Rep:Mod:iiimjkioopp
Entering Link 1 = C:\G03W\l1.exe PID= 5624.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32W-G03RevE.01 11-Sep-2007
18-Mar-2010
******************************************
%chk=gauchattempt2.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=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=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
C 1 B3 3 A2 2 D1 0
H 4 B4 1 A3 3 D2 0
C 4 B5 1 A4 3 D3 0
H 6 B6 4 A5 1 D4 0
H 6 B7 4 A6 1 D5 0
C 6 B8 4 A7 1 D6 0
H 9 B9 6 A8 4 D7 0
H 9 B10 6 A9 4 D8 0
C 9 B11 6 A10 4 D9 0
H 12 B12 9 A11 6 D10 0
C 12 B13 9 A12 6 D11 0
H 14 B14 12 A13 9 D12 0
H 14 B15 12 A14 9 D13 0
Variables:
B1 1.07
B2 1.07
B3 1.3552
B4 1.07
B5 1.54
B6 1.07
B7 1.07
B8 1.54
B9 1.07
B10 1.07
B11 1.54
B12 1.07
B13 1.3552
B14 1.07
B15 1.07
A1 119.88653
A2 119.88653
A3 119.88653
A4 120.22695
A5 109.4712
A6 109.47123
A7 109.4712
A8 109.4712
A9 109.47123
A10 109.4712
A11 119.88653
A12 120.22695
A13 120.22695
A14 119.88653
D1 180.
D2 -180.
D3 0.
D4 59.88889
D5 -60.1111
D6 179.88891
D7 -179.99085
D8 -59.99086
D9 60.00913
D10 40.79999
D11 -139.20001
D12 -173.70011
D13 6.29989
6 tetrahedral angles replaced.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.3552 estimate D2E/DX2 !
! R4 R(4,5) 1.07 estimate D2E/DX2 !
! R5 R(4,6) 1.54 estimate D2E/DX2 !
! R6 R(6,7) 1.07 estimate D2E/DX2 !
! R7 R(6,8) 1.07 estimate D2E/DX2 !
! R8 R(6,9) 1.54 estimate D2E/DX2 !
! R9 R(9,10) 1.07 estimate D2E/DX2 !
! R10 R(9,11) 1.07 estimate D2E/DX2 !
! R11 R(9,12) 1.54 estimate D2E/DX2 !
! R12 R(12,13) 1.07 estimate D2E/DX2 !
! R13 R(12,14) 1.3552 estimate D2E/DX2 !
! R14 R(14,15) 1.07 estimate D2E/DX2 !
! R15 R(14,16) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 119.8865 estimate D2E/DX2 !
! A2 A(2,1,4) 120.2269 estimate D2E/DX2 !
! A3 A(3,1,4) 119.8865 estimate D2E/DX2 !
! A4 A(1,4,5) 119.8865 estimate D2E/DX2 !
! A5 A(1,4,6) 120.2269 estimate D2E/DX2 !
! A6 A(5,4,6) 119.8865 estimate D2E/DX2 !
! A7 A(4,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(4,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(4,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4712 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! A13 A(6,9,10) 109.4712 estimate D2E/DX2 !
! A14 A(6,9,11) 109.4712 estimate D2E/DX2 !
! A15 A(6,9,12) 109.4712 estimate D2E/DX2 !
! A16 A(10,9,11) 109.4712 estimate D2E/DX2 !
! A17 A(10,9,12) 109.4712 estimate D2E/DX2 !
! A18 A(11,9,12) 109.4712 estimate D2E/DX2 !
! A19 A(9,12,13) 119.8865 estimate D2E/DX2 !
! A20 A(9,12,14) 120.2269 estimate D2E/DX2 !
! A21 A(13,12,14) 119.8865 estimate D2E/DX2 !
! A22 A(12,14,15) 120.2269 estimate D2E/DX2 !
! A23 A(12,14,16) 119.8865 estimate D2E/DX2 !
! A24 A(15,14,16) 119.8865 estimate D2E/DX2 !
! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 !
! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 !
! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 !
! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 !
! D5 D(1,4,6,7) 59.8889 estimate D2E/DX2 !
! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 !
! D7 D(1,4,6,9) 179.8889 estimate D2E/DX2 !
! D8 D(5,4,6,7) -120.1111 estimate D2E/DX2 !
! D9 D(5,4,6,8) 119.8889 estimate D2E/DX2 !
! D10 D(5,4,6,9) -0.1111 estimate D2E/DX2 !
! D11 D(4,6,9,10) -179.9909 estimate D2E/DX2 !
! D12 D(4,6,9,11) -59.9909 estimate D2E/DX2 !
! D13 D(4,6,9,12) 60.0091 estimate D2E/DX2 !
! D14 D(7,6,9,10) -59.9908 estimate D2E/DX2 !
! D15 D(7,6,9,11) 60.0091 estimate D2E/DX2 !
! D16 D(7,6,9,12) -179.9909 estimate D2E/DX2 !
! D17 D(8,6,9,10) 60.0092 estimate D2E/DX2 !
! D18 D(8,6,9,11) -179.9909 estimate D2E/DX2 !
! D19 D(8,6,9,12) -59.9909 estimate D2E/DX2 !
! D20 D(6,9,12,13) 40.8 estimate D2E/DX2 !
! D21 D(6,9,12,14) -139.2 estimate D2E/DX2 !
! D22 D(10,9,12,13) -79.2 estimate D2E/DX2 !
! D23 D(10,9,12,14) 100.8 estimate D2E/DX2 !
! D24 D(11,9,12,13) 160.8 estimate D2E/DX2 !
! D25 D(11,9,12,14) -19.2 estimate D2E/DX2 !
! D26 D(9,12,14,15) -173.7001 estimate D2E/DX2 !
! D27 D(9,12,14,16) 6.2999 estimate D2E/DX2 !
! D28 D(13,12,14,15) 6.2999 estimate D2E/DX2 !
! D29 D(13,12,14,16) -173.7001 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.070000
3 1 0 0.927705 0.000000 -0.533164
4 6 0 -1.170944 0.000000 -0.682243
5 1 0 -2.098649 0.000000 -0.149080
6 6 0 -1.170944 0.000000 -2.222243
7 1 0 -0.664848 -0.872672 -2.578910
8 1 0 -0.668237 0.874628 -2.578910
9 6 0 -2.622868 -0.002815 -2.735577
10 1 0 -2.622867 -0.002976 -3.805577
11 1 0 -3.125622 -0.877363 -2.378779
12 6 0 -3.351201 1.253295 -2.222432
13 1 0 -2.844099 2.195400 -2.208745
14 6 0 -4.632195 1.169553 -1.788141
15 1 0 -5.171371 2.056020 -1.526673
16 1 0 -5.106055 0.213687 -1.706434
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.852234 0.000000
4 C 1.355200 2.107479 2.103938 0.000000
5 H 2.103938 2.427032 3.050630 1.070000 0.000000
6 C 2.511867 3.494278 2.693941 1.540000 2.271265
7 H 2.802562 3.810266 2.735482 2.148263 2.953204
8 H 2.803978 3.811307 2.738080 2.148263 2.952140
9 C 3.789832 4.621889 4.178181 2.514809 2.639087
10 H 4.621889 5.536307 4.828588 3.444314 3.693885
11 H 4.024657 4.736386 4.539330 2.732904 2.606913
12 C 4.211947 4.862243 4.767957 2.948974 2.727348
13 H 4.217492 4.864036 4.674811 3.154272 3.101241
14 C 5.101228 5.567230 5.818531 3.817213 3.236237
15 H 5.770704 6.141092 6.512527 4.576428 3.945453
16 H 5.387892 5.816016 6.150487 4.071821 3.393450
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 C 1.540000 2.148263 2.148263 0.000000
10 H 2.148263 2.468789 2.468903 1.070000 0.000000
11 H 2.148263 2.468903 3.024610 1.070000 1.747303
12 C 2.514809 3.444314 2.732904 1.540000 2.148263
13 H 2.760328 3.781431 2.572127 2.271265 2.726109
14 C 3.679205 4.531648 4.052809 2.511867 3.079329
15 H 4.551313 5.476603 4.772956 3.492151 3.990957
16 H 3.974521 4.654644 4.570809 2.696707 3.258767
11 12 13 14 15
11 H 0.000000
12 C 2.148263 0.000000
13 H 3.090313 1.070000 0.000000
14 C 2.609306 1.355200 2.103938 0.000000
15 H 3.676398 2.107479 2.429165 1.070000 0.000000
16 H 2.358930 2.103938 3.048925 1.070000 1.852234
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.631396 -0.689408 0.045797
2 1 0 3.040326 -1.650823 -0.185195
3 1 0 3.252741 0.062634 0.485415
4 6 0 1.329210 -0.420958 -0.216526
5 1 0 0.707864 -1.172999 -0.656144
6 6 0 0.740656 0.962761 0.115930
7 1 0 1.273325 1.716380 -0.425572
8 1 0 0.832115 1.146297 1.166096
9 6 0 -0.746175 0.997680 -0.283712
10 1 0 -1.155064 1.959147 -0.052867
11 1 0 -0.837646 0.813986 -1.333850
12 6 0 -1.512862 -0.086816 0.495814
13 1 0 -1.292876 -0.256734 1.529078
14 6 0 -2.465211 -0.826701 -0.122382
15 1 0 -3.067144 -1.509009 0.440674
16 1 0 -2.615723 -0.728233 -1.177157
---------------------------------------------------------------------
Rotational constants (GHZ): 7.4459526 1.8462552 1.5995848
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 216.2821967740 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.680011805 A.U. after 12 cycles
Convg = 0.3148D-08 -V/T = 2.0024
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17899 -11.17316 -11.16695 -11.16474 -11.16143
Alpha occ. eigenvalues -- -11.15592 -1.09556 -1.03729 -0.97249 -0.85551
Alpha occ. eigenvalues -- -0.76868 -0.75592 -0.64237 -0.61956 -0.61830
Alpha occ. eigenvalues -- -0.60033 -0.54668 -0.53184 -0.49328 -0.48153
Alpha occ. eigenvalues -- -0.46704 -0.35581 -0.34689
Alpha virt. eigenvalues -- 0.16103 0.20070 0.28941 0.29409 0.30487
Alpha virt. eigenvalues -- 0.31266 0.33121 0.35405 0.37208 0.37643
Alpha virt. eigenvalues -- 0.38720 0.39471 0.45298 0.48775 0.50589
Alpha virt. eigenvalues -- 0.55599 0.58039 0.88037 0.88971 0.93811
Alpha virt. eigenvalues -- 0.97529 0.99171 1.00866 1.02279 1.02638
Alpha virt. eigenvalues -- 1.05545 1.09921 1.10058 1.10313 1.17381
Alpha virt. eigenvalues -- 1.18706 1.22143 1.29373 1.32252 1.35593
Alpha virt. eigenvalues -- 1.36883 1.38177 1.38952 1.42546 1.42676
Alpha virt. eigenvalues -- 1.44398 1.46880 1.59909 1.64109 1.67799
Alpha virt. eigenvalues -- 1.73981 1.76885 2.02988 2.09321 2.21154
Alpha virt. eigenvalues -- 2.55576
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.218767 0.394615 0.400533 0.539071 -0.037784 -0.086464
2 H 0.394615 0.463871 -0.019254 -0.049935 -0.001260 0.002484
3 H 0.400533 -0.019254 0.467347 -0.055388 0.001928 -0.001064
4 C 0.539071 -0.049935 -0.055388 5.308785 0.396238 0.264753
5 H -0.037784 -0.001260 0.001928 0.396238 0.431890 -0.033529
6 C -0.086464 0.002484 -0.001064 0.264753 -0.033529 5.463379
7 H -0.001783 -0.000016 0.000770 -0.044664 0.001548 0.389715
8 H -0.001732 -0.000019 0.000793 -0.046864 0.001587 0.387810
9 C 0.003062 -0.000069 0.000002 -0.084356 -0.004923 0.246949
10 H -0.000054 0.000000 0.000001 0.004083 0.000152 -0.044824
11 H 0.000019 0.000000 0.000003 -0.000936 0.001080 -0.042804
12 C 0.000049 -0.000002 -0.000003 -0.005395 0.004442 -0.093327
13 H -0.000029 0.000000 0.000001 0.000358 0.000192 -0.001075
14 C 0.000012 0.000000 0.000000 -0.000507 0.001523 0.002439
15 H 0.000000 0.000000 0.000000 -0.000002 0.000027 -0.000079
16 H 0.000000 0.000000 0.000000 0.000005 0.000055 0.000050
7 8 9 10 11 12
1 C -0.001783 -0.001732 0.003062 -0.000054 0.000019 0.000049
2 H -0.000016 -0.000019 -0.000069 0.000000 0.000000 -0.000002
3 H 0.000770 0.000793 0.000002 0.000001 0.000003 -0.000003
4 C -0.044664 -0.046864 -0.084356 0.004083 -0.000936 -0.005395
5 H 0.001548 0.001587 -0.004923 0.000152 0.001080 0.004442
6 C 0.389715 0.387810 0.246949 -0.044824 -0.042804 -0.093327
7 H 0.483462 -0.022461 -0.039150 -0.001386 -0.001654 0.003952
8 H -0.022461 0.494514 -0.042986 -0.001451 0.003190 -0.002037
9 C -0.039150 -0.042986 5.434476 0.390510 0.391875 0.277864
10 H -0.001386 -0.001451 0.390510 0.489320 -0.021580 -0.045264
11 H -0.001654 0.003190 0.391875 -0.021580 0.490053 -0.048369
12 C 0.003952 -0.002037 0.277864 -0.045264 -0.048369 5.300878
13 H 0.000003 0.001825 -0.032491 0.000505 0.001759 0.396515
14 C -0.000067 0.000044 -0.083424 -0.000702 0.001223 0.535681
15 H 0.000001 0.000001 0.002620 -0.000059 0.000073 -0.050894
16 H 0.000000 0.000002 -0.001603 0.000108 0.002079 -0.054613
13 14 15 16
1 C -0.000029 0.000012 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000001 0.000000 0.000000 0.000000
4 C 0.000358 -0.000507 -0.000002 0.000005
5 H 0.000192 0.001523 0.000027 0.000055
6 C -0.001075 0.002439 -0.000079 0.000050
7 H 0.000003 -0.000067 0.000001 0.000000
8 H 0.001825 0.000044 0.000001 0.000002
9 C -0.032491 -0.083424 0.002620 -0.001603
10 H 0.000505 -0.000702 -0.000059 0.000108
11 H 0.001759 0.001223 0.000073 0.002079
12 C 0.396515 0.535681 -0.050894 -0.054613
13 H 0.442037 -0.038315 -0.001270 0.001999
14 C -0.038315 5.215162 0.393519 0.399446
15 H -0.001270 0.393519 0.463608 -0.018978
16 H 0.001999 0.399446 -0.018978 0.463958
Mulliken atomic charges:
1
1 C -0.428282
2 H 0.209584
3 H 0.204333
4 C -0.225248
5 H 0.236834
6 C -0.454411
7 H 0.231732
8 H 0.227784
9 C -0.458357
10 H 0.230642
11 H 0.223991
12 C -0.219477
13 H 0.227985
14 C -0.426034
15 H 0.211432
16 H 0.207493
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.014365
2 H 0.000000
3 H 0.000000
4 C 0.011586
5 H 0.000000
6 C 0.005104
7 H 0.000000
8 H 0.000000
9 C -0.003725
10 H 0.000000
11 H 0.000000
12 C 0.008508
13 H 0.000000
14 C -0.007108
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 791.4111
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.1174 Y= 0.3833 Z= 0.0373 Tot= 0.4026
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -40.0429 YY= -38.2156 ZZ= -38.7022
XY= 1.3318 XZ= 1.0389 YZ= 0.5336
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.0560 YY= 0.7713 ZZ= 0.2847
XY= 1.3318 XZ= 1.0389 YZ= 0.5336
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 6.6005 YYY= 1.4837 ZZZ= 0.9287 XYY= 1.3530
XXY= -5.4762 XXZ= 1.3242 XZZ= -5.3156 YZZ= 0.5391
YYZ= -0.9851 XYZ= 2.3459
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -804.6113 YYYY= -205.2303 ZZZZ= -80.7264 XXXY= 16.1269
XXXZ= 14.1153 YYYX= -4.4401 YYYZ= 0.9434 ZZZX= 3.7452
ZZZY= 0.5319 XXYY= -156.2937 XXZZ= -151.7633 YYZZ= -49.6485
XXYZ= 0.5548 YYXZ= -5.0242 ZZXY= 5.3270
N-N= 2.162821967740D+02 E-N=-9.706724546924D+02 KE= 2.311285951847D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.050113709 -0.000070544 -0.021421797
2 1 0.004841326 -0.000220877 0.001973779
3 1 0.004918243 0.000289995 0.002974656
4 6 0.058398598 -0.001156413 0.011894652
5 1 -0.003517135 0.000306281 -0.002606859
6 6 -0.021126513 -0.004343293 0.020675281
7 1 0.007279346 -0.006909453 -0.003485039
8 1 0.006062354 0.007148413 -0.004153682
9 6 0.008823913 0.028365447 0.013326795
10 1 -0.001838593 -0.000645711 -0.011278863
11 1 -0.006074853 -0.007592987 0.000930788
12 6 -0.051210488 -0.025823514 0.009125922
13 1 0.003495608 0.001660199 -0.006388602
14 6 0.050073739 0.009795737 -0.014990663
15 1 -0.003601018 -0.001354586 0.005670867
16 1 -0.006410818 0.000551307 -0.002247235
-------------------------------------------------------------------
Cartesian Forces: Max 0.058398598 RMS 0.017882901
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.043160641 RMS 0.009068874
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356
Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669
Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983
Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.58282110D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05775322 RMS(Int)= 0.00124955
Iteration 2 RMS(Cart)= 0.00181336 RMS(Int)= 0.00017550
Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00017550
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017550
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.00197 0.00000 0.00509 0.00509 2.02709
R2 2.02201 0.00278 0.00000 0.00717 0.00717 2.02917
R3 2.56096 -0.04316 0.00000 -0.07775 -0.07775 2.48321
R4 2.02201 0.00175 0.00000 0.00451 0.00451 2.02652
R5 2.91018 -0.00719 0.00000 -0.02387 -0.02387 2.88631
R6 2.02201 0.01024 0.00000 0.02638 0.02638 2.04839
R7 2.02201 0.01008 0.00000 0.02596 0.02596 2.04797
R8 2.91018 0.00830 0.00000 0.02757 0.02757 2.93775
R9 2.02201 0.01128 0.00000 0.02906 0.02906 2.05107
R10 2.02201 0.00937 0.00000 0.02414 0.02414 2.04615
R11 2.91018 -0.01170 0.00000 -0.03886 -0.03886 2.87132
R12 2.02201 0.00304 0.00000 0.00782 0.00782 2.02983
R13 2.56096 -0.04213 0.00000 -0.07589 -0.07589 2.48506
R14 2.02201 0.00208 0.00000 0.00535 0.00535 2.02736
R15 2.02201 0.00217 0.00000 0.00560 0.00560 2.02761
A1 2.09241 -0.00665 0.00000 -0.03784 -0.03784 2.05458
A2 2.09836 0.00314 0.00000 0.01784 0.01784 2.11619
A3 2.09241 0.00352 0.00000 0.02000 0.02000 2.11242
A4 2.09241 -0.00261 0.00000 -0.00521 -0.00521 2.08720
A5 2.09836 0.01334 0.00000 0.05657 0.05657 2.15493
A6 2.09241 -0.01073 0.00000 -0.05136 -0.05136 2.04105
A7 1.91063 -0.00447 0.00000 -0.01952 -0.02001 1.89062
A8 1.91063 -0.00295 0.00000 -0.00721 -0.00759 1.90304
A9 1.91063 0.01182 0.00000 0.05770 0.05741 1.96805
A10 1.91063 0.00016 0.00000 -0.02431 -0.02458 1.88605
A11 1.91063 -0.00155 0.00000 0.00128 0.00128 1.91191
A12 1.91063 -0.00301 0.00000 -0.00795 -0.00817 1.90246
A13 1.91063 -0.00165 0.00000 -0.00021 -0.00002 1.91061
A14 1.91063 -0.00191 0.00000 0.00155 0.00139 1.91203
A15 1.91063 0.01128 0.00000 0.05463 0.05438 1.96501
A16 1.91063 0.00019 0.00000 -0.02183 -0.02215 1.88848
A17 1.91063 -0.00445 0.00000 -0.02271 -0.02311 1.88753
A18 1.91063 -0.00346 0.00000 -0.01143 -0.01208 1.89855
A19 2.09241 -0.01176 0.00000 -0.05654 -0.05654 2.03588
A20 2.09836 0.01434 0.00000 0.06080 0.06080 2.15916
A21 2.09241 -0.00257 0.00000 -0.00426 -0.00426 2.08815
A22 2.09836 0.00336 0.00000 0.01912 0.01912 2.11748
A23 2.09241 0.00324 0.00000 0.01844 0.01844 2.11085
A24 2.09241 -0.00660 0.00000 -0.03756 -0.03756 2.05486
D1 0.00000 0.00021 0.00000 0.00505 0.00506 0.00506
D2 3.14159 0.00018 0.00000 0.00400 0.00399 -3.13760
D3 3.14159 0.00027 0.00000 0.00649 0.00650 -3.13510
D4 0.00000 0.00024 0.00000 0.00543 0.00542 0.00542
D5 1.04526 -0.00231 0.00000 -0.02346 -0.02324 1.02202
D6 -1.04914 0.00204 0.00000 0.02268 0.02260 -1.02653
D7 3.13965 0.00030 0.00000 0.00149 0.00133 3.14098
D8 -2.09633 -0.00234 0.00000 -0.02451 -0.02428 -2.12062
D9 2.09246 0.00201 0.00000 0.02162 0.02156 2.11401
D10 -0.00194 0.00027 0.00000 0.00044 0.00028 -0.00166
D11 -3.14143 0.00140 0.00000 0.02940 0.02944 -3.11199
D12 -1.04704 -0.00054 0.00000 0.00348 0.00323 -1.04381
D13 1.04736 0.00096 0.00000 0.02388 0.02382 1.07118
D14 -1.04704 0.00222 0.00000 0.04161 0.04188 -1.00516
D15 1.04736 0.00028 0.00000 0.01569 0.01567 1.06303
D16 -3.14143 0.00177 0.00000 0.03609 0.03626 -3.10518
D17 1.04736 -0.00038 0.00000 0.00776 0.00784 1.05520
D18 -3.14143 -0.00232 0.00000 -0.01816 -0.01837 3.12338
D19 -1.04704 -0.00082 0.00000 0.00224 0.00222 -1.04482
D20 0.71209 0.00040 0.00000 0.02394 0.02383 0.73592
D21 -2.42950 0.00040 0.00000 0.02418 0.02407 -2.40543
D22 -1.38230 -0.00177 0.00000 0.00464 0.00496 -1.37734
D23 1.75929 -0.00176 0.00000 0.00489 0.00520 1.76449
D24 2.80649 0.00284 0.00000 0.05229 0.05208 2.85857
D25 -0.33510 0.00285 0.00000 0.05253 0.05232 -0.28278
D26 -3.03164 -0.00375 0.00000 -0.08787 -0.08788 -3.11951
D27 0.10995 -0.00372 0.00000 -0.08736 -0.08736 0.02259
D28 0.10995 -0.00374 0.00000 -0.08763 -0.08763 0.02232
D29 -3.03164 -0.00372 0.00000 -0.08712 -0.08712 -3.11876
Item Value Threshold Converged?
Maximum Force 0.043161 0.000450 NO
RMS Force 0.009069 0.000300 NO
Maximum Displacement 0.161413 0.001800 NO
RMS Displacement 0.057353 0.001200 NO
Predicted change in Energy=-8.609773D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.039402 -0.022075 0.005762
2 1 0 0.054754 -0.044835 1.078102
3 1 0 0.982697 -0.003939 -0.506972
4 6 0 -1.093634 -0.014957 -0.659764
5 1 0 -2.022508 -0.027451 -0.123994
6 6 0 -1.174597 0.011959 -2.184747
7 1 0 -0.652954 -0.857021 -2.569109
8 1 0 -0.667323 0.897220 -2.550087
9 6 0 -2.637976 0.014292 -2.709398
10 1 0 -2.633208 0.003458 -3.794711
11 1 0 -3.147982 -0.876407 -2.364501
12 6 0 -3.420075 1.233946 -2.251733
13 1 0 -2.905514 2.176256 -2.284225
14 6 0 -4.664517 1.186670 -1.829293
15 1 0 -5.187292 2.075648 -1.533667
16 1 0 -5.191471 0.253993 -1.768571
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072691 0.000000
3 H 1.073793 1.837175 0.000000
4 C 1.314057 2.083234 2.081974 0.000000
5 H 2.065995 2.400074 3.029601 1.072387 0.000000
6 C 2.504652 3.487221 2.732965 1.527368 2.228724
7 H 2.794003 3.802978 2.766859 2.132808 2.922748
8 H 2.806587 3.817410 2.776503 2.141759 2.928732
9 C 3.813368 4.647521 4.237958 2.566486 2.657980
10 H 4.646191 5.565230 4.887131 3.492638 3.721300
11 H 4.062936 4.774991 4.612387 2.805097 2.647129
12 C 4.317621 4.979711 4.894992 3.083254 2.841055
13 H 4.330038 5.000168 4.798965 3.274630 3.209770
14 C 5.191854 5.678122 5.920904 3.944986 3.370808
15 H 5.838545 6.228711 6.591475 4.678929 4.052908
16 H 5.530507 5.976264 6.307021 4.253711 3.581365
6 7 8 9 10
6 C 0.000000
7 H 1.083961 0.000000
8 H 1.083738 1.754402 0.000000
9 C 1.554588 2.172368 2.165275 0.000000
10 H 2.172465 2.482726 2.492509 1.085378 0.000000
11 H 2.171578 2.503478 3.055137 1.082776 1.756319
12 C 2.557325 3.482790 2.789273 1.519437 2.124627
13 H 2.773113 3.788926 2.591548 2.219558 2.660220
14 C 3.699437 4.562525 4.071963 2.501183 3.064159
15 H 4.558995 5.498446 4.780369 3.482893 3.991195
16 H 4.045622 4.740607 4.635993 2.731839 3.273029
11 12 13 14 15
11 H 0.000000
12 C 2.130807 0.000000
13 H 3.063330 1.074140 0.000000
14 C 2.615839 1.315039 2.068897 0.000000
15 H 3.682893 2.084979 2.404157 1.072833 0.000000
16 H 2.410142 2.081249 3.030940 1.072965 1.836743
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.675475 -0.664822 0.048062
2 1 0 3.108235 -1.616337 -0.192780
3 1 0 3.310740 0.072206 0.502219
4 6 0 1.411161 -0.408144 -0.201685
5 1 0 0.796163 -1.163368 -0.650492
6 6 0 0.744602 0.929075 0.115167
7 1 0 1.277874 1.709777 -0.415019
8 1 0 0.831723 1.124512 1.177571
9 6 0 -0.757490 0.961897 -0.284063
10 1 0 -1.168947 1.941885 -0.064130
11 1 0 -0.853551 0.785758 -1.348089
12 6 0 -1.581846 -0.075301 0.459812
13 1 0 -1.374267 -0.195064 1.506877
14 6 0 -2.511969 -0.811931 -0.107261
15 1 0 -3.085480 -1.519677 0.459442
16 1 0 -2.722088 -0.724336 -1.155799
---------------------------------------------------------------------
Rotational constants (GHZ): 7.8293240 1.7657160 1.5491967
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 215.8868620979 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.688230922 A.U. after 11 cycles
Convg = 0.7341D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001121020 -0.000000725 0.000251126
2 1 0.002272882 -0.000035597 0.000197769
3 1 0.002397665 -0.000052224 0.002103335
4 6 -0.000905598 0.000393821 -0.005129769
5 1 -0.002678711 0.000142006 -0.000408006
6 6 -0.006691390 0.000165828 0.004571304
7 1 -0.000330058 0.000401938 -0.002739222
8 1 0.000872529 0.000279117 -0.001593885
9 6 0.002458603 0.005564529 0.004149591
10 1 0.002312767 -0.001809080 -0.000660855
11 1 0.000050296 -0.002080083 -0.001472894
12 6 0.002986883 -0.004707821 0.001106092
13 1 0.001587680 0.001059945 -0.002300271
14 6 0.001603614 0.001405166 0.000571037
15 1 -0.001840203 -0.001106727 0.000647471
16 1 -0.002975937 0.000379907 0.000707175
-------------------------------------------------------------------
Cartesian Forces: Max 0.006691390 RMS 0.002321270
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006750035 RMS 0.001885949
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 9.55D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00236 0.00237 0.00238 0.01244 0.01248
Eigenvalues --- 0.02681 0.02681 0.02681 0.02805 0.03961
Eigenvalues --- 0.03980 0.05249 0.05292 0.09226 0.09405
Eigenvalues --- 0.12747 0.12791 0.14711 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16015 0.20799 0.22000
Eigenvalues --- 0.22000 0.23164 0.27959 0.28519 0.29463
Eigenvalues --- 0.36672 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434
Eigenvalues --- 0.53924 0.593591000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.83375642D-03.
