Entering Gaussian System, Link 0=g09
Input=ETOH-DON-H22.com
Output=ETOH-DON-H22.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107760/Gau-12055.inp -scrdir=/scratch/cmayne2/107760/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12064.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: AM64L-G09RevA.01 8-May-2009
31-Aug-2015
******************************************
%chk=ETOH-DON-H22.chk
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1GB
--------------------------------------------------------------
# HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient
--------------------------------------------------------------
1/6=100,10=7,18=40,38=1/1,3;
2/9=2000,12=2,17=6,18=5,29=3,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/29=1/1,2,3,16;
1/6=100,10=7,18=40/3(2);
2/9=2000,29=3/2;
99//99;
2/9=2000,29=3/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/6=100,18=40/3(-5);
2/9=2000,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------------------------------------------
simtype="Geometry optimization" ETOH-DON-H22
---------------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C1 -0.029 0.004 -0.005
H2 -0.497 0.933 0.338
H3 -0.347 -0.799 0.666
H4 -0.392 -0.212 -1.012
C5 1.485 0.138 -0.017
H6 1.862 0.344 0.995
H7 1.949 -0.791 -0.356
O8 1.933 1.133 -0.94
H9 1.574 1.984 -0.636
x H7 1. C5 90. O8 dih 0
Ow H7 rAH x 90. C5 180. 0
H1w Ow 0.9572 H7 127.74 x 0. 0
H2w Ow 0.9572 H7 127.74 x 180. 0
Variables:
rAH 2.
dih 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.0 estimate D2E/DX2 !
! dih 0.0 estimate D2E/DX2 !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 0.000( 30) 0
11 10 O 7 2.000000( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.387157 -0.297900 -1.107579
11 8 0 2.798534 -2.491899 -0.976673
12 1 0 3.379060 -2.616910 -1.727401
13 1 0 2.715735 -3.363415 -0.589585
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.672945 3.452995 3.297317 2.782126 1.480965
11 O 3.894690 4.931414 3.931751 3.921568 3.092363
12 H 4.631491 5.647264 4.787138 4.529491 3.755325
13 H 4.383468 5.444378 4.187250 4.446107 3.755325
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.260235 1.000000 1.510568 2.467930 0.000000
11 O 3.578675 2.000000 3.726981 4.652872 2.236068
12 H 4.298829 2.694394 4.095475 5.061400 2.597279
13 H 4.121249 2.694394 4.577468 5.468140 3.126286
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.262528 1.167869 -0.179723
2 1 0 2.344553 1.136224 -0.012582
3 1 0 0.880651 2.088344 0.270908
4 1 0 1.082090 1.199801 -1.256244
5 6 0 0.590088 -0.054821 0.422897
6 1 0 0.755868 -0.090076 1.509167
7 1 0 -0.489125 -0.018717 0.257809
8 8 0 1.018348 -1.269008 -0.197587
9 1 0 1.971612 -1.354370 -0.025834
10 8 0 -2.465048 0.047384 -0.044449
11 1 0 -3.009201 -0.592250 -0.503793
12 1 0 -3.078553 0.725746 0.237808
---------------------------------------------------------------------
Rotational constants (GHZ): 8.5073989 2.8784122 2.2977525
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 128.3486320733 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.081893464 A.U. after 12 cycles
Convg = 0.8476D-08 -V/T = 2.0021
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.56998 -20.53790 -11.24326 -11.20247 -1.35248
Alpha occ. eigenvalues -- -1.32714 -0.99033 -0.82233 -0.71660 -0.66042
Alpha occ. eigenvalues -- -0.61238 -0.58545 -0.57147 -0.52399 -0.50844
Alpha occ. eigenvalues -- -0.50152 -0.44851 -0.41840
Alpha virt. eigenvalues -- 0.20276 0.23676 0.29057 0.29881 0.32317
Alpha virt. eigenvalues -- 0.32592 0.34060 0.41533 0.42739 0.46473
Alpha virt. eigenvalues -- 0.74727 0.76987 0.80453 0.83006 0.91114
Alpha virt. eigenvalues -- 0.93856 1.02624 1.09737 1.14358 1.15441
Alpha virt. eigenvalues -- 1.16518 1.17998 1.19127 1.19707 1.22879
Alpha virt. eigenvalues -- 1.26083 1.29507 1.32273 1.37650 1.40841
Alpha virt. eigenvalues -- 1.43127 1.60723 1.63565 1.74656 1.81307
Alpha virt. eigenvalues -- 1.87387 2.02311 2.04745 2.06898 2.12845
Alpha virt. eigenvalues -- 2.19958 2.26270 2.29839 2.44007 2.49311
Alpha virt. eigenvalues -- 2.55999 2.61440 2.64698 2.72770 2.76711
Alpha virt. eigenvalues -- 2.87051 2.93873 3.01139 3.20995 4.08895
Alpha virt. eigenvalues -- 4.16135 4.64923 4.89603
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.162976 0.383550 0.373690 0.387155 0.336301 -0.057059
2 H 0.383550 0.572206 -0.027803 -0.030489 -0.037148 -0.004619
3 H 0.373690 -0.027803 0.556038 -0.023748 -0.031643 0.001165
4 H 0.387155 -0.030489 -0.023748 0.529097 -0.035293 0.004902
5 C 0.336301 -0.037148 -0.031643 -0.035293 4.838916 0.393478
6 H -0.057059 -0.004619 0.001165 0.004902 0.393478 0.615952
7 H -0.039423 0.003846 -0.001074 -0.004146 0.406959 -0.033912
8 O -0.050294 -0.000757 0.003150 0.001937 0.208015 -0.037167
9 H -0.004117 0.003983 -0.000058 -0.000491 -0.028132 -0.005157
10 O 0.000565 -0.000006 0.000033 0.000112 -0.013361 0.000409
11 H -0.000025 0.000000 -0.000001 -0.000004 0.000656 -0.000017
12 H -0.000041 0.000001 0.000001 -0.000006 0.000691 -0.000030
7 8 9 10 11 12
1 C -0.039423 -0.050294 -0.004117 0.000565 -0.000025 -0.000041
2 H 0.003846 -0.000757 0.003983 -0.000006 0.000000 0.000001
3 H -0.001074 0.003150 -0.000058 0.000033 -0.000001 0.000001
4 H -0.004146 0.001937 -0.000491 0.000112 -0.000004 -0.000006
5 C 0.406959 0.208015 -0.028132 -0.013361 0.000656 0.000691
6 H -0.033912 -0.037167 -0.005157 0.000409 -0.000017 -0.000030
7 H 0.434626 -0.032076 0.005308 -0.001504 0.000596 0.000603
8 O -0.032076 8.396618 0.254474 0.000244 -0.000024 -0.000007
9 H 0.005308 0.254474 0.352678 -0.000018 0.000002 0.000001
10 O -0.001504 0.000244 -0.000018 8.352385 0.264016 0.262473
11 H 0.000596 -0.000024 0.000002 0.264016 0.309052 -0.017146
12 H 0.000603 -0.000007 0.000001 0.262473 -0.017146 0.316418
Mulliken atomic charges:
1
1 C -0.493279
2 H 0.137235
3 H 0.150251
4 H 0.170974
5 C -0.039439
6 H 0.122057
7 H 0.260199
8 O -0.744113
9 H 0.421527
10 O -0.865350
11 H 0.442895
12 H 0.437043
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.034819
5 C 0.342817
8 O -0.322585
10 O 0.014588
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 533.8948
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.8040 Y= 1.3353 Z= 0.5167 Tot= 2.3031
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -10.2085 YY= -27.5548 ZZ= -26.8612
XY= -1.6399 XZ= 2.0272 YZ= 0.5007
