3.486706 4.419944 4.128744 3.705518 4.250157
16 H 2.763991 3.828106 3.549036 2.446939 3.621563
6 7 8 9 10
6 H 0.000000
7 C 2.138189 0.000000
8 C 2.634830 1.316255 0.000000
9 H 3.073505 1.076931 2.072518 0.000000
10 H 3.705518 2.092106 1.073380 2.416189 0.000000
11 H 2.446939 2.092724 1.074692 3.042265 1.824594
12 C 2.751712 3.864552 4.832495 4.266689 5.794519
13 C 3.918191 4.832495 5.936018 5.021938 6.852152
14 H 2.669644 4.266689 5.021938 4.877916 6.045250
15 H 4.629418 5.794519 6.852152 6.045250 7.808454
16 H 4.447008 4.916796 6.127821 4.871206 6.945778
11 12 13 14 15
11 H 0.000000
12 C 4.916796 0.000000
13 C 6.127821 1.316255 0.000000
14 H 4.871207 1.076931 2.072518 0.000000
15 H 6.945778 2.092106 1.073380 2.416189 0.000000
16 H 6.494151 2.092724 1.074692 3.042265 1.824594
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.543866 0.167124 -0.528963
2 6 0 0.543866 -0.167124 0.528963
3 1 0 -0.208785 -0.204642 -1.492220
4 1 0 -0.648779 1.243754 -0.608571
5 1 0 0.208785 0.204642 1.492220
6 1 0 0.648779 -1.243754 0.608571
7 6 0 1.870456 0.454838 0.167952
8 6 0 2.956266 -0.219733 -0.145889
9 1 0 1.891288 1.531544 0.160997
10 1 0 3.873190 0.272455 -0.408849
11 1 0 2.974127 -1.294262 -0.151505
12 6 0 -1.870456 -0.454838 -0.167952
13 6 0 -2.956266 0.219733 0.145889
14 1 0 -1.891288 -1.531544 -0.160998
15 1 0 -3.873190 -0.272455 0.408849
16 1 0 -2.974127 1.294262 0.151505
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8889941 1.3636990 1.3465956
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0729205290 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692534140 A.U. after 11 cycles
Convg = 0.1777D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000156251 -0.000458280 0.000173083
2 6 -0.000156252 0.000458281 -0.000173082
3 1 -0.000078674 0.000018224 0.000003526
4 1 -0.000011957 0.000120604 0.000034403
5 1 0.000078674 -0.000018224 -0.000003526
6 1 0.000011958 -0.000120604 -0.000034402
7 6 0.000034895 -0.000128383 0.000010561
8 6 -0.000127318 0.000152208 -0.000021521
9 1 -0.000012053 -0.000024307 0.000021408
10 1 -0.000008244 0.000019054 0.000029221
11 1 -0.000007780 -0.000089765 0.000064905
12 6 -0.000034895 0.000128389 -0.000010565
13 6 0.000127319 -0.000152215 0.000021523
14 1 0.000012053 0.000024304 -0.000021407
15 1 0.000008244 -0.000019050 -0.000029223
16 1 0.000007780 0.000089765 -0.000064905
-------------------------------------------------------------------
Cartesian Forces: Max 0.000458281 RMS 0.000122349
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000291067 RMS 0.000065919
Search for a local minimum.
Step number 6 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 4 5 6
DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01
SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01
Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00
ITU= 1 0 1 1 1 0
Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744
Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093
Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955
Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998
Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956
Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318
Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349
Eigenvalues --- 0.53930 0.63347
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
RFO step: Lambda=-7.69059807D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.89550 0.06141 0.04878 -0.00570
Iteration 1 RMS(Cart)= 0.00122428 RMS(Int)= 0.00000262
Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506
R2 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129
R3 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987
R4 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126
R5 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129
R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987
R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126
R8 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721
R9 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512
R10 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837
R11 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081
R12 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721
R13 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512
R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837
R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081
A1 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073
A2 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946
A3 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330
A4 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025
A5 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932
A6 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948
A7 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073
A8 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946
A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330
A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025
A11 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932
A12 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948
A13 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820
A14 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607
A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876
A16 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690
A17 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624
A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004
A19 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820
A20 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607
A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876
A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690
A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624
A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636
D3 1.02773 0.00006 0.00007 0.00116 0.00123 1.02896
D4 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636
D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627
D7 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896
D8 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060
D11 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232
D12 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676
D13 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350
D14 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890
D15 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137
D16 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060
D17 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232
D18 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676
D19 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350
D20 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890
D21 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137
D22 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569
D23 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015
D24 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349
D25 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084
D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569
D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015
D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349
D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084
Item Value Threshold Converged?