Quartic linear search produced a step of 0.02295.
Iteration 1 RMS(Cart)= 0.09060862 RMS(Int)= 0.00419853
Iteration 2 RMS(Cart)= 0.00554749 RMS(Int)= 0.00006170
Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00005926
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005926
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02709 0.00023 0.00012 0.00093 0.00105 2.02814
R2 2.02917 0.00110 0.00016 0.00342 0.00359 2.03276
R3 2.48321 0.00435 -0.00178 0.00355 0.00177 2.48498
R4 2.02652 0.00211 0.00010 0.00602 0.00613 2.03265
R5 2.88631 -0.00299 -0.00055 -0.01202 -0.01256 2.87374
R6 2.04839 0.00049 0.00061 0.00290 0.00350 2.05189
R7 2.04797 0.00117 0.00060 0.00473 0.00533 2.05330
R8 2.93775 -0.00675 0.00063 -0.02234 -0.02170 2.91604
R9 2.05107 0.00069 0.00067 0.00360 0.00426 2.05533
R10 2.04615 0.00122 0.00055 0.00475 0.00530 2.05145
R11 2.87132 -0.00286 -0.00089 -0.01245 -0.01334 2.85798
R12 2.02983 0.00176 0.00018 0.00526 0.00543 2.03527
R13 2.48506 0.00363 -0.00174 0.00231 0.00057 2.48563
R14 2.02736 0.00016 0.00012 0.00075 0.00087 2.02823
R15 2.02761 0.00117 0.00013 0.00352 0.00365 2.03126
A1 2.05458 -0.00356 -0.00087 -0.02456 -0.02543 2.02915
A2 2.11619 0.00104 0.00041 0.00758 0.00799 2.12418
A3 2.11242 0.00252 0.00046 0.01698 0.01744 2.12986
A4 2.08720 0.00032 -0.00012 0.00406 0.00394 2.09114
A5 2.15493 0.00280 0.00130 0.01613 0.01742 2.17235
A6 2.04105 -0.00311 -0.00118 -0.02018 -0.02136 2.01969
A7 1.89062 0.00267 -0.00046 0.02046 0.01995 1.91057
A8 1.90304 0.00131 -0.00017 0.01137 0.01116 1.91420
A9 1.96805 -0.00286 0.00132 -0.00790 -0.00655 1.96149
A10 1.88605 -0.00096 -0.00056 -0.01169 -0.01242 1.87363
A11 1.91191 -0.00088 0.00003 -0.01283 -0.01278 1.89913
A12 1.90246 0.00078 -0.00019 0.00042 0.00022 1.90269
A13 1.91061 -0.00095 0.00000 -0.01581 -0.01579 1.89483
A14 1.91203 0.00045 0.00003 -0.00128 -0.00126 1.91076
A15 1.96501 -0.00309 0.00125 -0.00908 -0.00780 1.95721
A16 1.88848 -0.00091 -0.00051 -0.01097 -0.01173 1.87675
A17 1.88753 0.00268 -0.00053 0.01946 0.01884 1.90637
A18 1.89855 0.00191 -0.00028 0.01784 0.01751 1.91606
A19 2.03588 -0.00335 -0.00130 -0.02146 -0.02283 2.01305
A20 2.15916 0.00342 0.00140 0.01923 0.02055 2.17970
A21 2.08815 -0.00006 -0.00010 0.00224 0.00206 2.09021
A22 2.11748 0.00110 0.00044 0.00804 0.00848 2.12596
A23 2.11085 0.00232 0.00042 0.01564 0.01606 2.12691
A24 2.05486 -0.00342 -0.00086 -0.02368 -0.02455 2.03031
D1 0.00506 0.00005 0.00012 0.00202 0.00214 0.00721
D2 -3.13760 0.00004 0.00009 0.00129 0.00138 -3.13622
D3 -3.13510 -0.00002 0.00015 -0.00014 0.00002 -3.13508
D4 0.00542 -0.00003 0.00012 -0.00087 -0.00075 0.00468
D5 1.02202 0.00066 -0.00053 -0.01324 -0.01371 1.00831
D6 -1.02653 -0.00041 0.00052 -0.01702 -0.01656 -1.04309
D7 3.14098 -0.00044 0.00003 -0.02032 -0.02030 3.12068
D8 -2.12062 0.00065 -0.00056 -0.01394 -0.01443 -2.13505
D9 2.11401 -0.00042 0.00049 -0.01772 -0.01728 2.09674
D10 -0.00166 -0.00045 0.00001 -0.02102 -0.02103 -0.02268
D11 -3.11199 0.00058 0.00068 0.02267 0.02333 -3.08867
D12 -1.04381 -0.00082 0.00007 -0.00086 -0.00077 -1.04457
D13 1.07118 -0.00014 0.00055 0.01488 0.01539 1.08657
D14 -1.00516 0.00147 0.00096 0.03447 0.03541 -0.96975
D15 1.06303 0.00006 0.00036 0.01094 0.01132 1.07435
D16 -3.10518 0.00075 0.00083 0.02668 0.02748 -3.07769
D17 1.05520 0.00025 0.00018 0.01315 0.01334 1.06854
D18 3.12338 -0.00115 -0.00042 -0.01038 -0.01075 3.11263
D19 -1.04482 -0.00047 0.00005 0.00536 0.00541 -1.03941
D20 0.73592 0.00042 0.00055 0.16361 0.16407 0.89999
D21 -2.40543 0.00010 0.00055 0.14048 0.14106 -2.26437
D22 -1.37734 0.00174 0.00011 0.17590 0.17607 -1.20127
D23 1.76449 0.00142 0.00012 0.15277 0.15305 1.91755
D24 2.85857 0.00030 0.00120 0.16849 0.16954 3.02812
D25 -0.28278 -0.00002 0.00120 0.14535 0.14653 -0.13625
D26 -3.11951 0.00004 -0.00202 0.00386 0.00193 -3.11758
D27 0.02259 -0.00013 -0.00201 -0.00226 -0.00418 0.01841
D28 0.02232 -0.00029 -0.00201 -0.01993 -0.02202 0.00030
D29 -3.11876 -0.00047 -0.00200 -0.02605 -0.02813 3.13630
Item Value Threshold Converged?
Maximum Force 0.006750 0.000450 NO
RMS Force 0.001886 0.000300 NO
Maximum Displacement 0.418355 0.001800 NO
RMS Displacement 0.090860 0.001200 NO
Predicted change in Energy=-1.078248D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.018529 -0.030241 0.026135
2 1 0 -0.034872 -0.066054 1.098657
3 1 0 0.953259 -0.010714 -0.434688
4 6 0 -1.126594 -0.012138 -0.681729
5 1 0 -2.079763 -0.026722 -0.183498
6 6 0 -1.176663 0.031493 -2.200998
7 1 0 -0.641152 -0.822142 -2.605385
8 1 0 -0.675609 0.927102 -2.557981
9 6 0 -2.621685 0.014255 -2.742093
10 1 0 -2.584275 -0.007435 -3.828867
11 1 0 -3.120318 -0.892473 -2.413923
12 6 0 -3.412181 1.223602 -2.295010
13 1 0 -2.941966 2.175091 -2.478120
14 6 0 -4.604253 1.180344 -1.740744
15 1 0 -5.130999 2.072818 -1.461479
16 1 0 -5.106596 0.249974 -1.547187
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073245 0.000000
3 H 1.075691 1.824997 0.000000
4 C 1.314992 2.089148 2.094473 0.000000
5 H 2.071869 2.413928 3.043448 1.075629 0.000000
6 C 2.511017 3.492983 2.767346 1.520720 2.211173
7 H 2.817740 3.828730 2.812914 2.142945 2.927085
8 H 2.833004 3.842904 2.835680 2.146132 2.918835
9 C 3.800195 4.631351 4.254993 2.545799 2.615677
10 H 4.630832 5.548278 4.902510 3.468333 3.680166
11 H 4.039606 4.747754 4.613990 2.783959 2.609038
12 C 4.298454 4.958468 4.903203 3.058372 2.792334
13 H 4.436356 5.125159 4.911836 3.362524 3.294945
14 C 5.061249 5.522223 5.831838 3.825917 3.202355
15 H 5.724788 6.090942 6.512572 4.581519 3.918079
16 H 5.333131 5.729114 6.166641 4.081439 3.331356
6 7 8 9 10
6 C 0.000000
7 H 1.085815 0.000000
8 H 1.086558 1.750225 0.000000
9 C 1.543103 2.154242 2.157405 0.000000
10 H 2.152404 2.436469 2.476190 1.087634 0.000000
11 H 2.162602 2.487543 3.050936 1.085581 1.752912
12 C 2.535252 3.458324 2.765121 1.512378 2.133916
13 H 2.790717 3.780654 2.588480 2.200335 2.591502
14 C 3.644182 4.523685 4.020728 2.508593 3.138692
15 H 4.511171 5.463336 4.729216 3.489171 4.051886
16 H 3.989934 4.712686 4.594982 2.767336 3.410928
11 12 13 14 15
11 H 0.000000
12 C 2.139415 0.000000
13 H 3.073415 1.077016 0.000000
14 C 2.636628 1.315339 2.072786 0.000000
15 H 3.707147 2.090521 2.415758 1.073294 0.000000
16 H 2.449840 2.092422 3.042751 1.074897 1.825021
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.637259 -0.686727 0.061420
2 1 0 3.050621 -1.651289 -0.163538
3 1 0 3.311612 0.030907 0.494270
4 6 0 1.376600 -0.401530 -0.180671
5 1 0 0.732042 -1.148537 -0.609043
6 6 0 0.728139 0.943751 0.106216
7 1 0 1.262907 1.724218 -0.426596
8 1 0 0.801930 1.166632 1.167106
9 6 0 -0.756284 0.982032 -0.313532
10 1 0 -1.141822 1.982689 -0.131891
11 1 0 -0.836327 0.789170 -1.378841
12 6 0 -1.591147 -0.019948 0.452189
13 1 0 -1.491102 0.019899 1.523808
14 6 0 -2.417706 -0.884735 -0.094673
15 1 0 -3.003530 -1.560495 0.498722
16 1 0 -2.547501 -0.950248 -1.159692
---------------------------------------------------------------------
Rotational constants (GHZ): 7.4291477 1.8346132 1.5855478
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 216.6626914468 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689302300 A.U. after 12 cycles
Convg = 0.2633D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001096469 -0.000248024 0.000613042
2 1 0.000084500 0.000066265 0.000096111
3 1 -0.000147493 0.000006866 0.000204751
4 6 -0.001327840 -0.000295560 -0.001489467
5 1 0.000528133 0.000254793 0.000162418
6 6 0.000898324 0.000189820 0.001241376
7 1 0.000354640 0.000648418 0.000087884
8 1 -0.000022838 -0.000438948 0.000108803
9 6 -0.001707573 -0.000024833 0.000424747
10 1 -0.000209651 0.000323428 0.000579839
11 1 -0.000067524 0.000303363 -0.000598601
12 6 0.001446021 -0.000754688 -0.003078857
13 1 0.000006269 -0.000011019 0.000109530
14 6 -0.001030767 -0.000098873 0.001204165
15 1 0.000056599 -0.000030602 0.000313567
16 1 0.000042732 0.000109594 0.000020691
-------------------------------------------------------------------
Cartesian Forces: Max 0.003078857 RMS 0.000765587
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001732291 RMS 0.000443698
Search for a local minimum.
Step number 3 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 9.94D-01 RLast= 4.06D-01 DXMaxT set to 6.00D-01
Eigenvalues --- 0.00212 0.00237 0.00246 0.01259 0.01324
Eigenvalues --- 0.02681 0.02681 0.02687 0.02782 0.03965
Eigenvalues --- 0.03976 0.05193 0.05344 0.09134 0.09604
Eigenvalues --- 0.12715 0.12881 0.14603 0.15999 0.16000
Eigenvalues --- 0.16000 0.16012 0.16085 0.20577 0.21997
Eigenvalues --- 0.22014 0.23111 0.27552 0.28521 0.31184
Eigenvalues --- 0.37090 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37358 0.37441
Eigenvalues --- 0.53935 0.592161000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.71690196D-04.
Quartic linear search produced a step of 0.14913.
Iteration 1 RMS(Cart)= 0.07653665 RMS(Int)= 0.00327681
Iteration 2 RMS(Cart)= 0.00490211 RMS(Int)= 0.00006111
Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00006038
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006038
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02814 0.00009 0.00016 0.00030 0.00045 2.02859
R2 2.03276 -0.00022 0.00053 -0.00071 -0.00017 2.03259
R3 2.48498 0.00137 0.00026 0.00194 0.00221 2.48718
R4 2.03265 -0.00040 0.00091 -0.00135 -0.00044 2.03221
R5 2.87374 -0.00040 -0.00187 -0.00140 -0.00327 2.87047
R6 2.05189 -0.00037 0.00052 -0.00094 -0.00042 2.05147
R7 2.05330 -0.00041 0.00079 -0.00113 -0.00034 2.05296
R8 2.91604 0.00173 -0.00324 0.00785 0.00461 2.92065
R9 2.05533 -0.00059 0.00064 -0.00162 -0.00098 2.05435
R10 2.05145 -0.00040 0.00079 -0.00113 -0.00034 2.05111
R11 2.85798 -0.00132 -0.00199 -0.00517 -0.00716 2.85083
R12 2.03527 -0.00003 0.00081 -0.00018 0.00063 2.03590
R13 2.48563 0.00149 0.00008 0.00227 0.00235 2.48798
R14 2.02823 0.00003 0.00013 0.00011 0.00024 2.02847
R15 2.03126 -0.00011 0.00054 -0.00040 0.00015 2.03141
A1 2.02915 -0.00014 -0.00379 -0.00050 -0.00429 2.02486
A2 2.12418 0.00003 0.00119 0.00015 0.00134 2.12552
A3 2.12986 0.00011 0.00260 0.00035 0.00295 2.13281
A4 2.09114 -0.00046 0.00059 -0.00330 -0.00272 2.08842
A5 2.17235 0.00015 0.00260 0.00077 0.00336 2.17572
A6 2.01969 0.00031 -0.00319 0.00253 -0.00066 2.01903
A7 1.91057 -0.00028 0.00298 -0.00303 -0.00007 1.91051
A8 1.91420 -0.00010 0.00166 -0.00053 0.00112 1.91533
A9 1.96149 0.00039 -0.00098 0.00396 0.00299 1.96448
A10 1.87363 -0.00020 -0.00185 -0.00476 -0.00664 1.86699
A11 1.89913 0.00016 -0.00191 0.00275 0.00084 1.89997
A12 1.90269 0.00000 0.00003 0.00124 0.00127 1.90396
A13 1.89483 0.00044 -0.00235 0.00326 0.00090 1.89573
A14 1.91076 0.00014 -0.00019 0.00311 0.00292 1.91368
A15 1.95721 -0.00028 -0.00116 -0.00034 -0.00150 1.95571
A16 1.87675 -0.00015 -0.00175 -0.00136 -0.00314 1.87361
A17 1.90637 -0.00037 0.00281 -0.00687 -0.00407 1.90229
A18 1.91606 0.00023 0.00261 0.00212 0.00472 1.92078
A19 2.01305 0.00000 -0.00340 0.00054 -0.00314 2.00990
A20 2.17970 0.00006 0.00306 0.00047 0.00325 2.18295
A21 2.09021 -0.00006 0.00031 -0.00009 -0.00007 2.09014
A22 2.12596 0.00009 0.00126 0.00053 0.00178 2.12773
A23 2.12691 -0.00001 0.00239 -0.00044 0.00194 2.12885
A24 2.03031 -0.00007 -0.00366 -0.00004 -0.00372 2.02659
D1 0.00721 -0.00003 0.00032 -0.00005 0.00027 0.00747
D2 -3.13622 -0.00009 0.00021 -0.00494 -0.00473 -3.14096
D3 -3.13508 0.00004 0.00000 0.00303 0.00303 -3.13205
D4 0.00468 -0.00002 -0.00011 -0.00186 -0.00197 0.00271
D5 1.00831 -0.00034 -0.00204 -0.05110 -0.05313 0.95518
D6 -1.04309 0.00012 -0.00247 -0.04323 -0.04571 -1.08880
D7 3.12068 -0.00008 -0.00303 -0.04710 -0.05013 3.07055
D8 -2.13505 -0.00040 -0.00215 -0.05581 -0.05796 -2.19300
D9 2.09674 0.00006 -0.00258 -0.04795 -0.05053 2.04620
D10 -0.02268 -0.00013 -0.00314 -0.05182 -0.05496 -0.07764
D11 -3.08867 -0.00004 0.00348 0.02856 0.03203 -3.05663
D12 -1.04457 0.00010 -0.00011 0.03052 0.03041 -1.01416
D13 1.08657 0.00030 0.00230 0.03518 0.03747 1.12404
D14 -0.96975 -0.00003 0.00528 0.02920 0.03448 -0.93526
D15 1.07435 0.00011 0.00169 0.03117 0.03286 1.10721
D16 -3.07769 0.00032 0.00410 0.03583 0.03992 -3.03777
D17 1.06854 -0.00018 0.00199 0.02574 0.02773 1.09626
D18 3.11263 -0.00004 -0.00160 0.02770 0.02610 3.13873
D19 -1.03941 0.00017 0.00081 0.03236 0.03316 -1.00625
D20 0.89999 0.00004 0.02447 0.07831 0.10279 1.00278
D21 -2.26437 0.00057 0.02104 0.12561 0.14664 -2.11773
D22 -1.20127 -0.00008 0.02626 0.07908 0.10536 -1.09592
D23 1.91755 0.00045 0.02283 0.12638 0.14921 2.06676
D24 3.02812 0.00019 0.02528 0.08354 0.10883 3.13694
D25 -0.13625 0.00072 0.02185 0.13084 0.15268 0.01643
D26 -3.11758 -0.00054 0.00029 -0.03605 -0.03576 3.12984
D27 0.01841 -0.00025 -0.00062 -0.02360 -0.02423 -0.00581
D28 0.00030 0.00001 -0.00328 0.01321 0.00993 0.01023
D29 3.13630 0.00031 -0.00420 0.02565 0.02146 -3.12543
Item Value Threshold Converged?
Maximum Force 0.001732 0.000450 NO
RMS Force 0.000444 0.000300 NO
Maximum Displacement 0.323667 0.001800 NO
RMS Displacement 0.076669 0.001200 NO
Predicted change in Energy=-2.364937D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.054650 -0.057969 0.041305
2 1 0 -0.088533 -0.103474 1.113290
3 1 0 0.926213 -0.056733 -0.400076
4 6 0 -1.150782 -0.004688 -0.685284
5 1 0 -2.110744 0.000670 -0.200592
6 6 0 -1.179078 0.060452 -2.202612
7 1 0 -0.612010 -0.770316 -2.610985
8 1 0 -0.693629 0.971946 -2.539866
9 6 0 -2.615357 0.012524 -2.771389
10 1 0 -2.557921 -0.024575 -3.856351
11 1 0 -3.108107 -0.896783 -2.442070
12 6 0 -3.426593 1.217277 -2.363573
13 1 0 -3.007960 2.168642 -2.647010
14 6 0 -4.556725 1.175447 -1.689448
15 1 0 -5.087838 2.067393 -1.416339
16 1 0 -4.998480 0.246945 -1.375910
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073485 0.000000
3 H 1.075599 1.822683 0.000000
4 C 1.316160 2.091172 2.097132 0.000000
5 H 2.071105 2.413808 3.044043 1.075397 0.000000
6 C 2.512673 3.494477 2.774008 1.518989 2.208994
7 H 2.802273 3.819547 2.786297 2.141212 2.941193
8 H 2.851572 3.855933 2.874155 2.145292 2.902377
9 C 3.804397 4.635626 4.262703 2.548943 2.619880
10 H 4.632408 5.549904 4.907755 3.469309 3.683093
11 H 4.024221 4.731569 4.599039 2.777274 2.612350
12 C 4.333554 4.997560 4.942200 3.080449 2.808928
13 H 4.572404 5.274981 5.047646 3.467109 3.389699
14 C 4.978504 5.427313 5.765706 3.741860 3.095096
15 H 5.654633 6.008722 6.458600 4.508699 3.822627
16 H 5.151983 5.516021 6.012193 3.917277 3.127466
6 7 8 9 10
6 C 0.000000
7 H 1.085593 0.000000
8 H 1.086380 1.745623 0.000000
9 C 1.545542 2.156841 2.160354 0.000000
10 H 2.154830 2.427681 2.490336 1.087114 0.000000
11 H 2.166747 2.505000 3.054736 1.085399 1.750326
12 C 2.532879 3.454507 2.749611 1.508592 2.127245
13 H 2.826086 3.792011 2.607621 2.195098 2.544649
14 C 3.593752 4.493997 3.960825 2.508366 3.182883
15 H 4.463680 5.432569 4.665982 3.488813 4.090290
16 H 3.912294 4.669192 4.517982 2.771569 3.490364
11 12 13 14 15
11 H 0.000000
12 C 2.139355 0.000000
13 H 3.073899 1.077352 0.000000
14 C 2.638005 1.316584 2.074135 0.000000
15 H 3.709150 2.092770 2.418821 1.073423 0.000000
16 H 2.453227 2.094719 3.044796 1.074974 1.823088
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.628808 -0.677980 0.068900
2 1 0 3.041137 -1.647799 -0.135572
3 1 0 3.312111 0.050636 0.467809
4 6 0 1.361415 -0.402340 -0.154734
5 1 0 0.712099 -1.164856 -0.546447
6 6 0 0.710682 0.944576 0.109261
7 1 0 1.262643 1.721178 -0.411067
8 1 0 0.761951 1.175324 1.169614
9 6 0 -0.765294 0.989513 -0.347004
10 1 0 -1.140466 2.000515 -0.209387
11 1 0 -0.826728 0.762924 -1.406709
12 6 0 -1.629967 0.033943 0.437264
13 1 0 -1.626209 0.183149 1.504227
14 6 0 -2.340210 -0.944891 -0.083149
15 1 0 -2.930960 -1.602928 0.525323
16 1 0 -2.358186 -1.135066 -1.141015
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2241636 1.8705917 1.6015729
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 216.8966917822 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689512323 A.U. after 11 cycles
Convg = 0.4851D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000372613 -0.000237424 -0.000087054
2 1 -0.000354326 0.000009247 -0.000082136
3 1 -0.000253269 -0.000105522 -0.000265394
4 6 -0.000563855 0.000104533 0.000197920
5 1 0.000462672 0.000341861 0.000206284
6 6 0.001398232 -0.000096865 0.000123801
7 1 0.000042135 0.000136778 0.000133583
8 1 -0.000535976 0.000164396 0.000177847
9 6 -0.001675205 -0.001004842 -0.001456830
10 1 0.000405782 -0.000096120 0.000219496
11 1 0.000230044 0.000338644 0.000131166
12 6 0.001136102 0.000506805 0.001593291
13 1 -0.000750398 -0.000094876 -0.000501434
14 6 -0.000107173 0.000033823 0.000655715
15 1 0.000106022 0.000120074 -0.000366325
16 1 0.000086599 -0.000120512 -0.000679930
-------------------------------------------------------------------
Cartesian Forces: Max 0.001675205 RMS 0.000576052
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000728593 RMS 0.000290872
Search for a local minimum.
Step number 4 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
Trust test= 8.88D-01 RLast= 3.60D-01 DXMaxT set to 8.49D-01
Eigenvalues --- 0.00119 0.00240 0.00343 0.01257 0.01682
Eigenvalues --- 0.02678 0.02681 0.02759 0.02963 0.03941
Eigenvalues --- 0.04025 0.05259 0.05333 0.09170 0.09786
Eigenvalues --- 0.12779 0.12997 0.14990 0.15995 0.16000
Eigenvalues --- 0.16000 0.16005 0.16021 0.20670 0.21953
Eigenvalues --- 0.22052 0.23106 0.27576 0.28558 0.30586
Eigenvalues --- 0.36932 0.37224 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37432
Eigenvalues --- 0.53928 0.596941000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.40782457D-04.
Quartic linear search produced a step of -0.01116.