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 11.3330 YY= -6.0133 ZZ= -5.3197
XY= -1.6399 XZ= 2.0272 YZ= 0.5007
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -49.3409 YYY= -1.9203 ZZZ= -1.2942 XYY= -8.3574
XXY= -6.6025 XXZ= -3.0011 XZZ= -4.5945 YZZ= -1.4052
YYZ= 1.0067 XYZ= -4.5670
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -212.6614 YYYY= -166.6210 ZZZZ= -49.6866 XXXY= -32.9011
XXXZ= 14.1006 YYYX= -13.1078 YYYZ= 2.7674 ZZZX= 1.5506
ZZZY= 0.7808 XXYY= -75.0866 XXZZ= -77.1773 YYZZ= -36.0941
XXYZ= 11.0844 YYXZ= 1.6079 ZZXY= -1.6634
N-N= 1.283486320733D+02 E-N=-7.992658769844D+02 KE= 2.295909926240D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003357995 0.003111930 -0.000502891
2 1 0.000278263 -0.004712600 -0.001816712
3 1 0.001699145 0.003832303 -0.003427446
4 1 0.000834199 0.000755515 0.005357605
5 6 0.013365031 -0.005348039 -0.007592171
6 1 -0.002595633 0.001607938 -0.006898821
7 1 -0.007423912 0.013892849 0.006017563
8 8 -0.017574188 0.016138712 0.022211351
9 1 0.011027373 -0.020738268 -0.010693114
10 8 0.009661973 -0.021518009 -0.006702436
11 1 -0.006022734 0.003749768 0.007068220
12 1 0.000108477 0.009227900 -0.003021148
-------------------------------------------------------------------
Cartesian Forces: Max 0.022211351 RMS 0.009482110
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003358( 1) 0.003112( 14) -0.000503( 27)
2 H 0.000278( 2) -0.004713( 15) -0.001817( 28)
3 H 0.001699( 3) 0.003832( 16) -0.003427( 29)
4 H 0.000834( 4) 0.000756( 17) 0.005358( 30)
5 C 0.013496( 5) -0.005360( 18) -0.007381( 31)
6 H -0.002596( 6) 0.001608( 19) -0.006899( 32)
7 H -0.003813( 7) 0.005363( 20) 0.003147( 33)
8 O -0.017569( 8) 0.016140( 21) 0.022215( 34)
9 H 0.011027( 9) -0.020738( 22) -0.010693( 35)
X 7 0.000000( 10) 5 -0.000221( 23) 8 0.000017( 36) 0
10 O 7 0.009679( 11) 10 -0.000221( 24) 5 -0.000482( 37) 0
11 H 11 -0.009686( 12) 7 -0.004603( 25) 10 0.000043( 38) 0
12 H 11 -0.009633( 13) 7 -0.002214( 26) 10 -0.000027( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022215079 RMS 0.008033550
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
rAH dih
rAH 0.04307
dih 0.00000 0.00000
Eigenvalues --- 0.00000 0.04307
RFO step: Lambda=-2.07549334D-03 EMin=-9.81338152D-17
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.77945 0.00968 0.00000 0.21442 0.21442 3.99387
dih 0.00000 0.00002 0.00000 0.00805 0.00805 0.00805
Item Value Threshold Converged?
Maximum Force 0.009679 0.000450 NO
RMS Force 0.006844 0.000300 NO
Maximum Displacement 0.214417 0.001800 NO
RMS Displacement 0.151722 0.001200 NO
Predicted change in Energy=-1.085523D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 0.461( 30) 0
11 10 O 7 2.113464( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.393520 -0.296440 -1.102869
11 8 0 2.846730 -2.588395 -1.011885
12 1 0 3.432073 -2.712301 -1.759048
13 1 0 2.759114 -3.461015 -0.628363
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.676599 3.455826 3.300290 2.788281 1.480965
11 O 4.000519 5.040133 4.027051 4.017042 3.205828
12 H 4.736455 5.755297 4.880878 4.629592 3.866528
13 H 4.490934 5.553693 4.290646 4.542334 3.866528
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.256929 1.000000 1.510598 2.467790 0.000000
11 O 3.687305 2.113464 3.832603 4.761084 2.338104
12 H 4.403508 2.803470 4.207660 5.173868 2.710267
13 H 4.232997 2.803470 4.678093 5.572499 3.220768
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.290257 1.169662 -0.181108
2 1 0 2.373218 1.140199 -0.019737
3 1 0 0.908840 2.089055 0.272116
4 1 0 1.104033 1.201868 -1.256634
5 6 0 0.623607 -0.054811 0.424319
6 1 0 0.795231 -0.090377 1.509671
7 1 0 -0.456542 -0.020885 0.264990
8 8 0 1.051122 -1.267714 -0.199184
9 1 0 2.005463 -1.351168 -0.032551
10 8 0 -2.546374 0.044752 -0.043274
11 1 0 -3.092478 -0.598725 -0.494870
12 1 0 -3.158931 0.724621 0.237411
---------------------------------------------------------------------
Rotational constants (GHZ): 8.5021810 2.7176416 2.1943088
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 127.2279500345 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.083546791 A.U. after 10 cycles
Convg = 0.3867D-08 -V/T = 2.0022
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003440116 0.002793525 -0.000583105
2 1 0.000462168 -0.004719334 -0.001817541
3 1 0.001730300 0.003867181 -0.003463725
4 1 0.000862120 0.000777711 0.005398009
5 6 0.013458543 -0.004966180 -0.007775539
6 1 -0.002516918 0.001334207 -0.007123918
7 1 -0.006168834 0.011457227 0.005084518
8 8 -0.017598819 0.015649103 0.022408714
9 1 0.011003967 -0.020779771 -0.010626490
10 8 0.008253669 -0.018583016 -0.005665280
11 1 -0.006201469 0.003714381 0.007226519
12 1 0.000155388 0.009454967 -0.003062161
-------------------------------------------------------------------
Cartesian Forces: Max 0.022408714 RMS 0.009125496
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003440( 1) 0.002794( 14) -0.000583( 27)
2 H 0.000462( 2) -0.004719( 15) -0.001818( 28)
3 H 0.001730( 3) 0.003867( 16) -0.003464( 29)
4 H 0.000862( 4) 0.000778( 17) 0.005398( 30)
5 C 0.013620( 5) -0.004918( 18) -0.007686( 31)
6 H -0.002517( 6) 0.001334( 19) -0.007124( 32)
7 H -0.004126( 7) 0.005995( 20) 0.003491( 33)
8 O -0.017595( 8) 0.015650( 21) 0.022411( 34)
9 H 0.011004( 9) -0.020780( 22) -0.010626( 35)
X 7 0.000000( 10) 5 0.000059( 23) 8 0.000012( 36) 0
10 O 7 0.006008( 11) 10 0.000059( 24) 5 -0.000402( 37) 0
11 H 11 -0.009914( 12) 7 -0.004501( 25) 10 0.000036( 38) 0
12 H 11 -0.009861( 13) 7 -0.002263( 26) 10 -0.000024( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022411366 RMS 0.007972272
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 1 2
DE= -1.65D-03 DEPred=-1.09D-03 R= 1.52D+00
SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4370D-01
Trust test= 1.52D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00048 0.00000
Eigenvalues --- -0.00001 0.01717
RFO step: Lambda=-5.87455205D-05 EMin=-1.23015813D-05
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -5.22D-05.
Quartic linear search produced a step of 2.00000.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.505
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.99387 0.00601 0.42883 0.01395 0.44279 4.43666
dih 0.00805 0.00001 0.01610 0.50434 0.52045 0.52850
Item Value Threshold Converged?
