Log. File2C6H10
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73696/Gau-12236.inp -scrdir=/home/scan-user-1/run/73696/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12237.
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.3949166.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;
-------------
15reac_gauche
-------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 0.3976 -0.56769 -0.26252
C 1.28243 -0.81714 0.97298
H -0.61729 -0.8144 -0.03006
H 0.73645 -1.17847 -1.07309
H 0.94358 -0.20636 1.78355
H 1.22119 -1.84795 1.25329
C 0.48575 0.91591 -0.66596
C 1.61916 1.61799 -0.42301
H -0.3479 1.39239 -1.13809
H 1.68041 2.6488 -0.70333
H 2.4528 1.14151 0.04912
C 2.74311 -0.46205 0.63842
C 3.014 0.50298 -0.27367
H 3.54411 -0.97728 1.1261
H 4.02889 0.7497 -0.50612
H 2.213 1.01821 -0.76135
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(1,7) 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(2,12) 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(8,16) 0.9093 estimate D2E/DX2 !
! R13 R(11,13) 0.9093 estimate D2E/DX2 !
! R14 R(11,16) 0.8541 estimate D2E/DX2 !
! R15 R(12,13) 1.3552 estimate D2E/DX2 !
! R16 R(12,14) 1.07 estimate D2E/DX2 !
! R17 R(13,15) 1.07 estimate D2E/DX2 !
! R18 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(2,1,7) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,7) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,7) 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(1,2,12) 109.4712 estimate D2E/DX2 !
! A10 A(5,2,6) 109.4712 estimate D2E/DX2 !
! A11 A(5,2,12) 109.4712 estimate D2E/DX2 !
! A12 A(6,2,12) 109.4712 estimate D2E/DX2 !
! A13 A(1,7,8) 120.0 estimate D2E/DX2 !
! A14 A(1,7,9) 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(7,8,16) 97.9188 estimate D2E/DX2 !
! A19 A(10,8,11) 120.0 estimate D2E/DX2 !
! A20 A(10,8,16) 120.0387 estimate D2E/DX2 !
! A21 A(8,11,13) 129.5619 estimate D2E/DX2 !
! A22 A(2,12,13) 120.0 estimate D2E/DX2 !
! A23 A(2,12,14) 120.0 estimate D2E/DX2 !
! A24 A(13,12,14) 120.0 estimate D2E/DX2 !
! A25 A(11,13,12) 97.9188 estimate D2E/DX2 !
! A26 A(11,13,15) 120.0387 estimate D2E/DX2 !
! A27 A(12,13,15) 120.0 estimate D2E/DX2 !
! A28 A(12,13,16) 120.0 estimate D2E/DX2 !
! A29 A(15,13,16) 120.0 estimate D2E/DX2 !
! A30 A(8,16,13) 129.5619 estimate D2E/DX2 !
! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 !
! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 !
! D3 D(3,1,2,12) 180.0 estimate D2E/DX2 !
! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 !
! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 !
! D6 D(4,1,2,12) 60.0 estimate D2E/DX2 !
! D7 D(7,1,2,5) 60.0 estimate D2E/DX2 !
! D8 D(7,1,2,6) 180.0 estimate D2E/DX2 !
! D9 D(7,1,2,12) -60.0 estimate D2E/DX2 !
! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 !
! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 !
! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 !
! D13 D(3,1,7,9) -30.0 estimate D2E/DX2 !
! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 !
! D15 D(4,1,7,9) 90.0 estimate D2E/DX2 !
! D16 D(1,2,12,13) 30.0 estimate D2E/DX2 !
! D17 D(1,2,12,14) -150.0 estimate D2E/DX2 !
! D18 D(5,2,12,13) -90.0 estimate D2E/DX2 !
! D19 D(5,2,12,14) 90.0 estimate D2E/DX2 !
! D20 D(6,2,12,13) 150.0 estimate D2E/DX2 !
! D21 D(6,2,12,14) -30.0 estimate D2E/DX2 !
! D22 D(1,7,8,10) 179.9998 estimate D2E/DX2 !
! D23 D(1,7,8,11) -0.0001 estimate D2E/DX2 !
! D24 D(1,7,8,16) 48.4021 estimate D2E/DX2 !
! D25 D(9,7,8,10) -0.0002 estimate D2E/DX2 !
! D26 D(9,7,8,11) 179.9999 estimate D2E/DX2 !
! D27 D(9,7,8,16) -131.5979 estimate D2E/DX2 !
! D28 D(7,8,11,13) 69.8753 estimate D2E/DX2 !
! D29 D(10,8,11,13) -110.1246 estimate D2E/DX2 !
! D30 D(7,8,16,13) -119.0338 estimate D2E/DX2 !
! D31 D(10,8,16,13) 109.3937 estimate D2E/DX2 !
! D32 D(8,11,13,12) -119.0338 estimate D2E/DX2 !
! D33 D(8,11,13,15) 109.3936 estimate D2E/DX2 !
! D34 D(2,12,13,11) 48.4021 estimate D2E/DX2 !
! D35 D(2,12,13,15) 179.9999 estimate D2E/DX2 !
! D36 D(2,12,13,16) -0.0001 estimate D2E/DX2 !
! D37 D(14,12,13,11) -131.5979 estimate D2E/DX2 !
! D38 D(14,12,13,15) -0.0001 estimate D2E/DX2 !
! D39 D(14,12,13,16) 179.9999 estimate D2E/DX2 !
! D40 D(12,13,16,8) 69.8753 estimate D2E/DX2 !
! D41 D(15,13,16,8) -110.1247 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 99 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.397598 -0.567688 -0.262516
2 6 0 1.282431 -0.817137 0.972978
3 1 0 -0.617289 -0.814402 -0.030061
4 1 0 0.736454 -1.178469 -1.073087
5 1 0 0.943576 -0.206357 1.783549
6 1 0 1.221185 -1.847949 1.253291
7 6 0 0.485747 0.915911 -0.665957
8 6 0 1.619160 1.617993 -0.423013
9 1 0 -0.347896 1.392393 -1.138085
10 1 0 1.680407 2.648804 -0.703329
11 1 0 2.452802 1.141511 0.049116
12 6 0 2.743111 -0.462053 0.638417
13 6 0 3.014004 0.502980 -0.273665
14 1 0 3.544114 -0.977283 1.126098
15 1 0 4.028892 0.749695 -0.506119
16 1 0 2.213001 1.018209 -0.761347
---------------------------------------------------------------------
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 2.468846 3.024610 0.000000
6 H 2.148263 1.070000 2.468846 2.468846 1.747303
7 C 1.540000 2.514809 2.148263 2.148263 2.732978
8 C 2.509019 2.827019 3.327561 3.003658 2.941697
9 H 2.272510 3.463607 2.483995 2.790944 3.572092
10 H 3.490808 3.870547 4.210285 3.959266 3.857385
11 H 2.691159 2.461624 3.641061 3.096368 2.665102
12 C 2.514809 1.540000 3.444314 2.732978 2.148263
13 C 2.827019 2.509019 3.870547 2.941697 3.003658
14 H 3.463607 2.272510 4.322095 3.572092 2.790944
15 H 3.870547 3.490808 4.925448 3.857385 3.959266
16 H 2.461624 2.691159 3.450187 2.665102 3.096368
6 7 8 9 10
6 H 0.000000
7 C 3.444314 0.000000
8 C 3.870547 1.355200 0.000000
9 H 4.322095 1.070000 2.105120 0.000000
10 H 4.925448 2.105120 1.070000 2.425200 0.000000
11 H 3.450187 2.105120 1.070000 3.052261 1.853294
12 C 2.148263 2.948875 2.591620 4.018613 3.550642
13 C 3.327561 2.591620 1.791968 3.583385 2.562744
14 H 2.483995 4.018613 3.583385 5.088185 4.468637
15 H 4.210285 3.550642 2.562744 4.468637 3.026696
16 H 3.641061 1.732909 0.909317 2.615366 1.716352
11 12 13 14 15
11 H 0.000000
12 C 1.732909 0.000000
13 C 0.909317 1.355200 0.000000
14 H 2.615366 1.070000 2.105120 0.000000
15 H 1.716352 2.105120 1.070000 2.425200 0.000000
16 H 0.854142 2.105120 1.070000 3.052261 1.853294
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.256667 0.725963 1.216595
2 6 0 0.256667 -0.725963 1.216595
3 1 0 0.100000 1.230366 2.090247
4 1 0 -1.326667 0.725963 1.216595
5 1 0 1.326667 -0.725963 1.216595
6 1 0 -0.100000 -1.230366 2.090247
7 6 0 0.256667 1.451926 -0.040809
8 6 0 0.482533 0.754950 -1.180886
9 1 0 0.435000 2.506627 -0.014311
10 1 0 0.839197 1.259353 -2.054539
11 1 0 0.304201 -0.299752 -1.207384
12 6 0 -0.256667 -1.451926 -0.040809
13 6 0 -0.482533 -0.754950 -1.180886
14 1 0 -0.435000 -2.506627 -0.014311
15 1 0 -0.839197 -1.259353 -2.054539
16 1 0 -0.304201 0.299752 -1.207384
---------------------------------------------------------------------
Rotational constants (GHZ): 4.8731382 4.5373043 2.6292969
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 243.2857540086 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B)
(A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
(A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.009841115 A.U. after 16 cycles
Convg = 0.2395D-08 -V/T = 1.9921
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A)
(B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
(A) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564
Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233
Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375
Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484
Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398
Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955
Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039
Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253
Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097
Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461
Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150
Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095
Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529
Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944
Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751
Alpha virt. eigenvalues -- 2.63400
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.473727 0.210389 0.377190 0.391505 -0.054040 -0.033481
2 C 0.210389 5.473727 -0.033481 -0.054040 0.391505 0.377190
3 H 0.377190 -0.033481 0.502183 -0.025563 0.000467 -0.003746
4 H 0.391505 -0.054040 -0.025563 0.503203 0.002980 0.000467
5 H -0.054040 0.391505 0.000467 0.002980 0.503203 -0.025563
6 H -0.033481 0.377190 -0.003746 0.000467 -0.025563 0.502183
7 C 0.309623 -0.103940 -0.040888 -0.057976 -0.007446 0.004551
8 C -0.131917 0.030684 0.004917 -0.004262 0.011675 -0.001362
9 H -0.025382 0.002461 -0.000976 0.000319 0.000196 -0.000044
10 H 0.002787 -0.000568 -0.000079 0.000050 -0.000124 0.000008
11 H -0.013654 0.020808 0.000388 -0.000915 0.004336 -0.000690
12 C -0.103940 0.309623 0.004551 -0.007446 -0.057976 -0.040888
13 C 0.030684 -0.131917 -0.001362 0.011675 -0.004262 0.004917
14 H 0.002461 -0.025382 -0.000044 0.000196 0.000319 -0.000976
15 H -0.000568 0.002787 0.000008 -0.000124 0.000050 -0.000079
16 H 0.020808 -0.013654 -0.000690 0.004336 -0.000915 0.000388
7 8 9 10 11 12
1 C 0.309623 -0.131917 -0.025382 0.002787 -0.013654 -0.103940
2 C -0.103940 0.030684 0.002461 -0.000568 0.020808 0.309623
3 H -0.040888 0.004917 -0.000976 -0.000079 0.000388 0.004551
4 H -0.057976 -0.004262 0.000319 0.000050 -0.000915 -0.007446
5 H -0.007446 0.011675 0.000196 -0.000124 0.004336 -0.057976
6 H 0.004551 -0.001362 -0.000044 0.000008 -0.000690 -0.040888
7 C 5.484744 0.526016 0.412172 -0.028927 -0.005553 0.023438
8 C 0.526016 6.670524 -0.041535 0.337461 0.656748 -0.108051
9 H 0.412172 -0.041535 0.422575 -0.003487 0.002209 -0.000165
10 H -0.028927 0.337461 -0.003487 0.400725 -0.033573 0.002212
11 H -0.005553 0.656748 0.002209 -0.033573 0.989372 -0.146138
12 C 0.023438 -0.108051 -0.000165 0.002212 -0.146138 5.484744
13 C -0.108051 -0.797753 -0.000621 0.025017 -0.481883 0.526016
14 H -0.000165 -0.000621 0.000000 0.000002 -0.002574 0.412172
15 H 0.002212 0.025017 0.000002 -0.001514 0.021145 -0.028927
16 H -0.146138 -0.481883 -0.002574 0.021145 -0.459110 -0.005553
13 14 15 16
1 C 0.030684 0.002461 -0.000568 0.020808
2 C -0.131917 -0.025382 0.002787 -0.013654
3 H -0.001362 -0.000044 0.000008 -0.000690
4 H 0.011675 0.000196 -0.000124 0.004336
5 H -0.004262 0.000319 0.000050 -0.000915
6 H 0.004917 -0.000976 -0.000079 0.000388
7 C -0.108051 -0.000165 0.002212 -0.146138
8 C -0.797753 -0.000621 0.025017 -0.481883
9 H -0.000621 0.000000 0.000002 -0.002574
10 H 0.025017 0.000002 -0.001514 0.021145
11 H -0.481883 -0.002574 0.021145 -0.459110
12 C 0.526016 0.412172 -0.028927 -0.005553
13 C 6.670524 -0.041535 0.337461 0.656748
14 H -0.041535 0.422575 -0.003487 0.002209
15 H 0.337461 -0.003487 0.400725 -0.033573
16 H 0.656748 0.002209 -0.033573 0.989372
Mulliken atomic charges:
1
1 C -0.456191
2 C -0.456191
3 H 0.217125
4 H 0.235596
5 H 0.235596
6 H 0.217125
7 C -0.263672
8 C -0.695658
9 H 0.234849
10 H 0.278866
11 H 0.449084
12 C -0.263672
13 C -0.695658
14 H 0.234849
15 H 0.278866
16 H 0.449084
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.003469
2 C -0.003469
7 C -0.028823
8 C 0.032292
12 C -0.028823
13 C 0.032292
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 535.4756
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.7893 YY= -37.9890 ZZ= -34.6378
XY= 0.8591 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.3173 YY= 0.4830 ZZ= 3.8342
XY= 0.8591 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1373 XYY= 0.0000
XXY= 0.0000 XXZ= 1.5013 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4668 XYZ= -2.6841
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -92.8637 YYYY= -303.6194 ZZZZ= -294.5710 XXXY= -27.3390
XXXZ= 0.0000 YYYX= -10.7729 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -73.7958 XXZZ= -67.7304 YYZZ= -100.3999
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2703
N-N= 2.432857540086D+02 E-N=-1.024390538335D+03 KE= 2.328571878871D+02
Symmetry A KE= 1.171604594879D+02
Symmetry B KE= 1.156967283992D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.006147813 0.037256106 0.002447247
2 6 0.034151990 -0.004011110 -0.015790967
3 1 -0.012175149 -0.003830885 -0.003008445
4 1 0.005077185 -0.008363632 -0.008177311
5 1 -0.005801854 0.007503346 0.008522609
6 1 0.000576202 -0.009938737 0.008535231
7 6 -0.030661222 -0.015197765 0.023524335
8 6 -0.348378339 0.315431097 0.118488413
9 1 0.004241025 -0.001785739 -0.010105413
10 1 0.013387740 0.000642844 -0.005174610
11 1 -0.161136184 0.289787124 0.287137861
12 6 -0.014789633 -0.038758952 -0.001867441
13 6 0.325335355 -0.342786442 -0.107508653
14 1 0.001020959 0.008032473 0.007598128
15 1 -0.000782045 0.014321934 -0.000831882
16 1 0.196081782 -0.248301661 -0.303789101
-------------------------------------------------------------------
Cartesian Forces: Max 0.348378339 RMS 0.134026412
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.395525376 RMS 0.064232072
Search for a local minimum.
Step number 1 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859
Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225
Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672
Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691
Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044
Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060
Eigenvalues --- 0.52311 0.63743
RFO step: Lambda=-3.77426025D-01 EMin= 5.75367816D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.491
Iteration 1 RMS(Cart)= 0.03110698 RMS(Int)= 0.00099301
Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092
Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092
ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701
R2 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973
R3 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025
R4 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231
R5 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025
R6 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973
R7 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231
R8 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911
R9 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224
R10 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380
R11 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051
R12 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056
R13 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056
R14 1.61409 0.13864 0.00000 0.08382 0.08727 1.70137
R15 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911
R16 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224
R17 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380
R18 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051
A1 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991
A2 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262
A3 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095
A4 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093
A5 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467
A6 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477
A7 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262
A8 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991
A9 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095
A10 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093
A11 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477
A12 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467
A13 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625
A14 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452
A15 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240
A16 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977
A17 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488
A18 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157
A19 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853
A20 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257
A21 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959
A22 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625
A23 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452
A24 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240
A25 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157
A26 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257
A27 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977
A28 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488
A29 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853
A30 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959
D1 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376
D2 1.04720 -0.01385 0.00000 -0.01151 -0.01162 1.03558
D3 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878
D4 3.14159 -0.00226 0.00000 -0.00156 -0.00150 3.14009
D5 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376
D6 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945
D7 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945
D8 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878
D9 -1.04720 -0.03142 0.00000 -0.01446 -0.01401 -1.06120
D10 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715
D11 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107
D12 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543
D13 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280
D14 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022
D15 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474
D16 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715
D17 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107
D18 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022
D19 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474
D20 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543
D21 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280
D22 3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808
D23 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01405
D24 0.84478 -0.02469 0.00000 -0.01350 -0.01419 0.83058
D25 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689
D26 3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416
D27 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439
D28 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21452
D29 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761
D30 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06131
D31 1.90928 0.00355 0.00000 0.00409 0.00388 1.91316
D32 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06131
D33 1.90928 0.00355 0.00000 0.00409 0.00388 1.91316
D34 0.84478 -0.02469 0.00000 -0.01350 -0.01419 0.83058
D35 3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808
D36 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01405
D37 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439
D38 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689
D39 3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416
D40 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21452
D41 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761
Item Value Threshold Converged?
Maximum Force 0.395525 0.000450 NO
RMS Force 0.064232 0.000300 NO
Maximum Displacement 0.090714 0.001800 NO
RMS Displacement 0.031395 0.001200 NO
Predicted change in Energy=-1.579139D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.391895 -0.555365 -0.261382
2 6 0 1.294496 -0.821908 0.968812
3 1 0 -0.627194 -0.803552 -0.030038
4 1 0 0.734725 -1.169174 -1.073761
5 1 0 0.952607 -0.206981 1.780743
6 1 0 1.233339 -1.856129 1.252195
7 6 0 0.454562 0.929428 -0.669479
8 6 0 1.577451 1.656485 -0.427025
9 1 0 -0.384337 1.388243 -1.150005
10 1 0 1.639019 2.685743 -0.716461
11 1 0 2.429610 1.181526 0.071702
12 6 0 2.764085 -0.487692 0.646804
13 6 0 3.060188 0.469799 -0.271786
14 1 0 3.553480 -1.005274 1.150918
15 1 0 4.076896 0.720611 -0.496138
16 1 0 2.246473 0.990397 -0.788831
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548906 0.000000
3 H 1.074085 2.165855 0.000000
4 H 1.074362 2.146169 1.754383 0.000000
5 H 2.146169 1.074362 2.476003 3.020179 0.000000
6 H 2.165855 1.074085 2.492713 2.476003 1.754383
7 C 1.541130 2.540997 2.140630 2.155474 2.746464
8 C 2.515007 2.858471 3.327136 3.018742 2.955872
9 H 2.273719 3.491794 2.473311 2.792578 3.594640
10 H 3.502456 3.906719 4.216880 3.975651 3.882659
11 H 2.698151 2.471243 3.646222 3.116170 2.651474
12 C 2.540997 1.541130 3.472557 2.746464 2.155474
13 C 2.858471 2.515007 3.908535 2.955872 3.018742
14 H 3.491794 2.273719 4.348952 3.594640 2.792578
15 H 3.906719 3.502456 4.966768 3.882659 3.975651
16 H 2.471243 2.698151 3.471596 2.651474 3.116170
6 7 8 9 10
6 H 0.000000
7 C 3.472557 0.000000
8 C 3.908535 1.359513 0.000000
9 H 4.348952 1.070125 2.107905 0.000000
10 H 4.966768 2.118912 1.070951 2.442424 0.000000
11 H 3.471596 2.124551 1.095669 3.074670 1.873206
12 C 2.140630 3.012429 2.675576 4.081692 3.632486
13 C 3.327136 2.675576 1.905475 3.671452 2.669806
14 H 2.473311 4.081692 3.671452 5.150686 4.558056
15 H 4.216880 3.632486 2.669806 4.558056 3.139033
16 H 3.646222 1.796916 1.011023 2.685124 1.802342
11 12 13 14 15
11 H 0.000000
12 C 1.796916 0.000000
13 C 1.011023 1.359513 0.000000
14 H 2.685124 1.070125 2.107905 0.000000
15 H 1.802342 2.118912 1.070951 2.442424 0.000000
16 H 0.900325 2.124551 1.095669 3.074670 1.873206
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.369348 0.680705 1.211541
2 6 0 0.369348 -0.680705 1.211541
3 1 0 -0.105482 1.241885 2.088530
4 1 0 -1.427240 0.493311 1.210777
5 1 0 1.427240 -0.493311 1.210777
6 1 0 0.105482 -1.241885 2.088530
7 6 0 0.013140 1.506157 -0.032410
8 6 0 0.369348 0.878232 -1.184409
9 1 0 -0.007215 2.575333 0.007779
10 1 0 0.625540 1.439473 -2.059800
11 1 0 0.394571 -0.216702 -1.215619
12 6 0 -0.013140 -1.506157 -0.032410
13 6 0 -0.369348 -0.878232 -1.184409
14 1 0 0.007215 -2.575333 0.007779
15 1 0 -0.625540 -1.439473 -2.059800
16 1 0 -0.394571 0.216702 -1.215619
---------------------------------------------------------------------
Rotational constants (GHZ): 4.8625704 4.3158660 2.5580692
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 240.0058696757 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A)
(B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.171697961 A.U. after 15 cycles
Convg = 0.4530D-08 -V/T = 1.9940
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001488561 0.028107898 0.004787374
2 6 0.023942620 -0.001451692 -0.015486517
3 1 -0.007582693 -0.004738130 -0.001351613
4 1 0.002432506 -0.004394778 -0.008163596
5 1 -0.001594116 0.005390067 0.007764112
6 1 -0.001948276 -0.006576505 0.005893028
7 6 0.002721107 0.003211177 0.022387413
8 6 -0.300310839 0.242467562 0.086025931
9 1 0.001848103 -0.005413614 -0.012873392
10 1 0.002183975 0.003796861 -0.007260221
11 1 -0.124232685 0.200332658 0.180162722
12 6 -0.005857369 -0.006934373 -0.020893014
13 6 0.259756797 -0.290611057 -0.066702321
14 1 -0.000668133 0.006814409 0.012311147
15 1 0.005516675 0.005344921 0.003590936
16 1 0.145280889 -0.175345404 -0.190191988
-------------------------------------------------------------------
Cartesian Forces: Max 0.300310839 RMS 0.101279566
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.294446412 RMS 0.048499908
Search for a local minimum.
Step number 2 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00
SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01
Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.04185741 RMS(Int)= 0.02649750
Iteration 2 RMS(Cart)= 0.02340428 RMS(Int)= 0.00272065
Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526
Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526
ClnCor: largest displacement from symmetrization is 8.80D-10 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179
R2 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517
R3 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674
R4 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649
R5 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674
R6 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517
R7 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649
R8 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478
R9 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271
R10 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740
R11 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437
R12 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153
R13 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153
R14 1.70137 0.10008 0.17455 0.00000 0.19030 1.89167
R15 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478
R16 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271
R17 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740
R18 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437
A1 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715
A2 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692
A3 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393
A4 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188
A5 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232
A6 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189
A7 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692
A8 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715
A9 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393
A10 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188
A11 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189
A12 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232
A13 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903
A14 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518
A15 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879
A16 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082
A17 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480
A18 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869
A19 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757
A20 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846
A21 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322
A22 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903
A23 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518
A24 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879
A25 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869
A26 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846
A27 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082
A28 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480
A29 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757
A30 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322
D1 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701
D2 1.03558 -0.01220 -0.02324 0.00000 -0.02390 1.01168
D3 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411
D4 3.14009 -0.00324 -0.00300 0.00000 -0.00262 3.13748
D5 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701
D6 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542
D7 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542
D8 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411
D9 -1.06120 -0.02504 -0.02801 0.00000 -0.02544 -1.08664
D10 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662
D11 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565
D12 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140
D13 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086
D14 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823
D15 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269
D16 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662
D17 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565
D18 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823
D19 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269
D20 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140
D21 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086
D22 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089
D23 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03883
D24 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882
D25 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02011
D26 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12336
D27 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32218
D28 1.21452 -0.01728 -0.01007 0.00000 -0.01191 1.20261
D29 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93717
D30 -2.06131 0.01783 0.03243 0.00000 0.03425 -2.02706
D31 1.91316 0.00308 0.00775 0.00000 0.00680 1.91995
D32 -2.06131 0.01783 0.03243 0.00000 0.03425 -2.02706
D33 1.91316 0.00308 0.00775 0.00000 0.00680 1.91995
D34 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882
D35 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089
D36 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03883
D37 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32218
D38 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02011
D39 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12336
D40 1.21452 -0.01728 -0.01007 0.00000 -0.01191 1.20261
D41 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93717
Item Value Threshold Converged?