Iteration 1 RMS(Cart)= 0.06514613 RMS(Int)= 0.00204593
Iteration 2 RMS(Cart)= 0.00287028 RMS(Int)= 0.00001064
Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001026
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 -0.00007 -0.00001 0.00004 0.00004 2.02863
R2 2.03259 -0.00012 0.00000 -0.00046 -0.00046 2.03213
R3 2.48718 -0.00042 -0.00002 0.00050 0.00047 2.48766
R4 2.03221 -0.00032 0.00000 -0.00113 -0.00113 2.03108
R5 2.87047 -0.00004 0.00004 -0.00166 -0.00163 2.86885
R6 2.05147 -0.00013 0.00000 -0.00064 -0.00063 2.05084
R7 2.05296 -0.00016 0.00000 -0.00068 -0.00068 2.05228
R8 2.92065 0.00069 -0.00005 0.00501 0.00496 2.92561
R9 2.05435 -0.00019 0.00001 -0.00110 -0.00109 2.05325
R10 2.05111 -0.00035 0.00000 -0.00116 -0.00116 2.04995
R11 2.85083 0.00029 0.00008 -0.00261 -0.00253 2.84830
R12 2.03590 -0.00024 -0.00001 -0.00037 -0.00037 2.03553
R13 2.48798 -0.00027 -0.00003 0.00085 0.00082 2.48881
R14 2.02847 -0.00005 0.00000 0.00000 -0.00001 2.02847
R15 2.03141 -0.00013 0.00000 -0.00031 -0.00031 2.03110
A1 2.02486 0.00047 0.00005 0.00088 0.00093 2.02579
A2 2.12552 -0.00025 -0.00001 -0.00089 -0.00090 2.12462
A3 2.13281 -0.00022 -0.00003 0.00001 -0.00002 2.13278
A4 2.08842 -0.00008 0.00003 -0.00243 -0.00240 2.08601
A5 2.17572 -0.00060 -0.00004 -0.00109 -0.00113 2.17459
A6 2.01903 0.00068 0.00001 0.00352 0.00352 2.02255
A7 1.91051 -0.00009 0.00000 -0.00030 -0.00030 1.91021
A8 1.91533 -0.00012 -0.00001 -0.00079 -0.00081 1.91452
A9 1.96448 0.00029 -0.00003 0.00251 0.00248 1.96695
A10 1.86699 0.00019 0.00007 -0.00123 -0.00116 1.86583
A11 1.89997 -0.00009 -0.00001 0.00058 0.00057 1.90054
A12 1.90396 -0.00018 -0.00001 -0.00095 -0.00097 1.90299
A13 1.89573 -0.00019 -0.00001 -0.00124 -0.00125 1.89448
A14 1.91368 0.00011 -0.00003 0.00074 0.00071 1.91440
A15 1.95571 -0.00054 0.00002 -0.00357 -0.00355 1.95216
A16 1.87361 0.00006 0.00004 0.00066 0.00070 1.87430
A17 1.90229 0.00048 0.00005 0.00147 0.00151 1.90380
A18 1.92078 0.00010 -0.00005 0.00207 0.00202 1.92280
A19 2.00990 0.00048 0.00004 0.00128 0.00129 2.01120
A20 2.18295 -0.00030 -0.00004 0.00015 0.00009 2.18305
A21 2.09014 -0.00017 0.00000 -0.00120 -0.00122 2.08892
A22 2.12773 -0.00013 -0.00002 0.00006 0.00000 2.12774
A23 2.12885 -0.00035 -0.00002 -0.00126 -0.00132 2.12752
A24 2.02659 0.00049 0.00004 0.00128 0.00128 2.02787
D1 0.00747 -0.00001 0.00000 -0.00043 -0.00043 0.00704
D2 -3.14096 0.00001 0.00005 -0.00188 -0.00183 3.14040
D3 -3.13205 -0.00011 -0.00003 -0.00259 -0.00263 -3.13468
D4 0.00271 -0.00010 0.00002 -0.00405 -0.00403 -0.00132
D5 0.95518 -0.00025 0.00059 -0.12343 -0.12283 0.83235
D6 -1.08880 -0.00035 0.00051 -0.12130 -0.12079 -1.20958
D7 3.07055 -0.00023 0.00056 -0.12122 -0.12066 2.94988
D8 -2.19300 -0.00023 0.00065 -0.12485 -0.12420 -2.31721
D9 2.04620 -0.00034 0.00056 -0.12272 -0.12216 1.92404
D10 -0.07764 -0.00022 0.00061 -0.12265 -0.12203 -0.19968
D11 -3.05663 0.00000 -0.00036 0.01449 0.01413 -3.04250
D12 -1.01416 0.00002 -0.00034 0.01499 0.01465 -0.99951
D13 1.12404 -0.00014 -0.00042 0.01573 0.01531 1.13935
D14 -0.93526 0.00002 -0.00038 0.01617 0.01578 -0.91948
D15 1.10721 0.00004 -0.00037 0.01667 0.01630 1.12351
D16 -3.03777 -0.00012 -0.00045 0.01741 0.01696 -3.02081
D17 1.09626 0.00009 -0.00031 0.01449 0.01418 1.11045
D18 3.13873 0.00011 -0.00029 0.01499 0.01470 -3.12975
D19 -1.00625 -0.00005 -0.00037 0.01573 0.01536 -0.99089
D20 1.00278 0.00020 -0.00115 0.06496 0.06382 1.06660
D21 -2.11773 -0.00029 -0.00164 0.05208 0.05044 -2.06729
D22 -1.09592 0.00046 -0.00118 0.06780 0.06663 -1.02929
D23 2.06676 -0.00004 -0.00167 0.05491 0.05325 2.12001
D24 3.13694 0.00004 -0.00121 0.06493 0.06372 -3.08253
D25 0.01643 -0.00045 -0.00170 0.05205 0.05034 0.06677
D26 3.12984 0.00048 0.00040 0.00729 0.00769 3.13753
D27 -0.00581 -0.00021 0.00027 -0.01041 -0.01014 -0.01595
D28 0.01023 -0.00004 -0.00011 -0.00617 -0.00627 0.00396
D29 -3.12543 -0.00073 -0.00024 -0.02387 -0.02410 3.13366
Item Value Threshold Converged?
Maximum Force 0.000729 0.000450 NO
RMS Force 0.000291 0.000300 YES
Maximum Displacement 0.282825 0.001800 NO
RMS Displacement 0.065090 0.001200 NO
Predicted change in Energy=-1.340770D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.061477 -0.110594 0.044501
2 1 0 -0.097051 -0.145998 1.116832
3 1 0 0.913281 -0.206398 -0.399411
4 6 0 -1.150237 0.041214 -0.679718
5 1 0 -2.102247 0.139255 -0.190573
6 6 0 -1.175120 0.101432 -2.196446
7 1 0 -0.582586 -0.713246 -2.600166
8 1 0 -0.713625 1.024871 -2.533680
9 6 0 -2.608639 0.013000 -2.774392
10 1 0 -2.541899 -0.039688 -3.857595
11 1 0 -3.084161 -0.900673 -2.434042
12 6 0 -3.443265 1.207672 -2.389718
13 1 0 -3.073888 2.157432 -2.738683
14 6 0 -4.547797 1.160495 -1.673949
15 1 0 -5.101554 2.046016 -1.426091
16 1 0 -4.951933 0.231967 -1.313775
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073504 0.000000
3 H 1.075355 1.823022 0.000000
4 C 1.316411 2.090894 2.097139 0.000000
5 H 2.069403 2.410703 3.042450 1.074801 0.000000
6 C 2.511375 3.493031 2.772276 1.518128 2.210095
7 H 2.762066 3.791251 2.708844 2.139990 2.973594
8 H 2.891642 3.882954 2.952617 2.143685 2.864042
9 C 3.801246 4.634110 4.253538 2.552527 2.635999
10 H 4.624271 5.543781 4.891329 3.470184 3.697616
11 H 3.987985 4.701177 4.538864 2.775765 2.660594
12 C 4.370325 5.032441 4.994038 3.089127 2.788563
13 H 4.686649 5.388167 5.192052 3.523940 3.392638
14 C 4.969488 5.413365 5.772020 3.712775 3.037112
15 H 5.675912 6.026311 6.504281 4.493240 3.762722
16 H 5.087124 5.442480 5.952224 3.858926 3.064456
6 7 8 9 10
6 C 0.000000
7 H 1.085258 0.000000
8 H 1.086022 1.744317 0.000000
9 C 1.548165 2.159323 2.161690 0.000000
10 H 2.155786 2.423575 2.495721 1.086536 0.000000
11 H 2.169125 2.514081 3.055665 1.084785 1.749813
12 C 2.530929 3.452202 2.739540 1.507254 2.126742
13 H 2.850698 3.803494 2.625941 2.194612 2.522362
14 C 3.573453 4.482374 3.931718 2.507599 3.198809
15 H 4.448790 5.423379 4.639333 3.487935 4.100513
16 H 3.880782 4.651819 4.481085 2.769906 3.514695
11 12 13 14 15
11 H 0.000000
12 C 2.139168 0.000000
13 H 3.073259 1.077154 0.000000
14 C 2.639770 1.317020 2.073632 0.000000
15 H 3.710635 2.093160 2.418004 1.073419 0.000000
16 H 2.454882 2.094214 3.043819 1.074809 1.823670
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.640334 -0.660173 0.045601
2 1 0 3.052474 -1.636852 -0.123664
3 1 0 3.339037 0.103603 0.336887
4 6 0 1.354385 -0.417179 -0.096626
5 1 0 0.693287 -1.214626 -0.383374
6 6 0 0.702954 0.935746 0.126848
7 1 0 1.274983 1.701515 -0.387123
8 1 0 0.724325 1.182035 1.184360
9 6 0 -0.761450 0.983585 -0.373200
10 1 0 -1.127262 2.001909 -0.274426
11 1 0 -0.796433 0.727277 -1.426690
12 6 0 -1.654187 0.060634 0.416102
13 1 0 -1.725164 0.279331 1.468430
14 6 0 -2.318360 -0.960763 -0.084063
15 1 0 -2.938388 -1.588547 0.527230
16 1 0 -2.278913 -1.206744 -1.129602
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2614985 1.8725049 1.6004215
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 216.9429531857 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689792098 A.U. after 11 cycles
Convg = 0.4434D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000051560 -0.000614801 -0.000290496
2 1 -0.000227601 0.000223393 -0.000074935
3 1 -0.000097886 -0.000199078 -0.000241683
4 6 -0.000025443 -0.000178472 0.000441826
5 1 -0.000023597 0.000759264 -0.000095688
6 6 0.000956904 -0.000771485 -0.000173129
7 1 0.000215445 0.000132224 0.000119821
8 1 -0.000775333 0.000743764 0.000046125
9 6 -0.000206923 -0.000966020 -0.000485654
10 1 0.000311608 -0.000015410 -0.000045298
11 1 0.000233817 0.000106988 0.000466092
12 6 -0.000668541 0.000833812 0.000670142
13 1 -0.000016557 0.000016624 0.000347571
14 6 -0.000296737 -0.000056954 -0.000705836
15 1 0.000248602 0.000098749 -0.000041182
16 1 0.000320683 -0.000112599 0.000062325
-------------------------------------------------------------------
Cartesian Forces: Max 0.000966020 RMS 0.000417303
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000931385 RMS 0.000282782
Search for a local minimum.
Step number 5 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
Trust test= 2.09D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00
Eigenvalues --- -0.02530 0.00024 0.00240 0.00808 0.01255
Eigenvalues --- 0.01953 0.02662 0.02682 0.02763 0.03916
Eigenvalues --- 0.04002 0.05183 0.05327 0.09102 0.09675
Eigenvalues --- 0.12667 0.12847 0.13930 0.15408 0.15996
Eigenvalues --- 0.16000 0.16001 0.16013 0.20100 0.20681
Eigenvalues --- 0.21997 0.22919 0.27489 0.28335 0.30080
Eigenvalues --- 0.36366 0.37190 0.37216 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37426
Eigenvalues --- 0.53886 0.594671000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.53520288D-02.
Skip linear search -- no minimum in search direction.
Maximum step size ( 1.000) exceeded in Quadratic search.
-- Step size scaled by 0.044
Iteration 1 RMS(Cart)= 0.11945761 RMS(Int)= 0.04579051
Iteration 2 RMS(Cart)= 0.04607988 RMS(Int)= 0.00767551
Iteration 3 RMS(Cart)= 0.00381011 RMS(Int)= 0.00706141
Iteration 4 RMS(Cart)= 0.00004238 RMS(Int)= 0.00706133
Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00706133
Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00706133
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02863 -0.00007 0.00000 0.00032 0.00032 2.02895
R2 2.03213 0.00003 0.00000 0.01233 0.01233 2.04446
R3 2.48766 -0.00049 0.00000 -0.00920 -0.00920 2.47846
R4 2.03108 0.00005 0.00000 0.02805 0.02805 2.05913
R5 2.86885 -0.00027 0.00000 -0.02087 -0.02087 2.84797
R6 2.05084 -0.00003 0.00000 0.01109 0.01109 2.06193
R7 2.05228 0.00029 0.00000 0.03347 0.03347 2.08576
R8 2.92561 -0.00003 0.00000 -0.07446 -0.07446 2.85115
R9 2.05325 0.00007 0.00000 0.02228 0.02228 2.07553
R10 2.04995 -0.00005 0.00000 0.02502 0.02502 2.07497
R11 2.84830 0.00093 0.00000 0.05121 0.05121 2.89950
R12 2.03553 -0.00010 0.00000 0.01200 0.01200 2.04753
R13 2.48881 -0.00060 0.00000 -0.02162 -0.02162 2.46719
R14 2.02847 -0.00006 0.00000 -0.00004 -0.00004 2.02843
R15 2.03110 0.00000 0.00000 0.01040 0.01040 2.04150
A1 2.02579 0.00034 0.00000 -0.02990 -0.03014 1.99565
A2 2.12462 -0.00018 0.00000 0.01499 0.01476 2.13938
A3 2.13278 -0.00016 0.00000 0.01491 0.01468 2.14746
A4 2.08601 0.00041 0.00000 0.07473 0.07417 2.16018
A5 2.17459 -0.00050 0.00000 0.02170 0.02128 2.19587
A6 2.02255 0.00008 0.00000 -0.09682 -0.09717 1.92538
A7 1.91021 0.00003 0.00000 0.02206 0.02170 1.93191
A8 1.91452 0.00003 0.00000 0.01660 0.01537 1.92989
A9 1.96695 -0.00005 0.00000 -0.04710 -0.04741 1.91954
A10 1.86583 0.00024 0.00000 0.03095 0.03058 1.89641
A11 1.90054 -0.00001 0.00000 0.00194 0.00225 1.90280
A12 1.90299 -0.00022 0.00000 -0.02054 -0.02069 1.88230
A13 1.89448 -0.00042 0.00000 -0.02820 -0.02776 1.86672
A14 1.91440 -0.00021 0.00000 -0.03409 -0.03474 1.87966
A15 1.95216 0.00034 0.00000 0.09895 0.09929 2.05144
A16 1.87430 0.00026 0.00000 0.01221 0.01121 1.88551
A17 1.90380 0.00014 0.00000 -0.03935 -0.03890 1.86490
A18 1.92280 -0.00012 0.00000 -0.01323 -0.01325 1.90955
A19 2.01120 0.00029 0.00000 -0.03681 -0.04976 1.96143
A20 2.18305 -0.00024 0.00000 0.01601 0.00275 2.18579
A21 2.08892 -0.00006 0.00000 0.01876 0.00403 2.09295
A22 2.12774 -0.00014 0.00000 0.00358 -0.02515 2.10259
A23 2.12752 -0.00020 0.00000 0.03030 0.00167 2.12919
A24 2.02787 0.00035 0.00000 -0.02926 -0.06074 1.96713
D1 0.00704 -0.00013 0.00000 -0.05045 -0.04901 -0.04197
D2 3.14040 -0.00020 0.00000 -0.10918 -0.11061 3.02979
D3 -3.13468 -0.00015 0.00000 -0.00783 -0.00640 -3.14108
D4 -0.00132 -0.00022 0.00000 -0.06656 -0.06800 -0.06932
D5 0.83235 -0.00036 0.00000 -0.15428 -0.15500 0.67735
D6 -1.20958 -0.00069 0.00000 -0.21414 -0.21557 -1.42516
D7 2.94988 -0.00039 0.00000 -0.16772 -0.16882 2.78106
D8 -2.31721 -0.00043 0.00000 -0.21037 -0.20893 -2.52614
D9 1.92404 -0.00076 0.00000 -0.27024 -0.26950 1.65454
D10 -0.19968 -0.00046 0.00000 -0.22382 -0.22275 -0.42242
D11 -3.04250 0.00000 0.00000 -0.00703 -0.00706 -3.04956
D12 -0.99951 -0.00005 0.00000 -0.02760 -0.02703 -1.02654
D13 1.13935 -0.00011 0.00000 -0.00114 -0.00098 1.13837
D14 -0.91948 0.00000 0.00000 -0.00875 -0.00889 -0.92837
D15 1.12351 -0.00005 0.00000 -0.02932 -0.02886 1.09465
D16 -3.02081 -0.00012 0.00000 -0.00286 -0.00282 -3.02363
D17 1.11045 0.00016 0.00000 0.01791 0.01729 1.12774
D18 -3.12975 0.00010 0.00000 -0.00266 -0.00268 -3.13243
D19 -0.99089 0.00004 0.00000 0.02380 0.02337 -0.96752
D20 1.06660 -0.00019 0.00000 -0.31609 -0.31410 0.75250
D21 -2.06729 -0.00022 0.00000 -0.00534 -0.00832 -2.07561
D22 -1.02929 0.00002 0.00000 -0.31728 -0.31443 -1.34372
D23 2.12001 -0.00001 0.00000 -0.00653 -0.00865 2.11136
D24 -3.08253 -0.00030 0.00000 -0.30096 -0.29835 2.90231
D25 0.06677 -0.00033 0.00000 0.00979 0.00743 0.07420
D26 3.13753 -0.00008 0.00000 -0.31480 -0.31096 2.82657
D27 -0.01595 0.00020 0.00000 0.16908 0.16182 0.14587
D28 0.00396 -0.00011 0.00000 0.00899 0.01624 0.02020
D29 3.13366 0.00017 0.00000 0.49287 0.48903 -2.66050
Item Value Threshold Converged?
Maximum Force 0.000931 0.000450 NO
RMS Force 0.000283 0.000300 YES
Maximum Displacement 0.612566 0.001800 NO
RMS Displacement 0.139355 0.001200 NO
Predicted change in Energy=-1.331584D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.123898 -0.177016 0.040117
2 1 0 -0.151221 -0.073528 1.108445
3 1 0 0.827227 -0.512713 -0.351211
4 6 0 -1.145843 0.123893 -0.724887
5 1 0 -2.108528 0.463411 -0.343715
6 6 0 -1.145610 0.137113 -2.231913
7 1 0 -0.558130 -0.694263 -2.624644
8 1 0 -0.718639 1.081505 -2.611456
9 6 0 -2.558904 0.027944 -2.748682
10 1 0 -2.494708 -0.054182 -3.842048
11 1 0 -2.984368 -0.907521 -2.361968
12 6 0 -3.516767 1.187534 -2.445230
13 1 0 -3.050933 2.155417 -2.587290
14 6 0 -4.621381 1.091408 -1.755932
15 1 0 -5.083359 1.967944 -1.343084
16 1 0 -4.887134 0.189812 -1.223410
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073676 0.000000
3 H 1.081882 1.811308 0.000000
4 C 1.311545 2.095078 2.106634 0.000000
5 H 2.120432 2.495621 3.093790 1.089646 0.000000
6 C 2.510914 3.491585 2.802035 1.507083 2.144521
7 H 2.749010 3.806158 2.668460 2.150317 2.991084
8 H 2.994734 3.936207 3.168587 2.158394 2.730656
9 C 3.707919 4.548039 4.184025 2.470161 2.485223
10 H 4.550499 5.477197 4.840604 3.401153 3.557439
11 H 3.806040 4.556976 4.327502 2.669087 2.592276
12 C 4.421596 5.054284 5.113320 3.116439 2.631322
13 H 4.572860 5.199517 5.211439 3.350373 2.963889
14 C 5.006200 5.435444 5.850963 3.752133 2.950112
15 H 5.577665 5.873975 6.486331 4.391665 3.480226
16 H 4.941607 5.285430 5.823074 3.774934 2.927349
6 7 8 9 10
6 C 0.000000
7 H 1.091127 0.000000
8 H 1.103736 1.783056 0.000000
9 C 1.508764 2.130743 2.124946 0.000000
10 H 2.109312 2.375312 2.441017 1.098324 0.000000
11 H 2.118775 2.449716 3.025227 1.098026 1.777243
12 C 2.602168 3.510966 2.805066 1.534351 2.130156
13 H 2.798231 3.786309 2.567774 2.189585 2.601179
14 C 3.635687 4.522531 3.995423 2.523948 3.191707
15 H 4.432587 5.404390 4.630909 3.480255 4.127339
16 H 3.875417 4.635226 4.483095 2.788065 3.555348
11 12 13 14 15
11 H 0.000000
12 C 2.163247 0.000000
13 H 3.071936 1.083504 0.000000
14 C 2.653828 1.305581 2.071130 0.000000
15 H 3.702997 2.068327 2.390387 1.073398 0.000000
16 H 2.474059 2.089545 3.015860 1.080315 1.792925
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.616660 -0.696750 -0.016935
2 1 0 2.990176 -1.703324 -0.025541
3 1 0 3.385377 0.063908 0.013752
4 6 0 1.334938 -0.419264 0.001519
5 1 0 0.551013 -1.175500 -0.028430
6 6 0 0.731961 0.953836 0.150896
7 1 0 1.313075 1.692462 -0.403446
8 1 0 0.703922 1.251672 1.213318
9 6 0 -0.685175 0.953731 -0.366884
10 1 0 -1.041982 1.991591 -0.323855
11 1 0 -0.655341 0.648004 -1.421068
12 6 0 -1.714462 0.098084 0.383229
13 1 0 -1.620153 0.187793 1.458886
14 6 0 -2.384206 -0.897734 -0.130904
15 1 0 -2.859190 -1.620263 0.505119
16 1 0 -2.165188 -1.287764 -1.114259
---------------------------------------------------------------------
Rotational constants (GHZ): 7.3892179 1.8672211 1.5970359
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.4290271883 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.673723482 A.U. after 13 cycles
Convg = 0.4754D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.007684151 -0.001037678 0.006085453
2 1 -0.003789864 -0.002859187 0.000478669
3 1 -0.005307911 0.002351148 -0.001791189
4 6 -0.008837448 0.011598159 -0.002751815
5 1 0.013786777 -0.003096149 0.008055867
6 6 0.013943178 0.012941834 0.001869540
7 1 -0.000990207 0.005814069 0.000586925
8 1 0.000684224 -0.009896149 0.006209487
9 6 -0.033579468 -0.016500211 -0.028374088
10 1 -0.003168131 -0.003730805 0.006111082
11 1 -0.000702024 0.007052748 -0.006525842
12 6 0.045535789 -0.001978756 0.013636291
13 1 -0.011289451 -0.000264099 -0.013647478
14 6 0.002307784 0.000997841 0.037117957
15 1 -0.008202577 0.002534216 -0.010232369
16 1 -0.008074822 -0.003926982 -0.016828489
-------------------------------------------------------------------
Cartesian Forces: Max 0.045535789 RMS 0.012943431
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.023650328 RMS 0.007780834
Search for a local minimum.
Step number 6 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 6 5
Trust test=-1.21D+00 RLast= 9.95D-01 DXMaxT set to 5.00D-01
Eigenvalues --- 0.00024 0.00240 0.00561 0.01366 0.01942
Eigenvalues --- 0.02665 0.02691 0.02712 0.03491 0.04269
Eigenvalues --- 0.04816 0.05261 0.05462 0.08864 0.10261
Eigenvalues --- 0.12553 0.13369 0.14283 0.15607 0.15849
Eigenvalues --- 0.16000 0.16009 0.16301 0.20629 0.22008
Eigenvalues --- 0.22885 0.23288 0.27498 0.28604 0.31800
Eigenvalues --- 0.36986 0.37202 0.37216 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37240 0.37401 0.37648
Eigenvalues --- 0.54297 0.599111000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.73979354D-04.
Quartic linear search produced a step of -0.96736.
Maximum step size ( 0.500) exceeded in Quadratic search.
-- Step size scaled by 0.624
Iteration 1 RMS(Cart)= 0.07704691 RMS(Int)= 0.05101027
Iteration 2 RMS(Cart)= 0.04051679 RMS(Int)= 0.00490986
Iteration 3 RMS(Cart)= 0.00542948 RMS(Int)= 0.00045787
Iteration 4 RMS(Cart)= 0.00003684 RMS(Int)= 0.00045612
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045612
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02895 0.00030 -0.00031 -0.00006 -0.00037 2.02858
R2 2.04446 -0.00475 -0.01193 0.00041 -0.01152 2.03294
R3 2.47846 0.00204 0.00890 -0.00049 0.00840 2.48686
R4 2.05913 -0.01033 -0.02714 0.00095 -0.02619 2.03294
R5 2.84797 0.01002 0.02019 -0.00437 0.01582 2.86380
R6 2.06193 -0.00517 -0.01073 -0.00020 -0.01093 2.05100
R7 2.08576 -0.01034 -0.03238 0.00262 -0.02976 2.05599
R8 2.85115 0.02365 0.07203 0.00109 0.07312 2.92427
R9 2.07553 -0.00599 -0.02155 0.00049 -0.02106 2.05447
R10 2.07497 -0.00803 -0.02421 0.00045 -0.02376 2.05121
R11 2.89950 -0.01267 -0.04953 0.00388 -0.04565 2.85385
R12 2.04753 -0.00330 -0.01161 0.00032 -0.01129 2.03623
R13 2.46719 0.01716 0.02091 -0.00103 0.01988 2.48707
R14 2.02843 0.00166 0.00004 -0.00007 -0.00004 2.02839
R15 2.04150 -0.00303 -0.01006 0.00046 -0.00961 2.03189
A1 1.99565 0.00432 0.02915 0.00073 0.02987 2.02552
A2 2.13938 -0.00092 -0.01428 -0.00071 -0.01500 2.12437
A3 2.14746 -0.00332 -0.01420 0.00004 -0.01417 2.13329
A4 2.16018 -0.01160 -0.07175 0.00467 -0.06698 2.09320
A5 2.19587 -0.00247 -0.02058 -0.00159 -0.02208 2.17379
A6 1.92538 0.01416 0.09400 -0.00338 0.09071 2.01609
A7 1.93191 -0.00314 -0.02099 0.00128 -0.01974 1.91217
A8 1.92989 -0.00707 -0.01486 -0.00096 -0.01557 1.91432
A9 1.91954 0.01365 0.04587 -0.00084 0.04510 1.96465
A10 1.89641 -0.00009 -0.02958 0.00334 -0.02623 1.87019
A11 1.90280 -0.00492 -0.00218 0.00158 -0.00068 1.90212
A12 1.88230 0.00153 0.02001 -0.00447 0.01563 1.89794
A13 1.86672 0.00766 0.02685 -0.00525 0.02155 1.88827
A14 1.87966 0.01019 0.03360 -0.00331 0.03045 1.91011
A15 2.05144 -0.02279 -0.09605 0.00532 -0.09084 1.96061
A16 1.88551 -0.00552 -0.01084 0.00424 -0.00645 1.87906
A17 1.86490 0.00685 0.03763 -0.00128 0.03611 1.90101
A18 1.90955 0.00425 0.01282 0.00038 0.01312 1.92267
A19 1.96143 0.00588 0.04814 0.00157 0.04902 2.01046
A20 2.18579 -0.00244 -0.00266 0.00032 -0.00302 2.18277
A21 2.09295 -0.00074 -0.00390 0.00159 -0.00300 2.08995
A22 2.10259 0.00417 0.02433 -0.00157 0.02475 2.12734
A23 2.12919 0.00259 -0.00162 -0.00115 -0.00078 2.12842
A24 1.96713 0.00326 0.05875 -0.00051 0.06024 2.02737
D1 -0.04197 0.00221 0.04741 -0.00681 0.04035 -0.00162
D2 3.02979 0.00449 0.10700 -0.01290 0.09436 3.12415
D3 -3.14108 -0.00052 0.00619 -0.00847 -0.00253 3.13958
D4 -0.06932 0.00176 0.06578 -0.01456 0.05147 -0.01784
D5 0.67735 -0.00403 0.14994 -0.18503 -0.03495 0.64240
D6 -1.42516 0.00281 0.20854 -0.18943 0.01932 -1.40584
D7 2.78106 -0.00328 0.16331 -0.18277 -0.01928 2.76178
D8 -2.52614 -0.00282 0.20211 -0.19015 0.01174 -2.51439
D9 1.65454 0.00402 0.26071 -0.19455 0.06601 1.72055
D10 -0.42242 -0.00207 0.21548 -0.18790 0.02741 -0.39501
D11 -3.04956 -0.00113 0.00683 0.01643 0.02329 -3.02627
D12 -1.02654 0.00135 0.02615 0.01707 0.04306 -0.98349
D13 1.13837 -0.00111 0.00095 0.01871 0.01956 1.15793
D14 -0.92837 0.00042 0.00860 0.01849 0.02720 -0.90117
D15 1.09465 0.00290 0.02792 0.01913 0.04696 1.14161
D16 -3.02363 0.00044 0.00273 0.02077 0.02347 -3.00016
D17 1.12774 -0.00152 -0.01673 0.02083 0.00429 1.13203
D18 -3.13243 0.00096 0.00259 0.02147 0.02405 -3.10837
D19 -0.96752 -0.00150 -0.02260 0.02311 0.00056 -0.96696
D20 0.75250 0.00505 0.30385 0.07835 0.38228 1.13478
D21 -2.07561 -0.00456 0.00805 0.06568 0.07378 -2.00183
D22 -1.34372 0.00462 0.30417 0.08272 0.38690 -0.95682
D23 2.11136 -0.00499 0.00837 0.07005 0.07840 2.18976
D24 2.90231 0.00519 0.28861 0.07823 0.36678 -3.01409
D25 0.07420 -0.00442 -0.00719 0.06555 0.05828 0.13249
D26 2.82657 0.01666 0.30081 -0.00233 0.29846 3.12502
D27 0.14587 -0.01007 -0.15654 0.00615 -0.15040 -0.00453
D28 0.02020 0.00534 -0.01571 -0.01586 -0.03157 -0.01137
D29 -2.66050 -0.02139 -0.47307 -0.00738 -0.48042 -3.14092
Item Value Threshold Converged?