Maximum Force 0.000291 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.004376 0.001800 NO
RMS Displacement 0.001224 0.001200 NO
Predicted change in Energy=-1.332854D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.274368 -1.460879 0.987644
2 6 0 1.867706 -2.890582 0.860260
3 1 0 1.632533 -0.866965 0.152604
4 1 0 1.637020 -1.000182 1.900283
5 1 0 1.509541 -3.484495 1.695299
6 1 0 1.505054 -3.351279 -0.052379
7 6 0 3.376238 -2.860928 0.858563
8 6 0 4.133268 -3.208650 -0.160414
9 1 0 3.834269 -2.508789 1.767410
10 1 0 5.204340 -3.155489 -0.114688
11 1 0 3.712965 -3.565184 -1.082979
12 6 0 -0.234164 -1.490533 0.989341
13 6 0 -0.991194 -1.142811 2.008318
14 1 0 -0.692195 -1.842672 0.080494
15 1 0 -2.062266 -1.195972 1.962592
16 1 0 -0.570891 -0.786277 2.930882
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553167 0.000000
3 H 1.085498 2.156642 0.000000
4 H 1.084743 2.169902 1.752754 0.000000
5 H 2.156642 1.085498 3.040806 2.496013 0.000000
6 H 2.169902 1.084743 2.496013 3.059078 1.752754
7 C 2.528766 1.508824 2.741308 2.751806 2.138580
8 C 3.542041 2.505137 3.440224 3.918553 3.225478
9 H 2.873890 2.199103 3.186036 2.668605 2.522214
10 H 4.419448 3.486233 4.250481 4.629387 4.127450
11 H 3.829143 2.763375 3.624258 4.448441 3.546889
12 C 1.508824 2.528766 2.138580 2.138128 2.741308
13 C 2.505137 3.542041 3.225478 2.634298 3.440224
14 H 2.199103 2.873890 2.522214 3.073543 3.186036
15 H 3.486233 4.419448 4.127450 3.704988 4.250481
16 H 2.763375 3.829143 3.546889 2.445969 3.624258
6 7 8 9 10
6 H 0.000000
7 C 2.138128 0.000000
8 C 2.634298 1.316176 0.000000
9 H 3.073543 1.076939 2.072610 0.000000
10 H 3.704988 2.091875 1.073365 2.416114 0.000000
11 H 2.445969 2.092593 1.074661 3.042269 1.824729
12 C 2.751806 3.863947 4.832011 4.265488 5.793814
13 C 3.918553 4.832011 5.935588 5.020859 6.851472
14 H 2.668605 4.265488 5.020859 4.876297 6.044064
15 H 4.629387 5.793814 6.851472 6.044064 7.807583
16 H 4.448441 4.917165 6.128060 4.870950 6.945643
11 12 13 14 15
11 H 0.000000
12 C 4.917165 0.000000
13 C 6.128060 1.316176 0.000000
14 H 4.870950 1.076939 2.072610 0.000000
15 H 6.945643 2.091875 1.073365 2.416114 0.000000
16 H 6.494985 2.092593 1.074661 3.042269 1.824729
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.543920 0.169428 -0.527757
2 6 0 0.543920 -0.169428 0.527757
3 1 0 -0.209849 -0.198908 -1.492656
4 1 0 -0.649299 1.246365 -0.603716
5 1 0 0.209849 0.198908 1.492656
6 1 0 0.649299 -1.246365 0.603716
7 6 0 1.870168 0.454291 0.169159
8 6 0 2.956062 -0.219074 -0.146646
9 1 0 1.890325 1.531032 0.164872
10 1 0 3.872670 0.274326 -0.408369
11 1 0 2.974818 -1.293553 -0.152921
12 6 0 -1.870168 -0.454291 -0.169159
13 6 0 -2.956062 0.219074 0.146647
14 1 0 -1.890325 -1.531032 -0.164872
15 1 0 -3.872670 -0.274326 0.408369
16 1 0 -2.974818 1.293553 0.152921
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0951838624 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692535162 A.U. after 9 cycles
Convg = 0.3162D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000037120 -0.000114084 -0.000071318
2 6 -0.000037120 0.000114084 0.000071318
3 1 0.000038116 0.000036460 -0.000008741
4 1 0.000003525 0.000004338 -0.000003868
5 1 -0.000038116 -0.000036460 0.000008740
6 1 -0.000003526 -0.000004338 0.000003868
7 6 0.000034281 0.000049982 -0.000090969
8 6 -0.000004040 -0.000064548 0.000064932
9 1 -0.000008863 -0.000003483 -0.000001946
10 1 0.000010395 0.000004154 -0.000013309
11 1 0.000002438 0.000038372 -0.000006711
12 6 -0.000034280 -0.000049985 0.000090970
13 6 0.000004040 0.000064552 -0.000064933
14 1 0.000008863 0.000003484 0.000001945
15 1 -0.000010395 -0.000004156 0.000013310
16 1 -0.000002438 -0.000038373 0.000006711
-------------------------------------------------------------------
Cartesian Forces: Max 0.000114084 RMS 0.000043134
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000109961 RMS 0.000021752
Search for a local minimum.