Maximum Force 0.294446 0.000450 NO
RMS Force 0.048500 0.000300 NO
Maximum Displacement 0.181991 0.001800 NO
RMS Displacement 0.062997 0.001200 NO
Predicted change in Energy=-1.856070D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.380795 -0.528986 -0.258615
2 6 0 1.319932 -0.831268 0.959214
3 1 0 -0.646315 -0.780079 -0.027803
4 1 0 0.730434 -1.148417 -1.075397
5 1 0 0.972928 -0.208709 1.774741
6 1 0 1.258286 -1.872685 1.247184
7 6 0 0.391009 0.956535 -0.676974
8 6 0 1.492215 1.732186 -0.439065
9 1 0 -0.458239 1.379615 -1.172435
10 1 0 1.554926 2.758273 -0.746026
11 1 0 2.380557 1.260580 0.108868
12 6 0 2.806547 -0.539837 0.664349
13 6 0 3.153290 0.403437 -0.263493
14 1 0 3.571657 -1.062802 1.199901
15 1 0 4.173201 0.662578 -0.472392
16 1 0 2.316074 0.935736 -0.835788
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.567309 0.000000
3 H 1.082255 2.200670 0.000000
4 H 1.083087 2.141900 1.768775 0.000000
5 H 2.141900 1.083087 2.489493 3.010838 0.000000
6 H 2.200670 1.082255 2.539071 2.489493 1.768775
7 C 1.543341 2.595428 2.124451 2.169049 2.776208
8 C 2.526007 2.925092 3.324744 3.046818 2.989594
9 H 2.276357 3.548778 2.451496 2.795230 3.640997
10 H 3.524517 3.980938 4.228621 4.006307 3.936492
11 H 2.708622 2.494763 3.653070 3.150977 2.629708
12 C 2.595428 1.543341 3.529737 2.776208 2.169049
13 C 2.925092 2.526007 3.986634 2.989594 3.046818
14 H 3.548778 2.276357 4.402098 3.640997 2.795230
15 H 3.980938 3.524517 5.050411 3.936492 4.006307
16 H 2.494763 2.708622 3.517472 2.629708 3.150977
6 7 8 9 10
6 H 0.000000
7 C 3.529737 0.000000
8 C 3.986634 1.367804 0.000000
9 H 4.402098 1.070374 2.113388 0.000000
10 H 5.050411 2.146096 1.072852 2.476965 0.000000
11 H 3.517472 2.160623 1.145336 3.116836 1.911961
12 C 2.124451 3.142149 2.847293 4.209144 3.799111
13 C 3.324744 2.847293 2.134378 3.849966 2.886669
14 H 2.451496 4.209144 3.849966 5.275740 4.738612
15 H 4.228621 3.799111 2.886669 4.738612 3.364845
16 H 3.653070 1.931716 1.212627 2.829695 1.977130
11 12 13 14 15
11 H 0.000000
12 C 1.931716 0.000000
13 C 1.212627 1.367804 0.000000
14 H 2.829695 1.070374 2.113388 0.000000
15 H 1.977130 2.146096 1.072852 2.476965 0.000000
16 H 1.001028 2.160623 1.145336 3.116836 1.911961
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.376941 0.687045 1.200098
2 6 0 0.376941 -0.687045 1.200098
3 1 0 -0.134173 1.262426 2.083997
4 1 0 -1.434932 0.455254 1.197959
5 1 0 1.434932 -0.455254 1.197959
6 1 0 0.134173 -1.262426 2.083997
7 6 0 -0.024733 1.570880 -0.015091
8 6 0 0.376941 0.998403 -1.190598
9 1 0 -0.112252 2.635481 0.053216
10 1 0 0.595796 1.573395 -2.069517
11 1 0 0.480089 -0.141524 -1.232105
12 6 0 0.024733 -1.570880 -0.015091
13 6 0 -0.376941 -0.998403 -1.190598
14 1 0 0.112252 -2.635481 0.053216
15 1 0 -0.595796 -1.573395 -2.069517
16 1 0 -0.480089 0.141524 -1.232105
---------------------------------------------------------------------
Rotational constants (GHZ): 4.8526283 3.9066610 2.4170211
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 234.1785058347 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A)
(B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.377154807 A.U. after 14 cycles
Convg = 0.2874D-08 -V/T = 1.9982
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003144073 0.014519921 0.002337380
2 6 0.011472759 0.002832365 -0.009302159
3 1 0.000428977 -0.006879343 0.001348439
4 1 -0.002917539 0.000808467 -0.006032786
5 1 0.003613039 0.000017192 0.005701387
6 1 -0.006786478 -0.000667928 0.001680849
7 6 0.036256211 0.016975927 0.021838250
8 6 -0.168373445 0.106593671 0.058419478
9 1 -0.000583025 -0.006690902 -0.009909932
10 1 -0.004844750 0.003343436 -0.004814975
11 1 -0.102335329 0.129374596 0.077662138
12 6 -0.001356981 0.024454490 -0.038467397
13 6 0.115521895 -0.169336081 -0.033236224
14 1 -0.002302857 0.003264945 0.011285026
15 1 0.005920993 -0.002065779 0.004302155
16 1 0.113142457 -0.116544978 -0.082811630
-------------------------------------------------------------------
Cartesian Forces: Max 0.169336081 RMS 0.057361498
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.165769551 RMS 0.027391639
Search for a local minimum.
Step number 3 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
ITU= 0 1 0
Use linear search instead of GDIIS.
Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841
Quartic linear search produced a step of 1.68283.
Iteration 1 RMS(Cart)= 0.05669976 RMS(Int)= 0.06509162
Iteration 2 RMS(Cart)= 0.02998953 RMS(Int)= 0.02971955
Iteration 3 RMS(Cart)= 0.02737476 RMS(Int)= 0.00517523
Iteration 4 RMS(Cart)= 0.00079366 RMS(Int)= 0.00507693
Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507692
Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507692
ClnCor: largest displacement from symmetrization is 5.00D-13 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.96179 -0.00271 0.05853 0.00000 0.06240 3.02419
R2 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115
R3 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448
R4 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371
R5 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448
R6 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115
R7 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371
R8 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893
R9 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351
R10 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344
R11 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863
R12 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477
R13 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477
R14 1.89167 0.05497 0.32024 0.00000 0.34788 2.23955
R15 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893
R16 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351
R17 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344
R18 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863
A1 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210
A2 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787
A3 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318
A4 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437
A5 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630
A6 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077
A7 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787
A8 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210
A9 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318
A10 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437
A11 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077
A12 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630
A13 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068
A14 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778
A15 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382
A16 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481
A17 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729
A18 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870
A19 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101
A20 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306
A21 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285
A22 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068
A23 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778
A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382
A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870
A26 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306
A27 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481
A28 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729
A29 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101
A30 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285
D1 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962
D2 1.01168 -0.00885 -0.04022 0.00000 -0.04197 0.96971
D3 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523
D4 3.13748 -0.00343 -0.00441 0.00000 -0.00325 3.13423
D5 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962
D6 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589
D7 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589
D8 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523
D9 -1.08664 -0.01213 -0.04281 0.00000 -0.03580 -1.12244
D10 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236
D11 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546
D12 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771
D13 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011
D14 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616
D15 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920
D16 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236
D17 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546
D18 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616
D19 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920
D20 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771
D21 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011
D22 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05497
D23 -0.03883 0.00055 -0.04169 0.00000 -0.03416 -0.07298
D24 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969
D25 -0.02011 -0.00541 -0.02224 0.00000 -0.02065 -0.04076
D26 3.12336 0.00254 -0.01817 0.00000 -0.00889 3.11447
D27 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605
D28 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907
D29 -1.93717 -0.00448 -0.01609 0.00000 -0.01280 -1.94997
D30 -2.02706 0.00834 0.05764 0.00000 0.06156 -1.96550
D31 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032
D32 -2.02706 0.00834 0.05764 0.00000 0.06156 -1.96550
D33 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032
D34 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969
D35 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05497
D36 -0.03883 0.00055 -0.04169 0.00000 -0.03416 -0.07298
D37 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605
D38 -0.02011 -0.00541 -0.02224 0.00000 -0.02065 -0.04076
D39 3.12336 0.00254 -0.01817 0.00000 -0.00889 3.11447
D40 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907
D41 -1.93717 -0.00448 -0.01609 0.00000 -0.01280 -1.94997
Item Value Threshold Converged?
Maximum Force 0.165770 0.000450 NO
RMS Force 0.027392 0.000300 NO
Maximum Displacement 0.308209 0.001800 NO
RMS Displacement 0.107181 0.001200 NO
Predicted change in Energy=-6.331187D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.363820 -0.479105 -0.252794
2 6 0 1.366847 -0.845605 0.939127
3 1 0 -0.675650 -0.735296 -0.018073
4 1 0 0.721905 -1.106978 -1.079018
5 1 0 1.013616 -0.211971 1.763039
6 1 0 1.302180 -1.900183 1.230517
7 6 0 0.280427 1.002445 -0.690704
8 6 0 1.342881 1.856065 -0.470373
9 1 0 -0.586104 1.363861 -1.205586
10 1 0 1.408921 2.876900 -0.804176
11 1 0 2.292340 1.388778 0.150611
12 6 0 2.879548 -0.630361 0.695986
13 6 0 3.312218 0.290947 -0.236757
14 1 0 3.600315 -1.164819 1.280323
15 1 0 4.336299 0.564242 -0.422386
16 1 0 2.437733 0.847238 -0.893466
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.600331 0.000000
3 H 1.096004 2.258361 0.000000
4 H 1.097768 2.134754 1.793575 0.000000
5 H 2.134754 1.097768 2.509949 2.993897 0.000000
6 H 2.258361 1.096004 2.612996 2.509949 1.793575
7 C 1.547162 2.692944 2.094340 2.189829 2.834295
8 C 2.541441 3.047341 3.315750 3.087990 3.061588
9 H 2.281817 3.646306 2.413434 2.798561 3.722241
10 H 3.557952 4.110708 4.243979 4.052013 4.035838
11 H 2.714941 2.543769 3.653643 3.194847 2.607193
12 C 2.692944 1.547162 3.627715 2.834295 2.189829
13 C 3.047341 2.541441 4.123601 3.061588 3.087990
14 H 3.646306 2.281817 4.489342 3.722241 2.798561
15 H 4.110708 3.557952 5.193447 4.035838 4.052013
16 H 2.543769 2.714941 3.600539 2.607193 3.194847
6 7 8 9 10
6 H 0.000000
7 C 3.627715 0.000000
8 C 4.123601 1.380588 0.000000
9 H 4.489342 1.070794 2.122212 0.000000
10 H 5.193447 2.190881 1.076052 2.535851 0.000000
11 H 3.600539 2.214691 1.226968 3.182032 1.976500
12 C 2.094340 3.368144 3.147071 4.427599 4.088289
13 C 3.315750 3.147071 2.526354 4.157726 3.260622
14 H 2.413434 4.427599 4.157726 5.486352 5.048052
15 H 4.243979 4.088289 3.260622 5.048052 3.750158
16 H 3.653643 2.172365 1.547721 3.083489 2.277269
11 12 13 14 15
11 H 0.000000
12 C 2.172365 0.000000
13 C 1.547721 1.380588 0.000000
14 H 3.083489 1.070794 2.122212 0.000000
15 H 2.277269 2.190881 1.076052 2.535851 0.000000
16 H 1.185117 2.214691 1.226968 3.182032 1.976500
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.240192 0.763265 1.176136
2 6 0 0.240192 -0.763265 1.176136
3 1 0 0.084768 1.303745 2.072522
4 1 0 -1.334633 0.677946 1.172196
5 1 0 1.334633 -0.677946 1.172196
6 1 0 -0.084768 -1.303745 2.072522
7 6 0 0.240192 1.666855 0.015764
8 6 0 0.596118 1.113669 -1.198043
9 1 0 0.258973 2.730924 0.134100
10 1 0 0.868617 1.661754 -2.083049
11 1 0 0.581934 -0.111706 -1.258909
12 6 0 -0.240192 -1.666855 0.015764
13 6 0 -0.596118 -1.113669 -1.198043
14 1 0 -0.258973 -2.730924 0.134100
15 1 0 -0.868617 -1.661754 -2.083049
16 1 0 -0.581934 0.111706 -1.258909
---------------------------------------------------------------------
Rotational constants (GHZ): 4.8732389 3.3107632 2.1872606
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 225.9026099895 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B)
(A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.522132350 A.U. after 14 cycles
Convg = 0.2632D-08 -V/T = 2.0032
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.006316337 -0.004020090 -0.006071351
2 6 -0.002950438 0.008015897 0.004467533
3 1 0.012390023 -0.011226755 0.004691340
4 1 -0.011039729 0.008326287 -0.002300897
5 1 0.010995068 -0.008379305 0.002322177
6 1 -0.014797235 0.008369047 -0.003544327
7 6 0.070255666 0.031945066 0.021318082
8 6 -0.048079849 -0.011751359 0.051403364
9 1 -0.002137166 -0.007523800 -0.005649434
10 1 -0.008132335 -0.000755115 -0.000620885
11 1 -0.097731863 0.086735855 0.001738802
12 6 0.004105510 0.056332371 -0.056750466
13 6 -0.017558986 -0.066171401 -0.020127092
14 1 -0.004217898 -0.000020577 0.008677561
15 1 0.001507338 -0.007109711 0.003777632
16 1 0.101075555 -0.082766409 -0.003332040
-------------------------------------------------------------------
Cartesian Forces: Max 0.101075555 RMS 0.034959313
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.066718720 RMS 0.018452266
Search for a local minimum.
Step number 4 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 1 0
Use linear search instead of GDIIS.
Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500
Quartic linear search produced a step of 1.00041.
Iteration 1 RMS(Cart)= 0.05704072 RMS(Int)= 0.06446750
Iteration 2 RMS(Cart)= 0.03099435 RMS(Int)= 0.02750075
Iteration 3 RMS(Cart)= 0.02678215 RMS(Int)= 0.00424243
Iteration 4 RMS(Cart)= 0.00057194 RMS(Int)= 0.00418657
Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418657
Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418657
ClnCor: largest displacement from symmetrization is 2.82D-14 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138
R2 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714
R3 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224
R4 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159
R5 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224
R6 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714
R7 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159
R8 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043
R9 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430
R10 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949
R11 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099
R12 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251
R13 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251
R14 2.23955 0.02748 0.34802 0.00000 0.36572 2.60526
R15 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043
R16 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430
R17 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949
R18 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099
A1 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230
A2 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011
A3 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004
A4 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755
A5 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817
A6 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644
A7 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011
A8 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230
A9 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004
A10 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755
A11 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644
A12 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817
A13 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840
A14 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237
A15 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009
A16 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148
A17 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502
A18 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656
A19 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627
A20 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847
A21 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115
A22 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840
A23 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237
A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009
A25 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656
A26 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847
A27 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148
A28 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502
A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627
A30 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115
D1 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251
D2 0.96971 -0.00657 -0.04199 0.00000 -0.04377 0.92594
D3 3.06523 -0.00497 -0.03890 0.00000 -0.03583 3.02939
D4 3.13423 -0.00364 -0.00325 0.00000 -0.00199 3.13223
D5 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251
D6 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095
D7 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095
D8 3.06523 -0.00497 -0.03890 0.00000 -0.03583 3.02939
D9 -1.12244 -0.00338 -0.03581 0.00000 -0.02790 -1.15034
D10 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667
D11 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869
D12 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740
D13 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795
D14 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124
D15 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659
D16 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667
D17 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869
D18 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124
D19 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659
D20 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740
D21 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795
D22 3.05497 -0.00261 -0.04594 0.00000 -0.04604 3.00893
D23 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10075
D24 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826
D25 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983
D26 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367
D27 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050
D28 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310
D29 -1.94997 -0.00557 -0.01281 0.00000 -0.01063 -1.96060
D30 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90118
D31 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101
D32 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90118
D33 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101
D34 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826
D35 3.05497 -0.00261 -0.04594 0.00000 -0.04604 3.00893
D36 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10075
D37 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050
D38 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983
D39 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367
D40 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310
D41 -1.94997 -0.00557 -0.01281 0.00000 -0.01063 -1.96060
Item Value Threshold Converged?
Maximum Force 0.066719 0.000450 NO
RMS Force 0.018452 0.000300 NO
Maximum Displacement 0.308352 0.001800 NO
RMS Displacement 0.108751 0.001200 NO
Predicted change in Energy=-2.033988D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.350226 -0.422109 -0.245862
2 6 0 1.418954 -0.856882 0.913845
3 1 0 -0.700269 -0.684086 -0.002153
4 1 0 0.713752 -1.057520 -1.083514
5 1 0 1.061750 -0.213965 1.748484
6 1 0 1.348488 -1.925646 1.204263
7 6 0 0.166260 1.048406 -0.704522
8 6 0 1.186703 1.975368 -0.512187
9 1 0 -0.717287 1.346204 -1.231930
10 1 0 1.257484 2.991428 -0.869121
11 1 0 2.199024 1.509329 0.171778
12 6 0 2.953492 -0.724072 0.728970
13 6 0 3.472474 0.176485 -0.196886
14 1 0 3.625601 -1.272878 1.357126
15 1 0 4.499471 0.463646 -0.363033
16 1 0 2.561174 0.762450 -0.928987
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.635888 0.000000
3 H 1.109759 2.315171 0.000000
4 H 1.112456 2.127677 1.818859 0.000000
5 H 2.127677 1.112456 2.527935 2.975383 0.000000
6 H 2.315171 1.109759 2.682223 2.527935 1.818859
7 C 1.551330 2.796153 2.060515 2.208689 2.900469
8 C 2.553139 3.179489 3.300530 3.122261 3.149513
9 H 2.288852 3.744524 2.373755 2.801390 3.805518
10 H 3.586614 4.244353 4.253685 4.090916 4.143032
11 H 2.706092 2.599640 3.639674 3.220328 2.597911
12 C 2.796153 1.551330 3.726407 2.900469 2.208689
13 C 3.179489 2.553139 4.265008 3.149513 3.122261
14 H 3.744524 2.288852 4.572468 3.805518 2.801390
15 H 4.244353 3.586614 5.337118 4.143032 4.090916
16 H 2.599640 2.706092 3.686258 2.597911 3.220328
6 7 8 9 10
6 H 0.000000
7 C 3.726407 0.000000
8 C 4.265008 1.391961 0.000000
9 H 4.572468 1.071214 2.130506 0.000000
10 H 5.337118 2.234547 1.079254 2.595788 0.000000
11 H 3.686258 2.261080 1.307591 3.240660 2.041221
12 C 2.060515 3.600727 3.456731 4.648203 4.385804
13 C 3.300530 3.456731 2.925772 4.471427 3.644446
14 H 2.373755 4.648203 4.471427 5.694161 5.361759
15 H 4.253685 4.385804 3.644446 5.361759 4.142015
16 H 3.639674 2.422347 1.879910 3.343778 2.582931
11 12 13 14 15
11 H 0.000000
12 C 2.422347 0.000000
13 C 1.879910 1.391961 0.000000
14 H 3.343778 1.071214 2.130506 0.000000
15 H 2.582931 2.234547 1.079254 2.595788 0.000000
16 H 1.378646 2.261080 1.307591 3.240660 2.041221
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.226034 0.786092 1.145288
2 6 0 0.226034 -0.786092 1.145288
3 1 0 0.087861 1.338230 2.055332
4 1 0 -1.331673 0.663230 1.140156
5 1 0 1.331673 -0.663230 1.140156
6 1 0 -0.087861 -1.338230 2.055332
7 6 0 0.226034 1.786118 0.048836
8 6 0 0.626335 1.322021 -1.200936
9 1 0 0.169978 2.842002 0.220491
10 1 0 0.858169 1.884839 -2.092159
11 1 0 0.689074 0.018513 -1.282949
12 6 0 -0.226034 -1.786118 0.048836
13 6 0 -0.626335 -1.322021 -1.200936
14 1 0 -0.169978 -2.842002 0.220491
15 1 0 -0.858169 -1.884839 -2.092159
16 1 0 -0.689074 -0.018513 -1.282949
---------------------------------------------------------------------
Rotational constants (GHZ): 4.9449410 2.8196119 1.9734735
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 218.9710379751 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B)
Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B)
(A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.545384306 A.U. after 13 cycles
Convg = 0.3891D-08 -V/T = 2.0062
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.005818010 -0.020947959 -0.017510716
2 6 -0.013940249 0.011305690 0.021380885
3 1 0.023132488 -0.016131425 0.007164409
4 1 -0.018485450 0.014918752 0.001147794
5 1 0.017482813 -0.016109027 -0.000670047
6 1 -0.022701295 0.016643314 -0.007369869
7 6 0.092584479 0.047625492 0.020355862
8 6 -0.000550819 -0.064199601 0.050809213
9 1 -0.002947067 -0.008670890 -0.002702569
10 1 -0.009814295 -0.004855876 0.002211269
11 1 -0.090894537 0.064404105 -0.033651357
12 6 0.013185394 0.077938596 -0.070754187
13 6 -0.076051252 -0.026738101 -0.014309064
14 1 -0.006120694 -0.002093850 0.007023270
15 1 -0.002803560 -0.010123337 0.003801017
16 1 0.092106034 -0.062965883 0.033074090
-------------------------------------------------------------------
Cartesian Forces: Max 0.092584479 RMS 0.037587420
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.096591830 RMS 0.021470057
Search for a local minimum.
Step number 5 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 5
ITU= 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069
Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674
Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530
Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894
Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290
Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271
Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722
Eigenvalues --- 0.52452 0.53542
RFO step: Lambda=-8.37924129D-02 EMin= 4.60850057D-03
Quartic linear search produced a step of -0.20608.
Iteration 1 RMS(Cart)= 0.06050377 RMS(Int)= 0.00216081
Iteration 2 RMS(Cart)= 0.00201241 RMS(Int)= 0.00105095
Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095
ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 12.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897
R2 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471
R3 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231
R4 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037
R5 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231
R6 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471
R7 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037
R8 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110
R9 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758
R10 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948
R11 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671
R12 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352
R13 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352
R14 2.60526 0.01809 -0.07537 0.09229 0.01850 2.62377
R15 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110
R16 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758
R17 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948
R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671
A1 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018
A2 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172
A3 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205
A4 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181
A5 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658
A6 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668
A7 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172
A8 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018
A9 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205
A10 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181
A11 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668
A12 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658
A13 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266
A14 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022
A15 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884
A16 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981
A17 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588
A18 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952
A19 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677
A20 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972
A21 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286
A22 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266
A23 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022
A24 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884
A25 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952
A26 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972
A27 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981
A28 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588
A29 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677
A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286
D1 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631
D2 0.92594 -0.00653 0.00902 -0.04125 -0.03518 0.89076
D3 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798
D4 3.13223 -0.00341 0.00041 -0.01250 -0.01242 3.11981
D5 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631
D6 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091
D7 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091
D8 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798
D9 -1.15034 -0.00150 0.00575 -0.03449 -0.02764 -1.17798
D10 0.39667 0.00143 0.00736 0.00682 0.01392 0.41058
D11 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944
D12 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488
D13 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514
D14 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556
D15 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761
D16 0.39667 0.00143 0.00736 0.00682 0.01392 0.41058
D17 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944
D18 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556
D19 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761
D20 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488
D21 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514
D22 3.00893 -0.00067 0.00949 0.00412 0.01425 3.02318
D23 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645
D24 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410
D25 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843
D26 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12512
D27 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751
D28 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542
D29 -1.96060 -0.00698 0.00219 -0.04046 -0.03786 -1.99846
D30 -1.90118 -0.00205 -0.01326 0.01647 0.00413 -1.89704
D31 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711
D32 -1.90118 -0.00205 -0.01326 0.01647 0.00413 -1.89704
D33 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711
D34 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410
D35 3.00893 -0.00067 0.00949 0.00412 0.01425 3.02318
D36 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645
D37 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751
D38 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843
D39 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12512
D40 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542
D41 -1.96060 -0.00698 0.00219 -0.04046 -0.03786 -1.99846
Item Value Threshold Converged?
Maximum Force 0.096592 0.000450 NO
RMS Force 0.021470 0.000300 NO
Maximum Displacement 0.182227 0.001800 NO
RMS Displacement 0.061208 0.001200 NO
Predicted change in Energy=-5.323090D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.391106 -0.439083 -0.257964
2 6 0 1.398174 -0.816046 0.916369
3 1 0 -0.620069 -0.748782 0.016593
4 1 0 0.716967 -1.041536 -1.114377
5 1 0 1.086526 -0.196720 1.766010
6 1 0 1.264088 -1.865936 1.187518
7 6 0 0.262690 1.032232 -0.675547
8 6 0 1.213694 1.936429 -0.466310
9 1 0 -0.626332 1.309746 -1.208314
10 1 0 1.243313 2.952157 -0.813874
11 1 0 2.151013 1.517874 0.154196
12 6 0 2.905176 -0.650779 0.677069
13 6 0 3.414307 0.178414 -0.227908
14 1 0 3.562276 -1.203619 1.320345
15 1 0 4.447554 0.424461 -0.386790
16 1 0 2.586814 0.727347 -0.900745
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.592277 0.000000
3 H 1.092598 2.210752 0.000000
4 H 1.096621 2.153791 1.775517 0.000000
5 H 2.153791 1.096621 2.505533 3.024386 0.000000
6 H 2.210752 1.092598 2.483777 2.505533 1.775517
7 C 1.534807 2.690660 2.104835 2.167821 2.854861
8 C 2.522521 3.085766 3.287284 3.087879 3.090267
9 H 2.235341 3.623796 2.395407 2.709576 3.748323
10 H 3.540593 4.149346 4.225969 4.039421 4.073795
11 H 2.663988 2.568046 3.582675 3.196302 2.582811
12 C 2.690660 1.534807 3.587922 2.854861 2.167821
13 C 3.085766 2.522521 4.146765 3.090267 3.087879
14 H 3.623796 2.235341 4.404391 3.748323 2.709576
15 H 4.149346 3.540593 5.217281 4.073795 4.039421
16 H 2.568046 2.663988 3.647542 2.582811 3.196302
6 7 8 9 10
6 H 0.000000
7 C 3.587922 0.000000
8 C 4.146765 1.328819 0.000000
9 H 4.404391 1.072947 2.080624 0.000000
10 H 5.217281 2.160293 1.073956 2.519656 0.000000
11 H 3.647542 2.118982 1.199492 3.100547 1.954033
12 C 2.104835 3.412452 3.295766 4.457564 4.238614
13 C 3.287284 3.295766 2.826685 4.309045 3.570745
14 H 2.395407 4.457564 4.309045 5.500505 5.215644
15 H 4.225969 4.238614 3.570745 5.215644 4.103511
16 H 3.582675 2.354829 1.880444 3.279953 2.600446
11 12 13 14 15
11 H 0.000000
12 C 2.354829 0.000000
13 C 1.880444 1.328819 0.000000
14 H 3.279953 1.072947 2.080624 0.000000
15 H 2.600446 2.160293 1.073956 2.519656 0.000000
16 H 1.388437 2.118982 1.199492 3.100547 1.954033
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.243291 0.758054 1.135507
2 6 0 0.243291 -0.758054 1.135507
3 1 0 0.068169 1.240016 2.065278
4 1 0 -1.338502 0.703663 1.123968
5 1 0 1.338502 -0.703663 1.123968
6 1 0 -0.068169 -1.240016 2.065278
7 6 0 0.243291 1.688791 0.016311
8 6 0 0.655506 1.252138 -1.169088
9 1 0 0.189482 2.743717 0.204595
10 1 0 0.913684 1.837086 -2.031968
11 1 0 0.691914 0.056518 -1.258250
12 6 0 -0.243291 -1.688791 0.016311
13 6 0 -0.655506 -1.252138 -1.169088
14 1 0 -0.189482 -2.743717 0.204595
15 1 0 -0.913684 -1.837086 -2.031968
16 1 0 -0.691914 -0.056518 -1.258250
---------------------------------------------------------------------
Rotational constants (GHZ): 5.0486823 3.0547062 2.1204845
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 224.9343116268 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B)
Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A)
(B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
(A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.613491171 A.U. after 11 cycles
Convg = 0.5220D-08 -V/T = 2.0030
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.007323892 -0.006923596 -0.000726303
2 6 -0.007740633 0.006428864 0.000924877
3 1 0.008342882 -0.006416174 0.001826510
4 1 -0.007674156 0.006312814 0.000489752
5 1 0.007360618 -0.006685028 -0.000340354
6 1 -0.008452393 0.006286168 -0.001774329
7 6 0.020282676 0.010005251 0.003319631
8 6 0.026714615 -0.022831784 0.049003428
9 1 -0.001974686 -0.004736295 -0.003530820
10 1 -0.007486836 -0.001467230 0.001638047
11 1 -0.071956237 0.060821830 -0.020869563
12 6 0.002914948 0.017533674 -0.014373075
13 6 -0.044724079 0.001451953 -0.040422092
14 1 -0.002512532 -0.000590681 0.005668936
15 1 -0.000106349 -0.007546975 0.001980033
16 1 0.079688271 -0.051642792 0.017185324
-------------------------------------------------------------------
Cartesian Forces: Max 0.079688271 RMS 0.024053953
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.070307171 RMS 0.012271494
Search for a local minimum.
Step number 6 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00
SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00
Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01
ITU= 1 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091
Eigenvalues --- 0.02934 0.03177 0.03381 0.03707 0.03765
Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069
Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369
Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761
Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017
Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339
Eigenvalues --- 0.51786 0.61847
RFO step: Lambda=-3.20373873D-02 EMin= 5.00930579D-03
Quartic linear search produced a step of 0.74833.