Maximum Force 0.023650 0.000450 NO
RMS Force 0.007781 0.000300 NO
Maximum Displacement 0.506913 0.001800 NO
RMS Displacement 0.102586 0.001200 NO
Predicted change in Energy=-5.787402D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.086914 -0.190423 0.046256
2 1 0 -0.119784 -0.193879 1.119227
3 1 0 0.857306 -0.451298 -0.398385
4 6 0 -1.142766 0.115329 -0.677294
5 1 0 -2.069704 0.368936 -0.193779
6 6 0 -1.162644 0.161482 -2.191918
7 1 0 -0.537440 -0.632437 -2.587872
8 1 0 -0.740755 1.103688 -2.535385
9 6 0 -2.589835 0.014947 -2.771809
10 1 0 -2.510536 -0.060981 -3.853429
11 1 0 -3.034510 -0.906269 -2.408715
12 6 0 -3.472929 1.190471 -2.426890
13 1 0 -3.171398 2.131964 -2.855537
14 6 0 -4.541450 1.134246 -1.660586
15 1 0 -5.125013 2.006803 -1.436442
16 1 0 -4.873823 0.214180 -1.214349
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073480 0.000000
3 H 1.075785 1.823216 0.000000
4 C 1.315991 2.090356 2.097415 0.000000
5 H 2.074115 2.417216 3.046644 1.075787 0.000000
6 C 2.508077 3.489630 2.769921 1.515457 2.204168
7 H 2.708686 3.756241 2.602304 2.139131 3.013679
8 H 2.960929 3.927528 3.088455 2.142655 2.790894
9 C 3.774689 4.613558 4.211094 2.547759 2.653693
10 H 4.593282 5.519118 4.840665 3.462617 3.711092
11 H 3.902260 4.631360 4.403937 2.760467 2.731839
12 C 4.414569 5.072963 5.055807 3.105910 2.762381
13 H 4.829899 5.524549 5.379712 3.595401 3.377419
14 C 4.950853 5.389101 5.766600 3.681862 2.974349
15 H 5.692859 6.035459 6.550418 4.473508 3.682626
16 H 4.966621 5.311589 5.827050 3.770807 2.988076
6 7 8 9 10
6 C 0.000000
7 H 1.085341 0.000000
8 H 1.087985 1.748777 0.000000
9 C 1.547456 2.159922 2.158784 0.000000
10 H 2.151028 2.412738 2.495159 1.087178 0.000000
11 H 2.165866 2.518420 3.052422 1.085455 1.753927
12 C 2.539970 3.459191 2.735704 1.510193 2.127757
13 H 2.891070 3.827701 2.658547 2.197040 2.498307
14 C 3.555969 4.473603 3.900191 2.509273 3.218966
15 H 4.435800 5.416383 4.609231 3.489674 4.117408
16 H 3.838134 4.626829 4.429290 2.771638 3.553250
11 12 13 14 15
11 H 0.000000
12 C 2.142163 0.000000
13 H 3.073963 1.077528 0.000000
14 C 2.644669 1.316100 2.073739 0.000000
15 H 3.715039 2.092072 2.417873 1.073379 0.000000
16 H 2.462721 2.094255 3.044609 1.075230 1.823710
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.643927 -0.645113 0.001960
2 1 0 3.053908 -1.631858 -0.101044
3 1 0 3.356439 0.153920 0.107730
4 6 0 1.345388 -0.431544 -0.002069
5 1 0 0.665776 -1.258181 -0.112137
6 6 0 0.697650 0.928882 0.160065
7 1 0 1.297314 1.679364 -0.345055
8 1 0 0.668375 1.197540 1.213952
9 6 0 -0.742598 0.971894 -0.404252
10 1 0 -1.094013 1.999744 -0.359666
11 1 0 -0.730894 0.672811 -1.447624
12 6 0 -1.691811 0.095509 0.377814
13 1 0 -1.860517 0.398360 1.398053
14 6 0 -2.294999 -0.974933 -0.093820
15 1 0 -2.949895 -1.570519 0.513248
16 1 0 -2.151834 -1.309352 -1.105643
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2921859 1.8782483 1.6017220
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.0379138648 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.690451733 A.U. after 12 cycles
Convg = 0.4050D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000286569 -0.001183349 0.000369839
2 1 -0.000211815 -0.000060428 0.000010061
3 1 -0.000508827 0.000157695 -0.000146472
4 6 -0.000596186 0.000580985 -0.000275631
5 1 0.001244263 0.001020712 0.000173555
6 6 0.001224086 0.000717256 0.000052363
7 1 0.000318274 0.000732992 0.000072362
8 1 -0.000801131 -0.000220234 0.000617603
9 6 -0.001834602 -0.001671070 -0.001458870
10 1 -0.000506787 -0.000460008 0.000462154
11 1 0.000186749 0.000625355 -0.000125793
12 6 0.001777927 -0.000149043 -0.000862010
13 1 0.000019589 -0.000108707 0.000750939
14 6 -0.000392095 -0.000015564 0.001760896
15 1 -0.000262634 0.000031015 -0.000638600
16 1 0.000056620 0.000002393 -0.000762396
-------------------------------------------------------------------
Cartesian Forces: Max 0.001834602 RMS 0.000754473
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001558958 RMS 0.000505752
Search for a local minimum.
Step number 7 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 7
Trust test= 1.14D+00 RLast= 5.11D-01 DXMaxT set to 7.07D-01
Eigenvalues --- -0.01213 0.00101 0.00240 0.00625 0.01301
Eigenvalues --- 0.02103 0.02681 0.02697 0.02976 0.03929
Eigenvalues --- 0.03989 0.05027 0.05337 0.08636 0.09123
Eigenvalues --- 0.12050 0.12827 0.13805 0.14511 0.15962
Eigenvalues --- 0.15999 0.16005 0.16095 0.17685 0.20998
Eigenvalues --- 0.21950 0.22900 0.27008 0.28206 0.30190
Eigenvalues --- 0.35754 0.37162 0.37215 0.37227 0.37230
Eigenvalues --- 0.37230 0.37230 0.37238 0.37253 0.37428
Eigenvalues --- 0.53959 0.587371000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.28245295D-02.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.707) exceeded in Quadratic search.
-- Step size scaled by 0.165
Iteration 1 RMS(Cart)= 0.10417898 RMS(Int)= 0.01051211
Iteration 2 RMS(Cart)= 0.01163442 RMS(Int)= 0.00378658
Iteration 3 RMS(Cart)= 0.00017028 RMS(Int)= 0.00378464
Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00378464
Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00378464
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02858 0.00002 0.00000 0.00361 0.00361 2.03220
R2 2.03294 -0.00042 0.00000 -0.01423 -0.01423 2.01871
R3 2.48686 0.00003 0.00000 0.01535 0.01535 2.50221
R4 2.03294 -0.00075 0.00000 -0.02422 -0.02422 2.00872
R5 2.86380 0.00012 0.00000 0.00134 0.00134 2.86514
R6 2.05100 -0.00038 0.00000 -0.00921 -0.00921 2.04178
R7 2.05599 -0.00070 0.00000 -0.03256 -0.03256 2.02344
R8 2.92427 0.00137 0.00000 0.04795 0.04795 2.97221
R9 2.05447 -0.00046 0.00000 -0.01816 -0.01816 2.03631
R10 2.05121 -0.00065 0.00000 -0.01878 -0.01878 2.03244
R11 2.85385 -0.00083 0.00000 -0.08881 -0.08881 2.76504
R12 2.03623 -0.00039 0.00000 -0.00874 -0.00874 2.02749
R13 2.48707 0.00069 0.00000 0.02512 0.02512 2.51219
R14 2.02839 0.00003 0.00000 0.00161 0.00161 2.03001
R15 2.03189 -0.00034 0.00000 -0.01117 -0.01117 2.02072
A1 2.02552 0.00037 0.00000 -0.00936 -0.00937 2.01615
A2 2.12437 -0.00001 0.00000 0.01574 0.01574 2.14011
A3 2.13329 -0.00035 0.00000 -0.00638 -0.00639 2.12690
A4 2.09320 -0.00049 0.00000 -0.06038 -0.06069 2.03252
A5 2.17379 -0.00010 0.00000 0.03173 0.03140 2.20519
A6 2.01609 0.00060 0.00000 0.02928 0.02893 2.04502
A7 1.91217 -0.00007 0.00000 -0.00317 -0.00320 1.90898
A8 1.91432 -0.00056 0.00000 -0.02921 -0.03145 1.88287
A9 1.96465 0.00070 0.00000 0.03976 0.03899 2.00364
A10 1.87019 0.00011 0.00000 -0.04932 -0.04927 1.82092
A11 1.90212 -0.00038 0.00000 -0.02243 -0.02191 1.88021
A12 1.89794 0.00018 0.00000 0.06030 0.06020 1.95814
A13 1.88827 0.00050 0.00000 0.06842 0.06737 1.95564
A14 1.91011 0.00069 0.00000 0.06476 0.06386 1.97397
A15 1.96061 -0.00156 0.00000 -0.10031 -0.09877 1.86184
A16 1.87906 -0.00038 0.00000 -0.05241 -0.05467 1.82439
A17 1.90101 0.00051 0.00000 0.00669 0.00864 1.90965
A18 1.92267 0.00028 0.00000 0.01475 0.01648 1.93916
A19 2.01046 0.00042 0.00000 0.00065 -0.00003 2.01043
A20 2.18277 -0.00029 0.00000 0.00625 0.00558 2.18835
A21 2.08995 -0.00013 0.00000 -0.00719 -0.00786 2.08209
A22 2.12734 -0.00003 0.00000 0.01052 -0.00653 2.12081
A23 2.12842 -0.00035 0.00000 -0.01466 -0.03174 2.09668
A24 2.02737 0.00039 0.00000 0.00764 -0.01039 2.01698
D1 -0.00162 0.00008 0.00000 0.06224 0.06295 0.06133
D2 3.12415 0.00012 0.00000 0.11324 0.11253 -3.04651
D3 3.13958 -0.00001 0.00000 0.05526 0.05597 -3.08764
D4 -0.01784 0.00003 0.00000 0.10626 0.10555 0.08771
D5 0.64240 -0.00086 0.00000 -0.23504 -0.23521 0.40719
D6 -1.40584 -0.00063 0.00000 -0.15628 -0.15749 -1.56333
D7 2.76178 -0.00093 0.00000 -0.23918 -0.23919 2.52259
D8 -2.51439 -0.00084 0.00000 -0.18680 -0.18604 -2.70044
D9 1.72055 -0.00061 0.00000 -0.10805 -0.10832 1.61223
D10 -0.39501 -0.00091 0.00000 -0.19095 -0.19003 -0.58504
D11 -3.02627 -0.00015 0.00000 0.00719 0.00667 -3.01960
D12 -0.98349 0.00006 0.00000 0.01875 0.02062 -0.96287
D13 1.15793 -0.00015 0.00000 0.01538 0.01620 1.17413
D14 -0.90117 -0.00004 0.00000 0.01374 0.01263 -0.88854
D15 1.14161 0.00016 0.00000 0.02530 0.02658 1.16820
D16 -3.00016 -0.00004 0.00000 0.02193 0.02216 -2.97799
D17 1.13203 -0.00003 0.00000 -0.02404 -0.02614 1.10588
D18 -3.10837 0.00018 0.00000 -0.01248 -0.01219 -3.12057
D19 -0.96696 -0.00002 0.00000 -0.01585 -0.01661 -0.98357
D20 1.13478 -0.00037 0.00000 -0.12312 -0.12309 1.01169
D21 -2.00183 -0.00039 0.00000 -0.05411 -0.05397 -2.05579
D22 -0.95682 -0.00034 0.00000 -0.14998 -0.15043 -1.10724
D23 2.18976 -0.00037 0.00000 -0.08096 -0.08131 2.10846
D24 -3.01409 -0.00035 0.00000 -0.09894 -0.09869 -3.11278
D25 0.13249 -0.00038 0.00000 -0.02993 -0.02957 0.10292
D26 3.12502 0.00058 0.00000 0.12965 0.12726 -3.03091
D27 -0.00453 -0.00048 0.00000 -0.23226 -0.22967 -0.23420
D28 -0.01137 0.00055 0.00000 0.20155 0.19896 0.18759
D29 -3.14092 -0.00051 0.00000 -0.16036 -0.15797 2.98430
Item Value Threshold Converged?
Maximum Force 0.001559 0.000450 NO
RMS Force 0.000506 0.000300 NO
Maximum Displacement 0.438021 0.001800 NO
RMS Displacement 0.109183 0.001200 NO
Predicted change in Energy=-5.309186D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.084295 -0.220645 0.047083
2 1 0 -0.118906 -0.271528 1.120712
3 1 0 0.821705 -0.566372 -0.401034
4 6 0 -1.095206 0.231110 -0.679036
5 1 0 -1.935368 0.600727 -0.142921
6 6 0 -1.184140 0.233193 -2.192589
7 1 0 -0.528714 -0.527667 -2.591233
8 1 0 -0.766592 1.153984 -2.545179
9 6 0 -2.624452 -0.025326 -2.769182
10 1 0 -2.617455 -0.134542 -3.841177
11 1 0 -3.066218 -0.936972 -2.407954
12 6 0 -3.437491 1.135024 -2.403799
13 1 0 -3.070129 2.079328 -2.756581
14 6 0 -4.514070 1.105944 -1.624426
15 1 0 -5.123985 1.977802 -1.476632
16 1 0 -4.976879 0.172700 -1.382960
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075392 0.000000
3 H 1.068256 1.813117 0.000000
4 C 1.324112 2.108293 2.094710 0.000000
5 H 2.034017 2.378473 3.005027 1.062971 0.000000
6 C 2.536091 3.516736 2.805777 1.516165 2.213722
7 H 2.693043 3.743272 2.573344 2.133812 3.040753
8 H 3.012467 3.986269 3.174850 2.107647 2.728181
9 C 3.797617 4.633535 4.216260 2.602510 2.786400
10 H 4.641431 5.557145 4.883532 3.528467 3.831835
11 H 3.928384 4.645531 4.391016 2.870272 2.962046
12 C 4.369049 5.041188 5.004654 3.046008 2.766481
13 H 4.697405 5.410143 5.262576 3.410634 3.210166
14 C 4.916980 5.361966 5.723969 3.653454 3.016588
15 H 5.705555 6.070955 6.555986 4.462976 3.720538
16 H 5.112448 5.483212 5.927392 3.945416 3.312355
6 7 8 9 10
6 C 0.000000
7 H 1.080466 0.000000
8 H 1.070758 1.699016 0.000000
9 C 1.572828 2.162435 2.211920 0.000000
10 H 2.215280 2.465715 2.601077 1.077568 0.000000
11 H 2.226631 2.576829 3.111142 1.075519 1.702766
12 C 2.436288 3.355690 2.674705 1.463198 2.085740
13 H 2.698751 3.644524 2.491432 2.151361 2.506488
14 C 3.488974 4.414347 3.859233 2.482115 3.170164
15 H 4.367910 5.351282 4.561506 3.454110 4.041752
16 H 3.878663 4.662253 4.476627 2.737652 3.421127
11 12 13 14 15
11 H 0.000000
12 C 2.105000 0.000000
13 H 3.036383 1.072902 0.000000
14 C 2.623680 1.329395 2.077069 0.000000
15 H 3.687502 2.100994 2.422169 1.074232 0.000000
16 H 2.435695 2.082762 3.026179 1.069319 1.813507
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.651309 -0.614035 0.083509
2 1 0 -3.077434 -1.586857 0.252332
3 1 0 -3.346547 0.196915 0.070326
4 6 0 -1.352344 -0.423974 -0.089233
5 1 0 -0.744907 -1.296019 -0.110797
6 6 0 -0.648985 0.913062 -0.217215
7 1 0 -1.251561 1.680900 0.246179
8 1 0 -0.633365 1.178359 -1.254468
9 6 0 0.782321 0.970398 0.432297
10 1 0 1.191047 1.967400 0.423191
11 1 0 0.786641 0.686468 1.469652
12 6 0 1.638398 0.086532 -0.359450
13 1 0 1.703973 0.328575 -1.402635
14 6 0 2.250285 -1.002527 0.095339
15 1 0 2.945005 -1.551584 -0.512835
16 1 0 2.316948 -1.180891 1.147568
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2965474 1.8964036 1.6242181
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.7222416857 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.681074512 A.U. after 13 cycles
Convg = 0.7327D-08 -V/T = 2.0014
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004768822 0.002101692 -0.009443674
2 1 -0.000972731 0.005376665 -0.001657872
3 1 0.003626106 -0.005368891 -0.002599793
4 6 0.003144667 -0.012338247 0.009832798
5 1 -0.011338676 0.003782969 -0.000393103
6 6 0.007970027 -0.022360971 -0.003070838
7 1 0.003798377 -0.004746288 0.002024720
8 1 -0.006034244 0.013386626 -0.008564423
9 6 0.016493957 0.000129661 0.005803450
10 1 0.010230064 0.003058567 -0.007206922
11 1 0.003608443 -0.005304268 0.009788800
12 6 -0.030955296 0.019747039 0.021346569
13 1 0.000110350 0.003340433 -0.001168883
14 6 -0.002672222 0.001305985 -0.033421337
15 1 0.005224743 0.001890194 0.007691467
16 1 0.002535259 -0.004001166 0.011039040
-------------------------------------------------------------------
Cartesian Forces: Max 0.033421337 RMS 0.010495750
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.033352878 RMS 0.007768240
Search for a local minimum.
Step number 8 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 8 7
Trust test=-1.77D+00 RLast= 7.05D-01 DXMaxT set to 3.54D-01
Eigenvalues --- 0.00094 0.00240 0.00356 0.01225 0.01911
Eigenvalues --- 0.02683 0.02698 0.02736 0.03593 0.04317
Eigenvalues --- 0.04585 0.05038 0.05264 0.08951 0.09994
Eigenvalues --- 0.12309 0.13497 0.14219 0.15588 0.15978
Eigenvalues --- 0.16003 0.16051 0.16143 0.20650 0.21827
Eigenvalues --- 0.22754 0.23101 0.28023 0.29690 0.31592
Eigenvalues --- 0.36969 0.37165 0.37217 0.37228 0.37230
Eigenvalues --- 0.37230 0.37232 0.37249 0.37417 0.37792
Eigenvalues --- 0.53986 0.595971000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.18448926D-03.
Quartic linear search produced a step of -0.90717.
Maximum step size ( 0.354) exceeded in Quadratic search.
-- Step size scaled by 0.606
Iteration 1 RMS(Cart)= 0.07889020 RMS(Int)= 0.00731292
Iteration 2 RMS(Cart)= 0.00715211 RMS(Int)= 0.00012394
Iteration 3 RMS(Cart)= 0.00008648 RMS(Int)= 0.00009759
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009759
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03220 -0.00188 -0.00328 0.00005 -0.00323 2.02896
R2 2.01871 0.00590 0.01291 -0.00095 0.01196 2.03067
R3 2.50221 -0.00985 -0.01392 0.00026 -0.01366 2.48855
R4 2.00872 0.01008 0.02197 -0.00115 0.02082 2.02954
R5 2.86514 -0.00485 -0.00121 -0.00296 -0.00417 2.86097
R6 2.04178 0.00490 0.00836 -0.00112 0.00723 2.04902
R7 2.02344 0.01198 0.02953 -0.00025 0.02928 2.05272
R8 2.97221 -0.01259 -0.04350 0.00483 -0.03866 2.93355
R9 2.03631 0.00693 0.01647 -0.00085 0.01562 2.05193
R10 2.03244 0.00630 0.01703 -0.00137 0.01566 2.04810
R11 2.76504 0.03335 0.08056 0.00079 0.08135 2.84640
R12 2.02749 0.00336 0.00793 -0.00079 0.00714 2.03464
R13 2.51219 -0.01272 -0.02279 0.00141 -0.02138 2.49081
R14 2.03001 -0.00037 -0.00146 0.00014 -0.00133 2.02868
R15 2.02072 0.00489 0.01013 -0.00059 0.00954 2.03026
A1 2.01615 0.00194 0.00850 0.00226 0.01076 2.02691
A2 2.14011 -0.00402 -0.01428 -0.00010 -0.01437 2.12574
A3 2.12690 0.00208 0.00580 -0.00217 0.00363 2.13053
A4 2.03252 0.01036 0.05505 0.00115 0.05608 2.08860
A5 2.20519 -0.00810 -0.02848 -0.00032 -0.02892 2.17627
A6 2.04502 -0.00223 -0.02624 -0.00053 -0.02689 2.01813
A7 1.90898 -0.00029 0.00290 0.00092 0.00388 1.91285
A8 1.88287 0.01013 0.02853 -0.00541 0.02316 1.90602
A9 2.00364 -0.01019 -0.03537 0.00087 -0.03455 1.96909
A10 1.82092 0.00172 0.04469 0.00399 0.04876 1.86968
A11 1.88021 0.00691 0.01987 0.00102 0.02091 1.90112
A12 1.95814 -0.00720 -0.05461 -0.00094 -0.05571 1.90243
A13 1.95564 -0.01269 -0.06112 -0.00027 -0.06130 1.89434
A14 1.97397 -0.01229 -0.05793 0.00048 -0.05738 1.91659
A15 1.86184 0.02440 0.08960 -0.00163 0.08783 1.94967
A16 1.82439 0.00916 0.04960 0.00043 0.05024 1.87463
A17 1.90965 -0.00416 -0.00784 0.00069 -0.00733 1.90232
A18 1.93916 -0.00555 -0.01495 0.00041 -0.01472 1.92444
A19 2.01043 0.00035 0.00003 0.00249 0.00234 2.01276
A20 2.18835 0.00133 -0.00506 -0.00160 -0.00684 2.18151
A21 2.08209 -0.00164 0.00713 -0.00013 0.00683 2.08892
A22 2.12081 0.00081 0.00592 0.00116 0.00730 2.12811
A23 2.09668 0.00458 0.02879 -0.00017 0.02884 2.12551
A24 2.01698 -0.00023 0.00942 0.00293 0.01256 2.02955
D1 0.06133 -0.00329 -0.05710 -0.00487 -0.06188 -0.00055
D2 -3.04651 -0.00444 -0.10208 -0.01572 -0.11790 3.11878
D3 -3.08764 -0.00262 -0.05078 -0.00691 -0.05759 3.13796
D4 0.08771 -0.00378 -0.09576 -0.01776 -0.11361 -0.02590
D5 0.40719 0.00188 0.21338 -0.13782 0.07546 0.48264
D6 -1.56333 -0.00524 0.14287 -0.14015 0.00278 -1.56056
D7 2.52259 0.00360 0.21699 -0.13520 0.08164 2.60422
D8 -2.70044 0.00050 0.16877 -0.14877 0.02004 -2.68040
D9 1.61223 -0.00662 0.09827 -0.15110 -0.05265 1.55958
D10 -0.58504 0.00222 0.17238 -0.14615 0.02621 -0.55882
D11 -3.01960 0.00358 -0.00605 0.00213 -0.00383 -3.02343
D12 -0.96287 -0.00189 -0.01871 0.00282 -0.01603 -0.97890
D13 1.17413 0.00044 -0.01470 0.00249 -0.01224 1.16189
D14 -0.88854 0.00156 -0.01146 0.00466 -0.00668 -0.89522
D15 1.16820 -0.00391 -0.02412 0.00535 -0.01889 1.14931
D16 -2.97799 -0.00158 -0.02011 0.00502 -0.01509 -2.99309
D17 1.10588 0.00388 0.02372 0.00956 0.03343 1.13931
D18 -3.12057 -0.00159 0.01106 0.01025 0.02122 -3.09934
D19 -0.98357 0.00073 0.01507 0.00992 0.02502 -0.95855
D20 1.01169 0.00035 0.11166 0.00460 0.11627 1.12796
D21 -2.05579 -0.00019 0.04896 -0.00757 0.04137 -2.01443
D22 -1.10724 0.00342 0.13646 0.00551 0.14203 -0.96521
D23 2.10846 0.00289 0.07376 -0.00666 0.06713 2.17558
D24 -3.11278 -0.00208 0.08953 0.00435 0.09386 -3.01892
D25 0.10292 -0.00262 0.02682 -0.00782 0.01895 0.12187
D26 -3.03091 -0.00790 -0.11544 0.00172 -0.11374 3.13854
D27 -0.23420 0.00971 0.20835 0.01574 0.22407 -0.01013
D28 0.18759 -0.00854 -0.18049 -0.01100 -0.19147 -0.00388
D29 2.98430 0.00907 0.14330 0.00302 0.14634 3.13064
Item Value Threshold Converged?