Step number 7 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 4 5 6 7
DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01
SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5137D-02
Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00
ITU= 1 1 0 1 1 1 0
Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872
Eigenvalues --- 0.02681 0.02681 0.02972 0.04091 0.04135
Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959
Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998
Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956
Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519
Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695
Eigenvalues --- 0.53930 0.62917
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3
RFO step: Lambda=-8.00083482D-08.
DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16601 -0.00620 -0.00865 -0.00159
Iteration 1 RMS(Cart)= 0.00023501 RMS(Int)= 0.00000037
Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464
R2 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139
R3 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989
R4 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132
R5 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139
R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989
R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132
R8 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714
R9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511
R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839
R11 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079
R12 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714
R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511
R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839
R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079
A1 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086
A2 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948
A3 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331
A4 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006
A5 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946
A6 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937
A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086
A8 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948
A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331
A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006
A11 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946
A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937
A13 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832
A14 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596
A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876
A16 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695
A17 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620
A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003
A19 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832
A20 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596
A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876
A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695
A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620
A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651
D3 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869
D4 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651
D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D6 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639
D7 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869
D8 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127
D11 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225
D12 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583
D13 0.97350 0.00000 0.00026 0.00008 0.00034 0.97384
D14 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817
D15 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149
D16 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127
D17 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225
D18 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583
D19 -0.97350 0.00000 -0.00026 -0.00008 -0.00034 -0.97384
D20 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817
D21 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149
D22 3.12569 0.00000 0.00029 -0.00026 0.00003 3.12572
D23 -0.02015 0.00004 0.00070 0.00044 0.00113 -0.01902
D24 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290
D25 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135
D26 -3.12569 0.00000 -0.00029 0.00026 -0.00003 -3.12572
D27 0.02015 -0.00004 -0.00070 -0.00044 -0.00113 0.01902
D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290
D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135
Item Value Threshold Converged?
Maximum Force 0.000110 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000601 0.001800 YES
RMS Displacement 0.000235 0.001200 YES
Predicted change in Energy=-1.327386D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5532 -DE/DX = -0.0001 !
! R2 R(1,3) 1.0855 -DE/DX = 0.0 !
! R3 R(1,4) 1.0847 -DE/DX = 0.0 !
! R4 R(1,12) 1.5088 -DE/DX = 0.0 !
! R5 R(2,5) 1.0855 -DE/DX = 0.0 !
! R6 R(2,6) 1.0847 -DE/DX = 0.0 !
! R7 R(2,7) 1.5088 -DE/DX = 0.0 !
! R8 R(7,8) 1.3162 -DE/DX = 0.0 !
! R9 R(7,9) 1.0769 -DE/DX = 0.0 !
! R10 R(8,10) 1.0734 -DE/DX = 0.0 !
! R11 R(8,11) 1.0747 -DE/DX = 0.0 !
! R12 R(12,13) 1.3162 -DE/DX = 0.0 !
! R13 R(12,14) 1.0769 -DE/DX = 0.0 !
! R14 R(13,15) 1.0734 -DE/DX = 0.0 !
! R15 R(13,16) 1.0747 -DE/DX = 0.0 !
! A1 A(2,1,3) 108.3307 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.4043 -DE/DX = 0.0 !
! A3 A(2,1,12) 111.3427 -DE/DX = 0.0 !
! A4 A(3,1,4) 107.7302 -DE/DX = 0.0 !