Iteration 1 RMS(Cart)= 0.04820314 RMS(Int)= 0.01400299
Iteration 2 RMS(Cart)= 0.01162368 RMS(Int)= 0.00300428
Iteration 3 RMS(Cart)= 0.00012339 RMS(Int)= 0.00299757
Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299757
ClnCor: largest displacement from symmetrization is 4.56D-12 for atom 12.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362
R2 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04352
R3 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876
R4 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563
R5 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876
R6 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04352
R7 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563
R8 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664
R9 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709
R10 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018
R11 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202
R12 3.55352 0.02446 0.00076 0.21890 0.21154 3.76507
R13 3.55352 0.02446 0.00076 0.21890 0.21154 3.76507
R14 2.62377 0.02121 0.01385 0.16492 0.19570 2.81947
R15 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664
R16 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709
R17 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018
R18 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202
A1 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830
A2 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457
A3 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188
A4 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968
A5 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988
A6 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262
A7 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457
A8 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830
A9 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188
A10 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968
A11 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262
A12 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988
A13 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202
A14 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834
A15 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190
A16 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195
A17 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987
A18 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622
A19 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066
A20 2.10972 0.00483 0.02338 0.01674 0.04300 2.15271
A21 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200
A22 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202
A23 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834
A24 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190
A25 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622
A26 2.10972 0.00483 0.02338 0.01674 0.04300 2.15271
A27 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195
A28 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987
A29 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066
A30 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200
D1 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373
D2 0.89076 -0.00365 -0.02633 -0.01215 -0.04157 0.84918
D3 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674
D4 3.11981 -0.00178 -0.00929 -0.00400 -0.01327 3.10654
D5 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373
D6 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382
D7 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382
D8 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674
D9 -1.17798 -0.00120 -0.02069 -0.00241 -0.02092 -1.19890
D10 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241
D11 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512
D12 2.55488 -0.00427 -0.03931 0.00468 -0.03574 2.51913
D13 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840
D14 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104
D15 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461
D16 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241
D17 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512
D18 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104
D19 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461
D20 2.55488 -0.00427 -0.03931 0.00468 -0.03574 2.51913
D21 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840
D22 3.02318 0.00098 0.01066 0.01915 0.03068 3.05386
D23 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04670
D24 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766
D25 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874
D26 3.12512 0.00092 0.00857 0.00655 0.01876 -3.13930
D27 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494
D28 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363
D29 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022
D30 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353
D31 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040
D32 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353
D33 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040
D34 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766
D35 3.02318 0.00098 0.01066 0.01915 0.03068 3.05386
D36 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04670
D37 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494
D38 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874
D39 3.12512 0.00092 0.00857 0.00655 0.01876 -3.13930
D40 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363
D41 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022
Item Value Threshold Converged?
Maximum Force 0.070307 0.000450 NO
RMS Force 0.012271 0.000300 NO
Maximum Displacement 0.202337 0.001800 NO
RMS Displacement 0.054680 0.001200 NO
Predicted change in Energy=-4.267722D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.422888 -0.441257 -0.258641
2 6 0 1.388789 -0.787283 0.906374
3 1 0 -0.564355 -0.781185 0.022761
4 1 0 0.724104 -1.018273 -1.125659
5 1 0 1.109832 -0.183843 1.762786
6 1 0 1.219229 -1.820648 1.176177
7 6 0 0.312966 1.024504 -0.652443
8 6 0 1.218281 1.928682 -0.422522
9 1 0 -0.586113 1.264736 -1.196491
10 1 0 1.194529 2.944166 -0.755778
11 1 0 2.056247 1.594652 0.112555
12 6 0 2.877730 -0.615950 0.643087
13 6 0 3.390394 0.163219 -0.262488
14 1 0 3.507758 -1.175584 1.315335
15 1 0 4.431132 0.355043 -0.413816
16 1 0 2.693886 0.665178 -0.864968
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552404 0.000000
3 H 1.081382 2.143730 0.000000
4 H 1.084159 2.150424 1.742185 0.000000
5 H 2.150424 1.084159 2.487450 3.031201 0.000000
6 H 2.143730 1.081382 2.364746 2.487450 1.742185
7 C 1.521716 2.621045 2.118043 2.136798 2.815747
8 C 2.505218 3.028449 3.274056 3.069716 3.041396
9 H 2.192728 3.540206 2.381772 2.633214 3.705662
10 H 3.507658 4.089523 4.192616 4.007372 4.016812
11 H 2.636394 2.597935 3.538392 3.183576 2.604229
12 C 2.621045 1.521716 3.501436 2.815747 2.136798
13 C 3.028449 2.505218 4.075943 3.041396 3.069716
14 H 3.540206 2.192728 4.290502 3.705662 2.633214
15 H 4.089523 3.507658 5.141644 4.016812 4.007372
16 H 2.597935 2.636394 3.673713 2.604229 3.183576
6 7 8 9 10
6 H 0.000000
7 C 3.501436 0.000000
8 C 4.075943 1.299998 0.000000
9 H 4.290502 1.077981 2.072605 0.000000
10 H 5.141644 2.114931 1.069033 2.487046 0.000000
11 H 3.673713 1.987289 1.048842 2.967240 1.821468
12 C 2.118043 3.308701 3.219385 4.349624 4.179044
13 C 3.274056 3.219385 2.803667 4.230640 3.577545
14 H 2.381772 4.349624 4.230640 5.387412 5.158766
15 H 4.192616 4.179044 3.577545 5.158766 4.158857
16 H 3.538392 2.417243 1.992388 3.350787 2.730161
11 12 13 14 15
11 H 0.000000
12 C 2.417243 0.000000
13 C 1.992388 1.299998 0.000000
14 H 3.350787 1.077981 2.072605 0.000000
15 H 2.730161 2.114931 1.069033 2.487046 0.000000
16 H 1.491998 1.987289 1.048842 2.967240 1.821468
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.250561 0.734649 1.121895
2 6 0 0.250561 -0.734649 1.121895
3 1 0 0.045630 1.181492 2.061037
4 1 0 -1.334450 0.718533 1.103824
5 1 0 1.334450 -0.718533 1.103824
6 1 0 -0.045630 -1.181492 2.061037
7 6 0 0.250561 1.635266 0.002348
8 6 0 0.689594 1.220491 -1.148828
9 1 0 0.173819 2.688092 0.220775
10 1 0 0.974820 1.836777 -1.974460
11 1 0 0.724321 0.178533 -1.263669
12 6 0 -0.250561 -1.635266 0.002348
13 6 0 -0.689594 -1.220491 -1.148828
14 1 0 -0.173819 -2.688092 0.220775
15 1 0 -0.974820 -1.836777 -1.974460
16 1 0 -0.724321 -0.178533 -1.263669
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1298941 3.1741108 2.2083147
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 228.7646618807 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A)
(B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.651431093 A.U. after 12 cycles
Convg = 0.3365D-08 -V/T = 2.0001
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.004029622 0.001927388 0.002654932
2 6 -0.000196556 0.002623014 -0.004481351
3 1 -0.002491538 -0.002042441 0.000396483
4 1 -0.000703403 -0.000427861 -0.003098834
5 1 0.000904612 0.000666725 0.003002960
6 1 -0.001381333 -0.002555215 0.001448903
7 6 -0.023558824 -0.013122374 -0.010130896
8 6 -0.006217535 0.019279928 0.010075261
9 1 0.001652505 0.000070371 -0.001531917
10 1 -0.006012706 0.002181724 -0.000044818
11 1 0.000139100 0.026120235 0.016758067
12 6 -0.002469316 -0.017776780 0.022533053
13 6 0.015222208 -0.008590083 -0.014365901
14 1 0.000218252 0.002150488 0.000640519
15 1 0.003432378 -0.005244945 0.001274320
16 1 0.017432534 -0.005260172 -0.025130781
-------------------------------------------------------------------
Cartesian Forces: Max 0.026120235 RMS 0.009997226
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.023746284 RMS 0.005512074
Search for a local minimum.
Step number 7 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01
SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00
Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00
ITU= 1 1 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142
Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741
Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865
Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118
Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199
Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846
Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49753
Eigenvalues --- 0.51011 0.64867
RFO step: Lambda=-1.72320193D-02 EMin= 5.19239855D-03
Quartic linear search produced a step of 0.01713.
Iteration 1 RMS(Cart)= 0.04489052 RMS(Int)= 0.00461244
Iteration 2 RMS(Cart)= 0.00445517 RMS(Int)= 0.00054414
Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054391
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054391
ClnCor: largest displacement from symmetrization is 9.83D-10 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678
R2 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909
R3 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350
R4 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837
R5 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350
R6 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909
R7 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837
R8 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463
R9 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605
R10 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225
R11 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809
R12 3.76507 0.01687 0.00362 0.23082 0.23445 3.99951
R13 3.76507 0.01687 0.00362 0.23082 0.23445 3.99951
R14 2.81947 0.01521 0.00335 0.17468 0.17831 2.99777
R15 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463
R16 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605
R17 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225
R18 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809
A1 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958
A2 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095
A3 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369
A4 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689
A5 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943
A6 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349
A7 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095
A8 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958
A9 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369
A10 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689
A11 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349
A12 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943
A13 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970
A14 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693
A15 2.11190 0.00115 0.00039 0.00390 0.00434 2.11625
A16 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913
A17 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117
A18 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149
A19 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177
A20 2.15271 0.00173 0.00074 0.02989 0.03135 2.18407
A21 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388
A22 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970
A23 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693
A24 2.11190 0.00115 0.00039 0.00390 0.00434 2.11625
A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149
A26 2.15271 0.00173 0.00074 0.02989 0.03135 2.18407
A27 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913
A28 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117
A29 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177
A30 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388
D1 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488
D2 0.84918 -0.00142 -0.00071 -0.04715 -0.04787 0.80132
D3 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661
D4 3.10654 0.00011 -0.00023 -0.01463 -0.01443 3.09212
D5 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488
D6 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042
D7 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042
D8 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661
D9 -1.19890 -0.00288 -0.00036 -0.05209 -0.05238 -1.25128
D10 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506
D11 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295
D12 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960
D13 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840
D14 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78533
D15 1.35461 -0.00169 -0.00057 -0.02438 -0.02476 1.32985
D16 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506
D17 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295
D18 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78533
D19 1.35461 -0.00169 -0.00057 -0.02438 -0.02476 1.32985
D20 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960
D21 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840
D22 3.05386 0.00225 0.00053 0.03416 0.03489 3.08875
D23 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00090
D24 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242
D25 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458
D26 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424
D27 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091
D28 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936
D29 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425
D30 -1.85353 0.00273 0.00075 0.07404 0.07514 -1.77840
D31 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503
D32 -1.85353 0.00273 0.00075 0.07404 0.07514 -1.77840
D33 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503
D34 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242
D35 3.05386 0.00225 0.00053 0.03416 0.03489 3.08875
D36 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00090
D37 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091
D38 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458
D39 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424
D40 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936
D41 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425
Item Value Threshold Converged?
Maximum Force 0.023746 0.000450 NO
RMS Force 0.005512 0.000300 NO
Maximum Displacement 0.192806 0.001800 NO
RMS Displacement 0.048100 0.001200 NO
Predicted change in Energy=-1.096990D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.434556 -0.433982 -0.270737
2 6 0 1.396897 -0.771081 0.909047
3 1 0 -0.539901 -0.808214 0.022793
4 1 0 0.727945 -0.999739 -1.150901
5 1 0 1.134721 -0.168270 1.774339
6 1 0 1.188972 -1.800507 1.178910
7 6 0 0.284650 1.029591 -0.665103
8 6 0 1.167381 1.970718 -0.412521
9 1 0 -0.620390 1.243565 -1.209138
10 1 0 1.092501 2.991461 -0.725019
11 1 0 2.048214 1.667285 0.109525
12 6 0 2.893722 -0.635667 0.661619
13 6 0 3.436923 0.115993 -0.270406
14 1 0 3.501537 -1.202489 1.347279
15 1 0 4.487235 0.253228 -0.422691
16 1 0 2.762333 0.664265 -0.890725
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.559367 0.000000
3 H 1.084332 2.130261 0.000000
4 H 1.086668 2.177882 1.738296 0.000000
5 H 2.177882 1.086668 2.506351 3.068198 0.000000
6 H 2.130261 1.084332 2.304398 2.506351 1.738296
7 C 1.523169 2.637700 2.128524 2.133235 2.847519
8 C 2.517879 3.052323 3.290406 3.092236 3.059198
9 H 2.192640 3.551753 2.394563 2.617978 3.738292
10 H 3.517516 4.113338 4.202557 4.030378 4.028954
11 H 2.676530 2.647466 3.582451 3.231842 2.641086
12 C 2.637700 1.523169 3.496804 2.847519 2.133235
13 C 3.052323 2.517879 4.093318 3.059198 3.092236
14 H 3.551753 2.192640 4.271175 3.738292 2.617978
15 H 4.113338 3.517516 5.157248 4.028954 4.030378
16 H 2.647466 2.676530 3.729270 2.641086 3.231842
6 7 8 9 10
6 H 0.000000
7 C 3.496804 0.000000
8 C 4.093318 1.314812 0.000000
9 H 4.271175 1.077430 2.087936 0.000000
10 H 5.157248 2.122532 1.070130 2.494695 0.000000
11 H 3.729270 2.029004 1.067928 3.006635 1.833928
12 C 2.128524 3.367570 3.305642 4.402297 4.280563
13 C 3.290406 3.305642 2.934454 4.314443 3.737821
14 H 2.394563 4.402297 4.314443 5.432194 5.261852
15 H 4.202557 4.280563 3.737821 5.261852 4.371904
16 H 3.582451 2.514613 2.116452 3.446707 2.869083
11 12 13 14 15
11 H 0.000000
12 C 2.514613 0.000000
13 C 2.116452 1.314812 0.000000
14 H 3.446707 1.077430 2.087936 0.000000
15 H 2.869083 2.122532 1.070130 2.494695 0.000000
16 H 1.586353 2.029004 1.067928 3.006635 1.833928
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.256606 0.736247 1.106383
2 6 0 0.256606 -0.736247 1.106383
3 1 0 0.029125 1.151831 2.066292
4 1 0 -1.342966 0.741554 1.081044
5 1 0 1.342966 -0.741554 1.081044
6 1 0 -0.029125 -1.151831 2.066292
7 6 0 0.256606 1.664117 0.012897
8 6 0 0.738042 1.268089 -1.144735
9 1 0 0.171169 2.710698 0.254197
10 1 0 1.058284 1.912700 -1.936632
11 1 0 0.763851 0.213685 -1.312172
12 6 0 -0.256606 -1.664117 0.012897
13 6 0 -0.738042 -1.268089 -1.144735
14 1 0 -0.171169 -2.710698 0.254197
15 1 0 -1.058284 -1.912700 -1.936632
16 1 0 -0.763851 -0.213685 -1.312172
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1278235 3.0174008 2.1520321
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 226.4023416582 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.664560346 A.U. after 11 cycles
Convg = 0.4457D-08 -V/T = 2.0013
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002683173 0.002297676 0.004139031
2 6 -0.000074543 0.000799145 -0.005382019
3 1 -0.002269710 0.000975494 -0.001399116
4 1 0.001771238 -0.000935325 0.000564370
5 1 -0.001473891 0.001288319 -0.000706052
6 1 0.001932128 -0.001376252 0.001559971
7 6 -0.006347187 -0.002156330 -0.001077748
8 6 -0.003804610 -0.000670214 0.007610484
9 1 0.001598504 0.001535381 -0.000812587
10 1 -0.005090873 0.000949356 -0.000450094
11 1 -0.008777691 0.021833082 0.008323056
12 6 -0.000020337 -0.005402839 0.004111812
13 6 -0.002436261 -0.006738599 -0.004636769
14 1 0.001290647 0.001894458 -0.000564065
15 1 0.002246502 -0.004326035 0.001805410
16 1 0.018772910 -0.009967316 -0.013085682
-------------------------------------------------------------------
Cartesian Forces: Max 0.021833082 RMS 0.005832887
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.013077316 RMS 0.002567478
Search for a local minimum.
Step number 8 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 8
DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00
SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00
Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00
ITU= 1 1 1 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821
Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638
Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989
Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882
Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303
Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078
Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147
Eigenvalues --- 0.51049 0.68353
RFO step: Lambda=-1.20956356D-02 EMin= 5.17253400D-03
Quartic linear search produced a step of 1.45868.
Iteration 1 RMS(Cart)= 0.06698108 RMS(Int)= 0.04750895
Iteration 2 RMS(Cart)= 0.03031125 RMS(Int)= 0.00946428
Iteration 3 RMS(Cart)= 0.00778547 RMS(Int)= 0.00386661
Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386652
Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386652
ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281
R2 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575
R3 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527
R4 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695
R5 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527
R6 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575
R7 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695
R8 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382
R9 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300
R10 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637
R11 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916
R12 3.99951 0.01033 0.34198 0.14177 0.48385 4.48337
R13 3.99951 0.01033 0.34198 0.14177 0.48385 4.48337
R14 2.99777 0.01308 0.26009 0.14826 0.40977 3.40755
R15 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382
R16 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300
R17 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637
R18 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916
A1 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455
A2 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353
A3 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440
A4 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781
A5 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941
A6 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143
A7 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353
A8 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455
A9 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440
A10 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781
A11 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143
A12 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941
A13 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814
A14 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655
A15 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848
A16 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939
A17 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245
A18 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862
A19 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962
A20 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900
A21 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858
A22 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814
A23 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655
A24 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848
A25 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862
A26 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900
A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939
A28 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245
A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962
A30 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858
D1 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546
D2 0.80132 0.00041 -0.06982 -0.01314 -0.08249 0.71883
D3 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403
D4 3.09212 -0.00007 -0.02105 -0.03889 -0.05867 3.03345
D5 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546
D6 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975
D7 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975
D8 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403
D9 -1.25128 -0.00165 -0.07641 -0.02762 -0.10266 -1.35394
D10 0.39506 -0.00083 -0.01073 0.00260 -0.00600 0.38905
D11 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969
D12 2.48960 0.00074 -0.04308 0.02829 -0.01336 2.47624
D13 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250
D14 -1.78533 0.00036 -0.06459 0.03794 -0.02518 -1.81050
D15 1.32985 0.00032 -0.03611 0.03901 0.00409 1.33394
D16 0.39506 -0.00083 -0.01073 0.00260 -0.00600 0.38905
D17 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969
D18 -1.78533 0.00036 -0.06459 0.03794 -0.02518 -1.81050
D19 1.32985 0.00032 -0.03611 0.03901 0.00409 1.33394
D20 2.48960 0.00074 -0.04308 0.02829 -0.01336 2.47624
D21 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250
D22 3.08875 0.00104 0.05090 0.02268 0.07512 -3.11931
D23 -0.00090 0.00004 0.06680 0.01230 0.08788 0.08697
D24 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748
D25 -0.02458 0.00102 0.02066 0.02098 0.04386 0.01928
D26 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05762
D27 -2.40091 0.00114 -0.00871 0.00020 -0.01621 -2.41712
D28 0.90936 -0.00187 -0.16668 -0.07329 -0.23686 0.67249
D29 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40769
D30 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324
D31 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220
D32 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324
D33 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220
D34 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748
D35 3.08875 0.00104 0.05090 0.02268 0.07512 -3.11931
D36 -0.00090 0.00004 0.06680 0.01230 0.08788 0.08697
D37 -2.40091 0.00114 -0.00871 0.00020 -0.01621 -2.41712
D38 -0.02458 0.00102 0.02066 0.02098 0.04386 0.01928
D39 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05762
D40 0.90936 -0.00187 -0.16668 -0.07329 -0.23686 0.67249
D41 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40769
Item Value Threshold Converged?
Maximum Force 0.013077 0.000450 NO
RMS Force 0.002567 0.000300 NO
Maximum Displacement 0.444618 0.001800 NO
RMS Displacement 0.095671 0.001200 NO
Predicted change in Energy=-9.689403D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.465489 -0.416815 -0.286035
2 6 0 1.410421 -0.735471 0.903162
3 1 0 -0.501585 -0.833593 -0.013103
4 1 0 0.788452 -0.966751 -1.167025
5 1 0 1.155653 -0.104578 1.751658
6 1 0 1.169843 -1.752350 1.205664
7 6 0 0.250756 1.036691 -0.664035
8 6 0 1.068459 2.025643 -0.379548
9 1 0 -0.659447 1.225129 -1.205700
10 1 0 0.862130 3.042011 -0.652068
11 1 0 2.006452 1.822614 0.090161
12 6 0 2.907911 -0.666159 0.669940
13 6 0 3.498347 0.016553 -0.285511
14 1 0 3.493118 -1.240414 1.366463
15 1 0 4.561995 0.017946 -0.421496
16 1 0 2.919301 0.645704 -0.926255
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.551975 0.000000
3 H 1.087854 2.122483 0.000000
4 H 1.087602 2.173939 1.735933 0.000000
5 H 2.173939 1.087602 2.528295 3.065435 0.000000
6 H 2.122483 1.087854 2.263444 2.528295 1.735933
7 C 1.517126 2.634670 2.118417 2.134454 2.820798
8 C 2.517522 3.063663 3.282460 3.106919 3.014545
9 H 2.192543 3.546210 2.384438 2.627212 3.716002
10 H 3.500682 4.121739 4.157919 4.042373 3.970526
11 H 2.744290 2.749549 3.654633 3.293114 2.683002
12 C 2.634670 1.517126 3.481270 2.820798 2.134454
13 C 3.063663 2.517522 4.098342 3.014545 3.106919
14 H 3.546210 2.192543 4.245746 3.716002 2.627212
15 H 4.121739 3.500682 5.150898 3.970526 4.042373
16 H 2.749549 2.744290 3.837268 2.683002 3.293114
6 7 8 9 10
6 H 0.000000
7 C 3.481270 0.000000
8 C 4.098342 1.314381 0.000000
9 H 4.245746 1.075816 2.075815 0.000000
10 H 5.150898 2.096480 1.072307 2.433673 0.000000
11 H 3.837268 2.066145 1.068493 3.023783 1.829565
12 C 2.118417 3.426318 3.425026 4.452082 4.436603
13 C 3.282460 3.425026 3.154305 4.426585 4.029566
14 H 2.384438 4.452082 4.426585 5.471629 5.416247
15 H 4.157919 4.436603 4.029566 5.416247 4.784050
16 H 3.654633 2.709753 2.372496 3.636105 3.170082
11 12 13 14 15
11 H 0.000000
12 C 2.709753 0.000000
13 C 2.372496 1.314381 0.000000
14 H 3.636105 1.075816 2.075815 0.000000
15 H 3.170082 2.096480 1.072307 2.433673 0.000000
16 H 1.803195 2.066145 1.068493 3.023783 1.829565
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.445854 0.635115 1.068042
2 6 0 0.445854 -0.635115 1.068042
3 1 0 -0.313332 1.087482 2.048465
4 1 0 -1.493020 0.346573 1.012679
5 1 0 1.493020 -0.346573 1.012679
6 1 0 0.313332 -1.087482 2.048465
7 6 0 -0.173864 1.704314 0.026645
8 6 0 0.445854 1.512820 -1.116542
9 1 0 -0.533586 2.683275 0.290490
10 1 0 0.631931 2.307043 -1.812551
11 1 0 0.732535 0.525615 -1.407951
12 6 0 0.173864 -1.704314 0.026645
13 6 0 -0.445854 -1.512820 -1.116542
14 1 0 0.533586 -2.683275 0.290490
15 1 0 -0.631931 -2.307043 -1.812551
16 1 0 -0.732535 -0.525615 -1.407951
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2626166 2.8051292 2.0936783
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 224.6546889483 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.677737123 A.U. after 13 cycles
Convg = 0.2207D-08 -V/T = 2.0015
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001072159 -0.002405319 -0.000828742
2 6 -0.001607854 -0.000776243 0.002105742
3 1 -0.000479059 0.001926783 -0.001794002
4 1 0.001898315 -0.000594221 0.001024414
5 1 -0.001363664 0.001228930 -0.001279170
6 1 0.002499375 0.000471624 0.000831341
7 6 -0.000299547 -0.002748219 0.003790395
8 6 -0.000500351 0.002463600 -0.001558266
9 1 -0.000526748 0.001030088 0.000647573
10 1 -0.000874987 0.000258287 -0.000892440
11 1 -0.004906977 0.009188101 0.008140458
12 6 -0.003772869 -0.002086325 -0.001849928
13 6 0.002902756 0.000388402 0.000413543
14 1 0.000820755 -0.000681060 -0.000787664
15 1 0.000766410 -0.000387184 0.000944176
16 1 0.006516604 -0.007277242 -0.008907430
-------------------------------------------------------------------
Cartesian Forces: Max 0.009188101 RMS 0.003086929
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007754101 RMS 0.001458371
Search for a local minimum.
Step number 9 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 8 9
DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00
SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1922D+00
Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00
ITU= 1 1 1 1 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589
Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595
Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098
Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811
Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073
Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616
Eigenvalues --- 0.32069 0.37216 0.37228 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640
Eigenvalues --- 0.50951 0.68141
RFO step: Lambda=-2.89475469D-03 EMin= 5.13915253D-03
Quartic linear search produced a step of 0.71560.
Iteration 1 RMS(Cart)= 0.06731906 RMS(Int)= 0.03357801
Iteration 2 RMS(Cart)= 0.02552759 RMS(Int)= 0.00416728
Iteration 3 RMS(Cart)= 0.00026083 RMS(Int)= 0.00416215
Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416215
ClnCor: largest displacement from symmetrization is 6.04D-12 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718
R2 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539
R3 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623
R4 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842
R5 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623
R6 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539
R7 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842
R8 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028
R9 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311
R10 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987
R11 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280
R12 4.48337 0.00322 0.34624 0.05001 0.39703 4.88039
R13 4.48337 0.00322 0.34624 0.05001 0.39703 4.88039
R14 3.40755 0.00775 0.29323 0.07172 0.36588 3.77343
R15 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028
R16 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311
R17 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987
R18 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280
A1 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059
A2 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942
A3 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667
A4 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051
A5 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807
A6 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748
A7 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942
A8 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059
A9 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667
A10 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051
A11 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748
A12 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807
A13 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893
A14 1.99655 -0.00014 0.00688 -0.01201 -0.00515 1.99140
A15 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278
A16 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881
A17 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306
A18 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344
A19 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028
A20 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874
A21 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912
A22 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893
A23 1.99655 -0.00014 0.00688 -0.01201 -0.00515 1.99140
A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278
A25 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344
A26 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874
A27 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881
A28 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306
A29 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028
A30 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912
D1 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158
D2 0.71883 0.00139 -0.05903 -0.03853 -0.09665 0.62218
D3 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373
D4 3.03345 -0.00015 -0.04198 -0.07446 -0.11559 2.91786
D5 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158
D6 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998
D7 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998
D8 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373
D9 -1.35394 -0.00046 -0.07347 -0.05310 -0.12395 -1.47789
D10 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983
D11 -2.74969 0.00031 0.01665 0.05263 0.07136 -2.67833
D12 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743
D13 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073
D14 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406
D15 1.33394 0.00140 0.00293 0.07266 0.07702 1.41096
D16 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983
D17 -2.74969 0.00031 0.01665 0.05263 0.07136 -2.67833
D18 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406
D19 1.33394 0.00140 0.00293 0.07266 0.07702 1.41096
D20 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743
D21 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073
D22 -3.11931 -0.00002 0.05376 -0.03097 0.02379 -3.09552
D23 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09622
D24 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173
D25 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208
D26 -3.05762 -0.00081 0.04051 -0.05267 -0.00173 -3.05936
D27 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385
D28 0.67249 0.00099 -0.16950 0.03015 -0.13552 0.53697
D29 -2.40769 -0.00003 -0.15989 -0.00045 -0.14864 -2.55633
D30 -1.60324 0.00002 0.12534 0.02465 0.14986 -1.45338
D31 2.33220 0.00169 0.14825 0.01359 0.15740 2.48960
D32 -1.60324 0.00002 0.12534 0.02465 0.14986 -1.45338
D33 2.33220 0.00169 0.14825 0.01359 0.15740 2.48960
D34 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173
D35 -3.11931 -0.00002 0.05376 -0.03097 0.02379 -3.09552
D36 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09622
D37 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385
D38 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208
D39 -3.05762 -0.00081 0.04051 -0.05267 -0.00173 -3.05936
D40 0.67249 0.00099 -0.16950 0.03015 -0.13552 0.53697
D41 -2.40769 -0.00003 -0.15989 -0.00045 -0.14864 -2.55633
Item Value Threshold Converged?