Maximum Force 0.033353 0.000450 NO
RMS Force 0.007768 0.000300 NO
Maximum Displacement 0.316300 0.001800 NO
RMS Displacement 0.080390 0.001200 NO
Predicted change in Energy=-7.233643D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.103389 -0.244011 0.043203
2 1 0 -0.121223 -0.220202 1.116472
3 1 0 0.789037 -0.638835 -0.406709
4 6 0 -1.119412 0.183501 -0.677289
5 1 0 -1.994343 0.567764 -0.187095
6 6 0 -1.153409 0.206369 -2.190692
7 1 0 -0.508983 -0.573527 -2.580784
8 1 0 -0.757212 1.154537 -2.542755
9 6 0 -2.582931 0.011858 -2.763821
10 1 0 -2.512372 -0.080861 -3.843387
11 1 0 -3.007679 -0.910973 -2.386185
12 6 0 -3.480277 1.174437 -2.429208
13 1 0 -3.196833 2.116062 -2.867668
14 6 0 -4.549953 1.107271 -1.661991
15 1 0 -5.154164 1.969764 -1.453418
16 1 0 -4.869054 0.183605 -1.215581
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073681 0.000000
3 H 1.074585 1.823159 0.000000
4 C 1.316882 2.092113 2.095622 0.000000
5 H 2.070681 2.414282 3.041598 1.073989 0.000000
6 C 2.509118 3.490660 2.769488 1.513958 2.202766
7 H 2.675517 3.734287 2.532927 2.137523 3.039504
8 H 3.011743 3.960345 3.189006 2.134025 2.724689
9 C 3.754062 4.601145 4.165279 2.554401 2.700923
10 H 4.575521 5.507922 4.798061 3.469063 3.749339
11 H 3.844693 4.591013 4.290389 2.771958 2.837166
12 C 4.419070 5.079381 5.060188 3.102395 2.757376
13 H 4.859270 5.548953 5.434421 3.584442 3.320946
14 C 4.950311 5.394042 5.755818 3.686678 2.999588
15 H 5.714105 6.060592 6.574346 4.480215 3.681528
16 H 4.947621 5.305038 5.774485 3.788082 3.077227
6 7 8 9 10
6 C 0.000000
7 H 1.084294 0.000000
8 H 1.086252 1.746215 0.000000
9 C 1.552368 2.162739 2.165141 0.000000
10 H 2.158861 2.418771 2.509669 1.085835 0.000000
11 H 2.173704 2.528877 3.058668 1.083807 1.748672
12 C 2.531474 3.450643 2.725504 1.506249 2.124269
13 H 2.877639 3.813230 2.642319 2.194387 2.499397
14 C 3.553542 4.471990 3.893952 2.506618 3.212769
15 H 4.433867 5.414516 4.602656 3.487375 4.110484
16 H 3.841533 4.631116 4.428469 2.766387 3.539669
11 12 13 14 15
11 H 0.000000
12 C 2.138723 0.000000
13 H 3.070920 1.076683 0.000000
14 C 2.641283 1.318082 2.074187 0.000000
15 H 3.711616 2.094423 2.419226 1.073530 0.000000
16 H 2.456243 2.093642 3.043042 1.074368 1.824340
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.642290 -0.638589 0.046817
2 1 0 -3.057679 -1.626926 0.105423
3 1 0 -3.344321 0.173530 0.095261
4 6 0 -1.346621 -0.436535 -0.073989
5 1 0 -0.679134 -1.276891 -0.115385
6 6 0 -0.693962 0.924545 -0.190456
7 1 0 -1.309117 1.666570 0.306210
8 1 0 -0.637501 1.205307 -1.238276
9 6 0 0.732602 0.962476 0.420544
10 1 0 1.085829 1.989189 0.409176
11 1 0 0.697506 0.643083 1.455626
12 6 0 1.695064 0.104240 -0.357841
13 1 0 1.883229 0.423788 -1.368647
14 6 0 2.296410 -0.971631 0.109303
15 1 0 2.972994 -1.549770 -0.491076
16 1 0 2.140975 -1.314922 1.115413
---------------------------------------------------------------------
Rotational constants (GHZ): 7.3199348 1.8766620 1.6045372
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.0752185951 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.691245426 A.U. after 12 cycles
Convg = 0.2149D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000934162 -0.001155741 -0.000745605
2 1 -0.000295667 0.000092519 -0.000205493
3 1 0.000350526 -0.000098728 -0.000224793
4 6 0.000444765 0.000017833 0.000330196
5 1 -0.000325772 0.001281738 0.000112988
6 6 0.000404172 -0.002057885 0.000088801
7 1 0.000963733 0.000221895 0.000065671
8 1 -0.001196732 0.001040536 -0.000666474
9 6 0.000913078 -0.000320310 0.000464966
10 1 0.000597986 -0.000001495 -0.000432131
11 1 0.000516929 -0.000178299 0.001022486
12 6 -0.003128997 0.000574601 0.000728913
13 1 0.000382540 0.000444749 0.000576360
14 6 0.001049919 0.000368366 -0.001074380
15 1 0.000199559 0.000028638 -0.000144037
16 1 0.000058123 -0.000258418 0.000102533
-------------------------------------------------------------------
Cartesian Forces: Max 0.003128997 RMS 0.000795904
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001793007 RMS 0.000587487
Search for a local minimum.
Step number 9 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 7 9
Trust test= 1.10D+00 RLast= 3.96D-01 DXMaxT set to 5.00D-01
Maximum step size ( 0.500) exceeded in linear search.
-- Step size scaled by 0.939
Quartic linear search produced a step of 1.26304.
Iteration 1 RMS(Cart)= 0.09461465 RMS(Int)= 0.00596008
Iteration 2 RMS(Cart)= 0.00849451 RMS(Int)= 0.00004742
Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00003591
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003591
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02896 -0.00020 0.00048 0.00000 0.00048 2.02944
R2 2.03067 0.00042 -0.00286 0.00000 -0.00286 2.02781
R3 2.48855 -0.00094 0.00213 0.00000 0.00213 2.49067
R4 2.02954 0.00078 -0.00429 0.00000 -0.00429 2.02525
R5 2.86097 -0.00075 -0.00358 0.00000 -0.00358 2.85739
R6 2.04902 0.00039 -0.00250 0.00000 -0.00250 2.04652
R7 2.05272 0.00069 -0.00414 0.00000 -0.00414 2.04858
R8 2.93355 -0.00108 0.01172 0.00000 0.01172 2.94527
R9 2.05193 0.00047 -0.00320 0.00000 -0.00320 2.04873
R10 2.04810 0.00031 -0.00393 0.00000 -0.00393 2.04416
R11 2.84640 0.00179 -0.00941 0.00000 -0.00941 2.83698
R12 2.03464 0.00025 -0.00202 0.00000 -0.00202 2.03262
R13 2.49081 -0.00172 0.00473 0.00000 0.00473 2.49554
R14 2.02868 -0.00012 0.00036 0.00000 0.00036 2.02904
R15 2.03026 0.00025 -0.00206 0.00000 -0.00206 2.02820
A1 2.02691 0.00025 0.00176 0.00000 0.00176 2.02867
A2 2.12574 -0.00039 0.00173 0.00000 0.00172 2.12746
A3 2.13053 0.00014 -0.00349 0.00000 -0.00349 2.12704
A4 2.08860 0.00066 -0.00582 0.00000 -0.00583 2.08276
A5 2.17627 -0.00075 0.00313 0.00000 0.00311 2.17938
A6 2.01813 0.00010 0.00257 0.00000 0.00255 2.02068
A7 1.91285 0.00007 0.00085 0.00000 0.00084 1.91369
A8 1.90602 0.00089 -0.01048 0.00000 -0.01049 1.89553
A9 1.96909 -0.00108 0.00561 0.00000 0.00562 1.97471
A10 1.86968 0.00001 -0.00063 0.00000 -0.00065 1.86903
A11 1.90112 0.00066 -0.00126 0.00000 -0.00127 1.89985
A12 1.90243 -0.00050 0.00567 0.00000 0.00570 1.90813
A13 1.89434 -0.00084 0.00766 0.00000 0.00764 1.90197
A14 1.91659 -0.00084 0.00818 0.00000 0.00816 1.92474
A15 1.94967 0.00123 -0.01381 0.00000 -0.01377 1.93590
A16 1.87463 0.00057 -0.00560 0.00000 -0.00566 1.86897
A17 1.90232 -0.00001 0.00166 0.00000 0.00171 1.90404
A18 1.92444 -0.00015 0.00223 0.00000 0.00228 1.92672
A19 2.01276 0.00007 0.00291 0.00000 0.00290 2.01566
A20 2.18151 0.00016 -0.00159 0.00000 -0.00161 2.17990
A21 2.08892 -0.00023 -0.00131 0.00000 -0.00132 2.08760
A22 2.12811 -0.00021 0.00097 0.00000 0.00083 2.12893
A23 2.12551 -0.00002 -0.00367 0.00000 -0.00381 2.12171
A24 2.02955 0.00023 0.00275 0.00000 0.00261 2.03215
D1 -0.00055 -0.00007 0.00135 0.00000 0.00133 0.00078
D2 3.11878 0.00012 -0.00678 0.00000 -0.00676 3.11202
D3 3.13796 -0.00005 -0.00204 0.00000 -0.00206 3.13590
D4 -0.02590 0.00014 -0.01017 0.00000 -0.01015 -0.03605
D5 0.48264 -0.00075 -0.20177 0.00000 -0.20176 0.28089
D6 -1.56056 -0.00131 -0.19541 0.00000 -0.19543 -1.75598
D7 2.60422 -0.00059 -0.19900 0.00000 -0.19897 2.40526
D8 -2.68040 -0.00055 -0.20967 0.00000 -0.20968 -2.89008
D9 1.55958 -0.00111 -0.20331 0.00000 -0.20335 1.35623
D10 -0.55882 -0.00039 -0.20690 0.00000 -0.20689 -0.76572
D11 -3.02343 0.00027 0.00359 0.00000 0.00356 -3.01987
D12 -0.97890 0.00000 0.00580 0.00000 0.00584 -0.97306
D13 1.16189 0.00006 0.00501 0.00000 0.00501 1.16691
D14 -0.89522 0.00010 0.00751 0.00000 0.00748 -0.88775
D15 1.14931 -0.00017 0.00972 0.00000 0.00975 1.15906
D16 -2.99309 -0.00011 0.00893 0.00000 0.00893 -2.98416
D17 1.13931 0.00020 0.00920 0.00000 0.00916 1.14847
D18 -3.09934 -0.00007 0.01141 0.00000 0.01143 -3.08791
D19 -0.95855 0.00000 0.01062 0.00000 0.01061 -0.94794
D20 1.12796 -0.00036 -0.00861 0.00000 -0.00860 1.11936
D21 -2.01443 -0.00013 -0.01592 0.00000 -0.01592 -2.03035
D22 -0.96521 -0.00008 -0.01060 0.00000 -0.01061 -0.97582
D23 2.17558 0.00015 -0.01791 0.00000 -0.01793 2.15766
D24 -3.01892 -0.00068 -0.00610 0.00000 -0.00608 -3.02501
D25 0.12187 -0.00046 -0.01341 0.00000 -0.01340 0.10847
D26 3.13854 -0.00012 0.01707 0.00000 0.01706 -3.12758
D27 -0.01013 -0.00006 -0.00707 0.00000 -0.00708 -0.01721
D28 -0.00388 0.00011 0.00946 0.00000 0.00947 0.00559
D29 3.13064 0.00017 -0.01468 0.00000 -0.01467 3.11596
Item Value Threshold Converged?
Maximum Force 0.001793 0.000450 NO
RMS Force 0.000587 0.000300 NO
Maximum Displacement 0.448631 0.001800 NO
RMS Displacement 0.096237 0.001200 NO
Predicted change in Energy=-6.733723D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.141429 -0.303905 0.039266
2 1 0 -0.135187 -0.247395 1.111696
3 1 0 0.660469 -0.856571 -0.411287
4 6 0 -1.084692 0.267208 -0.682696
5 1 0 -1.869763 0.805169 -0.189908
6 6 0 -1.139623 0.261281 -2.193750
7 1 0 -0.472823 -0.499975 -2.579355
8 1 0 -0.776793 1.216134 -2.556792
9 6 0 -2.571747 0.006949 -2.753644
10 1 0 -2.514319 -0.106485 -3.830303
11 1 0 -2.970496 -0.917298 -2.357542
12 6 0 -3.485655 1.152784 -2.428628
13 1 0 -3.225917 2.094247 -2.879329
14 6 0 -4.554617 1.071377 -1.657502
15 1 0 -5.183772 1.920170 -1.466216
16 1 0 -4.855832 0.143067 -1.210918
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073936 0.000000
3 H 1.073069 1.823085 0.000000
4 C 1.318008 2.094330 2.093353 0.000000
5 H 2.066326 2.410564 3.035203 1.071717 0.000000
6 C 2.510416 3.491936 2.768952 1.512064 2.200977
7 H 2.646780 3.715058 2.472252 2.135479 3.060114
8 H 3.074691 4.001423 3.311347 2.123087 2.639245
9 C 3.715296 4.576284 4.084057 2.562790 2.775370
10 H 4.543473 5.486664 4.725629 3.477198 3.807760
11 H 3.758266 4.530272 4.120134 2.786472 2.979454
12 C 4.404122 5.071492 5.029663 3.097926 2.782770
13 H 4.876823 5.564547 5.468323 3.570450 3.276257
14 C 4.924089 5.379497 5.697996 3.692874 3.071342
15 H 5.712986 6.068953 6.555785 4.488725 3.722210
16 H 4.897790 5.275556 5.662885 3.809978 3.224508
6 7 8 9 10
6 C 0.000000
7 H 1.082970 0.000000
8 H 1.084062 1.742968 0.000000
9 C 1.558571 2.166294 2.173187 0.000000
10 H 2.168720 2.426398 2.527874 1.084140 0.000000
11 H 2.183569 2.541994 3.066524 1.081725 1.741993
12 C 2.520677 3.439693 2.712632 1.501267 2.119893
13 H 2.860491 3.794668 2.621702 2.191016 2.500789
14 C 3.550493 4.469900 3.886082 2.503260 3.204878
15 H 4.431293 5.411952 4.594180 3.484331 4.101490
16 H 3.845795 4.636474 4.427348 2.759634 3.522235
11 12 13 14 15
11 H 0.000000
12 C 2.134404 0.000000
13 H 3.067068 1.075616 0.000000
14 C 2.637105 1.320584 2.074745 0.000000
15 H 3.707328 2.097312 2.420823 1.073721 0.000000
16 H 2.448186 2.092780 3.040941 1.073278 1.825052
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.622967 -0.639196 0.108668
2 1 0 -3.050043 -1.624557 0.111309
3 1 0 -3.288628 0.166943 0.350562
4 6 0 -1.351281 -0.432135 -0.168973
5 1 0 -0.721493 -1.267927 -0.400051
6 6 0 -0.689296 0.926051 -0.227648
7 1 0 -1.320255 1.659935 0.258284
8 1 0 -0.598501 1.221976 -1.266577
9 6 0 0.718507 0.950697 0.440654
10 1 0 1.076335 1.973625 0.471265
11 1 0 0.653870 0.605884 1.463911
12 6 0 1.694025 0.112155 -0.333306
13 1 0 1.906793 0.452150 -1.331345
14 6 0 2.289783 -0.972647 0.127366
15 1 0 2.990861 -1.530974 -0.463934
16 1 0 2.118430 -1.326601 1.126006
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2608262 1.8853238 1.6174483
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.1805948111 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.691788798 A.U. after 13 cycles
Convg = 0.2491D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002485878 -0.000557422 -0.001986857
2 1 -0.000434718 0.000136585 -0.000471954
3 1 0.001395348 -0.000553167 -0.000387526
4 6 0.001927126 -0.001122086 0.001089849
5 1 -0.002244514 0.001852496 0.000219347
6 6 -0.000525585 -0.005493268 0.000100753
7 1 0.001627361 -0.000633601 0.000060216
8 1 -0.001601267 0.002356132 -0.002305696
9 6 0.004297473 0.001721102 0.002600549
10 1 0.001917707 0.000597601 -0.001665106
11 1 0.001020962 -0.001138480 0.002523292
12 6 -0.009464991 0.001326978 0.002911482
13 1 0.000814779 0.001154008 0.000336796
14 6 0.002929844 0.000858752 -0.004751640
15 1 0.000779774 0.000068281 0.000508260
16 1 0.000046580 -0.000573912 0.001218235
-------------------------------------------------------------------
Cartesian Forces: Max 0.009464991 RMS 0.002305438
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005190697 RMS 0.001649480
Search for a local minimum.
Step number 10 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10
Eigenvalues --- 0.00102 0.00225 0.00240 0.01307 0.01851
Eigenvalues --- 0.02681 0.02694 0.02745 0.03872 0.04064
Eigenvalues --- 0.04263 0.05171 0.05346 0.09117 0.09945
Eigenvalues --- 0.12663 0.13364 0.14252 0.15638 0.15998
Eigenvalues --- 0.16010 0.16071 0.16143 0.20677 0.21871
Eigenvalues --- 0.22813 0.24298 0.28017 0.29678 0.33020
Eigenvalues --- 0.37075 0.37166 0.37217 0.37228 0.37230
Eigenvalues --- 0.37231 0.37233 0.37252 0.37417 0.40164
Eigenvalues --- 0.54286 0.608821000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.06690057D-03.
Quartic linear search produced a step of 0.22457.
Iteration 1 RMS(Cart)= 0.09254826 RMS(Int)= 0.00488283
Iteration 2 RMS(Cart)= 0.00830152 RMS(Int)= 0.00005575
Iteration 3 RMS(Cart)= 0.00003320 RMS(Int)= 0.00005011
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02944 -0.00047 0.00011 -0.00074 -0.00063 2.02882
R2 2.02781 0.00149 -0.00064 0.00232 0.00167 2.02948
R3 2.49067 -0.00223 0.00048 -0.00281 -0.00233 2.48834
R4 2.02525 0.00267 -0.00096 0.00484 0.00388 2.02913
R5 2.85739 -0.00160 -0.00080 -0.00646 -0.00727 2.85012
R6 2.04652 0.00143 -0.00056 0.00184 0.00127 2.04779
R7 2.04858 0.00231 -0.00093 0.00493 0.00400 2.05258
R8 2.94527 -0.00413 0.00263 -0.00844 -0.00581 2.93946
R9 2.04873 0.00169 -0.00072 0.00315 0.00243 2.05116
R10 2.04416 0.00152 -0.00088 0.00253 0.00165 2.04581
R11 2.83698 0.00519 -0.00211 0.01031 0.00820 2.84518
R12 2.03262 0.00107 -0.00045 0.00199 0.00153 2.03415
R13 2.49554 -0.00483 0.00106 -0.00648 -0.00542 2.49012
R14 2.02904 -0.00031 0.00008 -0.00057 -0.00049 2.02854
R15 2.02820 0.00099 -0.00046 0.00147 0.00101 2.02921
A1 2.02867 0.00011 0.00039 0.00097 0.00136 2.03003
A2 2.12746 -0.00080 0.00039 -0.00245 -0.00206 2.12540
A3 2.12704 0.00069 -0.00078 0.00149 0.00070 2.12774
A4 2.08276 0.00193 -0.00131 0.01018 0.00871 2.09147
A5 2.17938 -0.00155 0.00070 -0.00390 -0.00336 2.17601
A6 2.02068 -0.00037 0.00057 -0.00540 -0.00499 2.01569
A7 1.91369 0.00026 0.00019 0.00262 0.00282 1.91651
A8 1.89553 0.00275 -0.00236 0.00699 0.00452 1.90005
A9 1.97471 -0.00335 0.00126 -0.01152 -0.01029 1.96441
A10 1.86903 -0.00011 -0.00015 0.00749 0.00735 1.87638
A11 1.89985 0.00195 -0.00029 0.00744 0.00719 1.90703
A12 1.90813 -0.00135 0.00128 -0.01210 -0.01083 1.89730
A13 1.90197 -0.00244 0.00172 -0.01066 -0.00897 1.89301
A14 1.92474 -0.00276 0.00183 -0.01386 -0.01205 1.91269
A15 1.93590 0.00464 -0.00309 0.01274 0.00968 1.94558
A16 1.86897 0.00179 -0.00127 0.01091 0.00958 1.87855
A17 1.90404 -0.00065 0.00038 0.00047 0.00088 1.90492
A18 1.92672 -0.00071 0.00051 0.00025 0.00080 1.92752
A19 2.01566 -0.00038 0.00065 -0.00127 -0.00066 2.01500
A20 2.17990 0.00076 -0.00036 0.00090 0.00050 2.18040
A21 2.08760 -0.00038 -0.00030 0.00050 0.00016 2.08776
A22 2.12893 -0.00041 0.00019 -0.00232 -0.00217 2.12676
A23 2.12171 0.00045 -0.00086 0.00172 0.00083 2.12253
A24 2.03215 0.00000 0.00059 0.00104 0.00159 2.03374
D1 0.00078 -0.00017 0.00030 -0.01622 -0.01599 -0.01522
D2 3.11202 0.00035 -0.00152 0.02037 0.01893 3.13096
D3 3.13590 0.00002 -0.00046 -0.01454 -0.01508 3.12082
D4 -0.03605 0.00053 -0.00228 0.02205 0.01985 -0.01620
D5 0.28089 -0.00039 -0.04531 -0.15748 -0.20272 0.07817
D6 -1.75598 -0.00197 -0.04389 -0.17189 -0.21575 -1.97173
D7 2.40526 0.00001 -0.04468 -0.15390 -0.19851 2.20674
D8 -2.89008 0.00015 -0.04709 -0.12181 -0.16894 -3.05902
D9 1.35623 -0.00143 -0.04567 -0.13623 -0.18197 1.17426
D10 -0.76572 0.00055 -0.04646 -0.11823 -0.16473 -0.93045
D11 -3.01987 0.00079 0.00080 0.01129 0.01210 -3.00777
D12 -0.97306 -0.00008 0.00131 0.01020 0.01158 -0.96148
D13 1.16691 0.00028 0.00113 0.00966 0.01082 1.17773
D14 -0.88775 0.00026 0.00168 0.01226 0.01391 -0.87384
D15 1.15906 -0.00061 0.00219 0.01117 0.01339 1.17245
D16 -2.98416 -0.00024 0.00201 0.01062 0.01263 -2.97152
D17 1.14847 0.00048 0.00206 0.01868 0.02066 1.16913
D18 -3.08791 -0.00039 0.00257 0.01758 0.02014 -3.06777
D19 -0.94794 -0.00002 0.00238 0.01704 0.01938 -0.92856
D20 1.11936 -0.00031 -0.00193 -0.00795 -0.00987 1.10948
D21 -2.03035 0.00024 -0.00358 0.01076 0.00718 -2.02317
D22 -0.97582 0.00025 -0.00238 -0.00297 -0.00535 -0.98118
D23 2.15766 0.00080 -0.00403 0.01573 0.01170 2.16936
D24 -3.02501 -0.00113 -0.00137 -0.01666 -0.01802 -3.04303
D25 0.10847 -0.00058 -0.00301 0.00204 -0.00097 0.10750
D26 -3.12758 -0.00102 0.00383 -0.01618 -0.01235 -3.13993
D27 -0.01721 0.00048 -0.00159 0.00133 -0.00026 -0.01747
D28 0.00559 -0.00045 0.00213 0.00323 0.00536 0.01095
D29 3.11596 0.00105 -0.00330 0.02074 0.01745 3.13341
Item Value Threshold Converged?
Maximum Force 0.005191 0.000450 NO
RMS Force 0.001649 0.000300 NO
Maximum Displacement 0.361429 0.001800 NO
RMS Displacement 0.094654 0.001200 NO
Predicted change in Energy=-6.594327D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.209334 -0.359284 0.028373
2 1 0 -0.197162 -0.293793 1.099908
3 1 0 0.498145 -1.034529 -0.415356
4 6 0 -1.050071 0.345451 -0.699911
5 1 0 -1.756542 0.996429 -0.220219
6 6 0 -1.115135 0.314305 -2.206404
7 1 0 -0.425038 -0.428711 -2.588477
8 1 0 -0.801458 1.280262 -2.591526
9 6 0 -2.545160 0.006725 -2.735549
10 1 0 -2.490914 -0.134676 -3.810357
11 1 0 -2.901923 -0.918278 -2.300686
12 6 0 -3.498634 1.132003 -2.433086
13 1 0 -3.271304 2.071087 -2.907572
14 6 0 -4.549287 1.038899 -1.643257
15 1 0 -5.198453 1.874628 -1.463102
16 1 0 -4.809927 0.116238 -1.159687
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073604 0.000000
3 H 1.073955 1.824327 0.000000
4 C 1.316772 2.091754 2.093392 0.000000
5 H 2.072103 2.416418 3.040803 1.073768 0.000000
6 C 2.503682 3.484846 2.762223 1.508218 2.195820
7 H 2.626643 3.697880 2.437568 2.134637 3.067992
8 H 3.146838 4.058264 3.432628 2.124590 2.572128
9 C 3.637212 4.507121 3.966007 2.548303 2.815727
10 H 4.471231 5.421929 4.611967 3.461419 3.835074
11 H 3.603751 4.389733 3.889530 2.754786 3.050630
12 C 4.370608 5.041296 4.973866 3.101293 2.819583
13 H 4.888982 5.576998 5.483133 3.575677 3.266690
14 C 4.856383 5.314322 5.593158 3.689890 3.134688
15 H 5.666230 6.023619 6.481682 4.486637 3.763342
16 H 4.775255 5.152814 5.482146 3.794792 3.313683
6 7 8 9 10
6 C 0.000000
7 H 1.083645 0.000000
8 H 1.086179 1.749940 0.000000
9 C 1.555498 2.169366 2.164055 0.000000
10 H 2.160328 2.418117 2.518305 1.085425 0.000000
11 H 2.172731 2.541153 3.054524 1.082596 1.749876
12 C 2.530036 3.450647 2.705890 1.505606 2.125288
13 H 2.868273 3.801584 2.612552 2.195102 2.507871
14 C 3.554655 4.478476 3.873460 2.504998 3.210997
15 H 4.434026 5.418240 4.578228 3.485419 4.108244
16 H 3.845300 4.643884 4.412815 2.761250 3.530839
11 12 13 14 15
11 H 0.000000
12 C 2.139450 0.000000
13 H 3.072631 1.076427 0.000000
14 C 2.641319 1.317714 2.072956 0.000000
15 H 3.711593 2.093262 2.416400 1.073459 0.000000
16 H 2.452057 2.091127 3.040378 1.073814 1.826185
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.572629 -0.660646 0.158576
2 1 0 -2.998459 -1.645373 0.118484
3 1 0 -3.195700 0.111030 0.570494
4 6 0 -1.351414 -0.415347 -0.268450
5 1 0 -0.750413 -1.215974 -0.656744
6 6 0 -0.694188 0.942076 -0.255142
7 1 0 -1.345592 1.660733 0.228069
8 1 0 -0.547447 1.271290 -1.279774
9 6 0 0.683263 0.930926 0.467407
10 1 0 1.031651 1.954832 0.558997
11 1 0 0.565238 0.533970 1.467663
12 6 0 1.701456 0.129668 -0.299481
13 1 0 1.952303 0.511918 -1.273983
14 6 0 2.273466 -0.975600 0.133601
15 1 0 2.996190 -1.507748 -0.455300
16 1 0 2.052515 -1.381137 1.103032
---------------------------------------------------------------------
Rotational constants (GHZ): 7.1070380 1.9145587 1.6445446
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.5428163746 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692521151 A.U. after 13 cycles
Convg = 0.2430D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001226833 -0.000080529 -0.000403912
2 1 -0.000204677 -0.000194289 -0.000110576
3 1 0.000941744 0.000046217 -0.000157962
4 6 -0.000208448 -0.001601044 0.000567910
5 1 -0.000242562 0.001213205 0.000329045
6 6 -0.000195341 -0.000932296 -0.000196612
7 1 0.000605565 -0.000241747 -0.000042049
8 1 -0.000282069 0.000561098 -0.001491029
9 6 0.002301148 0.000573543 0.000876291
10 1 0.000432587 0.000107143 -0.000826595
11 1 0.000182733 -0.000484196 0.001022899
12 6 -0.003110340 0.000578767 0.001727585
13 1 0.000319135 0.000437622 -0.000204805
14 6 0.000592379 0.000189077 -0.002241721
15 1 0.000240686 0.000007563 0.000434213
16 1 -0.000145708 -0.000180134 0.000717319
-------------------------------------------------------------------
Cartesian Forces: Max 0.003110340 RMS 0.000905806
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002191212 RMS 0.000675554
Search for a local minimum.