Maximum Force 0.006008 0.000450 NO
RMS Force 0.004248 0.000300 NO
Maximum Displacement 0.520446 0.001800 NO
RMS Displacement 0.483179 0.001200 NO
Predicted change in Energy=-1.093436D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 30.281( 30) 0
11 10 O 7 2.347777( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.726836 -0.272764 -0.711531
11 8 0 2.946258 -2.787666 -1.084600
12 1 0 3.783905 -2.893651 -1.535540
13 1 0 2.606338 -3.678208 -0.997302
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.858394 3.598403 3.409250 3.133866 1.480965
11 O 4.220320 5.265280 4.226694 4.217024 3.440141
12 H 5.027641 6.039831 5.128228 4.990344 4.096564
13 H 4.635550 5.716378 4.447316 4.583105 4.096564
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.010122 1.000000 1.630505 2.535295 0.000000
11 O 3.912504 2.347777 4.052064 4.985292 2.551873
12 H 4.536489 3.029741 4.471514 5.429947 2.943710
13 H 4.549886 3.029741 4.858435 5.766876 3.419537
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.349551 1.174913 -0.161584
2 1 0 2.434165 1.145443 -0.011719
3 1 0 0.970166 2.083832 0.313923
4 1 0 1.152390 1.228247 -1.234317
5 6 0 0.692466 -0.063511 0.425649
6 1 0 0.875137 -0.120446 1.508284
7 1 0 -0.389326 -0.029612 0.277887
8 8 0 1.117047 -1.262307 -0.226484
9 1 0 2.073251 -1.346248 -0.071158
10 8 0 -2.714384 0.043246 -0.039692
11 1 0 -3.317231 -0.695143 -0.126802
12 1 0 -3.271962 0.817999 -0.111083
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4919299 2.4271978 1.9972634
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 125.1170522215 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085148205 A.U. after 12 cycles
Convg = 0.7728D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003561519 0.002279613 -0.000687457
2 1 0.000727979 -0.004762673 -0.001834777
3 1 0.001771502 0.003925908 -0.003461068
4 1 0.000895099 0.000859006 0.005409339
5 6 0.013402424 -0.003774699 -0.007894514
6 1 -0.002428374 0.000884430 -0.007447426
7 1 -0.004698067 0.008625855 0.004004314
8 8 -0.017618428 0.014859027 0.022778844
9 1 0.010966003 -0.020827667 -0.010526830
10 8 0.006801949 -0.015423865 -0.004558188
11 1 -0.008724364 0.003429937 0.004637883
12 1 0.002465797 0.009925128 -0.000420120
-------------------------------------------------------------------
Cartesian Forces: Max 0.022778844 RMS 0.008773607
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003562( 1) 0.002280( 14) -0.000687( 27)
2 H 0.000728( 2) -0.004763( 15) -0.001835( 28)
3 H 0.001772( 3) 0.003926( 16) -0.003461( 29)
4 H 0.000895( 4) 0.000859( 17) 0.005409( 30)
5 C 0.013662( 5) -0.003600( 18) -0.008017( 31)
6 H -0.002428( 6) 0.000884( 19) -0.007447( 32)
7 H -0.004355( 7) 0.006396( 20) 0.003830( 33)
8 O -0.017678( 8) 0.014845( 21) 0.022735( 34)
9 H 0.010966( 9) -0.020828( 22) -0.010527( 35)
X 7 0.000000( 10) 5 0.000589( 23) 8 -0.000196( 36) 0
10 O 7 0.002096( 11) 10 0.000589( 24) 5 0.000186( 37) 0
11 H 11 -0.010199( 12) 7 -0.004161( 25) 10 -0.000375( 38) 0
12 H 11 -0.010148( 13) 7 -0.002406( 26) 10 0.000179( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022735177 RMS 0.007937126
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 3
DE= -1.60D-03 DEPred=-1.09D-03 R= 1.46D+00
SS= 1.41D+00 RLast= 6.83D-01 DXNew= 8.4853D-01 2.0500D+00
Trust test= 1.46D+00 RLast= 6.83D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00048 0.00000
Linear search step of 1.367 exceeds DXMaxT= 0.849 but not scaled.
Quartic linear search produced a step of 2.00000.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 4.43666 0.00210 0.88557 0.00000 0.88557 5.32223
dih 0.52850 -0.00020 1.04089 0.00000 1.04089 1.56939
Item Value Threshold Converged?
Maximum Force 0.002096 0.000450 NO
RMS Force 0.001488 0.000300 NO
Maximum Displacement 1.040892 0.001800 NO
RMS Displacement 0.966359 0.001200 NO
Predicted change in Energy=-4.638947D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 89.919( 30) 0
11 10 O 7 2.816403( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.741823 -0.607036 0.225025
11 8 0 3.145315 -3.186209 -1.230032
12 1 0 3.994306 -3.545220 -0.972046
13 1 0 2.794051 -3.823723 -1.851659
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.846706 3.588098 3.126041 3.392216 1.480965
11 O 4.664162 5.717785 4.635727 4.626668 3.908766
12 H 5.451526 6.476303 5.391832 5.509232 4.557943
13 H 5.102081 6.184824 5.035252 4.888813 4.557943
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.507123 1.000000 2.244817 2.969620 0.000000
11 O 4.365780 2.816403 4.495485 5.436264 2.988666
12 H 4.852013 3.485472 5.112314 6.045088 3.410956
13 H 5.132456 3.485472 5.112889 6.057722 3.829154
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.469525 1.182584 -0.139736
2 1 0 2.556461 1.156144 -0.007128
3 1 0 1.092429 2.078197 0.362109
4 1 0 1.255605 1.259115 -1.207845
5 6 0 0.828460 -0.072738 0.429033
6 1 0 1.028063 -0.153180 1.507178
7 1 0 -0.255648 -0.041901 0.298585
8 8 0 1.249647 -1.253867 -0.256675
9 1 0 2.208579 -1.335648 -0.117893
10 8 0 -3.050767 0.037606 -0.037745
11 1 0 -3.720123 -0.347440 0.527881
12 1 0 -3.544319 0.455730 -0.743302
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4781065 1.9559008 1.6768302
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 121.5504516609 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085639571 A.U. after 13 cycles
Convg = 0.5920D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003687478 0.001629944 -0.000638056
2 1 0.001054790 -0.004775754 -0.001887834
3 1 0.001831477 0.003985044 -0.003582797
4 1 0.000891612 0.000923471 0.005453959
5 6 0.012870210 -0.001660630 -0.007850637
6 1 -0.002278175 0.000415863 -0.007742891
7 1 -0.003715407 0.006667929 0.003253652
8 8 -0.017684599 0.013806169 0.023178411
9 1 0.010934930 -0.020865302 -0.010440910
10 8 0.006001239 -0.013507943 -0.004051147
11 1 -0.008827659 0.005393058 -0.002021777
12 1 0.002609061 0.007988150 0.006330028
-------------------------------------------------------------------
Cartesian Forces: Max 0.023178411 RMS 0.008552174
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003687( 1) 0.001630( 14) -0.000638( 27)
2 H 0.001055( 2) -0.004776( 15) -0.001888( 28)
3 H 0.001831( 3) 0.003985( 16) -0.003583( 29)
4 H 0.000892( 4) 0.000923( 17) 0.005454( 30)
5 C 0.013168( 5) -0.001371( 18) -0.008237( 31)
6 H -0.002278( 6) 0.000416( 19) -0.007743( 32)
7 H -0.004228( 7) 0.006252( 20) 0.003900( 33)
8 O -0.017687( 8) 0.013806( 21) 0.023176( 34)
9 H 0.010935( 9) -0.020865( 22) -0.010441( 35)
X 7 0.000000( 10) 5 0.000123( 23) 8 -0.000009( 36) 0
10 O 7 -0.000064( 11) 10 0.000123( 24) 5 0.001164( 37) 0
11 H 11 -0.010397( 12) 7 -0.003076( 25) 10 -0.000459( 38) 0
12 H 11 -0.010389( 13) 7 -0.002953( 26) 10 0.000450( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023176309 RMS 0.007891504
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 4
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00048 0.00000
Eigenvalues --- -0.00001 0.01717
RFO step: Lambda=-1.62380116D-04 EMin=-1.23015813D-05
Quartic linear search produced a step of -0.16441.
Maximum step size ( 0.849) exceeded in Quadratic search.