Maximum Force 0.007754 0.000450 NO
RMS Force 0.001458 0.000300 NO
Maximum Displacement 0.335461 0.001800 NO
RMS Displacement 0.083504 0.001200 NO
Predicted change in Energy=-2.141631D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.493761 -0.414385 -0.302055
2 6 0 1.411576 -0.702967 0.905160
3 1 0 -0.467077 -0.872454 -0.078488
4 1 0 0.876614 -0.932214 -1.179126
5 1 0 1.169851 -0.017600 1.714986
6 1 0 1.150151 -1.695901 1.263989
7 6 0 0.225769 1.035961 -0.637709
8 6 0 0.995237 2.070718 -0.366069
9 1 0 -0.709234 1.204507 -1.142557
10 1 0 0.684611 3.068228 -0.615674
11 1 0 1.972766 1.959915 0.069038
12 6 0 2.903769 -0.700011 0.657494
13 6 0 3.551743 -0.052059 -0.289543
14 1 0 3.463739 -1.313774 1.341041
15 1 0 4.615300 -0.155731 -0.398704
16 1 0 3.058721 0.633923 -0.955513
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.543707 0.000000
3 H 1.087667 2.127352 0.000000
4 H 1.088107 2.164021 1.737953 0.000000
5 H 2.164021 1.088107 2.574268 3.049326 0.000000
6 H 2.127352 1.087667 2.257374 2.574268 1.737953
7 C 1.512609 2.609685 2.105899 2.142533 2.745260
8 C 2.536003 3.079398 3.298988 3.113316 2.953363
9 H 2.185051 3.511329 2.346198 2.661170 3.631811
10 H 3.501910 4.130778 4.140523 4.044488 3.897405
11 H 2.821784 2.846924 3.741245 3.335247 2.695252
12 C 2.609685 1.512609 3.454563 2.745260 2.142533
13 C 3.079398 2.536003 4.107129 2.953363 3.113316
14 H 3.511329 2.185051 4.202516 3.631811 2.661170
15 H 4.130778 3.501910 5.142644 3.897405 4.044488
16 H 2.846924 2.821784 3.933141 2.695252 3.335247
6 7 8 9 10
6 H 0.000000
7 C 3.454563 0.000000
8 C 4.107129 1.317798 0.000000
9 H 4.202516 1.075876 2.063607 0.000000
10 H 5.142644 2.083538 1.074159 2.386183 0.000000
11 H 3.933141 2.098852 1.075713 3.038376 1.832084
12 C 2.105899 3.444246 3.516691 4.463312 4.554694
13 C 3.298988 3.516691 3.323818 4.523551 4.250059
14 H 2.346198 4.463312 4.523551 5.470256 5.545650
15 H 4.140523 4.554694 4.250059 5.545650 5.088351
16 H 3.741245 2.878932 2.582594 3.815499 3.417269
11 12 13 14 15
11 H 0.000000
12 C 2.878932 0.000000
13 C 2.582594 1.317798 0.000000
14 H 3.815499 1.075876 2.063607 0.000000
15 H 3.417269 2.083538 1.074159 2.386183 0.000000
16 H 1.996812 2.098852 1.075713 3.038376 1.832084
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.466671 0.614797 1.040705
2 6 0 0.466671 -0.614797 1.040705
3 1 0 -0.400459 1.055257 2.032991
4 1 0 -1.497586 0.286065 0.926132
5 1 0 1.497586 -0.286065 0.926132
6 1 0 0.400459 -1.055257 2.032991
7 6 0 -0.164339 1.714264 0.046847
8 6 0 0.466671 1.595042 -1.103893
9 1 0 -0.506250 2.687868 0.351314
10 1 0 0.664131 2.455964 -1.715155
11 1 0 0.766492 0.639768 -1.497237
12 6 0 0.164339 -1.714264 0.046847
13 6 0 -0.466671 -1.595042 -1.103893
14 1 0 0.506250 -2.687868 0.351314
15 1 0 -0.664131 -2.455964 -1.715155
16 1 0 -0.766492 -0.639768 -1.497237
---------------------------------------------------------------------
Rotational constants (GHZ): 5.3492460 2.6718388 2.0479751
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.4033229941 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B)
(A) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.681670283 A.U. after 11 cycles
Convg = 0.6536D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001912813 -0.002832568 -0.002135763
2 6 -0.001317260 -0.001001995 0.003674862
3 1 0.000213964 0.001077224 -0.001175158
4 1 0.000613197 0.000711635 0.000752861
5 1 0.000220742 0.000278370 -0.001150225
6 1 0.001343290 0.000771460 0.000433142
7 6 0.001590807 0.002291985 0.001974487
8 6 0.001344550 -0.000271458 -0.001944035
9 1 -0.000900062 0.000637477 0.000547629
10 1 0.001358963 -0.000172894 -0.000771170
11 1 -0.006971585 0.003282778 0.004735033
12 6 0.000966436 0.000743831 -0.003192988
13 6 0.000133706 0.002026362 0.001239660
14 1 0.000593407 -0.001001520 -0.000401511
15 1 -0.000204970 0.001542851 0.000221303
16 1 0.002927628 -0.008083538 -0.002808126
-------------------------------------------------------------------
Cartesian Forces: Max 0.008083538 RMS 0.002267629
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004126249 RMS 0.000980058
Search for a local minimum.
Step number 10 out of a maximum of 99
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 9 10
DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00
SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7355D+00
Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 0 0 0 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574
Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577
Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938
Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743
Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834
Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362
Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572
Eigenvalues --- 0.51240 0.68547
RFO step: Lambda=-1.07220362D-03 EMin= 4.50183737D-03
Quartic linear search produced a step of 0.25802.
Iteration 1 RMS(Cart)= 0.02985677 RMS(Int)= 0.00061171
Iteration 2 RMS(Cart)= 0.00041655 RMS(Int)= 0.00051078
Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051078
ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 12.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525
R2 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293
R3 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414
R4 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288
R5 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414
R6 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293
R7 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288
R8 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809
R9 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511
R10 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917
R11 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804
R12 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823
R13 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823
R14 3.77343 0.00413 0.09441 0.05786 0.15254 3.92597
R15 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809
R16 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511
R17 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917
R18 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804
A1 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573
A2 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652
A3 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917
A4 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308
A5 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611
A6 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369
A7 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652
A8 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573
A9 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917
A10 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308
A11 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369
A12 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611
A13 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673
A14 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188
A15 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457
A16 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539
A17 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712
A18 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791
A19 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023
A20 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060
A21 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396
A22 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673
A23 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188
A24 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457
A25 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791
A26 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060
A27 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539
A28 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712
A29 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023
A30 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396
D1 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874
D2 0.62218 0.00067 -0.02494 -0.03290 -0.05764 0.56453
D3 2.71373 0.00053 -0.02846 -0.02538 -0.05344 2.66030
D4 2.91786 -0.00070 -0.02982 -0.04694 -0.07668 2.84118
D5 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874
D6 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703
D7 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703
D8 2.71373 0.00053 -0.02846 -0.02538 -0.05344 2.66030
D9 -1.47789 0.00039 -0.03198 -0.01785 -0.04923 -1.52712
D10 0.44983 0.00001 0.01568 0.02130 0.03739 0.48722
D11 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928
D12 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809
D13 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54841
D14 -1.74406 0.00075 0.01714 0.03318 0.05074 -1.69333
D15 1.41096 0.00050 0.01987 0.02233 0.04240 1.45336
D16 0.44983 0.00001 0.01568 0.02130 0.03739 0.48722
D17 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928
D18 -1.74406 0.00075 0.01714 0.03318 0.05074 -1.69333
D19 1.41096 0.00050 0.01987 0.02233 0.04240 1.45336
D20 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809
D21 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54841
D22 -3.09552 -0.00081 0.00614 -0.02898 -0.02292 -3.11844
D23 0.09622 -0.00094 0.00239 -0.04354 -0.04012 0.05611
D24 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027
D25 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787
D26 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077
D27 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48660
D28 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392
D29 -2.55633 0.00117 -0.03835 0.02756 -0.00955 -2.56588
D30 -1.45338 -0.00148 0.03867 -0.01914 0.01935 -1.43403
D31 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121
D32 -1.45338 -0.00148 0.03867 -0.01914 0.01935 -1.43403
D33 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121
D34 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027
D35 -3.09552 -0.00081 0.00614 -0.02898 -0.02292 -3.11844
D36 0.09622 -0.00094 0.00239 -0.04354 -0.04012 0.05611
D37 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48660
D38 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787
D39 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077
D40 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392
D41 -2.55633 0.00117 -0.03835 0.02756 -0.00955 -2.56588
Item Value Threshold Converged?
Maximum Force 0.004126 0.000450 NO
RMS Force 0.000980 0.000300 NO
Maximum Displacement 0.080192 0.001800 NO
RMS Displacement 0.029909 0.001200 NO
Predicted change in Energy=-6.591191D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.499429 -0.412825 -0.308697
2 6 0 1.414013 -0.694905 0.907939
3 1 0 -0.456649 -0.891297 -0.115905
4 1 0 0.911290 -0.902421 -1.187472
5 1 0 1.191329 0.019271 1.696574
6 1 0 1.144189 -1.671756 1.299278
7 6 0 0.209602 1.040331 -0.624082
8 6 0 0.969176 2.084706 -0.367416
9 1 0 -0.737027 1.204877 -1.110498
10 1 0 0.642175 3.075052 -0.622970
11 1 0 1.943672 1.993678 0.072831
12 6 0 2.906681 -0.720116 0.650182
13 6 0 3.571118 -0.073984 -0.285011
14 1 0 3.459193 -1.352536 1.324392
15 1 0 4.634326 -0.190346 -0.380252
16 1 0 3.094779 0.608427 -0.962625
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.547978 0.000000
3 H 1.086366 2.141543 0.000000
4 H 1.087005 2.164842 1.737711 0.000000
5 H 2.164842 1.087005 2.613436 3.040667 0.000000
6 H 2.141543 1.086366 2.274762 2.613436 1.737711
7 C 1.514969 2.609356 2.105546 2.141042 2.718785
8 C 2.542002 3.090412 3.309506 3.098188 2.928383
9 H 2.188303 3.508595 2.337044 2.676486 3.606088
10 H 3.504916 4.141497 4.146861 4.026335 3.875520
11 H 2.832430 2.864685 3.757691 3.322884 2.664740
12 C 2.609356 1.514969 3.453721 2.718785 2.141042
13 C 3.090412 2.542002 4.113333 2.928383 3.098188
14 H 3.508595 2.188303 4.197739 3.606088 2.676486
15 H 4.141497 3.504916 5.145799 3.875520 4.026335
16 H 2.864685 2.832430 3.946993 2.664740 3.322884
6 7 8 9 10
6 H 0.000000
7 C 3.453721 0.000000
8 C 4.113333 1.316643 0.000000
9 H 4.197739 1.076933 2.058495 0.000000
10 H 5.145799 2.080195 1.073789 2.374329 0.000000
11 H 3.946993 2.097988 1.073194 3.034571 1.829591
12 C 2.105546 3.463691 3.557592 4.481317 4.599153
13 C 3.309506 3.557592 3.381840 4.569139 4.313856
14 H 2.337044 4.481317 4.569139 5.484279 5.597441
15 H 4.146861 4.599153 4.313856 5.597441 5.163236
16 H 3.757691 2.936902 2.655534 3.880767 3.494978
11 12 13 14 15
11 H 0.000000
12 C 2.936902 0.000000
13 C 2.655534 1.316643 0.000000
14 H 3.880767 1.076933 2.058495 0.000000
15 H 3.494978 2.080195 1.073789 2.374329 0.000000
16 H 2.077531 2.097988 1.073194 3.034571 1.829591
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.472421 0.613088 1.032036
2 6 0 0.472421 -0.613088 1.032036
3 1 0 -0.442874 1.047615 2.027277
4 1 0 -1.494816 0.277379 0.878454
5 1 0 1.494816 -0.277379 0.878454
6 1 0 0.442874 -1.047615 2.027277
7 6 0 -0.149415 1.725388 0.055519
8 6 0 0.472421 1.623585 -1.100554
9 1 0 -0.475639 2.700573 0.375480
10 1 0 0.662322 2.495212 -1.698239
11 1 0 0.785248 0.680014 -1.504979
12 6 0 0.149415 -1.725388 0.055519
13 6 0 -0.472421 -1.623585 -1.100554
14 1 0 0.475639 -2.700573 0.375480
15 1 0 -0.662322 -2.495212 -1.698239
16 1 0 -0.785248 -0.680014 -1.504979
---------------------------------------------------------------------
Rotational constants (GHZ): 5.3903169 2.6183675 2.0241783
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 222.8661805171 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.682633893 A.U. after 10 cycles
Convg = 0.8636D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000631028 -0.001066390 -0.000811555
2 6 -0.000514713 -0.000293769 0.001357489
3 1 0.000387858 0.000176695 0.000029845
4 1 0.000332605 0.000311240 0.000224999
5 1 0.000118686 0.000224508 -0.000440035
6 1 0.000054723 0.000348712 -0.000240730
7 6 -0.000300242 0.001074863 0.000212055
8 6 0.000684768 -0.000096069 -0.000899743
9 1 -0.000043275 -0.000179672 0.000048148
10 1 0.001274609 0.000247186 -0.000177647
11 1 -0.003653081 0.002130881 0.003760699
12 6 0.000963835 -0.000287082 -0.000528251
13 6 0.000073430 0.000996159 0.000538469
14 1 -0.000168771 -0.000072056 0.000052890
15 1 -0.000020831 0.001241229 -0.000419767
16 1 0.001441425 -0.004756436 -0.002706866
-------------------------------------------------------------------
Cartesian Forces: Max 0.004756436 RMS 0.001274674
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002727623 RMS 0.000522531
Search for a local minimum.
Step number 11 out of a maximum of 99
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 10 11
DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00
SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6006D+00 1.0861D+00
Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568
Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609
Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883
Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674
Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413
Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616
Eigenvalues --- 0.31920 0.37221 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551
Eigenvalues --- 0.51207 0.68755
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10
RFO step: Lambda=-1.18571467D-04.
DidBck=F Rises=F RFO-DIIS coefs: 1.77653 -0.77653
Iteration 1 RMS(Cart)= 0.02715377 RMS(Int)= 0.00036347
Iteration 2 RMS(Cart)= 0.00038255 RMS(Int)= 0.00014256
Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014256
ClnCor: largest displacement from symmetrization is 2.28D-12 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056
R2 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035
R3 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265
R4 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797
R5 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265
R6 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035
R7 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797
R8 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761
R9 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572
R10 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867
R11 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500
R12 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208
R13 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208
R14 3.92597 0.00273 0.11845 0.03970 0.15840 4.08436
R15 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761
R16 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572
R17 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867
R18 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500
A1 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211
A2 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252
A3 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283
A4 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844
A5 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919
A6 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072
A7 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252
A8 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211
A9 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283
A10 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844
A11 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072
A12 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919
A13 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474
A14 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319
A15 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518
A16 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948
A17 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500
A18 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426
A19 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856
A20 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319
A21 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953
A22 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474
A23 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319
A24 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518
A25 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426
A26 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319
A27 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948
A28 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500
A29 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856
A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953
D1 -1.43874 -0.00013 -0.05215 -0.01808 -0.07024 -1.50898
D2 0.56453 0.00003 -0.04476 -0.01787 -0.06261 0.50192
D3 2.66030 -0.00006 -0.04150 -0.01650 -0.05791 2.60239
D4 2.84118 -0.00029 -0.05954 -0.01830 -0.07788 2.76329
D5 -1.43874 -0.00013 -0.05215 -0.01808 -0.07024 -1.50898
D6 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148
D7 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148
D8 2.66030 -0.00006 -0.04150 -0.01650 -0.05791 2.60239
D9 -1.52712 -0.00015 -0.03823 -0.01513 -0.05321 -1.58034
D10 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734
D11 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763
D12 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62468
D13 -0.54841 -0.00016 0.03287 -0.01467 0.01812 -0.53028
D14 -1.69333 0.00017 0.03940 0.00362 0.04304 -1.65029
D15 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793
D16 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734
D17 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763
D18 -1.69333 0.00017 0.03940 0.00362 0.04304 -1.65029
D19 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793
D20 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62468
D21 -0.54841 -0.00016 0.03287 -0.01467 0.01812 -0.53028
D22 -3.11844 -0.00034 -0.01779 -0.00886 -0.02680 3.13795
D23 0.05611 -0.00042 -0.03115 -0.00945 -0.04078 0.01532
D24 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63987
D25 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01021
D26 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241
D27 -2.48660 0.00048 -0.01767 0.01645 -0.00126 -2.48787
D28 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831
D29 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55504
D30 -1.43403 -0.00127 0.01503 -0.02855 -0.01351 -1.44754
D31 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683
D32 -1.43403 -0.00127 0.01503 -0.02855 -0.01351 -1.44754
D33 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683
D34 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63987
D35 -3.11844 -0.00034 -0.01779 -0.00886 -0.02680 3.13795
D36 0.05611 -0.00042 -0.03115 -0.00945 -0.04078 0.01532
D37 -2.48660 0.00048 -0.01767 0.01645 -0.00126 -2.48787
D38 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01021
D39 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241
D40 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831
D41 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55504
Item Value Threshold Converged?
Maximum Force 0.002728 0.000450 NO
RMS Force 0.000523 0.000300 NO
Maximum Displacement 0.077225 0.001800 NO
RMS Displacement 0.027209 0.001200 NO
Predicted change in Energy=-4.162872D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.508362 -0.409607 -0.316415
2 6 0 1.417545 -0.683325 0.909718
3 1 0 -0.437655 -0.913420 -0.147747
4 1 0 0.950742 -0.870702 -1.194796
5 1 0 1.213019 0.060137 1.674765
6 1 0 1.131190 -1.642515 1.328263
7 6 0 0.192569 1.044863 -0.613223
8 6 0 0.944062 2.095421 -0.359331
9 1 0 -0.757042 1.200675 -1.097418
10 1 0 0.615117 3.083657 -0.619411
11 1 0 1.910666 2.012040 0.095655
12 6 0 2.910949 -0.739802 0.645407
13 6 0 3.583908 -0.099331 -0.287223
14 1 0 3.455512 -1.376465 1.322603
15 1 0 4.647321 -0.215647 -0.377110
16 1 0 3.111032 0.570178 -0.977467
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.550786 0.000000
3 H 1.084999 2.147776 0.000000
4 H 1.086215 2.163792 1.739477 0.000000
5 H 2.163792 1.086215 2.644633 3.028140 0.000000
6 H 2.147776 1.084999 2.274084 2.644633 1.739477
7 C 1.517664 2.608937 2.109200 2.140665 2.691820
8 C 2.542999 3.091295 3.317685 3.081548 2.890029
9 H 2.191854 3.508117 2.339505 2.686376 3.587056
10 H 3.508005 4.143946 4.160219 4.010071 3.842188
11 H 2.828539 2.858472 3.759278 3.301049 2.605806
12 C 2.608937 1.517664 3.445632 2.691820 2.140665
13 C 3.091295 2.542999 4.105504 2.890029 3.081548
14 H 3.508117 2.191854 4.187252 3.587056 2.686376
15 H 4.143946 3.508005 5.137750 3.842188 4.010071
16 H 2.858472 2.828539 3.934803 2.605806 3.301049
6 7 8 9 10
6 H 0.000000
7 C 3.445632 0.000000
8 C 4.105504 1.316387 0.000000
9 H 4.187252 1.077257 2.058907 0.000000
10 H 5.137750 2.082130 1.073525 2.378431 0.000000
11 H 3.934803 2.095184 1.071582 3.032887 1.827055
12 C 2.109200 3.486943 3.593972 4.500783 4.635672
13 C 3.317685 3.593972 3.433792 4.603290 4.365258
14 H 2.339505 4.500783 4.603290 5.499433 5.633112
15 H 4.160219 4.635672 4.365258 5.633112 5.215629
16 H 3.759278 2.979166 2.721070 3.920959 3.560250
11 12 13 14 15
11 H 0.000000
12 C 2.979166 0.000000
13 C 2.721070 1.316387 0.000000
14 H 3.920959 1.077257 2.058907 0.000000
15 H 3.560250 2.082130 1.073525 2.378431 0.000000
16 H 2.161351 2.095184 1.071582 3.032887 1.827055
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.480458 0.608601 1.019689
2 6 0 0.480458 -0.608601 1.019689
3 1 0 -0.485067 1.028384 2.020180
4 1 0 -1.491361 0.261250 0.826589
5 1 0 1.491361 -0.261250 0.826589
6 1 0 0.485067 -1.028384 2.020180
7 6 0 -0.142081 1.737672 0.063654
8 6 0 0.480458 1.648300 -1.092777
9 1 0 -0.472667 2.708787 0.392490
10 1 0 0.662809 2.522178 -1.689049
11 1 0 0.813112 0.711835 -1.493607
12 6 0 0.142081 -1.737672 0.063654
13 6 0 -0.480458 -1.648300 -1.092777
14 1 0 0.472667 -2.708787 0.392490
15 1 0 -0.662809 -2.522178 -1.689049
16 1 0 -0.813112 -0.711835 -1.493607
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4448287 2.5698568 2.0087987
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 222.5000860081 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.683207871 A.U. after 10 cycles
Convg = 0.4787D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000179420 0.000671415 0.000491845
2 6 0.000383575 -0.000003059 -0.000760107
3 1 -0.000011337 -0.000263732 0.000158736
4 1 -0.000354764 0.000039144 -0.000273966
5 1 0.000219917 -0.000199227 0.000338219
6 1 -0.000292158 -0.000096561 -0.000014123
7 6 -0.000279178 -0.000112551 -0.001573696
8 6 -0.000177441 -0.000478724 0.000126491
9 1 0.000346998 -0.000313143 -0.000193469
10 1 0.000687618 0.000282240 0.000231288
11 1 -0.001132490 0.001524237 0.002837949
12 6 0.000534879 0.000416105 0.001451857
13 6 -0.000434030 -0.000247180 0.000164869
14 1 -0.000295838 0.000373878 0.000169091
15 1 0.000004604 0.000539527 -0.000561125
16 1 0.000620225 -0.002132370 -0.002593860
-------------------------------------------------------------------
Cartesian Forces: Max 0.002837949 RMS 0.000826329
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001839870 RMS 0.000414860
Search for a local minimum.
Step number 12 out of a maximum of 99
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 11 12
DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00
SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6006D+00 1.0122D+00
Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571
Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681
Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820
Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592
Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179
Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920
Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553
Eigenvalues --- 0.51127 0.68838
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10
RFO step: Lambda=-7.63554346D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.60710 -0.60174 -0.00536
Iteration 1 RMS(Cart)= 0.02212556 RMS(Int)= 0.00030652
Iteration 2 RMS(Cart)= 0.00028377 RMS(Int)= 0.00017788
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788
ClnCor: largest displacement from symmetrization is 6.38D-13 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821
R2 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907
R3 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159
R4 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115
R5 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159
R6 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907
R7 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115
R8 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706
R9 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541
R10 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832
R11 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435
R12 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024
R13 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024
R14 4.08436 0.00184 0.09698 0.05961 0.15675 4.24111
R15 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706
R16 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541
R17 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832
R18 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435
A1 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661
A2 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272
A3 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146
A4 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892
A5 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031
A6 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90612
A7 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272
A8 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661
A9 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146
A10 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892
A11 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90612
A12 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031
A13 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919
A14 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547
A15 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840
A16 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500
A17 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211
A18 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119
A19 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596
A20 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264
A21 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14216
A22 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919
A23 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547
A24 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840
A25 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119
A26 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264
A27 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500
A28 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211
A29 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596
A30 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14216
D1 -1.50898 -0.00013 -0.04301 0.00116 -0.04192 -1.55090
D2 0.50192 -0.00017 -0.03832 -0.00050 -0.03885 0.46308
D3 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754
D4 2.76329 -0.00010 -0.04769 0.00282 -0.04499 2.71830
D5 -1.50898 -0.00013 -0.04301 0.00116 -0.04192 -1.55090
D6 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356
D7 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356
D8 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754
D9 -1.58034 -0.00026 -0.03257 0.00164 -0.03085 -1.61119
D10 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511
D11 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349
D12 2.62468 -0.00043 0.02249 -0.01883 0.00356 2.62824
D13 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53036
D14 -1.65029 -0.00054 0.02640 -0.02394 0.00240 -1.64789
D15 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670
D16 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511
D17 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349
D18 -1.65029 -0.00054 0.02640 -0.02394 0.00240 -1.64789
D19 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670
D20 2.62468 -0.00043 0.02249 -0.01883 0.00356 2.62824
D21 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53036
D22 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742
D23 0.01532 0.00005 -0.02498 0.01213 -0.01312 0.00220
D24 0.63987 0.00083 -0.01256 0.02054 0.00772 0.64759
D25 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346
D26 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176
D27 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47637
D28 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784
D29 -2.55504 0.00026 0.00653 0.01088 0.01697 -2.53807
D30 -1.44754 -0.00109 -0.00810 -0.03020 -0.03829 -1.48583
D31 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013
D32 -1.44754 -0.00109 -0.00810 -0.03020 -0.03829 -1.48583
D33 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013
D34 0.63987 0.00083 -0.01256 0.02054 0.00772 0.64759
D35 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742
D36 0.01532 0.00005 -0.02498 0.01213 -0.01312 0.00220
D37 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47637
D38 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346
D39 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176
D40 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784
D41 -2.55504 0.00026 0.00653 0.01088 0.01697 -2.53807
Item Value Threshold Converged?