Step number 11 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 10 11
Trust test= 1.11D+00 RLast= 4.71D-01 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00124 0.00219 0.00240 0.01336 0.01891
Eigenvalues --- 0.02680 0.02690 0.02729 0.03957 0.04044
Eigenvalues --- 0.04248 0.05207 0.05374 0.09081 0.09745
Eigenvalues --- 0.12683 0.13063 0.14158 0.15573 0.15983
Eigenvalues --- 0.16004 0.16114 0.16144 0.20486 0.21467
Eigenvalues --- 0.22054 0.23007 0.27977 0.29429 0.30662
Eigenvalues --- 0.36356 0.37169 0.37217 0.37228 0.37230
Eigenvalues --- 0.37231 0.37231 0.37252 0.37341 0.37447
Eigenvalues --- 0.54096 0.596841000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.47791172D-04.
Quartic linear search produced a step of 0.41458.
Iteration 1 RMS(Cart)= 0.03892064 RMS(Int)= 0.00077224
Iteration 2 RMS(Cart)= 0.00125764 RMS(Int)= 0.00003003
Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003003
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02882 -0.00012 -0.00026 -0.00001 -0.00027 2.02855
R2 2.02948 0.00066 0.00069 0.00102 0.00172 2.03120
R3 2.48834 -0.00056 -0.00097 -0.00006 -0.00103 2.48731
R4 2.02913 0.00104 0.00161 0.00147 0.00308 2.03221
R5 2.85012 0.00017 -0.00301 0.00322 0.00021 2.85033
R6 2.04779 0.00057 0.00053 0.00070 0.00123 2.04902
R7 2.05258 0.00095 0.00166 0.00150 0.00316 2.05574
R8 2.93946 -0.00150 -0.00241 -0.00257 -0.00498 2.93449
R9 2.05116 0.00083 0.00101 0.00166 0.00267 2.05382
R10 2.04581 0.00076 0.00068 0.00157 0.00225 2.04806
R11 2.84518 0.00219 0.00340 0.00442 0.00782 2.85300
R12 2.03415 0.00054 0.00064 0.00105 0.00168 2.03583
R13 2.49012 -0.00120 -0.00225 -0.00006 -0.00230 2.48781
R14 2.02854 -0.00007 -0.00020 0.00006 -0.00015 2.02840
R15 2.02921 0.00051 0.00042 0.00095 0.00137 2.03059
A1 2.03003 -0.00010 0.00056 -0.00093 -0.00040 2.02964
A2 2.12540 -0.00015 -0.00085 0.00079 -0.00009 2.12531
A3 2.12774 0.00024 0.00029 0.00020 0.00046 2.12820
A4 2.09147 0.00033 0.00361 -0.00075 0.00279 2.09426
A5 2.17601 -0.00043 -0.00139 -0.00001 -0.00147 2.17454
A6 2.01569 0.00009 -0.00207 0.00081 -0.00132 2.01437
A7 1.91651 0.00028 0.00117 -0.00264 -0.00152 1.91499
A8 1.90005 0.00170 0.00187 0.01348 0.01531 1.91536
A9 1.96441 -0.00216 -0.00427 -0.00819 -0.01248 1.95193
A10 1.87638 -0.00035 0.00305 -0.00257 0.00046 1.87684
A11 1.90703 0.00088 0.00298 -0.00203 0.00093 1.90796
A12 1.89730 -0.00027 -0.00449 0.00228 -0.00217 1.89513
A13 1.89301 -0.00070 -0.00372 0.00228 -0.00145 1.89155
A14 1.91269 -0.00094 -0.00500 -0.00253 -0.00753 1.90516
A15 1.94558 0.00173 0.00401 0.00415 0.00817 1.95376
A16 1.87855 0.00059 0.00397 0.00102 0.00496 1.88351
A17 1.90492 -0.00031 0.00037 -0.00092 -0.00055 1.90437
A18 1.92752 -0.00040 0.00033 -0.00397 -0.00361 1.92391
A19 2.01500 -0.00042 -0.00027 -0.00245 -0.00275 2.01225
A20 2.18040 0.00050 0.00021 0.00142 0.00161 2.18201
A21 2.08776 -0.00008 0.00007 0.00111 0.00115 2.08891
A22 2.12676 -0.00006 -0.00090 0.00028 -0.00069 2.12607
A23 2.12253 0.00038 0.00034 0.00255 0.00282 2.12535
A24 2.03374 -0.00031 0.00066 -0.00257 -0.00198 2.03176
D1 -0.01522 0.00023 -0.00663 0.01889 0.01222 -0.00299
D2 3.13096 0.00024 0.00785 0.00589 0.01377 -3.13846
D3 3.12082 0.00058 -0.00625 0.03416 0.02788 -3.13449
D4 -0.01620 0.00058 0.00823 0.02117 0.02943 0.01323
D5 0.07817 0.00012 -0.08404 0.01472 -0.06929 0.00888
D6 -1.97173 -0.00060 -0.08945 0.01148 -0.07799 -2.04973
D7 2.20674 -0.00004 -0.08230 0.00464 -0.07760 2.12915
D8 -3.05902 0.00013 -0.07004 0.00224 -0.06782 -3.12684
D9 1.17426 -0.00059 -0.07544 -0.00101 -0.07652 1.09774
D10 -0.93045 -0.00003 -0.06829 -0.00785 -0.07612 -1.00657
D11 -3.00777 0.00051 0.00502 0.00294 0.00796 -2.99980
D12 -0.96148 0.00028 0.00480 0.00405 0.00888 -0.95260
D13 1.17773 0.00028 0.00449 0.00005 0.00455 1.18228
D14 -0.87384 0.00003 0.00577 -0.00741 -0.00164 -0.87548
D15 1.17245 -0.00020 0.00555 -0.00630 -0.00072 1.17173
D16 -2.97152 -0.00020 0.00524 -0.01030 -0.00506 -2.97658
D17 1.16913 -0.00006 0.00857 -0.01033 -0.00180 1.16733
D18 -3.06777 -0.00028 0.00835 -0.00922 -0.00088 -3.06865
D19 -0.92856 -0.00028 0.00804 -0.01323 -0.00522 -0.93377
D20 1.10948 0.00002 -0.00409 -0.02608 -0.03017 1.07931
D21 -2.02317 0.00005 0.00298 -0.03613 -0.03315 -2.05632
D22 -0.98118 0.00001 -0.00222 -0.03091 -0.03313 -1.01431
D23 2.16936 0.00004 0.00485 -0.04096 -0.03611 2.13324
D24 -3.04303 -0.00028 -0.00747 -0.02924 -0.03671 -3.07974
D25 0.10750 -0.00025 -0.00040 -0.03929 -0.03969 0.06782
D26 -3.13993 -0.00043 -0.00512 -0.00254 -0.00766 3.13559
D27 -0.01747 0.00036 -0.00011 0.01426 0.01415 -0.00332
D28 0.01095 -0.00040 0.00222 -0.01297 -0.01074 0.00020
D29 3.13341 0.00039 0.00723 0.00383 0.01107 -3.13871
Item Value Threshold Converged?
Maximum Force 0.002191 0.000450 NO
RMS Force 0.000676 0.000300 NO
Maximum Displacement 0.149942 0.001800 NO
RMS Displacement 0.039000 0.001200 NO
Predicted change in Energy=-1.529578D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.238116 -0.380634 0.022146
2 1 0 -0.227892 -0.316679 1.093650
3 1 0 0.440602 -1.087748 -0.419059
4 6 0 -1.030512 0.373745 -0.709615
5 1 0 -1.692959 1.075775 -0.235486
6 6 0 -1.099765 0.334050 -2.215830
7 1 0 -0.408932 -0.411043 -2.594354
8 1 0 -0.798834 1.296889 -2.623014
9 6 0 -2.532251 0.009506 -2.719853
10 1 0 -2.489977 -0.147847 -3.794407
11 1 0 -2.870431 -0.912255 -2.260954
12 6 0 -3.501991 1.127571 -2.421763
13 1 0 -3.275097 2.070799 -2.890218
14 6 0 -4.562129 1.022020 -1.648378
15 1 0 -5.215495 1.854146 -1.467186
16 1 0 -4.818417 0.098462 -1.162587
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073461 0.000000
3 H 1.074863 1.824752 0.000000
4 C 1.316227 2.091088 2.093935 0.000000
5 H 2.074625 2.419081 3.044111 1.075398 0.000000
6 C 2.502348 3.483715 2.760910 1.508329 2.196315
7 H 2.622246 3.693651 2.431367 2.134127 3.069790
8 H 3.182037 4.091842 3.475646 2.137046 2.559032
9 C 3.596362 4.467581 3.916054 2.535537 2.830799
10 H 4.437470 5.388751 4.567787 3.452251 3.846870
11 H 3.524805 4.311740 3.792930 2.728691 3.072658
12 C 4.347441 5.016344 4.945958 3.099663 2.838149
13 H 4.869768 5.554882 5.467126 3.559942 3.246666
14 C 4.843054 5.300608 5.566836 3.711315 3.198639
15 H 5.655674 6.012200 6.461017 4.503286 3.811983
16 H 4.755237 5.131849 5.442169 3.824813 3.403402
6 7 8 9 10
6 C 0.000000
7 H 1.084294 0.000000
8 H 1.087850 1.752107 0.000000
9 C 1.552864 2.168201 2.161357 0.000000
10 H 2.157967 2.416640 2.513839 1.086836 0.000000
11 H 2.165773 2.534038 3.050069 1.083789 1.755148
12 C 2.538262 3.458921 2.715921 1.509742 2.129557
13 H 2.864117 3.802891 2.608105 2.197674 2.521182
14 C 3.575371 4.494173 3.897160 2.508715 3.204348
15 H 4.450887 5.431818 4.599279 3.488792 4.105165
16 H 3.872105 4.664023 4.441410 2.767589 3.522610
11 12 13 14 15
11 H 0.000000
12 C 2.141405 0.000000
13 H 3.075441 1.077317 0.000000
14 C 2.641687 1.316495 2.073296 0.000000
15 H 3.712461 2.091704 2.416010 1.073383 0.000000
16 H 2.454100 2.092263 3.042476 1.074540 1.825617
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.547055 -0.680712 0.178242
2 1 0 -2.966109 -1.667413 0.122273
3 1 0 -3.158646 0.070538 0.643978
4 6 0 -1.354914 -0.405521 -0.307065
5 1 0 -0.772095 -1.180156 -0.772620
6 6 0 -0.704070 0.954336 -0.259672
7 1 0 -1.361686 1.657529 0.239082
8 1 0 -0.540977 1.319117 -1.271478
9 6 0 0.661539 0.915705 0.478573
10 1 0 1.010275 1.936941 0.607696
11 1 0 0.521658 0.484190 1.462863
12 6 0 1.697520 0.133305 -0.292085
13 1 0 1.944472 0.528744 -1.263298
14 6 0 2.287538 -0.963508 0.134574
15 1 0 3.014981 -1.482660 -0.459949
16 1 0 2.064778 -1.388464 1.096045
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0545646 1.9193191 1.6527026
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.5588739315 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692649182 A.U. after 11 cycles
Convg = 0.4359D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000348010 0.000335467 -0.000075269
2 1 -0.000075429 -0.000119054 0.000008962
3 1 -0.000335586 -0.000309208 0.000085950
4 6 0.000145824 0.000997111 -0.000120177
5 1 -0.000152040 -0.000544117 0.000176988
6 6 0.000117449 0.000273752 -0.000170780
7 1 0.000034222 0.000000002 -0.000099732
8 1 -0.000025049 -0.000353747 0.000284548
9 6 -0.000192177 -0.000174472 0.000038111
10 1 -0.000195291 0.000008044 0.000084260
11 1 -0.000028441 0.000013525 -0.000194525
12 6 0.000313326 -0.000152712 -0.000094802
13 1 -0.000056077 -0.000042415 -0.000023875
14 6 0.000393311 0.000092863 0.000345478
15 1 -0.000191980 -0.000066920 -0.000124062
16 1 -0.000100071 0.000041880 -0.000121072
-------------------------------------------------------------------
Cartesian Forces: Max 0.000997111 RMS 0.000243492
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000537147 RMS 0.000154483
Search for a local minimum.
Step number 12 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12
Trust test= 8.37D-01 RLast= 2.10D-01 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00121 0.00221 0.00241 0.01348 0.01902
Eigenvalues --- 0.02635 0.02697 0.03041 0.04022 0.04141
Eigenvalues --- 0.04321 0.05218 0.05384 0.08986 0.09812
Eigenvalues --- 0.12737 0.13027 0.14202 0.15711 0.15971
Eigenvalues --- 0.16003 0.16103 0.16153 0.20368 0.21414
Eigenvalues --- 0.21930 0.23115 0.27960 0.29585 0.30686
Eigenvalues --- 0.36631 0.37182 0.37215 0.37223 0.37230
Eigenvalues --- 0.37231 0.37233 0.37257 0.37371 0.37453
Eigenvalues --- 0.54074 0.596411000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.03107214D-05.
Quartic linear search produced a step of -0.10639.
Iteration 1 RMS(Cart)= 0.01978637 RMS(Int)= 0.00016143
Iteration 2 RMS(Cart)= 0.00024276 RMS(Int)= 0.00001127
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001127
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02855
R2 2.03120 -0.00004 -0.00018 0.00011 -0.00007 2.03112
R3 2.48731 0.00003 0.00011 -0.00016 -0.00005 2.48726
R4 2.03221 -0.00018 -0.00033 -0.00011 -0.00044 2.03176
R5 2.85033 0.00008 -0.00002 -0.00005 -0.00007 2.85026
R6 2.04902 0.00006 -0.00013 0.00035 0.00021 2.04923
R7 2.05574 -0.00043 -0.00034 -0.00067 -0.00101 2.05473
R8 2.93449 0.00014 0.00053 0.00053 0.00106 2.93554
R9 2.05382 -0.00009 -0.00028 0.00010 -0.00018 2.05364
R10 2.04806 -0.00008 -0.00024 0.00001 -0.00023 2.04783
R11 2.85300 -0.00033 -0.00083 -0.00012 -0.00095 2.85205
R12 2.03583 -0.00004 -0.00018 0.00013 -0.00005 2.03578
R13 2.48781 -0.00003 0.00025 -0.00039 -0.00015 2.48767
R14 2.02840 0.00004 0.00002 0.00009 0.00010 2.02850
R15 2.03059 -0.00007 -0.00015 0.00002 -0.00013 2.03046
A1 2.02964 -0.00006 0.00004 -0.00034 -0.00032 2.02931
A2 2.12531 0.00001 0.00001 0.00001 -0.00001 2.12530
A3 2.12820 0.00005 -0.00005 0.00044 0.00036 2.12856
A4 2.09426 -0.00019 -0.00030 -0.00141 -0.00175 2.09251
A5 2.17454 -0.00015 0.00016 -0.00080 -0.00068 2.17386
A6 2.01437 0.00034 0.00014 0.00212 0.00221 2.01658
A7 1.91499 0.00014 0.00016 0.00041 0.00058 1.91557
A8 1.91536 -0.00011 -0.00163 0.00185 0.00023 1.91558
A9 1.95193 -0.00015 0.00133 -0.00281 -0.00148 1.95045
A10 1.87684 -0.00004 -0.00005 -0.00036 -0.00041 1.87643
A11 1.90796 -0.00003 -0.00010 0.00039 0.00030 1.90826
A12 1.89513 0.00019 0.00023 0.00060 0.00083 1.89596
A13 1.89155 0.00027 0.00015 0.00146 0.00161 1.89317
A14 1.90516 0.00014 0.00080 -0.00037 0.00043 1.90558
A15 1.95376 -0.00038 -0.00087 -0.00051 -0.00138 1.95238
A16 1.88351 -0.00013 -0.00053 -0.00012 -0.00064 1.88286
A17 1.90437 -0.00002 0.00006 -0.00062 -0.00056 1.90380
A18 1.92391 0.00013 0.00038 0.00020 0.00058 1.92449
A19 2.01225 0.00002 0.00029 -0.00033 -0.00004 2.01222
A20 2.18201 0.00000 -0.00017 0.00059 0.00042 2.18243
A21 2.08891 -0.00002 -0.00012 -0.00026 -0.00038 2.08853
A22 2.12607 0.00007 0.00007 0.00037 0.00044 2.12652
A23 2.12535 0.00002 -0.00030 0.00033 0.00004 2.12538
A24 2.03176 -0.00008 0.00021 -0.00070 -0.00048 2.03128
D1 -0.00299 -0.00002 -0.00130 -0.00325 -0.00454 -0.00753
D2 -3.13846 0.00026 -0.00147 0.01493 0.01345 -3.12500
D3 -3.13449 -0.00054 -0.00297 -0.01659 -0.01954 3.12915
D4 0.01323 -0.00025 -0.00313 0.00159 -0.00155 0.01168
D5 0.00888 -0.00016 0.00737 -0.04062 -0.03325 -0.02438
D6 -2.04973 -0.00013 0.00830 -0.04153 -0.03323 -2.08296
D7 2.12915 -0.00020 0.00825 -0.04171 -0.03346 2.09569
D8 -3.12684 0.00011 0.00721 -0.02318 -0.01595 3.14039
D9 1.09774 0.00015 0.00814 -0.02408 -0.01593 1.08181
D10 -1.00657 0.00007 0.00810 -0.02426 -0.01616 -1.02273
D11 -2.99980 -0.00011 -0.00085 -0.00074 -0.00159 -3.00139
D12 -0.95260 -0.00004 -0.00095 -0.00026 -0.00121 -0.95380
D13 1.18228 -0.00003 -0.00048 -0.00061 -0.00109 1.18119
D14 -0.87548 -0.00005 0.00017 -0.00180 -0.00163 -0.87711
D15 1.17173 0.00002 0.00008 -0.00133 -0.00125 1.17048
D16 -2.97658 0.00003 0.00054 -0.00167 -0.00114 -2.97772
D17 1.16733 -0.00001 0.00019 -0.00167 -0.00148 1.16585
D18 -3.06865 0.00006 0.00009 -0.00120 -0.00110 -3.06975
D19 -0.93377 0.00007 0.00056 -0.00155 -0.00099 -0.93476
D20 1.07931 0.00007 0.00321 0.01434 0.01755 1.09686
D21 -2.05632 0.00004 0.00353 0.01304 0.01657 -2.03975
D22 -1.01431 -0.00001 0.00352 0.01325 0.01678 -0.99753
D23 2.13324 -0.00005 0.00384 0.01196 0.01580 2.14904
D24 -3.07974 0.00008 0.00391 0.01366 0.01756 -3.06218
D25 0.06782 0.00005 0.00422 0.01236 0.01658 0.08440
D26 3.13559 0.00021 0.00082 0.00191 0.00273 3.13832
D27 -0.00332 -0.00010 -0.00151 0.00036 -0.00114 -0.00446
D28 0.00020 0.00017 0.00114 0.00057 0.00171 0.00191
D29 -3.13871 -0.00014 -0.00118 -0.00099 -0.00216 -3.14087
Item Value Threshold Converged?
Maximum Force 0.000537 0.000450 NO
RMS Force 0.000154 0.000300 YES
Maximum Displacement 0.071110 0.001800 NO
RMS Displacement 0.019841 0.001200 NO
Predicted change in Energy=-1.715594D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.255898 -0.384437 0.021103
2 1 0 -0.253987 -0.325293 1.092936
3 1 0 0.402972 -1.112278 -0.416371
4 6 0 -1.026847 0.388418 -0.714228
5 1 0 -1.681974 1.097598 -0.241102
6 6 0 -1.094911 0.344405 -2.220341
7 1 0 -0.399334 -0.397305 -2.597142
8 1 0 -0.799867 1.307475 -2.629858
9 6 0 -2.526226 0.009137 -2.722391
10 1 0 -2.485851 -0.149769 -3.796691
11 1 0 -2.858013 -0.913937 -2.261758
12 6 0 -3.501319 1.121927 -2.424580
13 1 0 -3.289822 2.060945 -2.908388
14 6 0 -4.549741 1.017225 -1.635401
15 1 0 -5.209347 1.845136 -1.457211
16 1 0 -4.792032 0.097513 -1.135485
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073465 0.000000
3 H 1.074823 1.824540 0.000000
4 C 1.316199 2.091061 2.094084 0.000000
5 H 2.073372 2.417316 3.043234 1.075163 0.000000
6 C 2.501845 3.483310 2.760414 1.508292 2.197574
7 H 2.622203 3.693642 2.431182 2.134596 3.070965
8 H 3.191562 4.101598 3.493072 2.136779 2.555058
9 C 3.582744 4.453272 3.893007 2.534702 2.838011
10 H 4.427563 5.377776 4.549537 3.452523 3.852837
11 H 3.501833 4.287356 3.752175 2.728397 3.084217
12 C 4.333965 5.001252 4.926262 3.096183 2.842214
13 H 4.875091 5.560667 5.469573 3.568297 3.260005
14 C 4.811003 5.263048 5.527222 3.695232 3.189767
15 H 5.629659 5.980769 6.428667 4.490808 3.805272
16 H 4.706005 5.073310 5.382266 3.799829 3.387115
6 7 8 9 10
6 C 0.000000
7 H 1.084408 0.000000
8 H 1.087318 1.751506 0.000000
9 C 1.553423 2.168998 2.162074 0.000000
10 H 2.159584 2.419451 2.515473 1.086739 0.000000
11 H 2.166488 2.534659 3.050596 1.083665 1.754559
12 C 2.537135 3.458345 2.715587 1.509238 2.128632
13 H 2.870114 3.807202 2.616329 2.197178 2.514500
14 C 3.568009 4.489066 3.890340 2.508466 3.208222
15 H 4.445575 5.428094 4.594311 3.488654 4.107340
16 H 3.860903 4.655865 4.431088 2.767663 3.530105
11 12 13 14 15
11 H 0.000000
12 C 2.141284 0.000000
13 H 3.074819 1.077291 0.000000
14 C 2.642660 1.316417 2.072978 0.000000
15 H 3.713293 2.091935 2.416001 1.073437 0.000000
16 H 2.456003 2.092160 3.042184 1.074473 1.825334
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.532193 -0.685831 0.183216
2 1 0 -2.946117 -1.674742 0.128008
3 1 0 -3.133272 0.054493 0.679069
4 6 0 -1.351889 -0.399298 -0.323897
5 1 0 -0.773457 -1.168610 -0.803012
6 6 0 -0.702346 0.960647 -0.263995
7 1 0 -1.363589 1.661022 0.234174
8 1 0 -0.532381 1.331460 -1.271899
9 6 0 0.658140 0.916374 0.484497
10 1 0 1.008691 1.935766 0.622175
11 1 0 0.510851 0.479857 1.465359
12 6 0 1.697251 0.136883 -0.283904
13 1 0 1.963384 0.546890 -1.243915
14 6 0 2.269952 -0.973107 0.131899
15 1 0 3.002790 -1.488198 -0.459622
16 1 0 2.029610 -1.411953 1.082763
---------------------------------------------------------------------
Rotational constants (GHZ): 6.9793405 1.9360855 1.6632905
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.7130944728 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692657329 A.U. after 10 cycles
Convg = 0.5006D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000179970 -0.000368939 0.000021816
2 1 0.000156993 0.000121149 0.000003797
3 1 0.000177369 0.000165934 0.000009069
4 6 -0.000525873 -0.000139690 0.000065303
5 1 0.000207714 0.000127882 -0.000049371
6 6 0.000213812 0.000222963 -0.000187426
7 1 -0.000065682 -0.000029510 0.000015571
8 1 -0.000023193 -0.000093193 0.000057837
9 6 -0.000024733 -0.000073522 0.000112229
10 1 0.000005496 0.000019916 0.000043754
11 1 0.000048215 0.000007355 -0.000013033
12 6 0.000006040 0.000075317 -0.000219438
13 1 0.000021590 -0.000004653 0.000046842
14 6 0.000072275 -0.000006161 0.000171942
15 1 -0.000036675 -0.000013961 -0.000027206
16 1 -0.000053380 -0.000010886 -0.000051685
-------------------------------------------------------------------
Cartesian Forces: Max 0.000525873 RMS 0.000137006
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000299641 RMS 0.000069237
Search for a local minimum.
Step number 13 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13
Trust test= 4.75D-01 RLast= 8.02D-02 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00133 0.00220 0.00241 0.01569 0.01894
Eigenvalues --- 0.02690 0.02770 0.03737 0.04023 0.04191
Eigenvalues --- 0.04353 0.05220 0.05385 0.08959 0.09813
Eigenvalues --- 0.12682 0.13017 0.14201 0.15577 0.15968
Eigenvalues --- 0.16002 0.16080 0.16143 0.20096 0.21349
Eigenvalues --- 0.21866 0.23045 0.27934 0.29563 0.30654
Eigenvalues --- 0.36653 0.37041 0.37213 0.37223 0.37230
Eigenvalues --- 0.37231 0.37233 0.37255 0.37371 0.37454
Eigenvalues --- 0.54044 0.597791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.02935525D-06.
Quartic linear search produced a step of -0.34280.