-- Step size scaled by 0.821
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.32223 -0.00006 -0.14559 -0.01434 -0.15993 5.16230
dih 1.56939 -0.00001 -0.17113 -0.84841 -1.01954 0.54985
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000046 0.000300 YES
Maximum Displacement 1.019537 0.001800 NO
RMS Displacement 0.729737 0.001200 NO
Predicted change in Energy=-1.225283D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 31.504( 30) 0
11 10 O 7 2.731772( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.736550 -0.274812 -0.692623
11 8 0 3.109367 -3.114234 -1.203768
12 1 0 3.954366 -3.221769 -1.640396
13 1 0 2.762094 -4.003226 -1.130781
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.863360 3.602338 3.410119 3.145437 1.480965
11 O 4.583642 5.635870 4.561010 4.551846 3.824135
12 H 5.380270 6.402407 5.448947 5.323954 4.474509
13 H 5.011531 6.094697 4.812686 4.933134 4.474509
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.998959 1.000000 1.639763 2.541055 0.000000
11 O 4.283677 2.731772 4.415021 5.354596 2.909051
12 H 4.902858 3.402911 4.851854 5.811625 3.326545
13 H 4.922142 3.402911 5.206209 6.123989 3.754158
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.447187 1.179188 -0.164423
2 1 0 2.533863 1.154871 -0.029304
3 1 0 1.069737 2.085245 0.318035
4 1 0 1.235258 1.233658 -1.234279
5 6 0 0.804307 -0.063683 0.429103
6 1 0 1.001899 -0.121847 1.509049
7 1 0 -0.279542 -0.034926 0.296058
8 8 0 1.226006 -1.259035 -0.231171
9 1 0 2.184632 -1.338480 -0.088966
10 8 0 -2.990023 0.036988 -0.036659
11 1 0 -3.592265 -0.704217 -0.101077
12 1 0 -3.550412 0.809041 -0.114958
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4787226 2.0361943 1.7252512
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.1411978652 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085758832 A.U. after 13 cycles
Convg = 0.5888D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003674463 0.001770624 -0.000793234
2 1 0.001009650 -0.004784482 -0.001843506
3 1 0.001802474 0.003976451 -0.003523391
4 1 0.000919888 0.000889133 0.005470830
5 6 0.012928297 -0.002023937 -0.007748835
6 1 -0.002277177 0.000472368 -0.007746386
7 1 -0.003807201 0.006866184 0.003329671
8 8 -0.017618887 0.013977550 0.023071206
9 1 0.010945102 -0.020863555 -0.010456041
10 8 0.006129242 -0.013677086 -0.004124291
11 1 -0.008937354 0.003290896 0.004629546
12 1 0.002580431 0.010105856 -0.000265567
-------------------------------------------------------------------
Cartesian Forces: Max 0.023071206 RMS 0.008567001
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003674( 1) 0.001771( 14) -0.000793( 27)
2 H 0.001010( 2) -0.004784( 15) -0.001844( 28)
3 H 0.001802( 3) 0.003976( 16) -0.003523( 29)
4 H 0.000920( 4) 0.000889( 17) 0.005471( 30)
5 C 0.013181( 5) -0.001812( 18) -0.007984( 31)
6 H -0.002277( 6) 0.000472( 19) -0.007746( 32)
7 H -0.004245( 7) 0.006384( 20) 0.003836( 33)
8 O -0.017662( 8) 0.013968( 21) 0.023040( 34)
9 H 0.010945( 9) -0.020864( 22) -0.010456( 35)
X 7 0.000000( 10) 5 0.000721( 23) 8 -0.000142( 36) 0
10 O 7 0.000067( 11) 10 0.000721( 24) 5 0.000371( 37) 0
11 H 11 -0.010371( 12) 7 -0.003851( 25) 10 -0.000298( 38) 0
12 H 11 -0.010342( 13) 7 -0.002484( 26) 10 0.000156( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023039513 RMS 0.007887661
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5
DE= -1.19D-04 DEPred=-1.23D-04 R= 9.73D-01
SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0960D+00
Trust test= 9.73D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00048 0.00000
Eigenvalues --- -0.00001 0.01717
RFO step: Lambda=-1.46567004D-04 EMin=-1.23015813D-05
Skip linear search -- no minimum in search direction.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.16230 0.00007 0.00000 -0.02476 -0.02476 5.13754
dih 0.54985 -0.00014 0.00000 -1.04345 -1.04345 -0.49360
Item Value Threshold Converged?
Maximum Force 0.000142 0.000450 YES
RMS Force 0.000111 0.000300 YES
Maximum Displacement 1.043450 0.001800 NO
RMS Displacement 0.738038 0.001200 NO
Predicted change in Energy=-1.531148D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 -28.281( 30) 0
11 10 O 7 2.718671( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.959511 -0.443592 -1.293655
11 8 0 3.103802 -3.103093 -1.199702
12 1 0 3.360621 -3.338385 -2.091281
13 1 0 3.344709 -3.864327 -0.671764
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.411461 3.254497 3.047385 2.379615 1.480965
11 O 4.571191 5.623197 4.549475 4.540295 3.811035
12 H 5.197465 6.247190 5.272337 5.002130 4.461598
13 H 5.175948 6.228378 4.981421 5.236244 4.461598
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.422344 1.000000 1.615988 2.544471 0.000000
11 O 4.270976 2.718671 4.402579 5.341963 2.896752
12 H 5.032987 3.390140 4.832891 5.799797 3.313480
13 H 4.763039 3.390140 5.199822 6.110615 3.742586
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.443000 1.176416 -0.188679
2 1 0 2.529544 1.155737 -0.051899
3 1 0 1.064444 2.092406 0.273741
4 1 0 1.232202 1.207686 -1.259688
5 6 0 0.800269 -0.053807 0.430792
6 1 0 0.996721 -0.088561 1.511952
7 1 0 -0.283453 -0.028642 0.295992
8 8 0 1.223453 -1.262825 -0.203123
9 1 0 2.181974 -1.338552 -0.058208
10 8 0 -2.980617 0.033988 -0.039498
11 1 0 -3.491967 -0.355211 -0.748919
12 1 0 -3.631763 0.450180 0.525325
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4808726 2.0411666 1.7385119
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.2309006388 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085756414 A.U. after 13 cycles
Convg = 0.6096D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003671078 0.001771757 -0.000712015
2 1 0.001016469 -0.004746999 -0.001851465
3 1 0.001812598 0.003968674 -0.003608509
4 1 0.000902089 0.000855440 0.005504858
5 6 0.012882508 -0.002076736 -0.007784069
6 1 -0.002257103 0.000515477 -0.007719776
7 1 -0.003829497 0.006887278 0.003329563
8 8 -0.017666652 0.013982622 0.023017136
9 1 0.010948984 -0.020866811 -0.010456018
10 8 0.006089155 -0.013720195 -0.004174868
11 1 -0.003265602 0.004509268 0.008995044
12 1 -0.002961871 0.008920225 -0.004539882
-------------------------------------------------------------------
Cartesian Forces: Max 0.023017136 RMS 0.008567845
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003671( 1) 0.001772( 14) -0.000712( 27)
2 H 0.001016( 2) -0.004747( 15) -0.001851( 28)
3 H 0.001813( 3) 0.003969( 16) -0.003609( 29)
4 H 0.000902( 4) 0.000855( 17) 0.005505( 30)
5 C 0.013092( 5) -0.001877( 18) -0.008046( 31)
6 H -0.002257( 6) 0.000515( 19) -0.007720( 32)
7 H -0.004221( 7) 0.006387( 20) 0.003839( 33)
8 O -0.017623( 8) 0.013993( 21) 0.023049( 34)
9 H 0.010949( 9) -0.020867( 22) -0.010456( 35)
X 7 0.000000( 10) 5 0.000582( 23) 8 0.000144( 36) 0
10 O 7 0.000101( 11) 10 0.000582( 24) 5 -0.000604( 37) 0
11 H 11 -0.010363( 12) 7 -0.003821( 25) 10 0.000333( 38) 0
12 H 11 -0.010343( 13) 7 -0.002526( 26) 10 -0.000189( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023049343 RMS 0.007885093
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5
DE= 2.42D-06 DEPred=-1.53D-04 R=-1.58D-02
Trust test=-1.58D-02 RLast= 1.04D+00 DXMaxT set to 7.14D-01
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00048 0.00000
Eigenvalues --- -0.00001 0.01717
RFO step: Lambda=-1.23105220D-05 EMin=-1.23015813D-05
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -3.32D-07.
Quartic linear search produced a step of -0.50661.
Maximum step size ( 0.714) exceeded in Quadratic search.