Maximum Force 0.001840 0.000450 NO
RMS Force 0.000415 0.000300 NO
Maximum Displacement 0.080783 0.001800 NO
RMS Displacement 0.022197 0.001200 NO
Predicted change in Energy=-2.751568D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.516111 -0.405031 -0.323680
2 6 0 1.422422 -0.672912 0.910968
3 1 0 -0.423401 -0.924355 -0.170807
4 1 0 0.974560 -0.848856 -1.202027
5 1 0 1.229559 0.086201 1.662766
6 1 0 1.126238 -1.620538 1.346892
7 6 0 0.182758 1.048554 -0.614169
8 6 0 0.922285 2.103019 -0.343410
9 1 0 -0.762192 1.196749 -1.109381
10 1 0 0.596592 3.091967 -0.604108
11 1 0 1.879298 2.021721 0.131002
12 6 0 2.916983 -0.747977 0.648152
13 6 0 3.590251 -0.125250 -0.295790
14 1 0 3.457543 -1.376241 1.336052
15 1 0 4.653744 -0.238323 -0.386647
16 1 0 3.114546 0.527429 -0.999541
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.554836 0.000000
3 H 1.084320 2.154187 0.000000
4 H 1.085656 2.167091 1.738795 0.000000
5 H 2.167091 1.085656 2.667487 3.024300 0.000000
6 H 2.154187 1.084320 2.278039 2.667487 1.738795
7 C 1.519348 2.612710 2.111011 2.138385 2.684464
8 C 2.540803 3.086971 3.317477 3.074658 2.861244
9 H 2.194786 3.514254 2.344095 2.685031 3.589594
10 H 3.509147 4.141469 4.166410 4.003805 3.817590
11 H 2.820309 2.842205 3.751383 3.291767 2.552391
12 C 2.612710 1.519348 3.443830 2.684464 2.138385
13 C 3.086971 2.540803 4.094336 2.861244 3.074658
14 H 3.514254 2.194786 4.187666 3.589594 2.685031
15 H 4.141469 3.509147 5.127829 3.817590 4.003805
16 H 2.842205 2.820309 3.912996 2.552391 3.291767
6 7 8 9 10
6 H 0.000000
7 C 3.443830 0.000000
8 C 4.094336 1.316095 0.000000
9 H 4.187666 1.077092 2.060461 0.000000
10 H 5.127829 2.084922 1.073340 2.386094 0.000000
11 H 3.912996 2.092984 1.071238 3.032589 1.825143
12 C 2.111011 3.506702 3.618037 4.517434 4.658062
13 C 3.317477 3.618037 3.476419 4.620971 4.405399
14 H 2.344095 4.517434 4.620971 5.514217 5.649261
15 H 4.166410 4.658062 4.405399 5.649261 5.253438
16 H 3.751383 3.002576 2.778308 3.935626 3.615704
11 12 13 14 15
11 H 0.000000
12 C 3.002576 0.000000
13 C 2.778308 1.316095 0.000000
14 H 3.935626 1.077092 2.060461 0.000000
15 H 3.615704 2.084922 1.073340 2.386094 0.000000
16 H 2.244298 2.092984 1.071238 3.032589 1.825143
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.489215 0.604192 1.008276
2 6 0 0.489215 -0.604192 1.008276
3 1 0 -0.517324 1.014762 2.011467
4 1 0 -1.491732 0.247656 0.792663
5 1 0 1.491732 -0.247656 0.792663
6 1 0 0.517324 -1.014762 2.011467
7 6 0 -0.151373 1.746805 0.065559
8 6 0 0.489215 1.667945 -1.081409
9 1 0 -0.501100 2.711189 0.393859
10 1 0 0.665927 2.540904 -1.680387
11 1 0 0.846468 0.736689 -1.472155
12 6 0 0.151373 -1.746805 0.065559
13 6 0 -0.489215 -1.667945 -1.081409
14 1 0 0.501100 -2.711189 0.393859
15 1 0 -0.665927 -2.540904 -1.680387
16 1 0 -0.846468 -0.736689 -1.472155
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4917837 2.5295319 2.0015554
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 222.2296157744 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.683636294 A.U. after 10 cycles
Convg = 0.6024D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000796278 0.001403592 0.001457854
2 6 0.000544885 0.000188562 -0.002096906
3 1 -0.000157198 -0.000567844 0.000551884
4 1 -0.000287715 -0.000402488 -0.000360907
5 1 -0.000162572 -0.000132067 0.000575464
6 1 -0.000672947 -0.000417658 -0.000156328
7 6 0.000215613 -0.000806241 -0.001259041
8 6 0.000077483 -0.000437717 0.000322949
9 1 0.000444631 -0.000358717 -0.000459635
10 1 0.000129161 0.000208447 0.000313111
11 1 -0.000064907 0.001168711 0.002371866
12 6 -0.000323027 0.000678726 0.001310223
13 6 -0.000529647 -0.000099067 -0.000107497
14 1 -0.000264235 0.000572873 0.000373678
15 1 0.000043368 -0.000003631 -0.000395319
16 1 0.000210828 -0.000995481 -0.002441396
-------------------------------------------------------------------
Cartesian Forces: Max 0.002441396 RMS 0.000817300
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001581058 RMS 0.000480149
Search for a local minimum.
Step number 13 out of a maximum of 99
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 11 12 13
DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00
SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6006D+00 7.9070D-01
Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575
Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782
Eigenvalues --- 0.03841 0.04915 0.05248 0.06249 0.09815
Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542
Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194
Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268
Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50567
Eigenvalues --- 0.51034 0.68860
En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10
RFO step: Lambda=-8.83961427D-05.
EnCoef did 100 forward-backward iterations
Matrix for removal 3 Erem= -231.683207870779 Crem= 0.000D+00
DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310
RFO step: Lambda=-7.04522066D-04 EMin= 2.63400473D-03
Iteration 1 RMS(Cart)= 0.02320898 RMS(Int)= 0.00050540
Iteration 2 RMS(Cart)= 0.00058566 RMS(Int)= 0.00020028
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028
ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 6.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581
R2 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024
R3 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237
R4 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145
R5 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237
R6 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024
R7 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145
R8 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840
R9 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430
R10 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847
R11 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600
R12 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249
R13 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249
R14 4.24111 0.00158 -0.11476 0.22079 0.10609 4.34720
R15 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840
R16 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430
R17 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847
R18 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600
A1 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964
A2 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407
A3 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551
A4 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677
A5 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238
A6 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712
A7 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407
A8 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964
A9 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551
A10 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677
A11 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712
A12 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238
A13 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216
A14 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603
A15 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493
A16 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146
A17 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610
A18 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053
A19 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535
A20 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510
A21 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421
A22 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216
A23 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603
A24 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493
A25 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053
A26 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510
A27 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146
A28 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610
A29 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535
A30 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421
D1 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494
D2 0.46308 -0.00027 0.03902 -0.02863 0.01040 0.47348
D3 2.56754 -0.00028 0.03586 -0.02560 0.01043 2.57797
D4 2.71830 0.00021 0.04893 -0.02739 0.02152 2.73982
D5 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494
D6 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955
D7 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955
D8 2.56754 -0.00028 0.03586 -0.02560 0.01043 2.57797
D9 -1.61119 -0.00028 0.03269 -0.02256 0.01046 -1.60073
D10 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372
D11 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047
D12 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206
D13 -0.53036 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213
D14 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500
D15 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399
D16 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372
D17 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047
D18 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500
D19 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399
D20 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206
D21 -0.53036 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213
D22 3.12742 0.00041 0.01477 -0.00584 0.00867 3.13609
D23 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02009
D24 0.64759 0.00106 0.01077 0.03126 0.04154 0.68913
D25 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760
D26 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840
D27 -2.47637 0.00073 0.00301 0.03432 0.03702 -2.43936
D28 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840
D29 -2.53807 0.00003 -0.00453 0.03374 0.02927 -2.50880
D30 -1.48583 -0.00077 0.00806 -0.07459 -0.06646 -1.55229
D31 2.49013 -0.00009 -0.00006 -0.03240 -0.03287 2.45726
D32 -1.48583 -0.00077 0.00806 -0.07459 -0.06646 -1.55229
D33 2.49013 -0.00009 -0.00006 -0.03240 -0.03287 2.45726
D34 0.64759 0.00106 0.01077 0.03126 0.04154 0.68913
D35 3.12742 0.00041 0.01477 -0.00584 0.00867 3.13609
D36 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02009
D37 -2.47637 0.00073 0.00301 0.03432 0.03702 -2.43936
D38 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760
D39 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840
D40 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840
D41 -2.53807 0.00003 -0.00453 0.03374 0.02927 -2.50880
Item Value Threshold Converged?
Maximum Force 0.001581 0.000450 NO
RMS Force 0.000480 0.000300 NO
Maximum Displacement 0.089101 0.001800 NO
RMS Displacement 0.023479 0.001200 NO
Predicted change in Energy=-1.900379D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.520400 -0.401827 -0.325332
2 6 0 1.424869 -0.668120 0.909410
3 1 0 -0.419088 -0.919860 -0.163785
4 1 0 0.973483 -0.855287 -1.202049
5 1 0 1.224034 0.084795 1.665933
6 1 0 1.126706 -1.619356 1.337591
7 6 0 0.189167 1.050263 -0.626365
8 6 0 0.916984 2.104127 -0.320377
9 1 0 -0.737749 1.194029 -1.154589
10 1 0 0.603467 3.097592 -0.579149
11 1 0 1.861766 2.013141 0.178152
12 6 0 2.921384 -0.736853 0.655197
13 6 0 3.584202 -0.139831 -0.313416
14 1 0 3.465535 -1.335016 1.365806
15 1 0 4.648129 -0.242453 -0.412206
16 1 0 3.094006 0.490814 -1.028550
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.553565 0.000000
3 H 1.084939 2.148325 0.000000
4 H 1.086067 2.167265 1.738221 0.000000
5 H 2.167265 1.086067 2.656511 3.028506 0.000000
6 H 2.148325 1.084939 2.265591 2.656511 1.738221
7 C 1.519508 2.615035 2.113136 2.139553 2.694014
8 C 2.537146 3.075007 3.309699 3.088474 2.849106
9 H 2.194849 3.522018 2.356219 2.670256 3.610310
10 H 3.509596 4.131718 4.166302 4.018728 3.808207
11 H 2.807994 2.813321 3.731181 3.304827 2.517679
12 C 2.615035 1.519508 3.444267 2.694014 2.139553
13 C 3.075007 2.537146 4.081319 2.849106 3.088474
14 H 3.522018 2.194849 4.195509 3.610310 2.670256
15 H 4.131718 3.509596 5.118328 3.808207 4.018728
16 H 2.813321 2.807994 3.883252 2.517679 3.304827
6 7 8 9 10
6 H 0.000000
7 C 3.444267 0.000000
8 C 4.081319 1.316805 0.000000
9 H 4.195509 1.076505 2.064542 0.000000
10 H 5.118328 2.089361 1.073420 2.398656 0.000000
11 H 3.883252 2.090925 1.072111 3.033913 1.825611
12 C 2.113136 3.507306 3.611167 4.515849 4.647507
13 C 3.309699 3.611167 3.485605 4.600654 4.408663
14 H 2.356219 4.515849 4.600654 5.515076 5.623371
15 H 4.166302 4.647507 4.408663 5.623371 5.248148
16 H 3.731181 2.985435 2.800663 3.897787 3.633186
11 12 13 14 15
11 H 0.000000
12 C 2.985435 0.000000
13 C 2.800663 1.316805 0.000000
14 H 3.897787 1.076505 2.064542 0.000000
15 H 3.633186 2.089361 1.073420 2.398656 0.000000
16 H 2.300440 2.090925 1.072111 3.033913 1.825611
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.495264 0.598418 1.003901
2 6 0 0.495264 -0.598418 1.003901
3 1 0 -0.518769 1.007027 2.008679
4 1 0 -1.496541 0.230927 0.799116
5 1 0 1.496541 -0.230927 0.799116
6 1 0 0.518769 -1.007027 2.008679
7 6 0 -0.178508 1.744544 0.057876
8 6 0 0.495264 1.670950 -1.071102
9 1 0 -0.569968 2.697990 0.368621
10 1 0 0.666876 2.537921 -1.680316
11 1 0 0.879932 0.740760 -1.440154
12 6 0 0.178508 -1.744544 0.057876
13 6 0 -0.495264 -1.670950 -1.071102
14 1 0 0.569968 -2.697990 0.368621
15 1 0 -0.666876 -2.537921 -1.680316
16 1 0 -0.879932 -0.740760 -1.440154
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4987554 2.5235310 2.0127103
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 222.3068406164 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.684221376 A.U. after 11 cycles
Convg = 0.1893D-08 -V/T = 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000325923 0.000785297 0.000863883
2 6 0.000316291 -0.000022896 -0.001169892
3 1 -0.000324984 0.000049892 0.000042521
4 1 -0.000235802 -0.000266296 -0.000172479
5 1 -0.000120560 -0.000156758 0.000342282
6 1 0.000108005 -0.000307476 0.000060867
7 6 0.001605233 -0.000466299 -0.000076234
8 6 0.000603371 -0.001350538 -0.000329322
9 1 0.000042451 -0.000008232 -0.000263229
10 1 -0.000138454 -0.000131891 -0.000012320
11 1 -0.000678707 0.001420265 0.002543780
12 6 -0.000779856 0.001446141 -0.000317050
13 6 -0.001242886 0.000591342 0.000634045
14 1 0.000077491 0.000150621 0.000206078
15 1 -0.000080907 -0.000128523 0.000116844
16 1 0.000523391 -0.001604648 -0.002469773
-------------------------------------------------------------------
Cartesian Forces: Max 0.002543780 RMS 0.000813643
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001988375 RMS 0.000487879
Search for a local minimum.
Step number 14 out of a maximum of 99
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 12 13 14
DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00
SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6006D+00 7.5197D-01
Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583
Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895
Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846
Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194
Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311
Eigenvalues --- 0.22562 0.27099 0.27860 0.28374 0.31601
Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612
Eigenvalues --- 0.50886 0.70833
En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10
RFO step: Lambda=-1.42011258D-04.
Matrix for removal 2 Erem= -231.682633892744 Crem= 0.000D+00
DidBck=F Rises=F En-DIIS coefs: 0.83323 0.00000 0.00000 0.00000 0.16677
Point # 5 is marked for removal
RFO step: Lambda=-1.45441479D-03 EMin= 1.66468743D-03
Iteration 1 RMS(Cart)= 0.05496014 RMS(Int)= 0.00294049
Iteration 2 RMS(Cart)= 0.00391093 RMS(Int)= 0.00123702
Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123700
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123700
ClnCor: largest displacement from symmetrization is 1.73D-09 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921
R2 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322
R3 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427
R4 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809
R5 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427
R6 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322
R7 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809
R8 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015
R9 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296
R10 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818
R11 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924
R12 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370
R13 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370
R14 4.34720 0.00199 -0.09569 0.32534 0.23064 4.57784
R15 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015
R16 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296
R17 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818
R18 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924
A1 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332
A2 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895
A3 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156
A4 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054
A5 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251
A6 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712
A7 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895
A8 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332
A9 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156
A10 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054
A11 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712
A12 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251
A13 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120
A14 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593
A15 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604
A16 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946
A17 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307
A18 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620
A19 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993
A20 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566
A21 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225
A22 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120
A23 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593
A24 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604
A25 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620
A26 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566
A27 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946
A28 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307
A29 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993
A30 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225
D1 -1.53494 0.00010 0.02725 0.03782 0.06490 -1.47004
D2 0.47348 0.00018 0.02480 0.03182 0.05673 0.53021
D3 2.57797 0.00011 0.02264 0.03227 0.05605 2.63402
D4 2.73982 0.00001 0.02969 0.04381 0.07308 2.81290
D5 -1.53494 0.00010 0.02725 0.03782 0.06490 -1.47004
D6 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377
D7 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377
D8 2.57797 0.00011 0.02264 0.03227 0.05605 2.63402
D9 -1.60073 0.00004 0.02049 0.03271 0.05537 -1.54536
D10 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479
D11 -2.68047 -0.00007 0.00036 -0.08899 -0.09002 -2.77049
D12 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903
D13 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66625
D14 -1.69500 -0.00027 -0.00818 -0.11290 -0.12026 -1.81526
D15 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265
D16 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479
D17 -2.68047 -0.00007 0.00036 -0.08899 -0.09002 -2.77049
D18 -1.69500 -0.00027 -0.00818 -0.11290 -0.12026 -1.81526
D19 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265
D20 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903
D21 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66625
D22 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447
D23 0.02009 -0.00017 0.01270 0.02707 0.03914 0.05923
D24 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088
D25 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051
D26 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897
D27 -2.43936 0.00070 -0.00408 0.08805 0.08204 -2.35732
D28 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227
D29 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929
D30 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878
D31 2.45726 0.00033 0.00539 -0.07766 -0.07416 2.38310
D32 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878
D33 2.45726 0.00033 0.00539 -0.07766 -0.07416 2.38310
D34 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088
D35 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447
D36 0.02009 -0.00017 0.01270 0.02707 0.03914 0.05923
D37 -2.43936 0.00070 -0.00408 0.08805 0.08204 -2.35732
D38 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051
D39 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897
D40 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227
D41 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929
Item Value Threshold Converged?
Maximum Force 0.001988 0.000450 NO
RMS Force 0.000488 0.000300 NO
Maximum Displacement 0.214704 0.001800 NO
RMS Displacement 0.057356 0.001200 NO
Predicted change in Energy=-8.910988D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.524837 -0.398433 -0.325653
2 6 0 1.426971 -0.663750 0.906615
3 1 0 -0.424326 -0.895393 -0.144975
4 1 0 0.955503 -0.882161 -1.198730
5 1 0 1.202972 0.065321 1.681216
6 1 0 1.143207 -1.630454 1.313415
7 6 0 0.219318 1.051098 -0.655826
8 6 0 0.918106 2.099562 -0.270046
9 1 0 -0.660788 1.193013 -1.258000
10 1 0 0.632165 3.100815 -0.530098
11 1 0 1.826614 1.984242 0.290688
12 6 0 2.925508 -0.696999 0.668327
13 6 0 3.561627 -0.160734 -0.353525
14 1 0 3.483424 -1.221399 1.424021
15 1 0 4.626373 -0.237434 -0.464565
16 1 0 3.035786 0.408866 -1.096595
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.550072 0.000000
3 H 1.086520 2.141682 0.000000
4 H 1.087073 2.168516 1.736232 0.000000
5 H 2.168516 1.087073 2.627936 3.041883 0.000000
6 H 2.141682 1.086520 2.263709 2.627936 1.736232
7 C 1.517728 2.615407 2.112836 2.138739 2.720496
8 C 2.529375 3.046206 3.284437 3.123224 2.833145
9 H 2.192643 3.534384 2.378272 2.631019 3.658454
10 H 3.506858 4.107044 4.151405 4.051631 3.798678
11 H 2.784177 2.747898 3.680874 3.345664 2.450460
12 C 2.615407 1.517728 3.452855 2.720496 2.138739
13 C 3.046206 2.529375 4.058453 2.833145 3.123224
14 H 3.534384 2.192643 4.223570 3.658454 2.631019
15 H 4.107044 3.506858 5.103392 3.798678 4.051631
16 H 2.747898 2.784177 3.818252 2.450460 3.345664
6 7 8 9 10
6 H 0.000000
7 C 3.452855 0.000000
8 C 4.058453 1.317729 0.000000
9 H 4.223570 1.075798 2.071423 0.000000
10 H 5.103392 2.094657 1.073264 2.416873 0.000000
11 H 3.818252 2.085677 1.073829 3.035070 1.829517
12 C 2.112836 3.483201 3.568047 4.488251 4.595545
13 C 3.284437 3.568047 3.479097 4.525429 4.387554
14 H 2.378272 4.488251 4.525429 5.495191 5.534419
15 H 4.151405 4.595545 4.387554 5.534419 5.205949
16 H 3.680874 2.922196 2.833056 3.782274 3.653068
11 12 13 14 15
11 H 0.000000
12 C 2.922196 0.000000
13 C 2.833056 1.317729 0.000000
14 H 3.782274 1.075798 2.071423 0.000000
15 H 3.653068 2.094657 1.073264 2.416873 0.000000
16 H 2.422491 2.085677 1.073829 3.035070 1.829517
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.506238 0.586860 1.002009
2 6 0 0.506238 -0.586860 1.002009
3 1 0 -0.511911 1.009476 2.002953
4 1 0 -1.507852 0.199114 0.834228
5 1 0 1.507852 -0.199114 0.834228
6 1 0 0.511911 -1.009476 2.002953
7 6 0 -0.240926 1.724856 0.033467
8 6 0 0.506238 1.664257 -1.050268
9 1 0 -0.721298 2.651228 0.295035
10 1 0 0.661672 2.517472 -1.682534
11 1 0 0.958133 0.741010 -1.360933
12 6 0 0.240926 -1.724856 0.033467
13 6 0 -0.506238 -1.664257 -1.050268
14 1 0 0.721298 -2.651228 0.295035
15 1 0 -0.661672 -2.517472 -1.682534
16 1 0 -0.958133 -0.741010 -1.360933
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4783630 2.5407035 2.0538495
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 222.8118115984 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.685262639 A.U. after 12 cycles
Convg = 0.3527D-08 -V/T = 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000643110 -0.000874692 -0.000552042
2 6 -0.000432962 -0.000402760 0.001064779
3 1 -0.000156440 0.000794785 -0.000214336
4 1 0.000189435 -0.000195965 0.000519293
5 1 -0.000409923 -0.000065785 -0.000414233
6 1 0.000831018 0.000006037 -0.000107094
7 6 0.002568108 0.000793670 0.002543667
8 6 0.001744500 -0.003129245 -0.001483664
9 1 -0.000425774 0.000566502 -0.000131171
10 1 -0.000116296 -0.000329924 -0.000455267
11 1 -0.002055081 0.002514817 0.002441950
12 6 -0.000824582 0.001276147 -0.003374440
13 6 -0.002702955 0.001991421 0.001940359
14 1 0.000660376 -0.000287996 0.000019386
15 1 -0.000104489 0.000067821 0.000560468
16 1 0.001878173 -0.002724832 -0.002357655
-------------------------------------------------------------------
Cartesian Forces: Max 0.003374440 RMS 0.001423338
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002639751 RMS 0.000744096
Search for a local minimum.
Step number 15 out of a maximum of 99
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 14 15
DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00
SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6006D+00 1.8025D+00
Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599
Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212
Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904
Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013
Eigenvalues --- 0.15335 0.15734 0.16000 0.16936 0.18741
Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400
Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383
Eigenvalues --- 0.50803 0.71551
En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11
RFO step: Lambda=-1.55667160D-04.
Matrix for removal 2 Erem= -231.683207870779 Crem= 0.000D+00
DidBck=F Rises=F En-DIIS coefs: 0.99735 0.00000 0.00000 0.00000 0.00265
Point # 5 is marked for removal
RFO step: Lambda=-1.13572254D-03 EMin= 1.15595518D-03
Iteration 1 RMS(Cart)= 0.05003083 RMS(Int)= 0.00979307
Iteration 2 RMS(Cart)= 0.00909203 RMS(Int)= 0.00131260
Iteration 3 RMS(Cart)= 0.00006932 RMS(Int)= 0.00131134
Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131134
ClnCor: largest displacement from symmetrization is 4.73D-09 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222
R2 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449
R3 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479
R4 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871
R5 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479
R6 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449
R7 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871
R8 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114
R9 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314
R10 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761
R11 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789
R12 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897
R13 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897
R14 4.57784 0.00264 -0.00173 0.32827 0.32657 4.90441
R15 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114
R16 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314
R17 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761
R18 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789
A1 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430
A2 1.90895 0.00001 -0.00001 0.00018 0.00033 1.90928
A3 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040
A4 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801
A5 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344
A6 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837
A7 1.90895 0.00001 -0.00001 0.00018 0.00033 1.90928
A8 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430
A9 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040
A10 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801
A11 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837
A12 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344
A13 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894
A14 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500
A15 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915
A16 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235
A17 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461
A18 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752
A19 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559
A20 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624
A21 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793
A22 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894
A23 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500
A24 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915
A25 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752
A26 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624
A27 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235
A28 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461
A29 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559
A30 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793
D1 -1.47004 0.00031 0.00008 0.05570 0.05550 -1.41454
D2 0.53021 0.00067 0.00009 0.05307 0.05321 0.58342
D3 2.63402 0.00064 0.00007 0.05336 0.05440 2.68842
D4 2.81290 -0.00005 0.00007 0.05834 0.05778 2.87068
D5 -1.47004 0.00031 0.00008 0.05570 0.05550 -1.41454
D6 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046
D7 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046
D8 2.63402 0.00064 0.00007 0.05336 0.05440 2.68842
D9 -1.54536 0.00061 0.00005 0.05365 0.05560 -1.48976
D10 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607
D11 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86117
D12 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153
D13 -0.66625 0.00015 0.00031 -0.08899 -0.08946 -0.75571
D14 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461
D15 1.33265 0.00041 0.00032 -0.09124 -0.09131 1.24134
D16 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607
D17 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86117
D18 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461
D19 1.33265 0.00041 0.00032 -0.09124 -0.09131 1.24134
D20 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153
D21 -0.66625 0.00015 0.00031 -0.08899 -0.08946 -0.75571
D22 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433
D23 0.05923 -0.00077 -0.00001 0.00869 0.00730 0.06654
D24 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87651
D25 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220
D26 -3.08897 -0.00065 0.00000 -0.00073 -0.00115 -3.09012
D27 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014
D28 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546
D29 -2.43929 0.00002 -0.00033 0.06376 0.06053 -2.37876
D30 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189
D31 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910
D32 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189
D33 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910
D34 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87651
D35 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433
D36 0.05923 -0.00077 -0.00001 0.00869 0.00730 0.06654
D37 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014
D38 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220
D39 -3.08897 -0.00065 0.00000 -0.00073 -0.00115 -3.09012
D40 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546
D41 -2.43929 0.00002 -0.00033 0.06376 0.06053 -2.37876
Item Value Threshold Converged?
Maximum Force 0.002640 0.000450 NO
RMS Force 0.000744 0.000300 NO
Maximum Displacement 0.225882 0.001800 NO
RMS Displacement 0.056435 0.001200 NO
Predicted change in Energy=-7.803949D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.526390 -0.397849 -0.324337
2 6 0 1.426647 -0.662876 0.904713
3 1 0 -0.433135 -0.871643 -0.132484
4 1 0 0.940931 -0.905781 -1.191796
5 1 0 1.182712 0.047589 1.690881
6 1 0 1.162207 -1.642106 1.296068
7 6 0 0.252282 1.053513 -0.674925
8 6 0 0.916482 2.098498 -0.222553
9 1 0 -0.575670 1.198078 -1.346591
10 1 0 0.653904 3.103134 -0.492756
11 1 0 1.773408 1.968714 0.410220
12 6 0 2.926629 -0.658948 0.671184
13 6 0 3.543893 -0.182651 -0.391794
14 1 0 3.499463 -1.106376 1.464411
15 1 0 4.609716 -0.233720 -0.504329
16 1 0 2.991436 0.308581 -1.169643
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.546372 0.000000
3 H 1.087188 2.139661 0.000000
4 H 1.087347 2.165704 1.735329 0.000000
5 H 2.165704 1.087347 2.603959 3.045850 0.000000
6 H 2.139661 1.087188 2.275849 2.603959 1.735329
7 C 1.518058 2.611586 2.114300 2.140146 2.733975
8 C 2.528691 3.025919 3.263635 3.156853 2.817505
9 H 2.192378 3.541298 2.403771 2.598127 3.693476
10 H 3.507350 4.090584 4.136459 4.079514 3.792659
11 H 2.774031 2.700007 3.637443 3.394436 2.383220
12 C 2.611586 1.518058 3.461089 2.733975 2.140146
13 C 3.025919 2.528691 4.044590 2.817505 3.156853
14 H 3.541298 2.192378 4.250941 3.693476 2.598127
15 H 4.090584 3.507350 5.096622 3.792659 4.079514
16 H 2.700007 2.774031 3.767800 2.383220 3.394436
6 7 8 9 10
6 H 0.000000
7 C 3.461089 0.000000
8 C 4.044590 1.318255 0.000000
9 H 4.250941 1.075890 2.073822 0.000000
10 H 5.096622 2.096528 1.072963 2.422834 0.000000
11 H 3.767800 2.080615 1.073111 3.032892 1.831819
12 C 2.114300 3.449154 3.527459 4.448153 4.546790
13 C 3.263635 3.527459 3.483615 4.448467 4.377055
14 H 2.403771 4.448153 4.448467 5.460673 5.444968
15 H 4.136459 4.546790 4.377055 5.444968 5.175246
16 H 3.637443 2.881429 2.899347 3.680593 3.705638
11 12 13 14 15
11 H 0.000000
12 C 2.881429 0.000000
13 C 2.899347 1.318255 0.000000
14 H 3.680593 1.075890 2.073822 0.000000
15 H 3.705638 2.096528 1.072963 2.422834 0.000000
16 H 2.595303 2.080615 1.073111 3.032892 1.831819
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.293859 0.715167 1.003828
2 6 0 0.293859 -0.715167 1.003828
3 1 0 -0.141365 1.129109 1.997496
4 1 0 -1.371081 0.662900 0.865323
5 1 0 1.371081 -0.662900 0.865323
6 1 0 0.141365 -1.129109 1.997496
7 6 0 0.293859 1.699357 0.008611
8 6 0 1.043835 1.394382 -1.031736
9 1 0 0.063147 2.729606 0.215727
10 1 0 1.448461 2.144237 -1.683844
11 1 0 1.243939 0.369479 -1.278917
12 6 0 -0.293859 -1.699357 0.008611
13 6 0 -1.043835 -1.394382 -1.031736
14 1 0 -0.063147 -2.729606 0.215727
15 1 0 -1.448461 -2.144237 -1.683844
16 1 0 -1.243939 -0.369479 -1.278917
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4388442 2.5557417 2.0917777
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.1916070278 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.686189365 A.U. after 13 cycles
Convg = 0.2532D-08 -V/T = 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000861877 -0.000693723 -0.001086373
2 6 -0.000024029 -0.000357974 0.001508498
3 1 -0.000155055 0.001051662 -0.000193900
4 1 0.000115157 0.000043382 0.000517470
5 1 -0.000175780 -0.000115350 -0.000488584
6 1 0.001054639 0.000016274 -0.000234743
7 6 0.002239338 0.001055691 0.002770805
8 6 0.001069989 -0.004943826 -0.001559110
9 1 -0.000482136 0.000603233 -0.000056953
10 1 0.000078985 -0.000268577 -0.000574731
11 1 -0.001331850 0.003324500 0.002023637
12 6 -0.000591355 0.000900702 -0.003556053
13 6 -0.004147075 0.001290882 0.003025312
14 1 0.000680232 -0.000368064 -0.000037438
15 1 -0.000053192 0.000299196 0.000562441
16 1 0.002584009 -0.001838007 -0.002620279
-------------------------------------------------------------------
Cartesian Forces: Max 0.004943826 RMS 0.001627984
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002823595 RMS 0.000795076
Search for a local minimum.