Iteration 1 RMS(Cart)= 0.00725028 RMS(Int)= 0.00002285
Iteration 2 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000209
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02855 0.00001 0.00000 0.00001 0.00001 2.02856
R2 2.03112 -0.00001 0.00003 -0.00004 -0.00002 2.03110
R3 2.48726 0.00016 0.00002 0.00015 0.00017 2.48743
R4 2.03176 -0.00006 0.00015 -0.00027 -0.00012 2.03165
R5 2.85026 0.00004 0.00002 0.00014 0.00016 2.85042
R6 2.04923 -0.00003 -0.00007 0.00004 -0.00003 2.04920
R7 2.05473 -0.00011 0.00034 -0.00059 -0.00025 2.05448
R8 2.93554 -0.00005 -0.00036 0.00008 -0.00028 2.93526
R9 2.05364 -0.00005 0.00006 -0.00016 -0.00010 2.05354
R10 2.04783 -0.00003 0.00008 -0.00013 -0.00005 2.04778
R11 2.85205 0.00001 0.00033 -0.00025 0.00008 2.85213
R12 2.03578 -0.00002 0.00002 -0.00008 -0.00006 2.03572
R13 2.48767 0.00007 0.00005 0.00001 0.00006 2.48773
R14 2.02850 0.00001 -0.00004 0.00005 0.00001 2.02852
R15 2.03046 0.00000 0.00004 -0.00006 -0.00002 2.03044
A1 2.02931 -0.00003 0.00011 -0.00018 -0.00007 2.02925
A2 2.12530 0.00002 0.00000 0.00002 0.00002 2.12532
A3 2.12856 0.00001 -0.00012 0.00017 0.00005 2.12862
A4 2.09251 0.00006 0.00060 -0.00030 0.00031 2.09282
A5 2.17386 -0.00009 0.00023 -0.00055 -0.00031 2.17356
A6 2.01658 0.00004 -0.00076 0.00086 0.00011 2.01669
A7 1.91557 0.00001 -0.00020 0.00026 0.00007 1.91564
A8 1.91558 0.00000 -0.00008 -0.00034 -0.00041 1.91517
A9 1.95045 -0.00001 0.00051 -0.00040 0.00011 1.95056
A10 1.87643 0.00002 0.00014 0.00019 0.00033 1.87676
A11 1.90826 -0.00003 -0.00010 -0.00008 -0.00019 1.90807
A12 1.89596 0.00001 -0.00028 0.00038 0.00010 1.89606
A13 1.89317 -0.00002 -0.00055 0.00027 -0.00028 1.89288
A14 1.90558 -0.00001 -0.00015 0.00028 0.00013 1.90572
A15 1.95238 0.00001 0.00047 -0.00043 0.00004 1.95242
A16 1.88286 0.00001 0.00022 -0.00027 -0.00005 1.88281
A17 1.90380 -0.00001 0.00019 -0.00044 -0.00025 1.90355
A18 1.92449 0.00003 -0.00020 0.00059 0.00039 1.92488
A19 2.01222 0.00003 0.00001 0.00018 0.00019 2.01241
A20 2.18243 -0.00006 -0.00014 -0.00014 -0.00029 2.18214
A21 2.08853 0.00003 0.00013 -0.00004 0.00009 2.08862
A22 2.12652 0.00001 -0.00015 0.00017 0.00001 2.12653
A23 2.12538 0.00001 -0.00001 0.00005 0.00004 2.12542
A24 2.03128 -0.00002 0.00017 -0.00022 -0.00006 2.03123
D1 -0.00753 -0.00008 0.00156 -0.00199 -0.00044 -0.00797
D2 -3.12500 -0.00026 -0.00461 -0.00304 -0.00765 -3.13265
D3 3.12915 0.00030 0.00670 0.00019 0.00689 3.13604
D4 0.01168 0.00012 0.00053 -0.00085 -0.00032 0.01136
D5 -0.02438 0.00013 0.01140 0.00088 0.01228 -0.01210
D6 -2.08296 0.00010 0.01139 0.00069 0.01208 -2.07088
D7 2.09569 0.00009 0.01147 0.00069 0.01216 2.10785
D8 3.14039 -0.00005 0.00547 -0.00012 0.00535 -3.13744
D9 1.08181 -0.00008 0.00546 -0.00031 0.00515 1.08696
D10 -1.02273 -0.00009 0.00554 -0.00030 0.00523 -1.01750
D11 -3.00139 0.00000 0.00054 -0.00093 -0.00038 -3.00177
D12 -0.95380 -0.00001 0.00041 -0.00095 -0.00053 -0.95434
D13 1.18119 0.00003 0.00038 -0.00029 0.00009 1.18127
D14 -0.87711 -0.00001 0.00056 -0.00091 -0.00035 -0.87746
D15 1.17048 -0.00003 0.00043 -0.00093 -0.00050 1.16997
D16 -2.97772 0.00001 0.00039 -0.00027 0.00012 -2.97760
D17 1.16585 0.00000 0.00051 -0.00051 0.00000 1.16584
D18 -3.06975 -0.00001 0.00038 -0.00053 -0.00015 -3.06991
D19 -0.93476 0.00003 0.00034 0.00013 0.00047 -0.93430
D20 1.09686 -0.00004 -0.00602 -0.00072 -0.00673 1.09013
D21 -2.03975 -0.00002 -0.00568 0.00023 -0.00545 -2.04520
D22 -0.99753 -0.00001 -0.00575 -0.00049 -0.00624 -1.00377
D23 2.14904 0.00001 -0.00542 0.00046 -0.00496 2.14408
D24 -3.06218 -0.00003 -0.00602 -0.00024 -0.00626 -3.06843
D25 0.08440 -0.00001 -0.00568 0.00071 -0.00497 0.07942
D26 3.13832 0.00003 -0.00094 0.00197 0.00103 3.13936
D27 -0.00446 -0.00007 0.00039 -0.00279 -0.00240 -0.00686
D28 0.00191 0.00005 -0.00059 0.00295 0.00237 0.00428
D29 -3.14087 -0.00005 0.00074 -0.00181 -0.00107 3.14125
Item Value Threshold Converged?
Maximum Force 0.000300 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.023814 0.001800 NO
RMS Displacement 0.007245 0.001200 NO
Predicted change in Energy=-4.063410D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.250075 -0.383074 0.021378
2 1 0 -0.243351 -0.320733 1.093013
3 1 0 0.415574 -1.103947 -0.417346
4 6 0 -1.028874 0.383340 -0.712583
5 1 0 -1.686035 1.090056 -0.238730
6 6 0 -1.096683 0.340618 -2.218830
7 1 0 -0.402840 -0.402461 -2.596082
8 1 0 -0.799373 1.303379 -2.627081
9 6 0 -2.528453 0.009065 -2.721591
10 1 0 -2.487835 -0.148650 -3.796006
11 1 0 -2.862429 -0.913852 -2.262291
12 6 0 -3.501136 1.123913 -2.423377
13 1 0 -3.283835 2.064629 -2.901203
14 6 0 -4.553318 1.019072 -1.639179
15 1 0 -5.211630 1.848013 -1.460949
16 1 0 -4.801904 0.097390 -1.146052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073468 0.000000
3 H 1.074813 1.824498 0.000000
4 C 1.316289 2.091158 2.094186 0.000000
5 H 2.073584 2.417685 3.043404 1.075102 0.000000
6 C 2.501801 3.483370 2.760260 1.508378 2.197679
7 H 2.621986 3.693446 2.430797 2.134707 3.071043
8 H 3.187505 4.097072 3.486294 2.136457 2.556541
9 C 3.587291 4.458886 3.900722 2.534745 2.835984
10 H 4.431133 5.382362 4.556064 3.452401 3.851167
11 H 3.510166 4.297607 3.766332 2.728777 3.081291
12 C 4.337883 5.006512 4.932356 3.096343 2.840497
13 H 4.872006 5.557721 5.467637 3.563937 3.254463
14 C 4.820930 5.275961 5.539853 3.699248 3.191804
15 H 5.638446 5.992493 6.439611 4.494526 3.807642
16 H 4.723652 5.095944 5.403360 3.808597 3.393709
6 7 8 9 10
6 C 0.000000
7 H 1.084391 0.000000
8 H 1.087186 1.751597 0.000000
9 C 1.553274 2.168718 2.161921 0.000000
10 H 2.159206 2.418975 2.515090 1.086688 0.000000
11 H 2.166436 2.534268 3.050474 1.083639 1.754462
12 C 2.537082 3.458190 2.715369 1.509280 2.128451
13 H 2.867313 3.805229 2.612891 2.197318 2.516524
14 C 3.569960 4.490310 3.892157 2.508347 3.206508
15 H 4.447405 5.429329 4.596140 3.488607 4.105875
16 H 3.865058 4.658777 4.434875 2.767436 3.526713
11 12 13 14 15
11 H 0.000000
12 C 2.141584 0.000000
13 H 3.075247 1.077258 0.000000
14 C 2.642644 1.316451 2.073036 0.000000
15 H 3.713326 2.091980 2.416122 1.073445 0.000000
16 H 2.455639 2.092201 3.042223 1.074462 1.825299
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.536985 -0.683930 0.181776
2 1 0 -2.953927 -1.671467 0.124649
3 1 0 -3.141693 0.060364 0.667140
4 6 0 -1.352274 -0.401841 -0.317727
5 1 0 -0.772909 -1.173361 -0.792003
6 6 0 -0.702872 0.958473 -0.262693
7 1 0 -1.362894 1.659875 0.235613
8 1 0 -0.535719 1.326498 -1.271945
9 6 0 0.659435 0.916459 0.482301
10 1 0 1.009915 1.936335 0.616122
11 1 0 0.514887 0.482776 1.464797
12 6 0 1.696922 0.135561 -0.286950
13 1 0 1.955812 0.539699 -1.251385
14 6 0 2.275197 -0.970070 0.132837
15 1 0 3.007211 -1.486158 -0.458849
16 1 0 2.042781 -1.402476 1.088597
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0042541 1.9309922 1.6601167
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.6724686398 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661087 A.U. after 9 cycles
Convg = 0.5870D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000063673 0.000038872 -0.000002749
2 1 -0.000026771 -0.000043810 0.000013673
3 1 -0.000006140 -0.000001771 0.000008958
4 6 0.000015672 0.000033977 0.000022558
5 1 0.000013525 -0.000010078 -0.000013840
6 6 -0.000043947 -0.000003849 -0.000028217
7 1 -0.000020644 0.000003749 0.000023136
8 1 0.000005444 -0.000010561 0.000017024
9 6 -0.000003059 0.000010856 -0.000039756
10 1 -0.000008775 -0.000008268 -0.000015924
11 1 -0.000000568 0.000014582 0.000000365
12 6 0.000064744 0.000003528 0.000044787
13 1 0.000003845 -0.000010444 -0.000015294
14 6 -0.000084495 -0.000038827 -0.000090045
15 1 0.000013251 0.000007915 0.000037313
16 1 0.000014244 0.000014128 0.000038012
-------------------------------------------------------------------
Cartesian Forces: Max 0.000090045 RMS 0.000030335
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000070631 RMS 0.000019058
Search for a local minimum.
Step number 14 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13 14
Trust test= 9.25D-01 RLast= 2.92D-02 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00129 0.00223 0.00241 0.01559 0.01938
Eigenvalues --- 0.02691 0.02899 0.03890 0.04103 0.04258
Eigenvalues --- 0.04663 0.05224 0.05382 0.08983 0.09818
Eigenvalues --- 0.12655 0.13020 0.14235 0.15583 0.15971
Eigenvalues --- 0.16003 0.16081 0.16137 0.20374 0.21435
Eigenvalues --- 0.21775 0.23184 0.27928 0.29519 0.30731
Eigenvalues --- 0.36469 0.36990 0.37213 0.37223 0.37229
Eigenvalues --- 0.37231 0.37243 0.37282 0.37321 0.37451
Eigenvalues --- 0.54057 0.595321000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.17713702D-07.
Quartic linear search produced a step of -0.06935.
Iteration 1 RMS(Cart)= 0.00143903 RMS(Int)= 0.00000095
Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000014
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02856 0.00001 0.00000 0.00003 0.00002 2.02859
R2 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109
R3 2.48743 0.00003 -0.00001 0.00008 0.00007 2.48750
R4 2.03165 -0.00002 0.00001 -0.00006 -0.00005 2.03160
R5 2.85042 0.00003 -0.00001 0.00015 0.00014 2.85056
R6 2.04920 -0.00002 0.00000 -0.00006 -0.00006 2.04914
R7 2.05448 -0.00001 0.00002 -0.00006 -0.00004 2.05444
R8 2.93526 0.00002 0.00002 -0.00005 -0.00003 2.93523
R9 2.05354 0.00002 0.00001 0.00003 0.00004 2.05358
R10 2.04778 -0.00001 0.00000 -0.00003 -0.00002 2.04776
R11 2.85213 -0.00002 -0.00001 -0.00004 -0.00005 2.85208
R12 2.03572 0.00000 0.00000 -0.00001 -0.00001 2.03572
R13 2.48773 0.00004 0.00000 0.00007 0.00007 2.48780
R14 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853
R15 2.03044 0.00000 0.00000 0.00000 0.00001 2.03045
A1 2.02925 -0.00001 0.00000 -0.00009 -0.00008 2.02917
A2 2.12532 0.00001 0.00000 0.00008 0.00008 2.12539
A3 2.12862 0.00000 0.00000 0.00001 0.00001 2.12862
A4 2.09282 0.00001 -0.00002 0.00010 0.00007 2.09290
A5 2.17356 0.00000 0.00002 -0.00006 -0.00004 2.17352
A6 2.01669 0.00000 -0.00001 -0.00003 -0.00004 2.01665
A7 1.91564 -0.00003 0.00000 -0.00021 -0.00021 1.91543
A8 1.91517 -0.00003 0.00003 -0.00016 -0.00013 1.91504
A9 1.95056 0.00007 -0.00001 0.00034 0.00033 1.95089
A10 1.87676 0.00001 -0.00002 0.00007 0.00005 1.87680
A11 1.90807 -0.00002 0.00001 -0.00015 -0.00014 1.90793
A12 1.89606 -0.00001 -0.00001 0.00011 0.00010 1.89616
A13 1.89288 0.00001 0.00002 0.00007 0.00009 1.89297
A14 1.90572 0.00000 -0.00001 -0.00001 -0.00002 1.90569
A15 1.95242 0.00000 0.00000 0.00004 0.00003 1.95246
A16 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279
A17 1.90355 0.00000 0.00002 -0.00001 0.00000 1.90356
A18 1.92488 -0.00001 -0.00003 -0.00006 -0.00009 1.92480
A19 2.01241 -0.00002 -0.00001 -0.00006 -0.00008 2.01233
A20 2.18214 0.00001 0.00002 -0.00002 0.00000 2.18214
A21 2.08862 0.00001 -0.00001 0.00009 0.00008 2.08870
A22 2.12653 0.00001 0.00000 0.00004 0.00003 2.12657
A23 2.12542 0.00001 0.00000 0.00005 0.00005 2.12547
A24 2.03123 -0.00001 0.00000 -0.00008 -0.00008 2.03115
D1 -0.00797 0.00004 0.00003 0.00102 0.00105 -0.00692
D2 -3.13265 0.00005 0.00053 0.00069 0.00123 -3.13143
D3 3.13604 -0.00001 -0.00048 0.00044 -0.00004 3.13600
D4 0.01136 0.00000 0.00002 0.00011 0.00013 0.01150
D5 -0.01210 -0.00001 -0.00085 0.00319 0.00234 -0.00976
D6 -2.07088 0.00001 -0.00084 0.00333 0.00249 -2.06839
D7 2.10785 -0.00001 -0.00084 0.00308 0.00224 2.11009
D8 -3.13744 0.00000 -0.00037 0.00288 0.00251 -3.13493
D9 1.08696 0.00002 -0.00036 0.00301 0.00266 1.08962
D10 -1.01750 0.00000 -0.00036 0.00277 0.00240 -1.01509
D11 -3.00177 0.00001 0.00003 0.00022 0.00025 -3.00152
D12 -0.95434 0.00001 0.00004 0.00023 0.00027 -0.95407
D13 1.18127 0.00000 -0.00001 0.00017 0.00016 1.18144
D14 -0.87746 0.00000 0.00002 0.00008 0.00010 -0.87736
D15 1.16997 0.00000 0.00003 0.00009 0.00012 1.17010
D16 -2.97760 -0.00001 -0.00001 0.00003 0.00002 -2.97758
D17 1.16584 0.00000 0.00000 0.00014 0.00014 1.16598
D18 -3.06991 0.00000 0.00001 0.00014 0.00016 -3.06975
D19 -0.93430 0.00000 -0.00003 0.00008 0.00005 -0.93425
D20 1.09013 0.00001 0.00047 -0.00120 -0.00073 1.08940
D21 -2.04520 0.00000 0.00038 -0.00171 -0.00134 -2.04654
D22 -1.00377 0.00000 0.00043 -0.00130 -0.00087 -1.00464
D23 2.14408 -0.00001 0.00034 -0.00182 -0.00147 2.14261
D24 -3.06843 0.00001 0.00043 -0.00123 -0.00080 -3.06923
D25 0.07942 0.00000 0.00034 -0.00175 -0.00140 0.07802
D26 3.13936 -0.00003 -0.00007 -0.00040 -0.00047 3.13888
D27 -0.00686 0.00004 0.00017 0.00108 0.00125 -0.00562
D28 0.00428 -0.00004 -0.00016 -0.00094 -0.00110 0.00317
D29 3.14125 0.00003 0.00007 0.00054 0.00062 -3.14132
Item Value Threshold Converged?
Maximum Force 0.000071 0.000450 YES
RMS Force 0.000019 0.000300 YES
Maximum Displacement 0.005744 0.001800 NO
RMS Displacement 0.001439 0.001200 NO
Predicted change in Energy=-1.798871D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.248324 -0.382457 0.021380
2 1 0 -0.242102 -0.321148 1.093091
3 1 0 0.418613 -1.101905 -0.417710
4 6 0 -1.028833 0.382662 -0.712183
5 1 0 -1.687283 1.087943 -0.238042
6 6 0 -1.097040 0.340073 -2.218491
7 1 0 -0.403590 -0.403328 -2.595743
8 1 0 -0.799229 1.302707 -2.626615
9 6 0 -2.528877 0.009100 -2.721390
10 1 0 -2.488295 -0.148742 -3.795807
11 1 0 -2.863290 -0.913616 -2.262032
12 6 0 -3.501160 1.124299 -2.423309
13 1 0 -3.282991 2.065085 -2.900595
14 6 0 -4.554302 1.019463 -1.640341
15 1 0 -5.212064 1.848774 -1.461770
16 1 0 -4.803430 0.097849 -1.147352
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073481 0.000000
3 H 1.074807 1.824457 0.000000
4 C 1.316327 2.091245 2.094219 0.000000
5 H 2.073640 2.417851 3.043438 1.075076 0.000000
6 C 2.501878 3.483491 2.760311 1.508453 2.197698
7 H 2.621808 3.693281 2.430608 2.134598 3.070914
8 H 3.186715 4.096768 3.484905 2.136411 2.557352
9 C 3.588458 4.459672 3.902432 2.535074 2.835349
10 H 4.432043 5.382976 4.557431 3.452703 3.850806
11 H 3.512000 4.298662 3.769332 2.729030 3.079897
12 C 4.339096 5.007579 4.933866 3.096834 2.840222
13 H 4.872125 5.557935 5.467762 3.563836 3.254271
14 C 4.823706 5.278632 5.543006 3.700801 3.192323
15 H 5.640641 5.994698 6.442134 4.495641 3.807946
16 H 4.727115 5.099104 5.407543 3.810260 3.393745
6 7 8 9 10
6 C 0.000000
7 H 1.084360 0.000000
8 H 1.087162 1.751582 0.000000
9 C 1.553258 2.168578 2.161963 0.000000
10 H 2.159272 2.418876 2.515285 1.086707 0.000000
11 H 2.166396 2.534143 3.050468 1.083627 1.754457
12 C 2.537076 3.458080 2.715436 1.509256 2.128446
13 H 2.866934 3.804858 2.612538 2.197242 2.516739
14 C 3.570503 4.490605 3.892754 2.508355 3.206107
15 H 4.447721 5.429482 4.596538 3.488629 4.105693
16 H 3.865662 4.659143 4.435485 2.767501 3.526326
11 12 13 14 15
11 H 0.000000
12 C 2.141491 0.000000
13 H 3.075153 1.077255 0.000000
14 C 2.642502 1.316486 2.073113 0.000000
15 H 3.713213 2.092035 2.416264 1.073450 0.000000
16 H 2.455548 2.092265 3.042304 1.074466 1.825261
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.538322 -0.683364 0.181187
2 1 0 -2.955112 -1.671070 0.125645
3 1 0 -3.143603 0.061761 0.664544
4 6 0 -1.352683 -0.402297 -0.316786
5 1 0 -0.772714 -1.174572 -0.789031
6 6 0 -0.702912 0.957949 -0.262382
7 1 0 -1.362658 1.659428 0.236114
8 1 0 -0.536381 1.325647 -1.271831
9 6 0 0.659735 0.916321 0.481978
10 1 0 1.010189 1.936268 0.615475
11 1 0 0.515699 0.482798 1.464607
12 6 0 1.696980 0.135365 -0.287492
13 1 0 1.954817 0.538935 -1.252443
14 6 0 2.276660 -0.969310 0.132986
15 1 0 3.008124 -1.485769 -0.459065
16 1 0 2.044889 -1.401411 1.089044
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0103144 1.9295448 1.6592046
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.6578030210 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661201 A.U. after 8 cycles
Convg = 0.8110D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000026879 0.000006076 -0.000013796
2 1 0.000013111 0.000011343 0.000000191
3 1 -0.000004669 -0.000002721 0.000001553
4 6 0.000001079 -0.000028970 0.000005646
5 1 -0.000002338 -0.000000211 0.000003447
6 6 0.000010893 0.000002429 -0.000004990
7 1 0.000007465 0.000004112 0.000003408
8 1 -0.000001022 0.000004504 -0.000009351
9 6 0.000000785 0.000011114 0.000011131
10 1 0.000005623 -0.000000063 0.000000008
11 1 -0.000003274 -0.000002428 -0.000002517
12 6 -0.000016927 -0.000016339 0.000008812
13 1 -0.000002089 0.000000002 -0.000002401
14 6 0.000031577 0.000017079 0.000012825
15 1 -0.000007393 -0.000003593 -0.000006717
16 1 -0.000005941 -0.000002332 -0.000007251
-------------------------------------------------------------------
Cartesian Forces: Max 0.000031577 RMS 0.000010325
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026192 RMS 0.000006953 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15
Trust test= 6.33D-01 RLast= 7.09D-03 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00158 0.00219 0.00245 0.01536 0.01923
Eigenvalues --- 0.02690 0.03119 0.03888 0.04072 0.04269
Eigenvalues --- 0.04964 0.05223 0.05376 0.08969 0.09804
Eigenvalues --- 0.12651 0.13066 0.14100 0.15491 0.15968
Eigenvalues --- 0.16002 0.16059 0.16125 0.20290 0.21641
Eigenvalues --- 0.21957 0.23482 0.27898 0.29418 0.30888
Eigenvalues --- 0.36295 0.36948 0.37192 0.37214 0.37228
Eigenvalues --- 0.37230 0.37238 0.37248 0.37296 0.37446
Eigenvalues --- 0.54051 0.600271000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.94952834D-08.
Quartic linear search produced a step of -0.26828.
Iteration 1 RMS(Cart)= 0.00089845 RMS(Int)= 0.00000032
Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 0.00000 -0.00001 0.00001 0.00001 2.02859
R2 2.03109 0.00000 0.00000 -0.00001 -0.00001 2.03109
R3 2.48750 -0.00003 -0.00002 -0.00002 -0.00003 2.48746
R4 2.03160 0.00000 0.00001 -0.00002 0.00000 2.03160
R5 2.85056 0.00000 -0.00004 0.00001 -0.00002 2.85054
R6 2.04914 0.00000 0.00002 -0.00002 0.00000 2.04914
R7 2.05444 0.00001 0.00001 0.00000 0.00001 2.05445
R8 2.93523 -0.00001 0.00001 0.00001 0.00002 2.93525
R9 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358
R10 2.04776 0.00000 0.00001 -0.00001 0.00000 2.04776
R11 2.85208 0.00000 0.00001 -0.00006 -0.00004 2.85204
R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572
R13 2.48780 -0.00002 -0.00002 0.00000 -0.00002 2.48778
R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853
R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045
A1 2.02917 0.00000 0.00002 -0.00004 -0.00002 2.02915
A2 2.12539 0.00000 -0.00002 0.00003 0.00001 2.12540
A3 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863
A4 2.09290 0.00000 -0.00002 -0.00001 -0.00003 2.09287
A5 2.17352 0.00000 0.00001 0.00001 0.00002 2.17354
A6 2.01665 0.00000 0.00001 0.00001 0.00002 2.01667
A7 1.91543 0.00000 0.00006 -0.00008 -0.00002 1.91540
A8 1.91504 0.00001 0.00003 0.00003 0.00006 1.91510
A9 1.95089 -0.00003 -0.00009 0.00003 -0.00006 1.95083
A10 1.87680 -0.00001 -0.00001 -0.00001 -0.00002 1.87678
A11 1.90793 0.00001 0.00004 0.00002 0.00006 1.90799
A12 1.89616 0.00000 -0.00003 0.00001 -0.00001 1.89615
A13 1.89297 0.00000 -0.00002 0.00001 -0.00002 1.89296
A14 1.90569 0.00000 0.00001 0.00000 0.00000 1.90570
A15 1.95246 0.00000 -0.00001 -0.00001 -0.00002 1.95244
A16 1.88279 0.00000 0.00000 -0.00001 0.00000 1.88279
A17 1.90356 0.00000 0.00000 0.00004 0.00004 1.90359
A18 1.92480 0.00000 0.00002 -0.00002 0.00000 1.92480
A19 2.01233 0.00000 0.00002 -0.00005 -0.00003 2.01230
A20 2.18214 0.00001 0.00000 0.00005 0.00005 2.18219
A21 2.08870 -0.00001 -0.00002 0.00000 -0.00002 2.08868
A22 2.12657 0.00000 -0.00001 0.00003 0.00002 2.12658
A23 2.12547 0.00000 -0.00001 0.00001 0.00000 2.12547
A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03113
D1 -0.00692 -0.00001 -0.00028 0.00011 -0.00017 -0.00709
D2 -3.13143 -0.00002 -0.00033 -0.00010 -0.00043 -3.13186
D3 3.13600 0.00000 0.00001 0.00001 0.00002 3.13603
D4 0.01150 -0.00001 -0.00004 -0.00020 -0.00023 0.01126
D5 -0.00976 0.00000 -0.00063 -0.00035 -0.00097 -0.01073
D6 -2.06839 0.00000 -0.00067 -0.00030 -0.00097 -2.06936
D7 2.11009 0.00000 -0.00060 -0.00036 -0.00096 2.10913
D8 -3.13493 0.00000 -0.00067 -0.00055 -0.00122 -3.13616
D9 1.08962 -0.00001 -0.00071 -0.00051 -0.00122 1.08840
D10 -1.01509 0.00000 -0.00065 -0.00056 -0.00121 -1.01630
D11 -3.00152 0.00000 -0.00007 0.00003 -0.00004 -3.00156
D12 -0.95407 0.00000 -0.00007 0.00002 -0.00005 -0.95412
D13 1.18144 0.00000 -0.00004 -0.00002 -0.00006 1.18137
D14 -0.87736 0.00000 -0.00003 -0.00004 -0.00007 -0.87743
D15 1.17010 0.00000 -0.00003 -0.00005 -0.00008 1.17001
D16 -2.97758 0.00000 0.00000 -0.00009 -0.00009 -2.97768
D17 1.16598 0.00000 -0.00004 -0.00004 -0.00007 1.16590
D18 -3.06975 0.00000 -0.00004 -0.00004 -0.00008 -3.06984
D19 -0.93425 0.00000 -0.00001 -0.00008 -0.00009 -0.93434
D20 1.08940 0.00000 0.00020 0.00111 0.00130 1.09070
D21 -2.04654 0.00000 0.00036 0.00091 0.00127 -2.04526
D22 -1.00464 0.00000 0.00023 0.00108 0.00131 -1.00333
D23 2.14261 0.00000 0.00040 0.00089 0.00128 2.14389
D24 -3.06923 0.00000 0.00021 0.00108 0.00129 -3.06794
D25 0.07802 0.00000 0.00038 0.00089 0.00126 0.07928
D26 3.13888 0.00001 0.00013 -0.00006 0.00007 3.13895
D27 -0.00562 -0.00001 -0.00033 0.00019 -0.00014 -0.00576
D28 0.00317 0.00001 0.00030 -0.00026 0.00004 0.00321
D29 -3.14132 -0.00001 -0.00017 -0.00001 -0.00017 -3.14150
Item Value Threshold Converged?