! A5 A(3,1,12) 109.9689 -DE/DX = 0.0 !
! A6 A(4,1,12) 109.9779 -DE/DX = 0.0 !
! A7 A(1,2,5) 108.3307 -DE/DX = 0.0 !
! A8 A(1,2,6) 109.4043 -DE/DX = 0.0 !
! A9 A(1,2,7) 111.3427 -DE/DX = 0.0 !
! A10 A(5,2,6) 107.7302 -DE/DX = 0.0 !
! A11 A(5,2,7) 109.9689 -DE/DX = 0.0 !
! A12 A(6,2,7) 109.9779 -DE/DX = 0.0 !
! A13 A(2,7,8) 124.8019 -DE/DX = 0.0 !
! A14 A(2,7,9) 115.5122 -DE/DX = 0.0 !
! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 !
! A16 A(7,8,10) 121.8623 -DE/DX = 0.0 !
! A17 A(7,8,11) 121.8246 -DE/DX = 0.0 !
! A18 A(10,8,11) 116.3127 -DE/DX = 0.0 !
! A19 A(1,12,13) 124.8019 -DE/DX = 0.0 !
! A20 A(1,12,14) 115.5122 -DE/DX = 0.0 !
! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 !
! A22 A(12,13,15) 121.8623 -DE/DX = 0.0 !
! A23 A(12,13,16) 121.8246 -DE/DX = 0.0 !
! A24 A(15,13,16) 116.3127 -DE/DX = 0.0 !
! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 !
! D2 D(3,1,2,6) -62.8169 -DE/DX = 0.0 !
! D3 D(3,1,2,7) 58.955 -DE/DX = 0.0 !
! D4 D(4,1,2,5) 62.8169 -DE/DX = 0.0 !
! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 !
! D6 D(4,1,2,7) -58.2281 -DE/DX = 0.0 !
! D7 D(12,1,2,5) -58.955 -DE/DX = 0.0 !
! D8 D(12,1,2,6) 58.2281 -DE/DX = 0.0 !
! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 !
! D10 D(2,1,12,13) 114.6261 -DE/DX = 0.0 !
! D11 D(2,1,12,14) -64.3041 -DE/DX = 0.0 !
! D12 D(3,1,12,13) -125.2923 -DE/DX = 0.0 !
! D13 D(3,1,12,14) 55.7775 -DE/DX = 0.0 !
! D14 D(4,1,12,13) -6.8122 -DE/DX = 0.0 !
! D15 D(4,1,12,14) 174.2576 -DE/DX = 0.0 !
! D16 D(1,2,7,8) -114.6261 -DE/DX = 0.0 !
! D17 D(1,2,7,9) 64.3041 -DE/DX = 0.0 !
! D18 D(5,2,7,8) 125.2923 -DE/DX = 0.0 !
! D19 D(5,2,7,9) -55.7775 -DE/DX = 0.0 !
! D20 D(6,2,7,8) 6.8122 -DE/DX = 0.0 !
! D21 D(6,2,7,9) -174.2576 -DE/DX = 0.0 !
! D22 D(2,7,8,10) 179.0888 -DE/DX = 0.0 !
! D23 D(2,7,8,11) -1.1545 -DE/DX = 0.0 !
! D24 D(9,7,8,10) 0.2001 -DE/DX = 0.0 !
! D25 D(9,7,8,11) 179.9568 -DE/DX = 0.0 !
! D26 D(1,12,13,15) -179.0888 -DE/DX = 0.0 !
! D27 D(1,12,13,16) 1.1545 -DE/DX = 0.0 !
! D28 D(14,12,13,15) -0.2001 -DE/DX = 0.0 !