Step number 16 out of a maximum of 99
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 15 16
DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00
SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6006D+00 1.8712D+00
Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611
Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481
Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704
Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595
Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280
Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32940
Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49807
Eigenvalues --- 0.50943 0.69446
En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12
RFO step: Lambda=-1.69649362D-04.
EnCoef did 100 forward-backward iterations
Matrix for removal 3 Erem= -231.684221375843 Crem= 0.000D+00
DidBck=F Rises=F En-DIIS coefs: 0.91461 0.00000 0.00000 0.00149 0.08391
Point # 5 is marked for removal
RFO step: Lambda=-1.06653472D-03 EMin= 8.84860459D-04
Iteration 1 RMS(Cart)= 0.03405333 RMS(Int)= 0.00765143
Iteration 2 RMS(Cart)= 0.00669012 RMS(Int)= 0.00046347
Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046216
Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046216
ClnCor: largest displacement from symmetrization is 2.62D-09 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842
R2 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432
R3 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392
R4 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676
R5 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392
R6 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432
R7 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676
R8 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824
R9 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454
R10 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718
R11 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462
R12 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801
R13 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801
R14 4.90441 0.00240 -0.06980 0.36597 0.29590 5.20031
R15 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824
R16 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454
R17 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718
R18 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462
A1 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018
A2 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908
A3 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670
A4 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006
A5 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964
A6 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874
A7 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908
A8 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018
A9 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670
A10 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006
A11 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874
A12 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964
A13 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726
A14 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247
A15 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328
A16 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645
A17 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308
A18 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674
A19 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343
A20 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854
A21 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457
A22 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726
A23 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247
A24 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328
A25 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674
A26 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854
A27 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645
A28 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308
A29 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343
A30 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457
D1 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545
D2 0.58342 0.00080 -0.00702 0.06155 0.05452 0.63794
D3 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007
D4 2.87068 -0.00017 -0.00924 0.05284 0.04366 2.91434
D5 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545
D6 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668
D7 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668
D8 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007
D9 -1.48976 0.00069 -0.00778 0.05748 0.04878 -1.44098
D10 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840
D11 -2.86117 -0.00023 0.01908 -0.08074 -0.06123 -2.92239
D12 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612
D13 -0.75571 0.00014 0.01925 -0.07839 -0.05896 -0.81467
D14 -1.91461 0.00045 0.02258 -0.08697 -0.06482 -1.97943
D15 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296
D16 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840
D17 -2.86117 -0.00023 0.01908 -0.08074 -0.06123 -2.92239
D18 -1.91461 0.00045 0.02258 -0.08697 -0.06482 -1.97943
D19 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296
D20 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612
D21 -0.75571 0.00014 0.01925 -0.07839 -0.05896 -0.81467
D22 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010
D23 0.06654 -0.00092 -0.00439 -0.00691 -0.01117 0.05536
D24 0.87651 0.00037 -0.02020 0.07483 0.05595 0.93247
D25 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971
D26 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801
D27 -2.28014 0.00055 -0.01772 0.06617 0.04924 -2.23090
D28 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735
D29 -2.37876 -0.00022 -0.01503 0.04203 0.02729 -2.35147
D30 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652
D31 2.31910 0.00101 0.01601 -0.03561 -0.01942 2.29968
D32 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652
D33 2.31910 0.00101 0.01601 -0.03561 -0.01942 2.29968
D34 0.87651 0.00037 -0.02020 0.07483 0.05595 0.93247
D35 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010
D36 0.06654 -0.00092 -0.00439 -0.00691 -0.01117 0.05536
D37 -2.28014 0.00055 -0.01772 0.06617 0.04924 -2.23090
D38 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971
D39 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801
D40 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735
D41 -2.37876 -0.00022 -0.01503 0.04203 0.02729 -2.35147
Item Value Threshold Converged?
Maximum Force 0.002824 0.000450 NO
RMS Force 0.000795 0.000300 NO
Maximum Displacement 0.156379 0.001800 NO
RMS Displacement 0.038696 0.001200 NO
Predicted change in Energy=-6.364344D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.522399 -0.399063 -0.320400
2 6 0 1.425093 -0.668245 0.903418
3 1 0 -0.448165 -0.846094 -0.120511
4 1 0 0.921262 -0.923101 -1.185047
5 1 0 1.169421 0.025781 1.699836
6 1 0 1.184516 -1.659013 1.280626
7 6 0 0.278999 1.054190 -0.681205
8 6 0 0.916537 2.098629 -0.194952
9 1 0 -0.513237 1.204369 -1.394609
10 1 0 0.663481 3.100536 -0.482892
11 1 0 1.729186 1.979383 0.492972
12 6 0 2.923060 -0.632146 0.666434
13 6 0 3.534021 -0.194437 -0.414716
14 1 0 3.507416 -1.029107 1.478891
15 1 0 4.601500 -0.229507 -0.514841
16 1 0 2.981806 0.233982 -1.226735
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.544360 0.000000
3 H 1.087100 2.142232 0.000000
4 H 1.086886 2.163443 1.736231 0.000000
5 H 2.163443 1.086886 2.586583 3.047049 0.000000
6 H 2.142232 1.087100 2.299928 2.586583 1.736231
7 C 1.517026 2.606021 2.110503 2.139168 2.742232
8 C 2.531709 3.020040 3.246436 3.179805 2.819729
9 H 2.190310 3.541854 2.414945 2.574457 3.714296
10 H 3.506210 4.087251 4.116184 4.092570 3.804523
11 H 2.788354 2.696456 3.619467 3.448609 2.363561
12 C 2.606021 1.517026 3.468460 2.742232 2.139168
13 C 3.020040 2.531709 4.045864 2.819729 3.179805
14 H 3.541854 2.190310 4.270621 3.714296 2.574457
15 H 4.087251 3.506210 5.102429 3.804523 4.092570
16 H 2.696456 2.788354 3.762312 2.363561 3.448609
6 7 8 9 10
6 H 0.000000
7 C 3.468460 0.000000
8 C 4.045864 1.316719 0.000000
9 H 4.270621 1.076632 2.069572 0.000000
10 H 5.102429 2.091575 1.072737 2.410673 0.000000
11 H 3.762312 2.082719 1.071382 3.031842 1.828940
12 C 2.110503 3.413345 3.496464 4.407814 4.512158
13 C 3.246436 3.496464 3.486786 4.392851 4.370526
14 H 2.414945 4.407814 4.392851 5.423197 5.384284
15 H 4.116184 4.512158 4.370526 5.384284 5.157344
16 H 3.619467 2.876719 2.967629 3.631137 3.760993
11 12 13 14 15
11 H 0.000000
12 C 2.876719 0.000000
13 C 2.967629 1.316719 0.000000
14 H 3.631137 1.076632 2.069572 0.000000
15 H 3.760993 2.091575 1.072737 2.410673 0.000000
16 H 2.751885 2.082719 1.071382 3.031842 1.828940
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.287849 0.716523 1.009704
2 6 0 0.287849 -0.716523 1.009704
3 1 0 -0.109920 1.144698 1.992960
4 1 0 -1.367562 0.671492 0.893455
5 1 0 1.367562 -0.671492 0.893455
6 1 0 0.109920 -1.144698 1.992960
7 6 0 0.287849 1.682223 -0.008807
8 6 0 1.070547 1.375990 -1.022392
9 1 0 0.021002 2.711517 0.159958
10 1 0 1.459634 2.125798 -1.683575
11 1 0 1.328589 0.357869 -1.233824
12 6 0 -0.287849 -1.682223 -0.008807
13 6 0 -1.070547 -1.375990 -1.022392
14 1 0 -0.021002 -2.711517 0.159958
15 1 0 -1.459634 -2.125798 -1.683575
16 1 0 -1.328589 -0.357869 -1.233824
---------------------------------------------------------------------
Rotational constants (GHZ): 5.3958260 2.5713037 2.1155033
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.4400977691 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.686984396 A.U. after 10 cycles
Convg = 0.5913D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000481450 0.000047096 -0.000296640
2 6 0.000265854 -0.000303040 0.000399370
3 1 -0.000020640 0.000293646 0.000113740
4 1 0.000021090 -0.000033014 0.000201598
5 1 -0.000107695 -0.000069800 -0.000160331
6 1 0.000228324 -0.000047095 -0.000212699
7 6 0.000447667 0.000196431 0.001101997
8 6 0.000293679 -0.003252439 -0.000526262
9 1 -0.000019344 0.000240428 -0.000169759
10 1 0.000278316 0.000111855 -0.000518109
11 1 0.000106533 0.002489352 0.001639484
12 6 -0.000329498 -0.000056147 -0.001158304
13 6 -0.002809787 0.000265456 0.001725163
14 1 0.000282561 0.000072049 0.000044338
15 1 0.000220841 0.000480716 0.000280265
16 1 0.001623549 -0.000435495 -0.002463852
-------------------------------------------------------------------
Cartesian Forces: Max 0.003252439 RMS 0.000961775
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001568756 RMS 0.000443668
Search for a local minimum.
Step number 17 out of a maximum of 99
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 16 17
DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00
SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6006D+00 1.4576D+00
Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614
Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514
Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07941
Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579
Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 0.19726
Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319
Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354
Eigenvalues --- 0.51000 0.67546
En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13
RFO step: Lambda=-9.54129325D-05.
Matrix for removal 2 Erem= -231.684221375843 Crem= 0.000D+00
DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999
Point # 5 is marked for removal
RFO step: Lambda=-8.27001269D-04 EMin= 8.97728245D-04
Iteration 1 RMS(Cart)= 0.03940319 RMS(Int)= 0.00928946
Iteration 2 RMS(Cart)= 0.00826374 RMS(Int)= 0.00047555
Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047351
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047351
ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116
R2 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468
R3 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318
R4 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333
R5 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318
R6 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468
R7 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333
R8 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648
R9 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580
R10 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803
R11 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462
R12 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589
R13 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589
R14 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661
R15 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648
R16 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580
R17 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803
R18 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462
A1 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487
A2 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755
A3 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157
A4 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206
A5 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025
A6 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888
A7 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755
A8 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487
A9 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157
A10 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206
A11 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888
A12 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025
A13 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645
A14 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997
A15 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657
A16 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651
A17 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020
A18 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579
A19 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641
A20 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686
A21 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758
A22 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645
A23 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997
A24 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657
A25 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579
A26 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686
A27 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651
A28 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020
A29 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641
A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758
D1 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586
D2 0.63794 0.00023 -0.00350 0.06712 0.06368 0.70162
D3 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473
D4 2.91434 0.00000 -0.00392 0.05966 0.05551 2.96985
D5 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586
D6 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725
D7 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725
D8 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473
D9 -1.44098 0.00046 -0.00340 0.06905 0.06564 -1.37535
D10 0.19840 -0.00004 0.00633 -0.08442 -0.07846 0.11994
D11 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988
D12 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084
D13 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897
D14 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198
D15 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139
D16 0.19840 -0.00004 0.00633 -0.08442 -0.07846 0.11994
D17 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988
D18 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198
D19 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139
D20 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084
D21 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897
D22 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935
D23 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464
D24 0.93247 0.00041 -0.00570 0.07060 0.06489 0.99736
D25 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951
D26 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969
D27 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697
D28 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80762
D29 -2.35147 -0.00007 -0.00373 0.03400 0.02935 -2.32212
D30 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455
D31 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597
D32 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455
D33 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597
D34 0.93247 0.00041 -0.00570 0.07060 0.06489 0.99736
D35 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935
D36 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464
D37 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697
D38 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951
D39 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969
D40 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80762
D41 -2.35147 -0.00007 -0.00373 0.03400 0.02935 -2.32212
Item Value Threshold Converged?
Maximum Force 0.001569 0.000450 NO
RMS Force 0.000444 0.000300 NO
Maximum Displacement 0.179445 0.001800 NO
RMS Displacement 0.044848 0.001200 NO
Predicted change in Energy=-5.265428D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.513744 -0.402712 -0.312363
2 6 0 1.420991 -0.679740 0.901459
3 1 0 -0.468148 -0.818460 -0.099663
4 1 0 0.891151 -0.946220 -1.174124
5 1 0 1.151919 -0.007622 1.711600
6 1 0 1.206690 -1.684045 1.258734
7 6 0 0.312056 1.052140 -0.684628
8 6 0 0.923744 2.094586 -0.164591
9 1 0 -0.432981 1.210574 -1.446461
10 1 0 0.687537 3.093118 -0.479022
11 1 0 1.686090 1.992807 0.581287
12 6 0 2.914472 -0.601048 0.658198
13 6 0 3.517666 -0.201254 -0.440718
14 1 0 3.512377 -0.934149 1.490139
15 1 0 4.587614 -0.210016 -0.523556
16 1 0 2.972374 0.158199 -1.290020
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540521 0.000000
3 H 1.087290 2.142507 0.000000
4 H 1.086494 2.158654 1.737378 0.000000
5 H 2.158654 1.086494 2.561786 3.045713 0.000000
6 H 2.142507 1.087290 2.323696 2.561786 1.737378
7 C 1.515208 2.597079 2.109513 2.137382 2.751431
8 C 2.535041 3.013404 3.229151 3.204173 2.826913
9 H 2.187501 3.538818 2.435586 2.545438 3.737548
10 H 3.504113 4.083889 4.096335 4.103764 3.824797
11 H 2.812741 2.704680 3.606612 3.514438 2.358954
12 C 2.597079 1.515208 3.473289 2.751431 2.137382
13 C 3.013404 2.535041 4.047712 2.826913 3.204173
14 H 3.538818 2.187501 4.287823 3.737548 2.545438
15 H 4.083889 3.504113 5.109854 3.824797 4.103764
16 H 2.704680 2.812741 3.769350 2.358954 3.514438
6 7 8 9 10
6 H 0.000000
7 C 3.473289 0.000000
8 C 4.047712 1.315787 0.000000
9 H 4.287823 1.077298 2.065278 0.000000
10 H 5.109854 2.085390 1.073186 2.394884 0.000000
11 H 3.769350 2.091737 1.071384 3.035475 1.825390
12 C 2.109513 3.362853 3.450569 4.349369 4.460872
13 C 3.229151 3.450569 3.474990 4.314208 4.343269
14 H 2.435586 4.349369 4.314208 5.365567 5.298698
15 H 4.096335 4.460872 4.343269 5.298698 5.111094
16 H 3.606612 2.871049 3.035303 3.567690 3.806829
11 12 13 14 15
11 H 0.000000
12 C 2.871049 0.000000
13 C 3.035303 1.315787 0.000000
14 H 3.567690 1.077298 2.065278 0.000000
15 H 3.806829 2.085390 1.073186 2.394884 0.000000
16 H 2.919264 2.091737 1.071384 3.035475 1.825390
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.279282 0.717846 1.020513
2 6 0 0.279282 -0.717846 1.020513
3 1 0 -0.069878 1.159745 1.991633
4 1 0 -1.361616 0.681978 0.932562
5 1 0 1.361616 -0.681978 0.932562
6 1 0 0.069878 -1.159745 1.991633
7 6 0 0.279282 1.658070 -0.028220
8 6 0 1.093880 1.349932 -1.014513
9 1 0 -0.031602 2.682597 0.091229
10 1 0 1.457492 2.099175 -1.691379
11 1 0 1.418464 0.344219 -1.190726
12 6 0 -0.279282 -1.658070 -0.028220
13 6 0 -1.093880 -1.349932 -1.014513
14 1 0 0.031602 -2.682597 0.091229
15 1 0 -1.457492 -2.099175 -1.691379
16 1 0 -1.418464 -0.344219 -1.190726
---------------------------------------------------------------------
Rotational constants (GHZ): 5.3269867 2.6063069 2.1483337
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.8146698978 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687543143 A.U. after 11 cycles
Convg = 0.2790D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000148894 0.000232150 0.000060863
2 6 0.000223013 -0.000144161 -0.000096179
3 1 0.000044923 -0.000056080 0.000113201
4 1 -0.000166584 0.000004044 -0.000216703
5 1 0.000122185 -0.000056752 0.000237859
6 1 -0.000102268 -0.000011997 -0.000085876
7 6 -0.000528652 -0.000220833 -0.000408545
8 6 -0.000424997 -0.000802444 0.000300277
9 1 0.000209470 0.000020636 -0.000009719
10 1 0.000508916 0.000194144 -0.000263033
11 1 0.000220761 0.000955038 0.000639257
12 6 0.000076403 -0.000316052 0.000624037
13 6 -0.000728636 -0.000567085 0.000249418
14 1 -0.000028463 0.000194245 -0.000076529
15 1 0.000147085 0.000584624 -0.000049545
16 1 0.000575739 -0.000009477 -0.001018781
-------------------------------------------------------------------
Cartesian Forces: Max 0.001018781 RMS 0.000374281
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000497476 RMS 0.000196099
Search for a local minimum.
Step number 18 out of a maximum of 99
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 17 18
DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00
SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6006D+00 1.6151D+00
Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617
Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917
Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884
Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550
Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230
Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385
Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928
Eigenvalues --- 0.51053 0.67629
En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14
RFO step: Lambda=-1.71708655D-05.
DidBck=F Rises=F RFO-DIIS coefs: 1.68003 -0.68589 0.02863 0.28790 -0.31067
Iteration 1 RMS(Cart)= 0.04889523 RMS(Int)= 0.00935925
Iteration 2 RMS(Cart)= 0.00827237 RMS(Int)= 0.00373585
Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373562
Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373562
ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 12.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484
R2 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553
R3 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362
R4 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148
R5 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362
R6 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553
R7 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148
R8 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824
R9 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575
R10 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869
R11 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655
R12 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638
R13 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638
R14 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377
R15 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824
R16 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575
R17 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869
R18 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655
A1 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779
A2 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089
A3 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484
A4 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942
A5 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467
A6 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790
A7 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089
A8 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779
A9 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484
A10 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942
A11 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790
A12 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467
A13 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618
A14 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055
A15 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626
A16 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020
A17 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615
A18 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275
A19 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677
A20 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854
A21 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237
A22 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618
A23 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055
A24 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626
A25 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275
A26 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854
A27 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020
A28 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615
A29 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677
A30 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237
D1 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940
D2 0.70162 -0.00005 0.06182 0.00419 0.06666 0.76828
D3 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486
D4 2.96985 -0.00001 0.06151 0.00646 0.06625 3.03610
D5 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940
D6 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718
D7 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718
D8 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486
D9 -1.37535 0.00022 0.06282 0.00535 0.07360 -1.30175
D10 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568
D11 -2.99988 -0.00009 -0.08236 -0.00816 -0.09423 -3.09411
D12 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929
D13 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050
D14 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479
D15 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860
D16 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568
D17 -2.99988 -0.00009 -0.08236 -0.00816 -0.09423 -3.09411
D18 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479
D19 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860
D20 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929
D21 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050
D22 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189
D23 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236
D24 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840
D25 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695
D26 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198
D27 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09595
D28 0.80762 0.00000 0.04531 0.00492 0.04128 0.84889
D29 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055
D30 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966
D31 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878
D32 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966
D33 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878
D34 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840
D35 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189
D36 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236
D37 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09595
D38 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695
D39 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198
D40 0.80762 0.00000 0.04531 0.00492 0.04128 0.84889
D41 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055
Item Value Threshold Converged?
Maximum Force 0.000497 0.000450 NO
RMS Force 0.000196 0.000300 YES
Maximum Displacement 0.230887 0.001800 NO
RMS Displacement 0.054425 0.001200 NO
Predicted change in Energy=-1.001840D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.506490 -0.406038 -0.305553
2 6 0 1.417285 -0.689425 0.899873
3 1 0 -0.485683 -0.789708 -0.078458
4 1 0 0.856185 -0.971708 -1.165034
5 1 0 1.134119 -0.044776 1.727653
6 1 0 1.229151 -1.706949 1.235182
7 6 0 0.351617 1.049494 -0.693273
8 6 0 0.932654 2.086251 -0.126460
9 1 0 -0.328816 1.215805 -1.511727
10 1 0 0.731112 3.084764 -0.465340
11 1 0 1.632138 1.983058 0.679843
12 6 0 2.905665 -0.561892 0.652189
13 6 0 3.494225 -0.210169 -0.471925
14 1 0 3.515537 -0.811970 1.504265
15 1 0 4.564626 -0.177222 -0.547048
16 1 0 2.940991 0.066643 -1.347915
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.537175 0.000000
3 H 1.087742 2.142072 0.000000
4 H 1.086727 2.158323 1.736197 0.000000
5 H 2.158323 1.086727 2.537857 3.050260 0.000000
6 H 2.142072 1.087742 2.346835 2.537857 1.736197
7 C 1.514228 2.587973 2.112282 2.135979 2.769588
8 C 2.534798 2.998768 3.207043 3.230418 2.831890
9 H 2.187000 3.534768 2.470011 2.511899 3.771316
10 H 3.501669 4.071749 4.079436 4.118274 3.842610
11 H 2.818842 2.690119 3.570492 3.568798 2.336244
12 C 2.587973 1.514228 3.476634 2.769588 2.135979
13 C 2.998768 2.534798 4.041083 2.831890 3.230418
14 H 3.534768 2.187000 4.302937 3.771316 2.511899
15 H 4.071749 3.501669 5.108848 3.842610 4.118274
16 H 2.690119 2.818842 3.753259 2.336244 3.568798
6 7 8 9 10
6 H 0.000000
7 C 3.476634 0.000000
8 C 4.041083 1.316718 0.000000
9 H 4.302937 1.077272 2.065901 0.000000
10 H 5.108848 2.082857 1.073539 2.389849 0.000000
11 H 3.753259 2.096836 1.072405 3.039242 1.826759
12 C 2.112282 3.306054 3.392895 4.278388 4.390405
13 C 3.207043 3.392895 3.457535 4.210729 4.300166
14 H 2.470011 4.278388 4.210729 5.290286 5.178503
15 H 4.079436 4.390405 4.300166 5.178503 5.034188
16 H 3.570492 2.845946 3.099062 3.469732 3.843378
11 12 13 14 15
11 H 0.000000
12 C 2.845946 0.000000
13 C 3.099062 1.316718 0.000000
14 H 3.469732 1.077272 2.065901 0.000000
15 H 3.843378 2.082857 1.073539 2.389849 0.000000
16 H 3.081808 2.096836 1.072405 3.039242 1.826759
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.269581 0.719759 1.030340
2 6 0 0.269581 -0.719759 1.030340
3 1 0 -0.025776 1.173134 1.988563
4 1 0 -1.354792 0.700399 0.976329
5 1 0 1.354792 -0.700399 0.976329
6 1 0 0.025776 -1.173134 1.988563
7 6 0 0.269581 1.630897 -0.052258
8 6 0 1.124605 1.312974 -1.001787
9 1 0 -0.093594 2.643487 0.005026
10 1 0 1.463634 2.047813 -1.707163
11 1 0 1.507655 0.318375 -1.120519
12 6 0 -0.269581 -1.630897 -0.052258
13 6 0 -1.124605 -1.312974 -1.001787
14 1 0 0.093594 -2.643487 0.005026
15 1 0 -1.463634 -2.047813 -1.707163
16 1 0 -1.507655 -0.318375 -1.120519
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2520693 2.6514026 2.1950515
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 224.3228013876 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687636979 A.U. after 11 cycles
Convg = 0.3186D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000663265 0.000157148 -0.000166223
2 6 0.000361709 -0.000515138 0.000309911
3 1 0.000014755 0.000093593 0.000136464
4 1 0.000150723 0.000210261 0.000106071
5 1 0.000114637 0.000104759 -0.000232513
6 1 0.000031399 -0.000038801 -0.000158456
7 6 -0.000139286 0.000812791 0.000064570
8 6 -0.001461586 -0.001149700 -0.000461795
9 1 0.000040585 0.000160932 0.000139861
10 1 0.000690877 0.000225661 0.000339672
11 1 -0.000348618 0.000788630 -0.000522399
12 6 0.000742276 -0.000096955 -0.000351889
13 6 -0.000515693 -0.001197616 0.001403950
14 1 0.000084582 -0.000012341 -0.000199502
15 1 -0.000086316 0.000492040 -0.000627740
16 1 0.000983220 -0.000035267 0.000220017
-------------------------------------------------------------------
Cartesian Forces: Max 0.001461586 RMS 0.000526807
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000937525 RMS 0.000319258
Search for a local minimum.
Step number 19 out of a maximum of 99
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 18 19
DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01
SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6006D+00 1.7622D+00
Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631
Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118
Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334
Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511
Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330
Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33480
Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514
Eigenvalues --- 0.51164 0.67391
En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15
RFO step: Lambda=-2.54672685D-05.
DidBck=F Rises=F RFO-DIIS coefs: 0.46766 0.80730 -0.27002 0.00767 -0.01261
Iteration 1 RMS(Cart)= 0.01378894 RMS(Int)= 0.00029579
Iteration 2 RMS(Cart)= 0.00013031 RMS(Int)= 0.00027504
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027504
ClnCor: largest displacement from symmetrization is 5.92D-13 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867
R2 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518
R3 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332
R4 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222
R5 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332
R6 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518
R7 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222
R8 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644
R9 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565
R10 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867
R11 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604
R12 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465
R13 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465
R14 5.82377 -0.00031 -0.07097 0.03209 -0.03915 5.78462
R15 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644
R16 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565
R17 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867
R18 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604
A1 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640
A2 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916
A3 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974
A4 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082
A5 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266
A6 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647
A7 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916
A8 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640
A9 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974
A10 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082
A11 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647
A12 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266
A13 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816
A14 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054
A15 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431
A16 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294
A17 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867
A18 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845
A19 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152
A20 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555
A21 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833
A22 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816
A23 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054
A24 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431
A25 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845
A26 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555
A27 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294
A28 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867
A29 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152
A30 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833
D1 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209
D2 0.76828 -0.00004 -0.01704 0.00431 -0.01269 0.75559
D3 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180
D4 3.03610 -0.00011 -0.01906 0.00650 -0.01269 3.02341
D5 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209
D6 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412
D7 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412
D8 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180
D9 -1.30175 0.00031 -0.02019 0.00666 -0.01343 -1.31517
D10 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387
D11 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677
D12 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740
D13 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324
D14 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680
D15 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574
D16 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387
D17 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677
D18 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680
D19 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574
D20 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740
D21 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324
D22 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338
D23 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009
D24 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202
D25 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636
D26 -3.12198 0.00002 -0.00210 0.00094 -0.00137 -3.12335
D27 -2.09595 -0.00037 -0.01902 0.00372 -0.01547 -2.11141
D28 0.84889 -0.00015 -0.00990 0.00122 -0.00909 0.83980
D29 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043
D30 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282
D31 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295
D32 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282
D33 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295
D34 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202
D35 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338
D36 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009
D37 -2.09595 -0.00037 -0.01902 0.00372 -0.01547 -2.11141
D38 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636
D39 -3.12198 0.00002 -0.00210 0.00094 -0.00137 -3.12335
D40 0.84889 -0.00015 -0.00990 0.00122 -0.00909 0.83980
D41 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043
Item Value Threshold Converged?