Maximum Force 0.000026 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002790 0.001800 NO
RMS Displacement 0.000898 0.001200 YES
Predicted change in Energy=-2.742773D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.249222 -0.382769 0.021423
2 1 0 -0.242895 -0.321212 1.093122
3 1 0 0.417137 -1.102843 -0.417513
4 6 0 -1.029008 0.382913 -0.712289
5 1 0 -1.686866 1.088821 -0.238262
6 6 0 -1.096938 0.340411 -2.218599
7 1 0 -0.403231 -0.402797 -2.595756
8 1 0 -0.799301 1.303129 -2.626669
9 6 0 -2.528649 0.009131 -2.721690
10 1 0 -2.487889 -0.148599 -3.796117
11 1 0 -2.862885 -0.913715 -2.262465
12 6 0 -3.501210 1.124048 -2.423578
13 1 0 -3.283893 2.064584 -2.901746
14 6 0 -4.553646 1.019313 -1.639668
15 1 0 -5.211679 1.848431 -1.461197
16 1 0 -4.802022 0.097911 -1.145903
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073484 0.000000
3 H 1.074805 1.824447 0.000000
4 C 1.316308 2.091237 2.094206 0.000000
5 H 2.073604 2.417814 3.043411 1.075075 0.000000
6 C 2.501861 3.483480 2.760311 1.508440 2.197696
7 H 2.621782 3.693261 2.430599 2.134569 3.070899
8 H 3.187041 4.096940 3.485512 2.136449 2.556988
9 C 3.588041 4.459438 3.901714 2.535021 2.835797
10 H 4.431713 5.382792 4.556833 3.452656 3.851127
11 H 3.511307 4.298298 3.768044 2.728991 3.080677
12 C 4.338657 5.007251 4.933232 3.096703 2.840544
13 H 4.872749 5.558657 5.468239 3.564583 3.255266
14 C 4.822149 5.277094 5.541290 3.699744 3.191739
15 H 5.639361 5.993389 6.440719 4.494813 3.807477
16 H 4.724583 5.096521 5.404811 3.808527 3.392625
6 7 8 9 10
6 C 0.000000
7 H 1.084359 0.000000
8 H 1.087168 1.751574 0.000000
9 C 1.553268 2.168628 2.161968 0.000000
10 H 2.159268 2.418943 2.515244 1.086708 0.000000
11 H 2.166408 2.534170 3.050479 1.083626 1.754456
12 C 2.537050 3.458088 2.715442 1.509233 2.128453
13 H 2.867444 3.805235 2.613174 2.197204 2.516288
14 C 3.569999 4.490261 3.892278 2.508357 3.206500
15 H 4.447344 5.429219 4.596167 3.488627 4.105973
16 H 3.864858 4.658556 4.434748 2.767528 3.526984
11 12 13 14 15
11 H 0.000000
12 C 2.141470 0.000000
13 H 3.075093 1.077256 0.000000
14 C 2.642565 1.316475 2.073090 0.000000
15 H 3.713263 2.092036 2.416249 1.073451 0.000000
16 H 2.455678 2.092253 3.042286 1.074466 1.825253
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.537735 -0.683497 0.181380
2 1 0 -2.954637 -1.671128 0.125309
3 1 0 -3.142708 0.061293 0.665632
4 6 0 -1.352446 -0.402092 -0.317187
5 1 0 -0.772817 -1.174064 -0.790341
6 6 0 -0.702761 0.958173 -0.262585
7 1 0 -1.362688 1.659589 0.235758
8 1 0 -0.535960 1.325961 -1.271963
9 6 0 0.659702 0.916499 0.482129
10 1 0 1.010128 1.936444 0.615727
11 1 0 0.515408 0.482970 1.464716
12 6 0 1.697085 0.135519 -0.287086
13 1 0 1.956069 0.539801 -1.251433
14 6 0 2.275656 -0.969918 0.132878
15 1 0 3.007340 -1.486302 -0.458969
16 1 0 2.042855 -1.402669 1.088392
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0068966 1.9303589 1.6596576
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 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 217.6650904729 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661221 A.U. after 7 cycles
Convg = 0.8300D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002176 -0.000002013 -0.000000698
2 1 -0.000001180 -0.000000735 -0.000000933
3 1 0.000000371 -0.000001246 -0.000000740
4 6 0.000009845 0.000015441 0.000001892
5 1 -0.000006134 -0.000003703 0.000001266
6 6 -0.000001134 -0.000007021 -0.000005030
7 1 0.000000326 -0.000002241 -0.000001700
8 1 -0.000000668 0.000000530 0.000002672
9 6 0.000005396 -0.000004882 0.000004538
10 1 -0.000000771 0.000000498 0.000001740
11 1 0.000002086 -0.000002178 0.000000983
12 6 -0.000012498 0.000003671 -0.000012733
13 1 0.000001914 0.000003147 0.000005529
14 6 0.000008605 0.000003467 0.000008377
15 1 -0.000001436 -0.000000934 -0.000002534
16 1 -0.000002545 -0.000001800 -0.000002629
-------------------------------------------------------------------
Cartesian Forces: Max 0.000015441 RMS 0.000004881
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000008636 RMS 0.000002183
Search for a local minimum.
Step number 16 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13 14 15
16
Trust test= 7.10D-01 RLast= 4.20D-03 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00192 0.00233 0.00267 0.01673 0.02048
Eigenvalues --- 0.02690 0.03099 0.03908 0.04102 0.04289
Eigenvalues --- 0.04897 0.05229 0.05368 0.08957 0.09798
Eigenvalues --- 0.12662 0.13111 0.14127 0.15451 0.15959
Eigenvalues --- 0.16007 0.16045 0.16129 0.20441 0.21539
Eigenvalues --- 0.21859 0.23422 0.27867 0.29553 0.30801
Eigenvalues --- 0.36202 0.36938 0.37213 0.37219 0.37227
Eigenvalues --- 0.37230 0.37246 0.37292 0.37295 0.37464
Eigenvalues --- 0.54044 0.596521000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.22505.
Iteration 1 RMS(Cart)= 0.00024342 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859
R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109
R3 2.48746 0.00000 0.00001 -0.00001 -0.00001 2.48746
R4 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160
R5 2.85054 0.00000 0.00001 0.00000 0.00001 2.85055
R6 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915
R7 2.05445 0.00000 0.00000 0.00001 0.00000 2.05445
R8 2.93525 0.00000 0.00000 -0.00001 -0.00001 2.93524
R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358
R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776
R11 2.85204 0.00001 0.00001 0.00002 0.00003 2.85207
R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572
R13 2.48778 0.00000 0.00000 -0.00001 0.00000 2.48777
R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853
R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045
A1 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915
A2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540
A3 2.12863 0.00000 0.00000 0.00000 -0.00001 2.12863
A4 2.09287 0.00000 0.00001 0.00000 0.00001 2.09287
A5 2.17354 0.00000 0.00000 -0.00001 -0.00001 2.17352
A6 2.01667 0.00000 0.00000 0.00001 0.00000 2.01667
A7 1.91540 0.00000 0.00001 0.00001 0.00001 1.91541
A8 1.91510 0.00000 -0.00001 0.00001 0.00000 1.91510
A9 1.95083 0.00000 0.00001 -0.00005 -0.00003 1.95080
A10 1.87678 0.00000 0.00000 0.00001 0.00001 1.87680
A11 1.90799 0.00000 -0.00001 0.00002 0.00001 1.90800
A12 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615
A13 1.89296 0.00000 0.00000 -0.00001 0.00000 1.89295
A14 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570
A15 1.95244 0.00000 0.00000 0.00000 0.00001 1.95245
A16 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279
A17 1.90359 0.00000 -0.00001 0.00000 -0.00001 1.90359
A18 1.92480 0.00000 0.00000 0.00001 0.00001 1.92480
A19 2.01230 0.00000 0.00001 0.00000 0.00001 2.01231
A20 2.18219 0.00000 -0.00001 0.00000 -0.00001 2.18218
A21 2.08868 0.00000 0.00000 -0.00001 0.00000 2.08867
A22 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658
A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547
A24 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113
D1 -0.00709 0.00000 0.00004 -0.00017 -0.00013 -0.00722
D2 -3.13186 0.00000 0.00010 0.00002 0.00012 -3.13174
D3 3.13603 0.00000 -0.00001 -0.00013 -0.00014 3.13589
D4 0.01126 0.00000 0.00005 0.00006 0.00011 0.01137
D5 -0.01073 0.00000 0.00022 -0.00020 0.00002 -0.01071
D6 -2.06936 0.00000 0.00022 -0.00022 0.00000 -2.06936
D7 2.10913 0.00000 0.00022 -0.00019 0.00002 2.10915
D8 -3.13616 0.00000 0.00027 -0.00002 0.00026 -3.13590
D9 1.08840 0.00000 0.00027 -0.00004 0.00024 1.08864
D10 -1.01630 0.00000 0.00027 -0.00001 0.00026 -1.01604
D11 -3.00156 0.00000 0.00001 -0.00010 -0.00009 -3.00165
D12 -0.95412 0.00000 0.00001 -0.00011 -0.00009 -0.95422
D13 1.18137 0.00000 0.00001 -0.00010 -0.00008 1.18129
D14 -0.87743 0.00000 0.00002 -0.00010 -0.00009 -0.87752
D15 1.17001 0.00000 0.00002 -0.00011 -0.00009 1.16992
D16 -2.97768 0.00000 0.00002 -0.00010 -0.00008 -2.97776
D17 1.16590 0.00000 0.00002 -0.00008 -0.00006 1.16584
D18 -3.06984 0.00000 0.00002 -0.00009 -0.00007 -3.06991
D19 -0.93434 0.00000 0.00002 -0.00008 -0.00006 -0.93440
D20 1.09070 0.00000 -0.00029 -0.00027 -0.00056 1.09014
D21 -2.04526 0.00000 -0.00029 -0.00012 -0.00040 -2.04567
D22 -1.00333 0.00000 -0.00030 -0.00026 -0.00056 -1.00388
D23 2.14389 0.00000 -0.00029 -0.00011 -0.00040 2.14349
D24 -3.06794 0.00000 -0.00029 -0.00026 -0.00055 -3.06849
D25 0.07928 0.00000 -0.00028 -0.00011 -0.00040 0.07888
D26 3.13895 0.00000 -0.00002 0.00004 0.00002 3.13897
D27 -0.00576 -0.00001 0.00003 -0.00018 -0.00015 -0.00591
D28 0.00321 0.00000 -0.00001 0.00019 0.00018 0.00340
D29 -3.14150 0.00000 0.00004 -0.00003 0.00001 -3.14148
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.001026 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
Predicted change in Energy=-5.067417D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0735 -DE/DX = 0.0 !
! R2 R(1,3) 1.0748 -DE/DX = 0.0 !
! R3 R(1,4) 1.3163 -DE/DX = 0.0 !
! R4 R(4,5) 1.0751 -DE/DX = 0.0 !
! R5 R(4,6) 1.5084 -DE/DX = 0.0 !
! R6 R(6,7) 1.0844 -DE/DX = 0.0 !
! R7 R(6,8) 1.0872 -DE/DX = 0.0 !
! R8 R(6,9) 1.5533 -DE/DX = 0.0 !
! R9 R(9,10) 1.0867 -DE/DX = 0.0 !
! R10 R(9,11) 1.0836 -DE/DX = 0.0 !
! R11 R(9,12) 1.5092 -DE/DX = 0.0 !
! R12 R(12,13) 1.0773 -DE/DX = 0.0 !
! R13 R(12,14) 1.3165 -DE/DX = 0.0 !
! R14 R(14,15) 1.0735 -DE/DX = 0.0 !
! R15 R(14,16) 1.0745 -DE/DX = 0.0 !
! A1 A(2,1,3) 116.2616 -DE/DX = 0.0 !
! A2 A(2,1,4) 121.7767 -DE/DX = 0.0 !
! A3 A(3,1,4) 121.9616 -DE/DX = 0.0 !
! A4 A(1,4,5) 119.9124 -DE/DX = 0.0 !
! A5 A(1,4,6) 124.5345 -DE/DX = 0.0 !
! A6 A(5,4,6) 115.5467 -DE/DX = 0.0 !
! A7 A(4,6,7) 109.7445 -DE/DX = 0.0 !
! A8 A(4,6,8) 109.7272 -DE/DX = 0.0 !
! A9 A(4,6,9) 111.7744 -DE/DX = 0.0 !
! A10 A(7,6,8) 107.5318 -DE/DX = 0.0 !
! A11 A(7,6,9) 109.3198 -DE/DX = 0.0 !
! A12 A(8,6,9) 108.6411 -DE/DX = 0.0 !
! A13 A(6,9,10) 108.4584 -DE/DX = 0.0 !
! A14 A(6,9,11) 109.1885 -DE/DX = 0.0 !
! A15 A(6,9,12) 111.8664 -DE/DX = 0.0 !
! A16 A(10,9,11) 107.8759 -DE/DX = 0.0 !
! A17 A(10,9,12) 109.0678 -DE/DX = 0.0 !
! A18 A(11,9,12) 110.2827 -DE/DX = 0.0 !
! A19 A(9,12,13) 115.2964 -DE/DX = 0.0 !
! A20 A(9,12,14) 125.0303 -DE/DX = 0.0 !
! A21 A(13,12,14) 119.6725 -DE/DX = 0.0 !
! A22 A(12,14,15) 121.8443 -DE/DX = 0.0 !
! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 !
! A24 A(15,14,16) 116.3752 -DE/DX = 0.0 !
! D1 D(2,1,4,5) -0.4065 -DE/DX = 0.0 !
! D2 D(2,1,4,6) -179.4423 -DE/DX = 0.0 !
! D3 D(3,1,4,5) 179.6811 -DE/DX = 0.0 !
! D4 D(3,1,4,6) 0.6453 -DE/DX = 0.0 !
! D5 D(1,4,6,7) -0.6147 -DE/DX = 0.0 !
! D6 D(1,4,6,8) -118.5655 -DE/DX = 0.0 !
! D7 D(1,4,6,9) 120.8441 -DE/DX = 0.0 !
! D8 D(5,4,6,7) -179.6884 -DE/DX = 0.0 !
! D9 D(5,4,6,8) 62.3608 -DE/DX = 0.0 !
! D10 D(5,4,6,9) -58.2296 -DE/DX = 0.0 !
! D11 D(4,6,9,10) -171.977 -DE/DX = 0.0 !
! D12 D(4,6,9,11) -54.6671 -DE/DX = 0.0 !
! D13 D(4,6,9,12) 67.6878 -DE/DX = 0.0 !
! D14 D(7,6,9,10) -50.273 -DE/DX = 0.0 !
! D15 D(7,6,9,11) 67.0369 -DE/DX = 0.0 !
! D16 D(7,6,9,12) -170.6083 -DE/DX = 0.0 !
! D17 D(8,6,9,10) 66.8014 -DE/DX = 0.0 !
! D18 D(8,6,9,11) -175.8887 -DE/DX = 0.0 !
! D19 D(8,6,9,12) -53.5338 -DE/DX = 0.0 !
! D20 D(6,9,12,13) 62.4926 -DE/DX = 0.0 !
! D21 D(6,9,12,14) -117.185 -DE/DX = 0.0 !
! D22 D(10,9,12,13) -57.4863 -DE/DX = 0.0 !
! D23 D(10,9,12,14) 122.8361 -DE/DX = 0.0 !
! D24 D(11,9,12,13) -175.7798 -DE/DX = 0.0 !
! D25 D(11,9,12,14) 4.5426 -DE/DX = 0.0 !
! D26 D(9,12,14,15) 179.8486 -DE/DX = 0.0 !
! D27 D(9,12,14,16) -0.3299 -DE/DX = 0.0 !
! D28 D(13,12,14,15) 0.1841 -DE/DX = 0.0 !
! D29 D(13,12,14,16) -179.9945 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.249222 -0.382769 0.021423
2 1 0 -0.242895 -0.321212 1.093122
3 1 0 0.417137 -1.102843 -0.417513
4 6 0 -1.029008 0.382913 -0.712289
5 1 0 -1.686866 1.088821 -0.238262
6 6 0 -1.096938 0.340411 -2.218599
7 1 0 -0.403231 -0.402797 -2.595756
8 1 0 -0.799301 1.303129 -2.626669
9 6 0 -2.528649 0.009131 -2.721690
10 1 0 -2.487889 -0.148599 -3.796117
11 1 0 -2.862885 -0.913715 -2.262465
12 6 0 -3.501210 1.124048 -2.423578
13 1 0 -3.283893 2.064584 -2.901746
14 6 0 -4.553646 1.019313 -1.639668
15 1 0 -5.211679 1.848431 -1.461197
16 1 0 -4.802022 0.097911 -1.145903
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073484 0.000000
3 H 1.074805 1.824447 0.000000
4 C 1.316308 2.091237 2.094206 0.000000
5 H 2.073604 2.417814 3.043411 1.075075 0.000000
6 C 2.501861 3.483480 2.760311 1.508440 2.197696
7 H 2.621782 3.693261 2.430599 2.134569 3.070899
8 H 3.187041 4.096940 3.485512 2.136449 2.556988
9 C 3.588041 4.459438 3.901714 2.535021 2.835797
10 H 4.431713 5.382792 4.556833 3.452656 3.851127
11 H 3.511307 4.298298 3.768044 2.728991 3.080677
12 C 4.338657 5.007251 4.933232 3.096703 2.840544
13 H 4.872749 5.558657 5.468239 3.564583 3.255266
14 C 4.822149 5.277094 5.541290 3.699744 3.191739
15 H 5.639361 5.993389 6.440719 4.494813 3.807477
16 H 4.724583 5.096521 5.404811 3.808527 3.392625
6 7 8 9 10
6 C 0.000000
7 H 1.084359 0.000000
8 H 1.087168 1.751574 0.000000
9 C 1.553268 2.168628 2.161968 0.000000
10 H 2.159268 2.418943 2.515244 1.086708 0.000000
11 H 2.166408 2.534170 3.050479 1.083626 1.754456
12 C 2.537050 3.458088 2.715442 1.509233 2.128453
13 H 2.867444 3.805235 2.613174 2.197204 2.516288
14 C 3.569999 4.490261 3.892278 2.508357 3.206500
15 H 4.447344 5.429219 4.596167 3.488627 4.105973
16 H 3.864858 4.658556 4.434748 2.767528 3.526984
11 12 13 14 15
11 H 0.000000
12 C 2.141470 0.000000
13 H 3.075093 1.077256 0.000000
14 C 2.642565 1.316475 2.073090 0.000000
15 H 3.713263 2.092036 2.416249 1.073451 0.000000
16 H 2.455678 2.092253 3.042286 1.074466 1.825253
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.537735 -0.683497 0.181380
2 1 0 -2.954637 -1.671128 0.125309
3 1 0 -3.142708 0.061293 0.665632
4 6 0 -1.352446 -0.402092 -0.317187
5 1 0 -0.772817 -1.174064 -0.790341
6 6 0 -0.702761 0.958173 -0.262585
7 1 0 -1.362688 1.659589 0.235758
8 1 0 -0.535960 1.325961 -1.271963
9 6 0 0.659702 0.916499 0.482129
10 1 0 1.010128 1.936444 0.615727
11 1 0 0.515408 0.482970 1.464716
12 6 0 1.697085 0.135519 -0.287086
13 1 0 1.956069 0.539801 -1.251433
14 6 0 2.275656 -0.969918 0.132878
15 1 0 3.007340 -1.486302 -0.458969
16 1 0 2.042855 -1.402669 1.088392
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0068966 1.9303589 1.6596576
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15878
Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554
Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048
Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47398
Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245
Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627
Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37591
Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540
Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94276
Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04080
Alpha virt. eigenvalues -- 1.08679 1.10365 1.11573 1.11996 1.14073
Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31551 1.34792
Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620
Alpha virt. eigenvalues -- 1.44692 1.53734 1.59663 1.63879 1.66023
Alpha virt. eigenvalues -- 1.73924 1.77062 2.01319 2.08158 2.33007
Alpha virt. eigenvalues -- 2.48421
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.195734 0.396779 0.399796 0.544568 -0.038971 -0.080358
2 H 0.396779 0.467844 -0.021972 -0.051774 -0.001941 0.002671
3 H 0.399796 -0.021972 0.472546 -0.054819 0.002189 -0.001840
4 C 0.544568 -0.051774 -0.054819 5.290705 0.394986 0.265658
5 H -0.038971 -0.001941 0.002189 0.394986 0.441879 -0.039532
6 C -0.080358 0.002671 -0.001840 0.265658 -0.039532 5.462617
7 H 0.001973 0.000058 0.002396 -0.050611 0.002173 0.393963
8 H 0.000664 -0.000066 0.000083 -0.048368 -0.000048 0.383746
9 C 0.000540 -0.000070 0.000012 -0.090462 -0.001726 0.248858
10 H -0.000026 0.000001 -0.000001 0.004085 0.000020 -0.044835
11 H 0.000863 -0.000011 0.000046 -0.000314 0.000339 -0.041343
12 C 0.000198 0.000001 -0.000001 -0.000169 0.004259 -0.091482
13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039
14 C 0.000054 0.000000 0.000000 0.000110 0.001674 0.000614
15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071
16 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001
7 8 9 10 11 12
1 C 0.001973 0.000664 0.000540 -0.000026 0.000863 0.000198
2 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001
3 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001
4 C -0.050611 -0.048368 -0.090462 0.004085 -0.000314 -0.000169
5 H 0.002173 -0.000048 -0.001726 0.000020 0.000339 0.004259
6 C 0.393963 0.383746 0.248858 -0.044835 -0.041343 -0.091482
7 H 0.491677 -0.023285 -0.037509 -0.002192 -0.000745 0.003525
8 H -0.023285 0.514255 -0.048716 -0.000457 0.003157 -0.001454
9 C -0.037509 -0.048716 5.455947 0.386854 0.388732 0.270158
10 H -0.002192 -0.000457 0.386854 0.503825 -0.021920 -0.048690
11 H -0.000745 0.003157 0.388732 -0.021920 0.489417 -0.048856
12 C 0.003525 -0.001454 0.270158 -0.048690 -0.048856 5.288902
13 H -0.000037 0.001977 -0.040632 -0.000656 0.002209 0.397757
14 C -0.000048 0.000181 -0.078903 0.001061 0.001849 0.541976
15 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051577
16 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054379
13 14 15 16
1 C 0.000000 0.000054 0.000000 0.000004
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 C 0.000154 0.000110 0.000002 0.000067
5 H 0.000078 0.001674 0.000035 0.000050
6 C 0.000039 0.000614 -0.000071 0.000001
7 H -0.000037 -0.000048 0.000001 0.000000
8 H 0.001977 0.000181 0.000000 0.000006
9 C -0.040632 -0.078903 0.002579 -0.001786
10 H -0.000656 0.001061 -0.000063 0.000055
11 H 0.002209 0.001849 0.000054 0.002247
12 C 0.397757 0.541976 -0.051577 -0.054379
13 H 0.460405 -0.041057 -0.002096 0.002299
14 C -0.041057 5.195652 0.395994 0.399408
15 H -0.002096 0.395994 0.466343 -0.021369
16 H 0.002299 0.399408 -0.021369 0.464952
Mulliken atomic charges:
1
1 C -0.421819
2 H 0.208480
3 H 0.201565
4 C -0.203818
5 H 0.234535
6 C -0.458706
7 H 0.218662
8 H 0.218324
9 C -0.453879
10 H 0.222939
11 H 0.224276
12 C -0.210170
13 H 0.219560
14 C -0.418564
15 H 0.210168
16 H 0.208447
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.011773
2 H 0.000000
3 H 0.000000
4 C 0.030717
5 H 0.000000
6 C -0.021720
7 H 0.000000
8 H 0.000000
9 C -0.006664
10 H 0.000000
11 H 0.000000
12 C 0.009390
13 H 0.000000
14 C 0.000050
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 772.0068
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1587 Y= 0.2969 Z= -0.0518 Tot= 0.3406
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -40.0494 YY= -37.4369 ZZ= -39.2194
XY= -0.8892 XZ= -2.1018 YZ= -0.1634
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1475 YY= 1.4650 ZZ= -0.3175
XY= -0.8892 XZ= -2.1018 YZ= -0.1634
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -5.7510 YYY= -0.4743 ZZZ= -0.0853 XYY= -0.1287
XXY= -4.9237 XXZ= 1.0494 XZZ= 4.0038 YZZ= 0.8153
YYZ= 0.1324 XYZ= -1.8099
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -768.7747 YYYY= -212.9181 ZZZZ= -90.0040 XXXY= -11.2089
XXXZ= -30.2966 YYYX= 2.8038 YYYZ= 1.4216 ZZZX= -2.5801
ZZZY= -2.9694 XXYY= -148.5206 XXZZ= -145.8650 YYZZ= -50.9630
XXYZ= 1.3014 YYXZ= 0.0214 ZZXY= -3.3511
N-N= 2.176650904729D+02 E-N=-9.735469862427D+02 KE= 2.312810488118D+02
Final structure in terms of initial Z-matrix:
C
H,1,B1
H,1,B2,2,A1
C,1,B3,3,A2,2,D1,0
H,4,B4,1,A3,3,D2,0
C,4,B5,1,A4,3,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
C,6,B8,4,A7,1,D6,0
H,9,B9,6,A8,4,D7,0
H,9,B10,6,A9,4,D8,0
C,9,B11,6,A10,4,D9,0
H,12,B12,9,A11,6,D10,0
C,12,B13,9,A12,6,D11,0
H,14,B14,12,A13,9,D12,0
H,14,B15,12,A14,9,D13,0
Variables:
B1=1.07348401
B2=1.07480462
B3=1.31630829
B4=1.07507455
B5=1.50844011
B6=1.08435915
B7=1.08716847
B8=1.55326839
B9=1.0867077
B10=1.08362648
B11=1.50923346
B12=1.07725601
B13=1.31647467
B14=1.07345064
B15=1.07446565
A1=116.26163031
A2=121.96163785
A3=119.91240304
A4=124.53450618
A5=109.74445939
A6=109.72717519
A7=111.7744105
A8=108.45836554
A9=109.18851494
A10=111.8663534
A11=115.29640223
A12=125.0303029
A13=121.8442524
A14=121.78032536
D1=179.91700025
D2=179.68108266
D3=0.64525322
D4=-0.61473665
D5=-118.56552447
D6=120.84413779
D7=-171.97699545
D8=-54.66707678
D9=67.68779979
D10=62.49258217
D11=-117.18503702
D12=179.84864817
D13=-0.32991323
1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||# opt hf/3-21g
geom=connectivity||Title Card Required||0,1|C,-0.2492221893,-0.382769
1403,0.0214226706|H,-0.2428951003,-0.3212119877,1.0931216023|H,0.41713
69815,-1.1028427415,-0.4175129006|C,-1.0290080576,0.382912743,-0.71228
89748|H,-1.6868663694,1.0888206653,-0.2382618209|C,-1.0969383364,0.340
4111729,-2.2185992584|H,-0.4032308912,-0.4027965681,-2.5957557158|H,-0
.7993014247,1.3031294461,-2.6266692032|C,-2.5286489224,0.0091305693,-2
.7216903522|H,-2.4878887387,-0.1485989941,-3.79611746|H,-2.8628845678,
-0.9137154818,-2.2624648629|C,-3.5012095648,1.1240477595,-2.4235777948
|H,-3.2838932972,2.0645844309,-2.901746085|C,-4.5536457907,1.019313285
1,-1.6396682089|H,-5.2116788382,1.8484313833,-1.4611970418|H,-4.802021
6472,0.0979112902,-1.1459028394||Version=IA32W-G03RevE.01|State=1-A|HF
=-231.6926612|RMSD=8.300e-009|RMSF=4.881e-006|Thermal=0.|Dipole=-0.004
1089,0.0220789,-0.1321104|PG=C01 [X(C6H10)]||@
IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 12:32:46 2010.