-- Step size scaled by 0.714
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.13754 0.00010 0.01254 0.01973 0.03228 5.16982
dih -0.49360 0.00014 0.52862 0.71325 1.24187 0.74828
Item Value Threshold Converged?
Maximum Force 0.000144 0.000450 YES
RMS Force 0.000125 0.000300 YES
Maximum Displacement 1.241875 0.001800 NO
RMS Displacement 0.878435 0.001200 NO
Predicted change in Energy=-1.895890D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 42.873( 30) 0
11 10 O 7 2.735751( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.809108 -0.304933 -0.510768
11 8 0 3.111057 -3.117618 -1.205003
12 1 0 4.010979 -3.247953 -1.503975
13 1 0 2.708861 -3.983810 -1.269672
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.899327 3.630872 3.404395 3.241445 1.480965
11 O 4.587424 5.639720 4.564515 4.555356 3.828114
12 H 5.398477 6.418342 5.449600 5.370780 4.478431
13 H 4.999791 6.085818 4.819557 4.889610 4.478431
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.893532 1.000000 1.737658 2.603918 0.000000
11 O 4.287535 2.735751 4.418800 5.358434 2.912788
12 H 4.874947 3.406790 4.881476 5.836572 3.330513
13 H 4.957404 3.406790 5.185787 6.107717 3.757675
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.448500 1.180259 -0.154176
2 1 0 2.535177 1.154573 -0.019316
3 1 0 1.071240 2.082194 0.336092
4 1 0 1.236538 1.243991 -1.223514
5 6 0 0.805409 -0.067562 0.428639
6 1 0 1.003033 -0.135072 1.508036
7 1 0 -0.278440 -0.037455 0.295892
8 8 0 1.226856 -1.257257 -0.241933
9 1 0 2.185473 -1.338105 -0.100458
10 8 0 -2.992868 0.037946 -0.036565
11 1 0 -3.612964 -0.687130 0.040755
12 1 0 -3.535405 0.795317 -0.256281
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4787792 2.0321663 1.7230330
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.1128543846 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085728746 A.U. after 13 cycles
Convg = 0.7795D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003674702 0.001752272 -0.000762593
2 1 0.001009605 -0.004787770 -0.001853385
3 1 0.001808038 0.003978334 -0.003521290
4 1 0.000914826 0.000903554 0.005457512
5 6 0.012943542 -0.001991713 -0.007778272
6 1 -0.002287278 0.000464952 -0.007739482
7 1 -0.003801885 0.006855830 0.003326739
8 8 -0.017627809 0.013967151 0.023098857
9 1 0.010941748 -0.020862691 -0.010453879
10 8 0.006118576 -0.013672306 -0.004103273
11 1 -0.009438369 0.003470662 0.003299215
12 1 0.003093710 0.009921724 0.001029850
-------------------------------------------------------------------
Cartesian Forces: Max 0.023098857 RMS 0.008568786
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003675( 1) 0.001752( 14) -0.000763( 27)
2 H 0.001010( 2) -0.004788( 15) -0.001853( 28)
3 H 0.001808( 3) 0.003978( 16) -0.003521( 29)
4 H 0.000915( 4) 0.000904( 17) 0.005458( 30)
5 C 0.013218( 5) -0.001757( 18) -0.008047( 31)
6 H -0.002287( 6) 0.000465( 19) -0.007739( 32)
7 H -0.004253( 7) 0.006352( 20) 0.003858( 33)
8 O -0.017677( 8) 0.013956( 21) 0.023063( 34)
9 H 0.010942( 9) -0.020863( 22) -0.010454( 35)
X 7 0.000000( 10) 5 0.000692( 23) 8 -0.000162( 36) 0
10 O 7 0.000072( 11) 10 0.000692( 24) 5 0.000584( 37) 0
11 H 11 -0.010377( 12) 7 -0.003736( 25) 10 -0.000386( 38) 0
12 H 11 -0.010348( 13) 7 -0.002538( 26) 10 0.000224( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023062631 RMS 0.007891495
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 7 5
DE= 2.42D-06 DEPred=-1.90D-04 R=-1.28D-02
Trust test=-1.28D-02 RLast= 1.04D+00 DXMaxT set to 3.57D-01
The second derivative matrix:
rAH dih
rAH 0.01715
dih -0.00057 0.00012
Energy Rises -- skip Quadratic search.
Quartic linear search produced a step of -0.50661.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.13754 0.00010 0.01254 0.00000 0.01254 5.15009
dih -0.49360 0.00014 0.52862 0.00000 0.52862 0.03503
Item Value Threshold Converged?
Maximum Force 0.000162 0.000450 YES
RMS Force 0.000126 0.000300 YES
Maximum Displacement 0.528623 0.001800 NO
RMS Displacement 0.373898 0.001200 NO
Predicted change in Energy=-6.081005D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 2.007( 30) 0
11 10 O 7 2.725308( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.414630 -0.291784 -1.086734
11 8 0 3.106621 -3.108737 -1.201762
12 1 0 3.707943 -3.229119 -1.936712
13 1 0 3.003026 -3.984882 -0.830453
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.688674 3.465192 3.309977 2.808758 1.480965
11 O 4.577498 5.629617 4.555318 4.546146 3.817672
12 H 5.305593 6.338698 5.396495 5.173745 4.468138
13 H 5.077965 6.148254 4.859206 5.078759 4.468138
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.245716 1.000000 1.511128 2.467593 0.000000
11 O 4.277410 2.725308 4.408882 5.348363 2.902982
12 H 4.976909 3.396609 4.813724 5.781191 3.320099
13 H 4.834608 3.396609 5.229691 6.140641 3.748447
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.444816 1.176556 -0.187413
2 1 0 2.531458 1.155517 -0.051468
3 1 0 1.066698 2.091758 0.276921
4 1 0 1.233235 1.209760 -1.258209
5 6 0 0.802409 -0.054704 0.430333
6 1 0 0.999652 -0.091410 1.511285
7 1 0 -0.281409 -0.029184 0.296375
8 8 0 1.224997 -1.262633 -0.206051
9 1 0 2.183617 -1.338719 -0.061976
10 8 0 -2.985398 0.034486 -0.037834
11 1 0 -3.539133 -0.622071 -0.460378
12 1 0 -3.594260 0.718417 0.241013
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4793666 2.0399904 1.7308225
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.1860061626 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085798920 A.U. after 13 cycles
Convg = 0.3437D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003673631 0.001791573 -0.000803078
2 1 0.001014566 -0.004765599 -0.001833557
3 1 0.001799110 0.003971287 -0.003560084
4 1 0.000919886 0.000856896 0.005502382
5 6 0.012885375 -0.002072893 -0.007721432
6 1 -0.002254519 0.000496044 -0.007747475
7 1 -0.003818084 0.006878429 0.003329851
8 8 -0.017625551 0.013986205 0.023014996
9 1 0.010951080 -0.020866165 -0.010458572
10 8 0.006124641 -0.013690423 -0.004170345
11 1 -0.006613714 0.003457580 0.007517129
12 1 0.000290839 0.009957066 -0.003069815
-------------------------------------------------------------------
Cartesian Forces: Max 0.023014996 RMS 0.008563694
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003674( 1) 0.001792( 14) -0.000803( 27)
2 H 0.001015( 2) -0.004766( 15) -0.001834( 28)
3 H 0.001799( 3) 0.003971( 16) -0.003560( 29)
4 H 0.000920( 4) 0.000857( 17) 0.005502( 30)
5 C 0.013092( 5) -0.001897( 18) -0.007921( 31)
6 H -0.002255( 6) 0.000496( 19) -0.007747( 32)
7 H -0.004222( 7) 0.006427( 20) 0.003807( 33)
8 O -0.017626( 8) 0.013986( 21) 0.023015( 34)
9 H 0.010951( 9) -0.020866( 22) -0.010459( 35)
X 7 0.000000( 10) 5 0.000682( 23) 8 -0.000002( 36) 0
10 O 7 0.000064( 11) 10 0.000682( 24) 5 -0.000138( 37) 0
11 H 11 -0.010361( 12) 7 -0.003981( 25) 10 0.000014( 38) 0
12 H 11 -0.010336( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023014551 RMS 0.007881033
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5 8
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00049 0.00029
Eigenvalues --- 0.00027 0.01717
RFO step: Lambda=-2.41900014D-07 EMin= 2.71285957D-04
Quartic linear search produced a step of 0.00250.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.15009 0.00006 -0.00003 0.00379 0.00375 5.15384
dih 0.03503 0.00000 -0.00129 0.00115 -0.00014 0.03489
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000046 0.000300 YES