! D29 D(14,12,13,16) -179.9568 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.274368 -1.460879 0.987644
2 6 0 1.867706 -2.890582 0.860260
3 1 0 1.632533 -0.866965 0.152604
4 1 0 1.637020 -1.000182 1.900283
5 1 0 1.509541 -3.484495 1.695299
6 1 0 1.505054 -3.351279 -0.052379
7 6 0 3.376238 -2.860928 0.858563
8 6 0 4.133268 -3.208650 -0.160414
9 1 0 3.834269 -2.508789 1.767410
10 1 0 5.204340 -3.155489 -0.114688
11 1 0 3.712965 -3.565184 -1.082979
12 6 0 -0.234164 -1.490533 0.989341
13 6 0 -0.991194 -1.142811 2.008318
14 1 0 -0.692195 -1.842672 0.080494
15 1 0 -2.062266 -1.195972 1.962592
16 1 0 -0.570891 -0.786277 2.930882
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553167 0.000000
3 H 1.085498 2.156642 0.000000
4 H 1.084743 2.169902 1.752754 0.000000
5 H 2.156642 1.085498 3.040806 2.496013 0.000000
6 H 2.169902 1.084743 2.496013 3.059078 1.752754
7 C 2.528766 1.508824 2.741308 2.751806 2.138580
8 C 3.542041 2.505137 3.440224 3.918553 3.225478
9 H 2.873890 2.199103 3.186036 2.668605 2.522214
10 H 4.419448 3.486233 4.250481 4.629387 4.127450
11 H 3.829143 2.763375 3.624258 4.448441 3.546889
12 C 1.508824 2.528766 2.138580 2.138128 2.741308
13 C 2.505137 3.542041 3.225478 2.634298 3.440224
14 H 2.199103 2.873890 2.522214 3.073543 3.186036
15 H 3.486233 4.419448 4.127450 3.704988 4.250481
16 H 2.763375 3.829143 3.546889 2.445969 3.624258
6 7 8 9 10
6 H 0.000000
7 C 2.138128 0.000000
8 C 2.634298 1.316176 0.000000
9 H 3.073543 1.076939 2.072610 0.000000
10 H 3.704988 2.091875 1.073365 2.416114 0.000000
11 H 2.445969 2.092593 1.074661 3.042269 1.824729
12 C 2.751806 3.863947 4.832011 4.265488 5.793814
13 C 3.918553 4.832011 5.935588 5.020859 6.851472
14 H 2.668605 4.265488 5.020859 4.876297 6.044064
15 H 4.629387 5.793814 6.851472 6.044064 7.807583
16 H 4.448441 4.917165 6.128060 4.870950 6.945643
11 12 13 14 15
11 H 0.000000
12 C 4.917165 0.000000
13 C 6.128060 1.316176 0.000000
14 H 4.870950 1.076939 2.072610 0.000000
15 H 6.945643 2.091875 1.073365 2.416114 0.000000
16 H 6.494985 2.092593 1.074661 3.042269 1.824729
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.543920 0.169428 -0.527757
2 6 0 0.543920 -0.169428 0.527757
3 1 0 -0.209849 -0.198908 -1.492656
4 1 0 -0.649299 1.246365 -0.603716
5 1 0 0.209849 0.198908 1.492656
6 1 0 0.649299 -1.246365 0.603716
7 6 0 1.870168 0.454291 0.169159
8 6 0 2.956062 -0.219074 -0.146646
9 1 0 1.890325 1.531032 0.164872
10 1 0 3.872670 0.274326 -0.408369
11 1 0 2.974818 -1.293553 -0.152921
12 6 0 -1.870168 -0.454291 -0.169159
13 6 0 -2.956062 0.219074 0.146647
14 1 0 -1.890325 -1.531032 -0.164872
15 1 0 -3.872670 -0.274326 0.408369
16 1 0 -2.974818 1.293553 0.152921
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8983014 1.3639932 1.3467955
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786
Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633
Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327
Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261
Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293
Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479
Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415
Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019
Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869
Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849
Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447
Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137
Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236
Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141
Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782
Alpha virt. eigenvalues -- 2.52939
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.462845 0.234723 0.382627 0.391660 -0.049128 -0.043475
2 C 0.234723 5.462845 -0.049128 -0.043475 0.382627 0.391660
3 H 0.382627 -0.049128 0.501005 -0.022558 0.003368 -0.001042
4 H 0.391660 -0.043475 -0.022558 0.499209 -0.001042 0.002810
5 H -0.049128 0.382627 0.003368 -0.001042 0.501005 -0.022558
6 H -0.043475 0.391660 -0.001042 0.002810 -0.022558 0.499209
7 C -0.082152 0.273799 0.000962 -0.000101 -0.045537 -0.049618
8 C 0.000756 -0.080130 0.000921 0.000182 0.000956 0.001782
9 H -0.000138 -0.040138 0.000209 0.001402 -0.000554 0.002210