Maximum Force 0.000938 0.000450 NO
RMS Force 0.000319 0.000300 NO
Maximum Displacement 0.057788 0.001800 NO
RMS Displacement 0.013731 0.001200 NO
Predicted change in Energy=-4.978713D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.505690 -0.403583 -0.305660
2 6 0 1.419728 -0.689931 0.899197
3 1 0 -0.484031 -0.793050 -0.078633
4 1 0 0.858507 -0.963806 -1.167228
5 1 0 1.141469 -0.041196 1.725239
6 1 0 1.225806 -1.705617 1.236164
7 6 0 0.339448 1.051777 -0.690842
8 6 0 0.926212 2.091178 -0.137130
9 1 0 -0.355816 1.215835 -1.497126
10 1 0 0.717142 3.089213 -0.472800
11 1 0 1.639616 1.995132 0.657418
12 6 0 2.909780 -0.573737 0.653596
13 6 0 3.504074 -0.211051 -0.462879
14 1 0 3.516803 -0.842550 1.501926
15 1 0 4.574701 -0.186293 -0.537733
16 1 0 2.958166 0.083836 -1.337237
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539202 0.000000
3 H 1.087553 2.142681 0.000000
4 H 1.086568 2.158724 1.736838 0.000000
5 H 2.158724 1.086568 2.541946 3.049203 0.000000
6 H 2.142681 1.087553 2.342011 2.541946 1.736838
7 C 1.514620 2.593988 2.110997 2.135168 2.770429
8 C 2.535562 3.008670 3.211072 3.224688 2.839326
9 H 2.187304 3.539331 2.462556 2.516793 3.769035
10 H 3.503180 4.081413 4.082910 4.114508 3.848492
11 H 2.822613 2.704879 3.581286 3.562973 2.352664
12 C 2.593988 1.514620 3.478823 2.770429 2.135168
13 C 3.008670 2.535562 4.048623 2.839326 3.224688
14 H 3.539331 2.187304 4.302010 3.769035 2.516793
15 H 4.081413 3.503180 5.115633 3.848492 4.114508
16 H 2.704879 2.822613 3.768519 2.352664 3.562973
6 7 8 9 10
6 H 0.000000
7 C 3.478823 0.000000
8 C 4.048623 1.315767 0.000000
9 H 4.302010 1.077219 2.063835 0.000000
10 H 5.115633 2.083588 1.073526 2.389567 0.000000
11 H 3.768519 2.097179 1.072136 3.038275 1.823558
12 C 2.110997 3.325119 3.414903 4.300266 4.415159
13 C 3.211072 3.414903 3.471562 4.243162 4.319587
14 H 2.462556 4.300266 4.243162 5.313044 5.215017
15 H 4.082910 4.415159 4.319587 5.215017 5.061020
16 H 3.581286 2.865732 3.098147 3.505633 3.847302
11 12 13 14 15
11 H 0.000000
12 C 2.865732 0.000000
13 C 3.098147 1.315767 0.000000
14 H 3.505633 1.077219 2.063835 0.000000
15 H 3.847302 2.083588 1.073526 2.389567 0.000000
16 H 3.061090 2.097179 1.072136 3.038275 1.823558
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.270548 0.720478 1.028476
2 6 0 0.270548 -0.720478 1.028476
3 1 0 -0.032205 1.170562 1.989407
4 1 0 -1.355205 0.698448 0.967946
5 1 0 1.355205 -0.698448 0.967946
6 1 0 0.032205 -1.170562 1.989407
7 6 0 0.270548 1.640399 -0.046250
8 6 0 1.116187 1.329309 -1.005084
9 1 0 -0.083621 2.655206 0.025388
10 1 0 1.457056 2.068929 -1.704532
11 1 0 1.493436 0.334991 -1.141064
12 6 0 -0.270548 -1.640399 -0.046250
13 6 0 -1.116187 -1.329309 -1.005084
14 1 0 0.083621 -2.655206 0.025388
15 1 0 -1.457056 -2.068929 -1.704532
16 1 0 -1.493436 -0.334991 -1.141064
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2708550 2.6299000 2.1751366
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 224.0296028853 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687689465 A.U. after 10 cycles
Convg = 0.4700D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000016855 0.000113489 -0.000008529
2 6 0.000101222 0.000026686 -0.000047733
3 1 0.000035723 -0.000104145 0.000139599
4 1 0.000044551 0.000039258 -0.000041697
5 1 0.000039674 0.000060730 0.000001564
6 1 -0.000152877 -0.000034934 -0.000083776
7 6 -0.000235916 0.000019451 -0.000180372
8 6 -0.000539652 0.000112558 0.000431650
9 1 0.000025898 -0.000096563 0.000018972
10 1 0.000361644 0.000115476 -0.000017278
11 1 -0.000138347 0.000206489 -0.000231636
12 6 0.000139662 -0.000133718 0.000226235
13 6 0.000075597 -0.000663458 -0.000210532
14 1 -0.000100073 0.000008506 0.000016372
15 1 0.000022950 0.000341093 -0.000165978
16 1 0.000303088 -0.000010918 0.000153138
-------------------------------------------------------------------
Cartesian Forces: Max 0.000663458 RMS 0.000193553
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000284478 RMS 0.000107048
Search for a local minimum.
Step number 20 out of a maximum of 99
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 18 19 20
DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00
SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6006D+00 3.1928D-01
Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0
Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626
Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081
Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045
Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541
Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159
Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527
Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616
Eigenvalues --- 0.51132 0.69561
En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16
RFO step: Lambda=-3.88204055D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.49471 -0.33794 -0.24464 0.10775 -0.01988
Iteration 1 RMS(Cart)= 0.00489290 RMS(Int)= 0.00002865
Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002809
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809
ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897
R2 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519
R3 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336
R4 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217
R5 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336
R6 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519
R7 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217
R8 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644
R9 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559
R10 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883
R11 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580
R12 5.85465 0.00028 0.00936 0.02577 0.03512 5.88977
R13 5.85465 0.00028 0.00936 0.02577 0.03512 5.88977
R14 5.78462 -0.00009 0.00687 0.03183 0.03870 5.82332
R15 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644
R16 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559
R17 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883
R18 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580
A1 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515
A2 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870
A3 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105
A4 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153
A5 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311
A6 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572
A7 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870
A8 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515
A9 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105
A10 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153
A11 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572
A12 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311
A13 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848
A14 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007
A15 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449
A16 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447
A17 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026
A18 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585
A19 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838
A20 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444
A21 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536
A22 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848
A23 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007
A24 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449
A25 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585
A26 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444
A27 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447
A28 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026
A29 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838
A30 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536
D1 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889
D2 0.75559 -0.00010 -0.00034 -0.00655 -0.00689 0.74870
D3 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541
D4 3.02341 0.00000 0.00010 -0.00681 -0.00671 3.01670
D5 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889
D6 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782
D7 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782
D8 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541
D9 -1.31517 0.00001 0.00010 -0.00605 -0.00590 -1.32107
D10 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340
D11 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949
D12 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651
D13 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637
D14 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701
D15 1.03574 -0.00004 -0.00094 -0.00151 -0.00246 1.03329
D16 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340
D17 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949
D18 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701
D19 1.03574 -0.00004 -0.00094 -0.00151 -0.00246 1.03329
D20 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651
D21 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637
D22 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807
D23 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787
D24 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000
D25 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401
D26 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323
D27 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111
D28 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83755
D29 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035
D30 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230
D31 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310
D32 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230
D33 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310
D34 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000
D35 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807
D36 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787
D37 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111
D38 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401
D39 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323
D40 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83755
D41 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035
Item Value Threshold Converged?
Maximum Force 0.000284 0.000450 YES
RMS Force 0.000107 0.000300 YES
Maximum Displacement 0.016501 0.001800 NO
RMS Displacement 0.004895 0.001200 NO
Predicted change in Energy=-1.053419D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.506687 -0.401752 -0.306084
2 6 0 1.421289 -0.688723 0.898401
3 1 0 -0.481652 -0.794692 -0.078991
4 1 0 0.861425 -0.959280 -1.168639
5 1 0 1.145351 -0.037650 1.723409
6 1 0 1.223883 -1.703435 1.236305
7 6 0 0.336185 1.053506 -0.689682
8 6 0 0.919307 2.094318 -0.134772
9 1 0 -0.357607 1.215667 -1.497576
10 1 0 0.711377 3.092357 -0.471402
11 1 0 1.631268 2.001705 0.661305
12 6 0 2.911705 -0.577054 0.653074
13 6 0 3.507717 -0.218065 -0.463682
14 1 0 3.517247 -0.843981 1.503018
15 1 0 4.578419 -0.191868 -0.538155
16 1 0 2.964695 0.075105 -1.340258
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539362 0.000000
3 H 1.087560 2.141894 0.000000
4 H 1.086589 2.158542 1.737319 0.000000
5 H 2.158542 1.086589 2.543403 3.048599 0.000000
6 H 2.141894 1.087560 2.337663 2.543403 1.737319
7 C 1.514594 2.595154 2.111311 2.134615 2.769184
8 C 2.535739 3.010773 3.211258 3.224390 2.837114
9 H 2.186939 3.540040 2.463598 2.514882 3.768876
10 H 3.504002 4.083737 4.084906 4.113929 3.847398
11 H 2.824381 2.709005 3.582221 3.564938 2.350138
12 C 2.595154 1.514594 3.478240 2.769184 2.134615
13 C 3.010773 2.535739 4.049142 2.837114 3.224390
14 H 3.540040 2.186939 4.300741 3.768876 2.514882
15 H 4.083737 3.504002 5.116498 3.847398 4.113929
16 H 2.709005 2.824381 3.771558 2.350138 3.564938
6 7 8 9 10
6 H 0.000000
7 C 3.478240 0.000000
8 C 4.049142 1.315769 0.000000
9 H 4.300741 1.077189 2.063921 0.000000
10 H 5.116498 2.084546 1.073609 2.391177 0.000000
11 H 3.771558 2.097973 1.072010 3.038790 1.821743
12 C 2.111311 3.330919 3.424409 4.304363 4.423852
13 C 3.211258 3.424409 3.486426 4.250323 4.333413
14 H 2.463598 4.304363 4.250323 5.316033 5.221685
15 H 4.084906 4.423852 4.333413 5.221685 5.073914
16 H 3.582221 2.879163 3.116734 3.516152 3.864734
11 12 13 14 15
11 H 0.000000
12 C 2.879163 0.000000
13 C 3.116734 1.315769 0.000000
14 H 3.516152 1.077189 2.063921 0.000000
15 H 3.864734 2.084546 1.073609 2.391177 0.000000
16 H 3.081569 2.097973 1.072010 3.038790 1.821743
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.271116 0.720350 1.026038
2 6 0 0.271116 -0.720350 1.026038
3 1 0 -0.035607 1.168289 1.988677
4 1 0 -1.355571 0.697077 0.962065
5 1 0 1.355571 -0.697077 0.962065
6 1 0 0.035607 -1.168289 1.988677
7 6 0 0.271116 1.643244 -0.045524
8 6 0 1.119892 1.335901 -1.002795
9 1 0 -0.087125 2.656588 0.026121
10 1 0 1.458703 2.075654 -1.703231
11 1 0 1.501956 0.343722 -1.139948
12 6 0 -0.271116 -1.643244 -0.045524
13 6 0 -1.119892 -1.335901 -1.002795
14 1 0 0.087125 -2.656588 0.026121
15 1 0 -1.458703 -2.075654 -1.703231
16 1 0 -1.501956 -0.343722 -1.139948
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2810477 2.6164448 2.1693135
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.9064977466 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687705855 A.U. after 9 cycles
Convg = 0.3724D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000071823 0.000025460 0.000054858
2 6 -0.000014237 0.000042903 -0.000082297
3 1 0.000011710 -0.000078888 -0.000003855
4 1 -0.000076487 0.000004762 -0.000030020
5 1 0.000033602 -0.000055672 0.000050454
6 1 -0.000072479 0.000006746 0.000032811
7 6 0.000018589 0.000050765 -0.000158778
8 6 -0.000282888 0.000364867 0.000325941
9 1 0.000022016 -0.000047037 0.000011913
10 1 0.000055238 -0.000011411 -0.000086365
11 1 -0.000041103 -0.000123842 -0.000117608
12 6 0.000098627 0.000088386 0.000102926
13 6 0.000279060 -0.000369411 -0.000324117
14 1 -0.000051982 0.000011463 0.000002366
15 1 0.000007609 0.000086019 0.000056419
16 1 -0.000059097 0.000004889 0.000165353
-------------------------------------------------------------------
Cartesian Forces: Max 0.000369411 RMS 0.000131312
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000162183 RMS 0.000051953
Search for a local minimum.
Step number 21 out of a maximum of 99
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 18 19 20 21
DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00
SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6006D+00 2.0241D-01
Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1
ITU= 0
Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627
Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082
Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032
Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548
Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662
Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526
Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646
Eigenvalues --- 0.51134 0.69364
En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17
RFO step: Lambda=-1.21908433D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.62342 -0.50151 0.04382 -0.28375 0.11802
Iteration 1 RMS(Cart)= 0.00577280 RMS(Int)= 0.00012631
Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570
ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952
R2 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526
R3 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331
R4 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266
R5 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331
R6 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526
R7 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266
R8 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640
R9 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542
R10 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888
R11 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582
R12 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048
R13 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048
R14 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357
R15 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640
R16 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542
R17 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888
R18 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582
A1 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452
A2 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891
A3 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222
A4 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082
A5 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380
A6 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483
A7 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891
A8 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452
A9 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222
A10 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082
A11 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483
A12 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380
A13 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836
A14 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987
A15 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481
A16 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547
A17 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015
A18 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886
A19 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744
A20 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289
A21 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004
A22 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836
A23 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987
A24 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481
A25 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886
A26 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289
A27 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547
A28 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015
A29 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744
A30 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004
D1 -1.25889 -0.00002 -0.00180 -0.00068 -0.00246 -1.26135
D2 0.74870 -0.00006 -0.00231 -0.00119 -0.00352 0.74518
D3 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309
D4 3.01670 0.00001 -0.00130 -0.00017 -0.00141 3.01530
D5 -1.25889 -0.00002 -0.00180 -0.00068 -0.00246 -1.26135
D6 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656
D7 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656
D8 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309
D9 -1.32107 -0.00001 -0.00086 -0.00020 -0.00111 -1.32218
D10 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604
D11 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715
D12 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965
D13 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354
D14 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479
D15 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521
D16 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604
D17 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715
D18 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479
D19 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521
D20 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965
D21 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354
D22 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099
D23 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822
D24 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05220
D25 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141
D26 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257
D27 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10859
D28 0.83755 -0.00003 -0.00042 -0.00092 -0.00117 0.83639
D29 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842
D30 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901
D31 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947
D32 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901
D33 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947
D34 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05220
D35 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099
D36 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822
D37 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10859
D38 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141
D39 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257
D40 0.83755 -0.00003 -0.00042 -0.00092 -0.00117 0.83639
D41 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842
Item Value Threshold Converged?
Maximum Force 0.000162 0.000450 YES
RMS Force 0.000052 0.000300 YES
Maximum Displacement 0.026407 0.001800 NO
RMS Displacement 0.005775 0.001200 NO
Predicted change in Energy=-5.714093D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.507488 -0.399718 -0.306393
2 6 0 1.423040 -0.687729 0.897495
3 1 0 -0.480143 -0.794336 -0.078959
4 1 0 0.861694 -0.956175 -1.169829
5 1 0 1.148512 -0.036683 1.722964
6 1 0 1.223828 -1.702065 1.235580
7 6 0 0.335432 1.055648 -0.689920
8 6 0 0.912220 2.097464 -0.130346
9 1 0 -0.353389 1.216353 -1.502227
10 1 0 0.706480 3.095504 -0.468399
11 1 0 1.619561 2.005863 0.669969
12 6 0 2.913902 -0.577483 0.652623
13 6 0 3.510661 -0.226129 -0.466135
14 1 0 3.518527 -0.838139 1.505049
15 1 0 4.581350 -0.197350 -0.540221
16 1 0 2.968134 0.061130 -1.344982
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539654 0.000000
3 H 1.087596 2.141712 0.000000
4 H 1.086566 2.158935 1.736869 0.000000
5 H 2.158935 1.086566 2.544304 3.048931 0.000000
6 H 2.141712 1.087596 2.335701 2.544304 1.736869
7 C 1.514855 2.596563 2.112078 2.134173 2.770613
8 C 2.535886 3.012424 3.209957 3.226111 2.836402
9 H 2.186964 3.541171 2.466704 2.511332 3.771958
10 H 3.504628 4.085582 4.085412 4.114875 3.848124
11 H 2.824325 2.710319 3.579213 3.568317 2.345779
12 C 2.596563 1.514855 3.478761 2.770613 2.134173
13 C 3.012424 2.535886 4.049602 2.836402 3.226111
14 H 3.541171 2.186964 4.301205 3.771958 2.511332
15 H 4.085582 3.504628 5.117407 3.848124 4.114875
16 H 2.710319 2.824325 3.771638 2.345779 3.568317
6 7 8 9 10
6 H 0.000000
7 C 3.478761 0.000000
8 C 4.049602 1.315747 0.000000
9 H 4.301205 1.077099 2.064021 0.000000
10 H 5.117407 2.085128 1.073635 2.392348 0.000000
11 H 3.771638 2.097903 1.072019 3.038798 1.821240
12 C 2.112078 3.334373 3.431488 4.305393 4.429473
13 C 3.209957 3.431488 3.501962 4.252660 4.347031
14 H 2.466704 4.305393 4.252660 5.315673 5.222610
15 H 4.085412 4.429473 4.347031 5.222610 5.085534
16 H 3.579213 2.889515 3.138277 3.520196 3.884701
11 12 13 14 15
11 H 0.000000
12 C 2.889515 0.000000
13 C 3.138277 1.315747 0.000000
14 H 3.520196 1.077099 2.064021 0.000000
15 H 3.884701 2.085128 1.073635 2.392348 0.000000
16 H 3.108161 2.097903 1.072019 3.038798 1.821240
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.271027 0.720540 1.023941
2 6 0 0.271027 -0.720540 1.023941
3 1 0 -0.036713 1.167273 1.987470
4 1 0 -1.355426 0.697721 0.959255
5 1 0 1.355426 -0.697721 0.959255
6 1 0 0.036713 -1.167273 1.987470
7 6 0 0.271027 1.645009 -0.046722
8 6 0 1.126015 1.340904 -0.999458
9 1 0 -0.093655 2.656186 0.021631
10 1 0 1.462523 2.080070 -1.701660
11 1 0 1.514025 0.350566 -1.133261
12 6 0 -0.271027 -1.645009 -0.046722
13 6 0 -1.126015 -1.340904 -0.999458
14 1 0 0.093655 -2.656186 0.021631
15 1 0 -1.462523 -2.080070 -1.701660
16 1 0 -1.514025 -0.350566 -1.133261
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2883069 2.6038824 2.1654408
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.7935039663 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles
Convg = 0.5774D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000132524 -0.000025248 0.000011647
2 6 -0.000058937 0.000112607 -0.000046711
3 1 -0.000016657 0.000019823 -0.000015281
4 1 -0.000030351 -0.000027548 -0.000003057
5 1 -0.000016379 -0.000027927 0.000025323
6 1 0.000027396 -0.000007074 0.000010164
7 6 0.000109687 -0.000071804 0.000033098
8 6 0.000055370 0.000340513 0.000193790
9 1 -0.000014589 -0.000025682 -0.000027634
10 1 -0.000120821 -0.000069851 -0.000059730
11 1 -0.000040038 -0.000174663 -0.000061023
12 6 -0.000103106 0.000079617 -0.000036234
13 6 0.000223249 -0.000009752 -0.000326549
14 1 -0.000009618 -0.000003056 0.000039168
15 1 -0.000012153 -0.000088008 0.000123091
16 1 -0.000125578 -0.000021947 0.000139938
-------------------------------------------------------------------
Cartesian Forces: Max 0.000340513 RMS 0.000103339
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000175957 RMS 0.000048864
Search for a local minimum.
Step number 22 out of a maximum of 99
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 19 20 21 22
DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00
SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6006D+00 2.4932D-01
Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0
ITU= 1 0
Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629
Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088
Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343
Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557
Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700
Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569
Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48656
Eigenvalues --- 0.51147 0.69271
En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18
RFO step: Lambda=-5.50248116D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.46847 -0.55306 -0.05691 0.11964 0.02186
Iteration 1 RMS(Cart)= 0.00365763 RMS(Int)= 0.00001301
Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001147
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147
ClnCor: largest displacement from symmetrization is 3.35D-13 for atom 12.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914
R2 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530
R3 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330
R4 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259
R5 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330
R6 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530
R7 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259
R8 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651
R9 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545
R10 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880
R11 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570
R12 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196
R13 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196
R14 5.87357 -0.00002 0.01909 0.00950 0.02860 5.90218
R15 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651
R16 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545
R17 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880
R18 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570
A1 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459
A2 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933
A3 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197
A4 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057
A5 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359
A6 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501
A7 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933
A8 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459
A9 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197
A10 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057
A11 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501
A12 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359
A13 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837
A14 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966
A15 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500
A16 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514
A17 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961
A18 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351
A19 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830
A20 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288
A21 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637
A22 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837
A23 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966
A24 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500
A25 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351
A26 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288
A27 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514
A28 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961
A29 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830
A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637
D1 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097
D2 0.74518 0.00002 -0.00073 0.00108 0.00035 0.74553
D3 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305
D4 3.01530 0.00001 0.00026 0.00016 0.00042 3.01571
D5 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097
D6 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655
D7 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655
D8 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305
D9 -1.32218 -0.00007 0.00027 -0.00068 -0.00043 -1.32261
D10 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093
D11 -3.08715 0.00002 -0.00375 -0.00060 -0.00435 -3.09150
D12 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431
D13 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813
D14 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044
D15 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031
D16 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093
D17 -3.08715 0.00002 -0.00375 -0.00060 -0.00435 -3.09150
D18 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044
D19 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031
D20 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431
D21 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813
D22 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080
D23 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949
D24 1.05220 0.00002 0.00197 0.00059 0.00256 1.05475
D25 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080
D26 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209
D27 -2.10859 0.00000 0.00179 -0.00002 0.00177 -2.10683
D28 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558
D29 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818
D30 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457
D31 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781
D32 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457
D33 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781
D34 1.05220 0.00002 0.00197 0.00059 0.00256 1.05475
D35 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080
D36 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949
D37 -2.10859 0.00000 0.00179 -0.00002 0.00177 -2.10683
D38 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080
D39 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209
D40 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558
D41 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818
Item Value Threshold Converged?
Maximum Force 0.000176 0.000450 YES
RMS Force 0.000049 0.000300 YES
Maximum Displacement 0.016130 0.001800 NO
RMS Displacement 0.003659 0.001200 NO
Predicted change in Energy=-1.294521D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.508534 -0.398856 -0.306852
2 6 0 1.423729 -0.686531 0.897126
3 1 0 -0.479202 -0.793346 -0.079548
4 1 0 0.862504 -0.955426 -1.170303
5 1 0 1.149163 -0.035697 1.722743
6 1 0 1.224705 -1.700897 1.235303
7 6 0 0.336439 1.056510 -0.690214
8 6 0 0.908887 2.098772 -0.126895
9 1 0 -0.348993 1.216681 -1.505507
10 1 0 0.703163 3.096609 -0.465423
11 1 0 1.612961 2.006944 0.676184
12 6 0 2.914541 -0.576389 0.652133
13 6 0 3.511395 -0.230521 -0.468347
14 1 0 3.518947 -0.832750 1.506034
15 1 0 4.582069 -0.201538 -0.541960
16 1 0 2.968454 0.052595 -1.348204
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539448 0.000000
3 H 1.087618 2.141600 0.000000
4 H 1.086560 2.159060 1.736719 0.000000
5 H 2.159060 1.086560 2.544377 3.049227 0.000000
6 H 2.141600 1.087618 2.335761 2.544377 1.736719
7 C 1.514818 2.596158 2.111907 2.134271 2.770522
8 C 2.535905 3.011909 3.208330 3.227844 2.834581
9 H 2.186798 3.540820 2.467898 2.509608 3.772866
10 H 3.504469 4.085083 4.083948 4.115972 3.846859
11 H 2.823826 2.709138 3.576297 3.570480 2.341533
12 C 2.596158 1.514818 3.478494 2.770522 2.134271
13 C 3.011909 2.535905 4.048803 2.834581 3.227844
14 H 3.540820 2.186798 4.301258 3.772866 2.509608
15 H 4.085083 3.504469 5.116691 3.846859 4.115972
16 H 2.709138 2.823826 3.769806 2.341533 3.570480
6 7 8 9 10
6 H 0.000000
7 C 3.478494 0.000000
8 C 4.048803 1.315802 0.000000
9 H 4.301258 1.077114 2.064199 0.000000
10 H 5.116691 2.084951 1.073593 2.392266 0.000000
11 H 3.769806 2.097588 1.071956 3.038676 1.821639
12 C 2.111907 3.333896 3.433077 4.303622 4.430580
13 C 3.208330 3.433077 3.509309 4.251199 4.353846
14 H 2.467898 4.303622 4.251199 5.313239 5.220646
15 H 4.083948 4.430580 4.353846 5.220646 5.092107
16 H 3.576297 2.892801 3.149643 3.519275 3.895750
11 12 13 14 15
11 H 0.000000
12 C 2.892801 0.000000
13 C 3.149643 1.315802 0.000000
14 H 3.519275 1.077114 2.064199 0.000000
15 H 3.895750 2.084951 1.073593 2.392266 0.000000
16 H 3.123297 2.097588 1.071956 3.038676 1.821639
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.271139 0.720388 1.022670
2 6 0 0.271139 -0.720388 1.022670
3 1 0 -0.036788 1.167301 1.986133
4 1 0 -1.355550 0.697804 0.958207
5 1 0 1.355550 -0.697804 0.958207
6 1 0 0.036788 -1.167301 1.986133
7 6 0 0.271139 1.644749 -0.047921
8 6 0 1.130494 1.341938 -0.997210
9 1 0 -0.097032 2.654847 0.017860
10 1 0 1.466578 2.081234 -1.699413
11 1 0 1.521369 0.352396 -1.128025
12 6 0 -0.271139 -1.644749 -0.047921
13 6 0 -1.130494 -1.341938 -0.997210
14 1 0 0.097032 -2.654847 0.017860
15 1 0 -1.466578 -2.081234 -1.699413
16 1 0 -1.521369 -0.352396 -1.128025
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2921975 2.5991226 2.1656059
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.7763716392 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles
Convg = 0.3369D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000030028 -0.000009440 0.000011862
2 6 -0.000020038 0.000021300 -0.000016622
3 1 -0.000020932 0.000012144 -0.000011661
4 1 -0.000008559 -0.000012591 0.000023159
5 1 -0.000017645 -0.000018517 -0.000010673
6 1 0.000020205 -0.000013008 0.000012007
7 6 0.000085799 -0.000030366 0.000031296
8 6 0.000052766 0.000137090 -0.000000560
9 1 -0.000009878 0.000006912 -0.000013485
10 1 -0.000091240 -0.000026567 0.000004640
11 1 -0.000015703 -0.000080493 -0.000006745
12 6 -0.000059371 0.000061741 -0.000043889
13 6 0.000110928 0.000057239 -0.000077439
14 1 0.000013484 -0.000002631 0.000011767
15 1 -0.000003580 -0.000085999 0.000040541
16 1 -0.000066263 -0.000016812 0.000045801
-------------------------------------------------------------------
Cartesian Forces: Max 0.000137090 RMS 0.000045467
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000081845 RMS 0.000024120
Search for a local minimum.