Maximum Displacement 0.003755 0.001800 NO
RMS Displacement 0.002657 0.001200 NO
Predicted change in Energy=-1.208049D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 1.999( 30) 0
11 10 O 7 2.727295( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.414525 -0.291807 -1.086816
11 8 0 3.107465 -3.110427 -1.202379
12 1 0 3.708708 -3.230826 -1.937391
13 1 0 3.003949 -3.986554 -0.831007
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.688614 3.465145 3.309929 2.808656 1.480965
11 O 4.579387 5.631539 4.557067 4.547898 3.819658
12 H 5.307418 6.340570 5.398165 5.175467 4.470097
13 H 5.079920 6.150223 4.861110 5.080599 4.470097
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.245772 1.000000 1.511124 2.467593 0.000000
11 O 4.279336 2.727295 4.410769 5.350279 2.904847
12 H 4.978817 3.398546 4.815693 5.783165 3.322080
13 H 4.836533 3.398546 5.231505 6.142500 3.750202
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.445328 1.176572 -0.187436
2 1 0 2.531979 1.155555 -0.051561
3 1 0 1.067221 2.091766 0.276923
4 1 0 1.233678 1.209774 -1.258219
5 6 0 0.802985 -0.054701 0.430349
6 1 0 1.000297 -0.091404 1.511288
7 1 0 -0.280842 -0.029203 0.296460
8 8 0 1.225557 -1.262621 -0.206063
9 1 0 2.184187 -1.338688 -0.062050
10 8 0 -2.986825 0.034459 -0.037819
11 1 0 -3.540562 -0.622060 -0.460418
12 1 0 -3.595695 0.718331 0.241158
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4793048 2.0382084 1.7295434
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.1719127461 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085799152 A.U. after 6 cycles
Convg = 0.6929D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003674037 0.001789542 -0.000803451
2 1 0.001015644 -0.004765754 -0.001833631
3 1 0.001799187 0.003971490 -0.003560250
4 1 0.000919940 0.000857072 0.005502560
5 6 0.012883313 -0.002065336 -0.007720723
6 1 -0.002253961 0.000494420 -0.007748556
7 1 -0.003815569 0.006873438 0.003327989
8 8 -0.017625545 0.013982610 0.023016216
9 1 0.010951033 -0.020866248 -0.010458339
10 8 0.006122988 -0.013685361 -0.004169464
11 1 -0.006613177 0.003456722 0.007518309
12 1 0.000290184 0.009957405 -0.003070661
-------------------------------------------------------------------
Cartesian Forces: Max 0.023016216 RMS 0.008563087
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003674( 1) 0.001790( 14) -0.000803( 27)
2 H 0.001016( 2) -0.004766( 15) -0.001834( 28)
3 H 0.001799( 3) 0.003971( 16) -0.003560( 29)
4 H 0.000920( 4) 0.000857( 17) 0.005503( 30)
5 C 0.013090( 5) -0.001889( 18) -0.007921( 31)
6 H -0.002254( 6) 0.000494( 19) -0.007749( 32)
7 H -0.004222( 7) 0.006426( 20) 0.003807( 33)
8 O -0.017626( 8) 0.013982( 21) 0.023016( 34)
9 H 0.010951( 9) -0.020866( 22) -0.010458( 35)
X 7 0.000000( 10) 5 0.000682( 23) 8 -0.000002( 36) 0
10 O 7 0.000059( 11) 10 0.000682( 24) 5 -0.000138( 37) 0
11 H 11 -0.010362( 12) 7 -0.003979( 25) 10 0.000014( 38) 0
12 H 11 -0.010337( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023015785 RMS 0.007880826
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 9 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5 9
DE= -2.33D-07 DEPred=-1.21D-07 R= 1.93D+00
Trust test= 1.93D+00 RLast= 3.76D-03 DXMaxT set to 3.57D-01
The second derivative matrix:
rAH dih
rAH 0.01716
dih -0.00039 0.00028
Eigenvalues --- 0.00027 0.01717
RFO step: Lambda= 0.00000000D+00 EMin= 2.70968083D-04
Quartic linear search produced a step of 2.00000.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.15384 0.00006 0.00751 0.00000 0.00751 5.16135
dih 0.03489 0.00000 -0.00027 -0.00014 -0.00041 0.03448
Item Value Threshold Converged?
Maximum Force 0.000059 0.000450 YES
RMS Force 0.000042 0.000300 YES
Maximum Displacement 0.007506 0.001800 NO
RMS Displacement 0.005315 0.001200 NO
Predicted change in Energy=-3.806590D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 1.976( 30) 0
11 10 O 7 2.731267( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.414208 -0.291875 -1.087064
11 8 0 3.109152 -3.113805 -1.203611
12 1 0 3.710155 -3.234255 -1.938811
13 1 0 3.005876 -3.989881 -0.832052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.688433 3.465005 3.309786 2.808348 1.480965
11 O 4.583162 5.635382 4.560565 4.551401 3.823630
12 H 5.311045 6.344292 5.401483 5.178869 4.474011
13 H 5.083854 6.154179 4.864942 5.084322 4.474011
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.245944 1.000000 1.511111 2.467593 0.000000
11 O 4.283187 2.731267 4.414541 5.354109 2.908577
12 H 4.982653 3.402419 4.819628 5.787111 3.326041
13 H 4.840361 3.402419 5.235134 6.146215 3.753712
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.446351 1.176604 -0.187487
2 1 0 2.533021 1.155630 -0.051750
3 1 0 1.068267 2.091784 0.276919
4 1 0 1.234563 1.209796 -1.258243
5 6 0 0.804137 -0.054694 0.430382
6 1 0 1.001588 -0.091388 1.511296
7 1 0 -0.279708 -0.029239 0.296631
8 8 0 1.226676 -1.262598 -0.206083
9 1 0 2.185327 -1.338627 -0.062191
10 8 0 -2.989677 0.034406 -0.037790
11 1 0 -3.543405 -0.621992 -0.460588
12 1 0 -3.598576 0.718110 0.241535
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4791815 2.0346516 1.7269911
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.1437754832 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085799562 A.U. after 7 cycles
Convg = 0.2000D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003674852 0.001785499 -0.000804183
2 1 0.001017793 -0.004766058 -0.001833773
3 1 0.001799338 0.003971887 -0.003560592
4 1 0.000920043 0.000857424 0.005502920
5 6 0.012879213 -0.002050296 -0.007719334
6 1 -0.002252842 0.000491191 -0.007750693
7 1 -0.003810595 0.006863547 0.003324296
8 8 -0.017625527 0.013975443 0.023018649
9 1 0.010950928 -0.020866411 -0.010457883
10 8 0.006119724 -0.013675320 -0.004167729
11 1 -0.006611339 0.003455171 0.007521273
12 1 0.000288116 0.009957923 -0.003072951
-------------------------------------------------------------------
Cartesian Forces: Max 0.023018649 RMS 0.008561884
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003675( 1) 0.001785( 14) -0.000804( 27)
2 H 0.001018( 2) -0.004766( 15) -0.001834( 28)
3 H 0.001799( 3) 0.003972( 16) -0.003561( 29)
4 H 0.000920( 4) 0.000857( 17) 0.005503( 30)
5 C 0.013086( 5) -0.001874( 18) -0.007920( 31)
6 H -0.002253( 6) 0.000491( 19) -0.007751( 32)
7 H -0.004220( 7) 0.006425( 20) 0.003806( 33)
8 O -0.017626( 8) 0.013975( 21) 0.023018( 34)
9 H 0.010951( 9) -0.020866( 22) -0.010458( 35)
X 7 0.000000( 10) 5 0.000684( 23) 8 -0.000002( 36) 0
10 O 7 0.000049( 11) 10 0.000684( 24) 5 -0.000137( 37) 0
11 H 11 -0.010363( 12) 7 -0.003975( 25) 10 0.000014( 38) 0
12 H 11 -0.010338( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023018245 RMS 0.007880414
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 10 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 8 10
DE= -4.09D-07 DEPred=-3.81D-08 R= 1.08D+01
Trust test= 1.08D+01 RLast= 7.52D-03 DXMaxT set to 3.57D-01
The second derivative matrix:
rAH dih
rAH 0.00134
dih 0.00018 0.00026
Eigenvalues --- 0.00023 0.00137
RFO step: Lambda= 0.00000000D+00 EMin= 2.31268279D-04
Quartic linear search produced a step of 2.00000.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.16135 0.00005 0.01501 -0.00003 0.01498 5.17633
dih 0.03448 0.00000 -0.00082 0.00025 -0.00057 0.03392
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000035 0.000300 YES
Maximum Displacement 0.014980 0.001800 NO