10 H -0.000070 0.002628 -0.000010 0.000000 -0.000059 0.000055
11 H 0.000056 -0.001949 0.000062 0.000003 0.000058 0.002262
12 C 0.273799 -0.082152 -0.045537 -0.049618 0.000962 -0.000101
13 C -0.080130 0.000756 0.000956 0.001782 0.000921 0.000182
14 H -0.040138 -0.000138 -0.000554 0.002210 0.000209 0.001402
15 H 0.002628 -0.000070 -0.000059 0.000055 -0.000010 0.000000
16 H -0.001949 0.000056 0.000058 0.002262 0.000062 0.000003
7 8 9 10 11 12
1 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.273799
2 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 -0.082152
3 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.045537
4 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.049618
5 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.000962
6 H -0.049618 0.001782 0.002210 0.000055 0.002262 -0.000101
7 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.004458
8 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.000055
9 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.000032
10 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.000001
11 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.000001
12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268918
13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544539
14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398249
15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146
16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054800
13 14 15 16
1 C -0.080130 -0.040138 0.002628 -0.001949
2 C 0.000756 -0.000138 -0.000070 0.000056
3 H 0.000956 -0.000554 -0.000059 0.000058
4 H 0.001782 0.002210 0.000055 0.002262
5 H 0.000921 0.000209 -0.000010 0.000062
6 H 0.000182 0.001402 0.000000 0.000003
7 C -0.000055 -0.000032 0.000001 -0.000001
8 C 0.000000 0.000002 0.000000 0.000000
9 H 0.000002 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.544539 0.398249 -0.051146 -0.054800
13 C 5.195600 -0.040978 0.396011 0.399803
14 H -0.040978 0.459279 -0.002115 0.002309
15 H 0.396011 -0.002115 0.466157 -0.021665
16 H 0.399803 0.002309 -0.021665 0.469523
Mulliken atomic charges:
1
1 C -0.451915
2 C -0.451915
3 H 0.228722
4 H 0.215218
5 H 0.228722
6 H 0.215218
7 C -0.207483
8 C -0.419389
9 H 0.220296
10 H 0.210213
11 H 0.204340
12 C -0.207483
13 C -0.419389
14 H 0.220296
15 H 0.210213
16 H 0.204340
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.007975
2 C -0.007975
7 C 0.012812
8 C -0.004837
12 C 0.012812
13 C -0.004837
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 910.1983
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.9007 YY= -36.1926 ZZ= -42.0936
XY= -0.0385 XZ= -1.6263 YZ= 0.2346
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1616 YY= 2.8697 ZZ= -3.0313
XY= -0.0385 XZ= -1.6263 YZ= 0.2346
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= 3.8764
XXXZ= -36.2285 YYYX= -1.7138 YYYZ= 0.1118 ZZZX= -1.0237
ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110
XXYZ= -1.2676 YYXZ= -0.6122 ZZXY= -0.2016
N-N= 2.130951838624D+02 E-N=-9.643653168508D+02 KE= 2.312827046207D+02
1\1\GINC-CX1-15-37-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\04-Mar-2013\0\\#
opt hf/3-21g geom=connectivity\\react_antici\\0,1\C,1.2743677377,-1.4
608787371,0.987643915\C,1.8677063999,-2.8905820678,0.860259552\H,1.632
5332306,-0.8669654918,0.1526041129\H,1.6370202979,-1.0001820582,1.9002
826493\H,1.5095409064,-3.4844953149,1.6952993527\H,1.505053844,-3.3512
787462,-0.052379184\C,3.3762382591,-2.8609275651,0.8585626275\C,4.1332
682188,-3.2086498136,-0.1604142469\H,3.8342691054,-2.50878919,1.767409
6191\H,5.2043399844,-3.1554889184,-0.1146882683\H,3.7129654915,-3.5651
837485,-1.0829787627\C,-0.2341641219,-1.4905332406,0.9893408417\C,-0.9
911940788,-1.1428110151,2.0083177259\H,-0.6921949702,-1.8426716183,0.0
804938521\H,-2.0622658451,-1.1959718917,1.9625917419\H,-0.5708913497,-
0.7862770829,2.9308822419\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.
6925352\RMSD=3.162e-09\RMSF=4.313e-05\Dipole=0.,0.,0.\Quadrupole=0.759
8184,-2.3197283,1.55991,0.571828,0.3615154,1.2893416\PG=C01 [X(C6H10)]
\\@
The impersonal hand of government can
never replace the helping hand of a neighbor.
-- Hubert H. Humphrey
Job cpu time: 0 days 0 hours 0 minutes 46.2 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 4 17:10:26 2013.