Step number 23 out of a maximum of 99
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 19 20 21 22 23
DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00
SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6006D+00 1.4145D-01
Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00
ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0
ITU= 0 1 0
Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630
Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092
Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002
Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556
Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874
Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504
Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655
Eigenvalues --- 0.51156 0.69741
En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19
RFO step: Lambda=-1.72525760D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.76124 -0.81772 -0.08948 0.19707 -0.05112
Iteration 1 RMS(Cart)= 0.00205996 RMS(Int)= 0.00000394
Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341
ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 5.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883
R2 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537
R3 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322
R4 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262
R5 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322
R6 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537
R7 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262
R8 2.48651 -0.00001 -0.00001 0.00006 0.00005 2.48656
R9 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551
R10 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874
R11 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567
R12 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327
R13 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327
R14 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718
R15 2.48651 -0.00001 -0.00001 0.00006 0.00005 2.48656
R16 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551
R17 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874
R18 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567
A1 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478
A2 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934
A3 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181
A4 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045
A5 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339
A6 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529
A7 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934
A8 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478
A9 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181
A10 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045
A11 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529
A12 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339
A13 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856
A14 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955
A15 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490
A16 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485
A17 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911
A18 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042
A19 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909
A20 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384
A21 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448
A22 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856
A23 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955
A24 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490
A25 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042
A26 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384
A27 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485
A28 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911
A29 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909
A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448
D1 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001
D2 0.74553 0.00001 0.00082 0.00011 0.00093 0.74646
D3 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376
D4 3.01571 0.00001 0.00073 0.00028 0.00100 3.01672
D5 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001
D6 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730
D7 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730
D8 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376
D9 -1.32261 -0.00002 -0.00009 0.00057 0.00048 -1.32213
D10 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754
D11 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366
D12 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090
D13 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030
D14 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396
D15 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803
D16 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754
D17 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366
D18 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396
D19 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803
D20 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090
D21 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030
D22 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917
D23 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079
D24 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660
D25 0.00080 0.00003 0.00000 0.00035 0.00035 0.00115
D26 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208
D27 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10628
D28 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496
D29 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911
D30 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762
D31 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727
D32 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762
D33 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727
D34 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660
D35 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917
D36 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079
D37 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10628
D38 0.00080 0.00003 0.00000 0.00035 0.00035 0.00115
D39 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208
D40 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496
D41 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911
Item Value Threshold Converged?
Maximum Force 0.000082 0.000450 YES
RMS Force 0.000024 0.000300 YES
Maximum Displacement 0.008386 0.001800 NO
RMS Displacement 0.002061 0.001200 NO
Predicted change in Energy=-4.724568D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.509077 -0.398402 -0.307051
2 6 0 1.424079 -0.685925 0.896900
3 1 0 -0.478892 -0.792436 -0.079788
4 1 0 0.862818 -0.955392 -1.170271
5 1 0 1.149105 -0.035426 1.722588
6 1 0 1.225536 -1.700451 1.234999
7 6 0 0.337371 1.056986 -0.690556
8 6 0 0.907213 2.099600 -0.125184
9 1 0 -0.346412 1.216974 -1.507307
10 1 0 0.700552 3.097293 -0.463472
11 1 0 1.609516 2.007569 0.679396
12 6 0 2.914869 -0.575370 0.651875
13 6 0 3.511927 -0.232706 -0.469514
14 1 0 3.519239 -0.829633 1.506465
15 1 0 4.582611 -0.204679 -0.542924
16 1 0 2.968688 0.048157 -1.349886
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539284 0.000000
3 H 1.087655 2.141626 0.000000
4 H 1.086517 2.158894 1.736633 0.000000
5 H 2.158894 1.086517 2.544012 3.049087 0.000000
6 H 2.141626 1.087655 2.336285 2.544012 1.736633
7 C 1.514832 2.595898 2.111797 2.134453 2.770477
8 C 2.536060 3.011803 3.207370 3.229110 2.833921
9 H 2.186760 3.540604 2.468419 2.508986 3.773235
10 H 3.504429 4.084954 4.082683 4.117057 3.846296
11 H 2.823605 2.708617 3.574610 3.571829 2.339671
12 C 2.595898 1.514832 3.478514 2.770477 2.134453
13 C 3.011803 2.536060 4.048681 2.833921 3.229110
14 H 3.540604 2.186760 4.301469 3.773235 2.508986
15 H 4.084954 3.504429 5.116519 3.846296 4.117057
16 H 2.708617 2.823605 3.769025 2.339671 3.571829
6 7 8 9 10
6 H 0.000000
7 C 3.478514 0.000000
8 C 4.048681 1.315830 0.000000
9 H 4.301469 1.077144 2.064187 0.000000
10 H 5.116519 2.084783 1.073564 2.391929 0.000000
11 H 3.769025 2.097315 1.071937 3.038481 1.822049
12 C 2.111797 3.333197 3.433653 4.302385 4.431214
13 C 3.207370 3.433653 3.513225 4.250337 4.358069
14 H 2.468419 4.302385 4.250337 5.311750 5.219809
15 H 4.082683 4.431214 4.358069 5.219809 5.097031
16 H 3.574610 2.894180 3.155629 3.518637 3.902231
11 12 13 14 15
11 H 0.000000
12 C 2.894180 0.000000
13 C 3.155629 1.315830 0.000000
14 H 3.518637 1.077144 2.064187 0.000000
15 H 3.902231 2.084783 1.073564 2.391929 0.000000
16 H 3.131235 2.097315 1.071937 3.038481 1.822049
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.271098 0.720316 1.022124
2 6 0 0.271098 -0.720316 1.022124
3 1 0 -0.036405 1.167575 1.985384
4 1 0 -1.355497 0.697753 0.958177
5 1 0 1.355497 -0.697753 0.958177
6 1 0 0.036405 -1.167575 1.985384
7 6 0 0.271098 1.644401 -0.048765
8 6 0 1.132942 1.342435 -0.996104
9 1 0 -0.098641 2.654043 0.015706
10 1 0 1.469495 2.082190 -1.697555
11 1 0 1.525243 0.353257 -1.125239
12 6 0 -0.271098 -1.644401 -0.048765
13 6 0 -1.132942 -1.342435 -0.996104
14 1 0 0.098641 -2.654043 0.015706
15 1 0 -1.469495 -2.082190 -1.697555
16 1 0 -1.525243 -0.353257 -1.125239
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2938321 2.5967567 2.1657192
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A symmetry.
There are 37 symmetry adapted basis functions of B 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 223.7671398890 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
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=4687432.
SCF Done: E(RHF) = -231.687716133 A.U. after 8 cycles
Convg = 0.8564D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000008147 0.000002141 -0.000024278
2 6 0.000008738 0.000017904 0.000016233
3 1 -0.000001774 0.000014471 -0.000001772
4 1 -0.000003176 -0.000003991 -0.000004756
5 1 -0.000001109 -0.000001095 0.000006798
6 1 0.000014102 0.000000163 -0.000004102
7 6 -0.000007929 -0.000007873 0.000019247
8 6 0.000021322 -0.000023398 -0.000042868
9 1 0.000000227 0.000003395 -0.000002566
10 1 -0.000015790 0.000000833 0.000020078
11 1 -0.000003454 0.000006345 0.000011697
12 6 -0.000012134 -0.000015945 -0.000009688
13 6 -0.000010723 0.000035980 0.000037817
14 1 0.000003930 0.000001540 0.000000585
15 1 -0.000002696 -0.000022779 -0.000011269
16 1 0.000002319 -0.000007691 -0.000011157
-------------------------------------------------------------------
Cartesian Forces: Max 0.000042868 RMS 0.000014606
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000019305 RMS 0.000006567
Search for a local minimum.
Step number 24 out of a maximum of 99
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 19 20 21 22 23
24
DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00
Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00
ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0
ITU= 0 0 1 0
Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631
Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014
Eigenvalues --- 0.04092 0.05079 0.05126 0.05471 0.07106
Eigenvalues --- 0.09760 0.09877 0.10596 0.11443 0.12556
Eigenvalues --- 0.12840 0.14912 0.15997 0.16538 0.19952
Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33538
Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652
Eigenvalues --- 0.51160 0.70040
En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20
RFO step: Lambda=-1.13102255D-08.
DidBck=F Rises=F RFO-DIIS coefs: 1.08638 -0.06202 -0.09240 0.09751 -0.02947
Iteration 1 RMS(Cart)= 0.00016220 RMS(Int)= 0.00000099
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099
ClnCor: largest displacement from symmetrization is 3.53D-13 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888
R2 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536
R3 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323
R4 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255
R5 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323
R6 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536
R7 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255
R8 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654
R9 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552
R10 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874
R11 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569
R12 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338
R13 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338
R14 5.91718 0.00001 -0.00029 0.00024 -0.00005 5.91713
R15 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654
R16 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552
R17 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874
R18 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569
A1 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479
A2 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945
A3 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177
A4 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046
A5 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321
A6 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539
A7 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945
A8 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479
A9 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177
A10 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046
A11 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539
A12 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321
A13 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855
A14 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957
A15 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489
A16 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483
A17 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912
A18 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044
A19 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910
A20 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424
A21 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454
A22 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855
A23 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957
A24 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489
A25 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044
A26 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424
A27 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483
A28 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912
A29 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910
A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454
D1 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984
D2 0.74646 0.00001 0.00013 0.00011 0.00024 0.74669
D3 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373
D4 3.01672 0.00000 -0.00001 0.00011 0.00010 3.01682
D5 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984
D6 0.84730 0.00000 -0.00004 -0.00005 -0.00009 0.84721
D7 0.84730 0.00000 -0.00004 -0.00005 -0.00009 0.84721
D8 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373
D9 -1.32213 -0.00001 -0.00007 -0.00022 -0.00028 -1.32241
D10 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772
D11 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344
D12 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092
D13 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024
D14 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397
D15 1.01803 0.00000 0.00016 -0.00014 0.00002 1.01806
D16 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772
D17 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344
D18 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397
D19 1.01803 0.00000 0.00016 -0.00014 0.00002 1.01806
D20 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092
D21 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024
D22 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880
D23 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079
D24 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648
D25 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147
D26 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212
D27 -2.10628 0.00000 -0.00007 -0.00009 -0.00016 -2.10643
D28 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485
D29 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28957
D30 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753
D31 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744
D32 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753
D33 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744
D34 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648
D35 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880
D36 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079
D37 -2.10628 0.00000 -0.00007 -0.00009 -0.00016 -2.10643
D38 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147
D39 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212
D40 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485
D41 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28957
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000894 0.001800 YES
RMS Displacement 0.000162 0.001200 YES
Predicted change in Energy=-2.586912D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5393 -DE/DX = 0.0 !
! R2 R(1,3) 1.0877 -DE/DX = 0.0 !
! R3 R(1,4) 1.0865 -DE/DX = 0.0 !
! R4 R(1,7) 1.5148 -DE/DX = 0.0 !
! R5 R(2,5) 1.0865 -DE/DX = 0.0 !
! R6 R(2,6) 1.0877 -DE/DX = 0.0 !
! R7 R(2,12) 1.5148 -DE/DX = 0.0 !
! R8 R(7,8) 1.3158 -DE/DX = 0.0 !
! R9 R(7,9) 1.0771 -DE/DX = 0.0 !
! R10 R(8,10) 1.0736 -DE/DX = 0.0 !
! R11 R(8,11) 1.0719 -DE/DX = 0.0 !
! R12 R(8,16) 3.1556 -DE/DX = 0.0 !
! R13 R(11,13) 3.1556 -DE/DX = 0.0 !
! R14 R(11,16) 3.1312 -DE/DX = 0.0 !
! R15 R(12,13) 1.3158 -DE/DX = 0.0 !
! R16 R(12,14) 1.0771 -DE/DX = 0.0 !
! R17 R(13,15) 1.0736 -DE/DX = 0.0 !
! R18 R(13,16) 1.0719 -DE/DX = 0.0 !
! A1 A(2,1,3) 107.9902 -DE/DX = 0.0 !
! A2 A(2,1,4) 109.3974 -DE/DX = 0.0 !
! A3 A(2,1,7) 116.414 -DE/DX = 0.0 !
! A4 A(3,1,4) 106.0229 -DE/DX = 0.0 !
! A5 A(3,1,7) 107.3375 -DE/DX = 0.0 !
! A6 A(4,1,7) 109.1649 -DE/DX = 0.0 !
! A7 A(1,2,5) 109.3974 -DE/DX = 0.0 !
! A8 A(1,2,6) 107.9902 -DE/DX = 0.0 !
! A9 A(1,2,12) 116.414 -DE/DX = 0.0 !
! A10 A(5,2,6) 106.0229 -DE/DX = 0.0 !
! A11 A(5,2,12) 109.1649 -DE/DX = 0.0 !
! A12 A(6,2,12) 107.3375 -DE/DX = 0.0 !
! A13 A(1,7,8) 127.114 -DE/DX = 0.0 !
! A14 A(1,7,9) 113.9929 -DE/DX = 0.0 !
! A15 A(8,7,9) 118.8832 -DE/DX = 0.0 !
! A16 A(7,8,10) 121.1719 -DE/DX = 0.0 !
! A17 A(7,8,11) 122.5618 -DE/DX = 0.0 !
! A18 A(7,8,16) 66.4873 -DE/DX = 0.0 !
! A19 A(10,8,11) 116.2586 -DE/DX = 0.0 !
! A20 A(10,8,16) 127.4167 -DE/DX = 0.0 !
! A21 A(8,11,13) 100.5244 -DE/DX = 0.0 !
! A22 A(2,12,13) 127.114 -DE/DX = 0.0 !
! A23 A(2,12,14) 113.9929 -DE/DX = 0.0 !
! A24 A(13,12,14) 118.8832 -DE/DX = 0.0 !
! A25 A(11,13,12) 66.4873 -DE/DX = 0.0 !
! A26 A(11,13,15) 127.4167 -DE/DX = 0.0 !
! A27 A(12,13,15) 121.1719 -DE/DX = 0.0 !
! A28 A(12,13,16) 122.5618 -DE/DX = 0.0 !
! A29 A(15,13,16) 116.2586 -DE/DX = 0.0 !
! A30 A(8,16,13) 100.5244 -DE/DX = 0.0 !
! D1 D(3,1,2,5) -72.193 -DE/DX = 0.0 !
! D2 D(3,1,2,6) 42.7687 -DE/DX = 0.0 !
! D3 D(3,1,2,12) 163.5083 -DE/DX = 0.0 !
! D4 D(4,1,2,5) 172.8452 -DE/DX = 0.0 !
! D5 D(4,1,2,6) -72.193 -DE/DX = 0.0 !
! D6 D(4,1,2,12) 48.5465 -DE/DX = 0.0 !
! D7 D(7,1,2,5) 48.5465 -DE/DX = 0.0 !
! D8 D(7,1,2,6) 163.5083 -DE/DX = 0.0 !
! D9 D(7,1,2,12) -75.7522 -DE/DX = 0.0 !
! D10 D(2,1,7,8) 1.578 -DE/DX = 0.0 !
! D11 D(2,1,7,9) -177.2535 -DE/DX = 0.0 !
! D12 D(3,1,7,8) 122.6646 -DE/DX = 0.0 !
! D13 D(3,1,7,9) -56.1668 -DE/DX = 0.0 !
! D14 D(4,1,7,8) -122.8397 -DE/DX = 0.0 !
! D15 D(4,1,7,9) 58.3289 -DE/DX = 0.0 !
! D16 D(1,2,12,13) 1.578 -DE/DX = 0.0 !
! D17 D(1,2,12,14) -177.2535 -DE/DX = 0.0 !
! D18 D(5,2,12,13) -122.8397 -DE/DX = 0.0 !
! D19 D(5,2,12,14) 58.3289 -DE/DX = 0.0 !
! D20 D(6,2,12,13) 122.6646 -DE/DX = 0.0 !
! D21 D(6,2,12,14) -56.1668 -DE/DX = 0.0 !
! D22 D(1,7,8,10) -178.715 -DE/DX = 0.0 !
! D23 D(1,7,8,11) 2.3373 -DE/DX = 0.0 !
! D24 D(1,7,8,16) 60.5386 -DE/DX = 0.0 !
! D25 D(9,7,8,10) 0.0657 -DE/DX = 0.0 !
! D26 D(9,7,8,11) -178.882 -DE/DX = 0.0 !
! D27 D(9,7,8,16) -120.6807 -DE/DX = 0.0 !
! D28 D(7,8,11,13) 47.8398 -DE/DX = 0.0 !
! D29 D(10,8,11,13) -131.1563 -DE/DX = 0.0 !
! D30 D(7,8,16,13) -119.039 -DE/DX = 0.0 !
! D31 D(10,8,16,13) 128.7592 -DE/DX = 0.0 !
! D32 D(8,11,13,12) -119.039 -DE/DX = 0.0 !
! D33 D(8,11,13,15) 128.7592 -DE/DX = 0.0 !
! D34 D(2,12,13,11) 60.5386 -DE/DX = 0.0 !
! D35 D(2,12,13,15) -178.715 -DE/DX = 0.0 !
! D36 D(2,12,13,16) 2.3373 -DE/DX = 0.0 !
! D37 D(14,12,13,11) -120.6807 -DE/DX = 0.0 !
! D38 D(14,12,13,15) 0.0657 -DE/DX = 0.0 !
! D39 D(14,12,13,16) -178.882 -DE/DX = 0.0 !
! D40 D(12,13,16,8) 47.8398 -DE/DX = 0.0 !
! D41 D(15,13,16,8) -131.1563 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.509077 -0.398402 -0.307051
2 6 0 1.424079 -0.685925 0.896900
3 1 0 -0.478892 -0.792436 -0.079788
4 1 0 0.862818 -0.955392 -1.170271
5 1 0 1.149105 -0.035426 1.722588
6 1 0 1.225536 -1.700451 1.234999
7 6 0 0.337371 1.056986 -0.690556
8 6 0 0.907213 2.099600 -0.125184
9 1 0 -0.346412 1.216974 -1.507307
10 1 0 0.700552 3.097293 -0.463472
11 1 0 1.609516 2.007569 0.679396
12 6 0 2.914869 -0.575370 0.651875
13 6 0 3.511927 -0.232706 -0.469514
14 1 0 3.519239 -0.829633 1.506465
15 1 0 4.582611 -0.204679 -0.542924
16 1 0 2.968688 0.048157 -1.349886
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.539284 0.000000
3 H 1.087655 2.141626 0.000000
4 H 1.086517 2.158894 1.736633 0.000000
5 H 2.158894 1.086517 2.544012 3.049087 0.000000
6 H 2.141626 1.087655 2.336285 2.544012 1.736633
7 C 1.514832 2.595898 2.111797 2.134453 2.770477
8 C 2.536060 3.011803 3.207370 3.229110 2.833921
9 H 2.186760 3.540604 2.468419 2.508986 3.773235
10 H 3.504429 4.084954 4.082683 4.117057 3.846296
11 H 2.823605 2.708617 3.574610 3.571829 2.339671
12 C 2.595898 1.514832 3.478514 2.770477 2.134453
13 C 3.011803 2.536060 4.048681 2.833921 3.229110
14 H 3.540604 2.186760 4.301469 3.773235 2.508986
15 H 4.084954 3.504429 5.116519 3.846296 4.117057
16 H 2.708617 2.823605 3.769025 2.339671 3.571829
6 7 8 9 10
6 H 0.000000
7 C 3.478514 0.000000
8 C 4.048681 1.315830 0.000000
9 H 4.301469 1.077144 2.064187 0.000000
10 H 5.116519 2.084783 1.073564 2.391929 0.000000
11 H 3.769025 2.097315 1.071937 3.038481 1.822049
12 C 2.111797 3.333197 3.433653 4.302385 4.431214
13 C 3.207370 3.433653 3.513225 4.250337 4.358069
14 H 2.468419 4.302385 4.250337 5.311750 5.219809
15 H 4.082683 4.431214 4.358069 5.219809 5.097031
16 H 3.574610 2.894180 3.155629 3.518637 3.902231
11 12 13 14 15
11 H 0.000000
12 C 2.894180 0.000000
13 C 3.155629 1.315830 0.000000
14 H 3.518637 1.077144 2.064187 0.000000
15 H 3.902231 2.084783 1.073564 2.391929 0.000000
16 H 3.131235 2.097315 1.071937 3.038481 1.822049
16
16 H 0.000000
Stoichiometry C6H10
Framework group C2[X(C6H10)]
Deg. of freedom 22
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.271098 0.720316 1.022124
2 6 0 0.271098 -0.720316 1.022124
3 1 0 -0.036405 1.167575 1.985384
4 1 0 -1.355497 0.697753 0.958177
5 1 0 1.355497 -0.697753 0.958177
6 1 0 0.036405 -1.167575 1.985384
7 6 0 0.271098 1.644401 -0.048765
8 6 0 1.132942 1.342435 -0.996104
9 1 0 -0.098641 2.654043 0.015706
10 1 0 1.469495 2.082190 -1.697555
11 1 0 1.525243 0.353257 -1.125239
12 6 0 -0.271098 -1.644401 -0.048765
13 6 0 -1.132942 -1.342435 -0.996104
14 1 0 0.098641 -2.654043 0.015706
15 1 0 -1.469495 -2.082190 -1.697555
16 1 0 -1.525243 -0.353257 -1.125239
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2938321 2.5967567 2.1657192
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B)
(B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A)
(B) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250
Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532
Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782
Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443
Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767
Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369
Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837
Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365
Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951
Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817
Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049
Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435
Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969
Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934
Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751
Alpha virt. eigenvalues -- 2.65524
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.429615 0.257366 0.390265 0.382910 -0.042183 -0.041963
2 C 0.257366 5.429615 -0.041963 -0.042183 0.382910 0.390265
3 H 0.390265 -0.041963 0.506681 -0.028480 -0.001064 -0.003291
4 H 0.382910 -0.042183 -0.028480 0.509692 0.003380 -0.001064
5 H -0.042183 0.382910 -0.001064 0.003380 0.509692 -0.028480
6 H -0.041963 0.390265 -0.003291 -0.001064 -0.028480 0.506681
7 C 0.268278 -0.072123 -0.050645 -0.048622 -0.002280 0.003273
8 C -0.069806 -0.003158 0.001055 0.000874 0.002151 -0.000034
9 H -0.042425 0.002273 -0.000820 -0.000361 0.000023 -0.000028
10 H 0.002537 0.000014 -0.000058 -0.000053 -0.000044 0.000000
11 H -0.002900 -0.001317 0.000025 0.000042 0.000036 0.000093
12 C -0.072123 0.268278 0.003273 -0.002280 -0.048622 -0.050645
13 C -0.003158 -0.069806 -0.000034 0.002151 0.000874 0.001055
14 H 0.002273 -0.042425 -0.000028 0.000023 -0.000361 -0.000820
15 H 0.000014 0.002537 0.000000 -0.000044 -0.000053 -0.000058
16 H -0.001317 -0.002900 0.000093 0.000036 0.000042 0.000025
7 8 9 10 11 12
1 C 0.268278 -0.069806 -0.042425 0.002537 -0.002900 -0.072123
2 C -0.072123 -0.003158 0.002273 0.000014 -0.001317 0.268278
3 H -0.050645 0.001055 -0.000820 -0.000058 0.000025 0.003273
4 H -0.048622 0.000874 -0.000361 -0.000053 0.000042 -0.002280
5 H -0.002280 0.002151 0.000023 -0.000044 0.000036 -0.048622
6 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050645
7 C 5.255864 0.548272 0.403810 -0.052361 -0.049629 0.003951
8 C 0.548272 5.202869 -0.044975 0.397006 0.396639 -0.001534
9 H 0.403810 -0.044975 0.465896 -0.002728 0.002265 -0.000068
10 H -0.052361 0.397006 -0.002728 0.468714 -0.021464 0.000007
11 H -0.049629 0.396639 0.002265 -0.021464 0.455047 0.001307
12 C 0.003951 -0.001534 -0.000068 0.000007 0.001307 5.255864
13 C -0.001534 -0.002603 0.000024 0.000034 0.001271 0.548272
14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403810
15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052361
16 H 0.001307 0.001271 0.000027 0.000010 0.000022 -0.049629
13 14 15 16
1 C -0.003158 0.002273 0.000014 -0.001317
2 C -0.069806 -0.042425 0.002537 -0.002900
3 H -0.000034 -0.000028 0.000000 0.000093
4 H 0.002151 0.000023 -0.000044 0.000036
5 H 0.000874 -0.000361 -0.000053 0.000042
6 H 0.001055 -0.000820 -0.000058 0.000025
7 C -0.001534 -0.000068 0.000007 0.001307
8 C -0.002603 0.000024 0.000034 0.001271
9 H 0.000024 0.000000 0.000000 0.000027
10 H 0.000034 0.000000 0.000000 0.000010
11 H 0.001271 0.000027 0.000010 0.000022
12 C 0.548272 0.403810 -0.052361 -0.049629
13 C 5.202869 -0.044975 0.397006 0.396639
14 H -0.044975 0.465896 -0.002728 0.002265
15 H 0.397006 -0.002728 0.468714 -0.021464
16 H 0.396639 0.002265 -0.021464 0.455047
Mulliken atomic charges:
1
1 C -0.457384
2 C -0.457384
3 H 0.224990
4 H 0.223980
5 H 0.223980
6 H 0.224990
7 C -0.207499
8 C -0.428086
9 H 0.217088
10 H 0.208384
11 H 0.218526
12 C -0.207499
13 C -0.428086
14 H 0.217088
15 H 0.208384
16 H 0.218526
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.008413
2 C -0.008413
7 C 0.009589
8 C -0.001176
12 C 0.009589
13 C -0.001176
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 654.9640
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.4550 Tot= 0.4550
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.9759 YY= -37.2215 ZZ= -38.4470
XY= -1.6647 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.4278 YY= 1.3266 ZZ= 0.1012
XY= -1.6647 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3559 XYY= 0.0000
XXY= 0.0000 XXZ= -3.3506 XZZ= 0.0000 YZZ= 0.0000
YYZ= -2.1988 XYZ= -3.9458
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -192.1657 YYYY= -444.0269 ZZZZ= -243.2406 XXXY= -75.6688
XXXZ= 0.0000 YYYX= -72.0984 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -116.0628 XXZZ= -67.5368 YYZZ= -113.3379
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.9549
N-N= 2.237671398890D+02 E-N=-9.857920112168D+02 KE= 2.312699909285D+02
Symmetry A KE= 1.167386549325D+02
Symmetry B KE= 1.145313359960D+02
1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\04-Mar-2013\0\\#
opt hf/3-21g geom=connectivity\\15reac_gauche\\0,1\C,0.5090770785,-0.
3984023709,-0.3070506993\C,1.4240786957,-0.6859248263,0.896900229\H,-0
.4788918394,-0.7924362537,-0.0797876336\H,0.862818302,-0.9553922568,-1
.1702708298\H,1.149105332,-0.0354261344,1.7225882337\H,1.2255359406,-1
.7004513631,1.2349985357\C,0.3373709846,1.0569860523,-0.6905559183\C,0
.9072126285,2.0995999023,-0.1251840248\H,-0.3464122431,1.2169742575,-1
.507307222\H,0.7005516636,3.0972934961,-0.4634721064\H,1.6095161742,2.
007569299,0.6793959081\C,2.9148687222,-0.5753704442,0.6518746719\C,3.5
119266223,-0.232706299,-0.4695136037\H,3.5192392257,-0.8296330022,1.50
6465373\H,4.5826111818,-0.2046793165,-0.5429244345\H,2.9686877111,0.04
81569583,-1.3498863013\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.687
7161\RMSD=8.564e-09\RMSF=1.461e-05\Dipole=-0.1102402,-0.130871,0.05252
84\Quadrupole=-0.015429,-0.6673482,0.6827772,0.5370366,1.1477678,-0.72
29688\PG=C02 [X(C6H10)]\\@
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES.
-- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 4 13:51:21 2013.