RMS Displacement 0.010600 0.001200 NO
Predicted change in Energy=-5.935928D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 1.943( 30) 0
11 10 O 7 2.739194( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.413769 -0.291969 -1.087408
11 8 0 3.112519 -3.120546 -1.206071
12 1 0 3.713190 -3.241067 -1.941531
13 1 0 3.009575 -3.996551 -0.834252
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.688183 3.464811 3.309587 2.807921 1.480965
11 O 4.590697 5.643051 4.567549 4.558394 3.831557
12 H 5.318327 6.351756 5.408147 5.185736 4.481824
13 H 5.091661 6.162039 4.872545 5.091673 4.481824
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.246181 1.000000 1.511094 2.467593 0.000000
11 O 4.290873 2.739194 4.422071 5.361755 2.916022
12 H 4.990273 3.410147 4.827484 5.794987 3.333947
13 H 4.848039 3.410147 5.242375 6.153631 3.760719
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.448395 1.176668 -0.187580
2 1 0 2.535100 1.155780 -0.052119
3 1 0 1.070356 2.091816 0.276925
4 1 0 1.236333 1.209847 -1.258282
5 6 0 0.806435 -0.054683 0.430447
6 1 0 1.004164 -0.091365 1.511311
7 1 0 -0.277446 -0.029314 0.296971
8 8 0 1.228909 -1.262551 -0.206130
9 1 0 2.187603 -1.338504 -0.062482
10 8 0 -2.995370 0.034302 -0.037731
11 1 0 -3.549102 -0.621940 -0.460766
12 1 0 -3.604303 0.717758 0.242127
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4789359 2.0275821 1.7219111
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 122.0877715264 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085800158 A.U. after 7 cycles
Convg = 0.4201D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003676460 0.001777500 -0.000805650
2 1 0.001022042 -0.004766680 -0.001834059
3 1 0.001799631 0.003972679 -0.003561241
4 1 0.000920249 0.000858129 0.005503622
5 6 0.012871089 -0.002020488 -0.007716559
6 1 -0.002250636 0.000484792 -0.007754928
7 1 -0.003800816 0.006844108 0.003317051
8 8 -0.017625484 0.013961250 0.023023475
9 1 0.010950732 -0.020866732 -0.010456986
10 8 0.006113333 -0.013655504 -0.004164323
11 1 -0.006609059 0.003451749 0.007526063
12 1 0.000285380 0.009959196 -0.003076465
-------------------------------------------------------------------
Cartesian Forces: Max 0.023023475 RMS 0.008559515
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003676( 1) 0.001778( 14) -0.000806( 27)
2 H 0.001022( 2) -0.004767( 15) -0.001834( 28)
3 H 0.001800( 3) 0.003973( 16) -0.003561( 29)
4 H 0.000920( 4) 0.000858( 17) 0.005504( 30)
5 C 0.013078( 5) -0.001843( 18) -0.007919( 31)
6 H -0.002251( 6) 0.000485( 19) -0.007755( 32)
7 H -0.004217( 7) 0.006423( 20) 0.003805( 33)
8 O -0.017626( 8) 0.013961( 21) 0.023023( 34)
9 H 0.010951( 9) -0.020867( 22) -0.010457( 35)
X 7 0.000000( 10) 5 0.000686( 23) 8 -0.000002( 36) 0
10 O 7 0.000030( 11) 10 0.000686( 24) 5 -0.000136( 37) 0
11 H 11 -0.010365( 12) 7 -0.003967( 25) 10 0.000014( 38) 0
12 H 11 -0.010340( 13) 7 -0.002436( 26) 10 -0.000016( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023023113 RMS 0.007879597
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 10 11
DE= -5.97D-07 DEPred=-5.94D-07 R= 1.00D+00
Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 3.57D-01
The second derivative matrix:
rAH dih
rAH 0.00130
dih 0.00009 0.00027
Eigenvalues --- 0.00026 0.00131
RFO step: Lambda= 0.00000000D+00 EMin= 2.60392990D-04
Quartic linear search produced a step of 1.60550.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.17633 0.00003 0.02405 0.00032 0.02437 5.20070
dih 0.03392 0.00000 -0.00091 -0.00517 -0.00608 0.02784
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.024372 0.001800 NO
RMS Displacement 0.017761 0.001200 NO
Predicted change in Energy=-3.656403D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 1.595( 30) 0
11 10 O 7 2.752091( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.409039 -0.292990 -1.091085
11 8 0 3.117997 -3.131514 -1.210074
12 1 0 3.715087 -3.252808 -1.948317
13 1 0 3.018635 -4.006747 -0.835471
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.685482 3.462715 3.307438 2.803325 1.480965
11 O 4.602960 5.655530 4.578917 4.569779 3.844454
12 H 5.329303 6.363169 5.418153 5.195322 4.494536
13 H 5.105277 6.175583 4.885852 5.105261 4.494536
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.248724 1.000000 1.510922 2.467605 0.000000
11 O 4.303380 2.752091 4.434325 5.374195 2.928140
12 H 5.003407 3.422724 4.840233 5.807804 3.346810
13 H 4.859776 3.422724 5.254191 6.165696 3.772127
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.451718 1.176754 -0.187881
2 1 0 2.538480 1.156028 -0.052860
3 1 0 1.073746 2.091910 0.276663
4 1 0 1.239215 1.209771 -1.258501
5 6 0 0.810173 -0.054605 0.430562
6 1 0 1.008346 -0.091125 1.511350
7 1 0 -0.273766 -0.029396 0.297524
8 8 0 1.232547 -1.262497 -0.206035
9 1 0 2.191310 -1.338304 -0.062768
10 8 0 -3.004632 0.034115 -0.037650
11 1 0 -3.557905 -0.620102 -0.464408
12 1 0 -3.614087 0.715373 0.246399
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4785485 2.0161175 1.7137172
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 121.9970614896 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.085800521 A.U. after 7 cycles
Convg = 0.5768D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003679026 0.001764596 -0.000807548
2 1 0.001028935 -0.004767483 -0.001834573
3 1 0.001800146 0.003973911 -0.003562772
4 1 0.000920471 0.000859075 0.005504950
5 6 0.012857676 -0.001972608 -0.007712268
6 1 -0.002246959 0.000474721 -0.007761586
7 1 -0.003785374 0.006813255 0.003305533
8 8 -0.017625681 0.013938322 0.023030956
9 1 0.010950451 -0.020867252 -0.010455560
10 8 0.006102920 -0.013623947 -0.004159251
11 1 -0.006575869 0.003452369 0.007556562
12 1 0.000252308 0.009955041 -0.003104443
-------------------------------------------------------------------
Cartesian Forces: Max 0.023030956 RMS 0.008555726
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003679( 1) 0.001765( 14) -0.000808( 27)
2 H 0.001029( 2) -0.004767( 15) -0.001835( 28)
3 H 0.001800( 3) 0.003974( 16) -0.003563( 29)
4 H 0.000920( 4) 0.000859( 17) 0.005505( 30)
5 C 0.013064( 5) -0.001795( 18) -0.007917( 31)
6 H -0.002247( 6) 0.000475( 19) -0.007762( 32)
7 H -0.004212( 7) 0.006419( 20) 0.003803( 33)
8 O -0.017626( 8) 0.013938( 21) 0.023031( 34)
9 H 0.010950( 9) -0.020867( 22) -0.010456( 35)
X 7 0.000000( 10) 5 0.000689( 23) 8 0.000000( 36) 0
10 O 7 0.000000( 11) 10 0.000689( 24) 5 -0.000139( 37) 0
11 H 11 -0.010367( 12) 7 -0.003954( 25) 10 0.000018( 38) 0
12 H 11 -0.010344( 13) 7 -0.002435( 26) 10 -0.000018( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023031032 RMS 0.007878258
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 10 11 12
DE= -3.63D-07 DEPred=-3.66D-07 R= 9.92D-01
Trust test= 9.92D-01 RLast= 2.51D-02 DXMaxT set to 3.57D-01
The second derivative matrix:
rAH dih
rAH 0.00127
dih 0.00002 0.00030
Eigenvalues --- 0.00030 0.00127
RFO step: Lambda= 0.00000000D+00 EMin= 2.96755943D-04
Quartic linear search produced a step of -0.01772.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.20070 0.00000 -0.00043 0.00004 -0.00039 5.20031
dih 0.02784 0.00000 0.00011 0.00103 0.00114 0.02898
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.001141 0.001800 YES
RMS Displacement 0.000853 0.001200 YES
Predicted change in Energy=-2.854763D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.7521 -DE/DX = 0.0 !
! dih 1.5951 -DE/DX = 0.0 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 7 1.000000( 9) 5 90.000( 20) 8 1.595( 30) 0
11 10 O 7 2.752091( 10) 10 90.000( 21) 5 180.000( 31) 0
12 11 H 11 0.957200( 11) 7 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 7 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.409039 -0.292990 -1.091085
11 8 0 3.117997 -3.131514 -1.210074
12 1 0 3.715087 -3.252808 -1.948317
13 1 0 3.018635 -4.006747 -0.835471
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.685482 3.462715 3.307438 2.803325 1.480965
11 O 4.602960 5.655530 4.578917 4.569779 3.844454
12 H 5.329303 6.363169 5.418153 5.195322 4.494536
13 H 5.105277 6.175583 4.885852 5.105261 4.494536
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 2.248724 1.000000 1.510922 2.467605 0.000000
11 O 4.303380 2.752091 4.434325 5.374195 2.928140
12 H 5.003407 3.422724 4.840233 5.807804 3.346810
13 H 4.859776 3.422724 5.254191 6.165696 3.772127
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.451718 1.176754 -0.187881
2 1 0 2.538480 1.156028 -0.052860
3 1 0 1.073746 2.091910 0.276663
4 1 0 1.239215 1.209771 -1.258501
5 6 0 0.810173 -0.054605 0.430562
6 1 0 1.008346 -0.091125 1.511350
7 1 0 -0.273766 -0.029396 0.297524
8 8 0 1.232547 -1.262497 -0.206035
9 1 0 2.191310 -1.338304 -0.062768
10 8 0 -3.004632 0.034115 -0.037650
11 1 0 -3.557905 -0.620102 -0.464408
12 1 0 -3.614087 0.715373 0.246399
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4785485 2.0161175 1.7137172
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.56381 -20.54484 -11.25798 -11.20837 -1.34469
Alpha occ. eigenvalues -- -1.33451 -0.99790 -0.82992 -0.70975 -0.66761
Alpha occ. eigenvalues -- -0.60515 -0.58886 -0.57388 -0.53045 -0.51040
Alpha occ. eigenvalues -- -0.50098 -0.46359 -0.42575
Alpha virt. eigenvalues -- 0.20483 0.23098 0.28467 0.30300 0.31555
Alpha virt. eigenvalues -- 0.31919 0.33118 0.37031 0.41334 0.43643
Alpha virt. eigenvalues -- 0.74024 0.76411 0.80058 0.82533 0.91112
Alpha virt. eigenvalues -- 0.93050 1.02081 1.05646 1.10828 1.15573
Alpha virt. eigenvalues -- 1.16250 1.16373 1.17028 1.18861 1.19081
Alpha virt. eigenvalues -- 1.23541 1.28979 1.31515 1.37818 1.39137
Alpha virt. eigenvalues -- 1.43161 1.47033 1.62712 1.73670 1.80017
Alpha virt. eigenvalues -- 1.85339 2.03082 2.04624 2.05888 2.06466
Alpha virt. eigenvalues -- 2.12240 2.23090 2.28830 2.42914 2.48431
Alpha virt. eigenvalues -- 2.55243 2.62347 2.63749 2.71727 2.75872
Alpha virt. eigenvalues -- 2.86177 2.94441 3.00178 3.19878 4.00458
Alpha virt. eigenvalues -- 4.15348 4.62101 4.84923
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.163695 0.383973 0.374146 0.387610 0.337627 -0.055742
2 H 0.383973 0.566047 -0.027184 -0.029679 -0.036878 -0.004492
3 H 0.374146 -0.027184 0.548464 -0.023305 -0.031774 0.001087
4 H 0.387610 -0.029679 -0.023305 0.522578 -0.035338 0.004748
5 C 0.337627 -0.036878 -0.031774 -0.035338 4.796840 0.394805
6 H -0.055742 -0.004492 0.001087 0.004748 0.394805 0.603006
7 H -0.040404 0.003850 -0.000864 -0.003987 0.405923 -0.034188
8 O -0.050193 -0.000784 0.003123 0.001902 0.211907 -0.036631
9 H -0.003957 0.003811 -0.000050 -0.000451 -0.027330 -0.004923
10 O 0.000025 0.000000 0.000001 0.000004 -0.001843 0.000017
11 H -0.000001 0.000000 0.000000 0.000000 0.000081 -0.000001
12 H -0.000002 0.000000 0.000000 0.000000 0.000080 -0.000002
7 8 9 10 11 12
1 C -0.040404 -0.050193 -0.003957 0.000025 -0.000001 -0.000002
2 H 0.003850 -0.000784 0.003811 0.000000 0.000000 0.000000
3 H -0.000864 0.003123 -0.000050 0.000001 0.000000 0.000000
4 H -0.003987 0.001902 -0.000451 0.000004 0.000000 0.000000
5 C 0.405923 0.211907 -0.027330 -0.001843 0.000081 0.000080
6 H -0.034188 -0.036631 -0.004923 0.000017 -0.000001 -0.000002
7 H 0.479670 -0.034465 0.005376 0.007386 -0.000228 -0.000225
8 O -0.034465 8.389108 0.254799 0.000008 -0.000001 0.000000
9 H 0.005376 0.254799 0.348296 -0.000001 0.000000 0.000000
10 O 0.007386 0.000008 -0.000001 8.329060 0.265238 0.264228
11 H -0.000228 -0.000001 0.000000 0.265238 0.315604 -0.018236
12 H -0.000225 0.000000 0.000000 0.264228 -0.018236 0.320437
Mulliken atomic charges:
1
1 C -0.496776
2 H 0.141337
3 H 0.156354
4 H 0.175918
5 C -0.014099
6 H 0.132314
7 H 0.212155
8 O -0.738774
9 H 0.424429
10 O -0.864123
11 H 0.437545
12 H 0.433721
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.023167
5 C 0.330369
8 O -0.314345
10 O 0.007143
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 683.6531
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.4604 Y= 1.3444 Z= 0.5957 Tot= 2.0725
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.2602 YY= -27.3281 ZZ= -26.8270
XY= -1.2231 XZ= 2.0795 YZ= 0.5226
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 13.2116 YY= -6.8563 ZZ= -6.3552
XY= -1.2231 XZ= 2.0795 YZ= 0.5226
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -68.8107 YYY= -1.8367 ZZZ= -1.0328 XYY= -10.2495
XXY= -7.0542 XXZ= -3.2658 XZZ= -4.8062 YZZ= -1.3198
YYZ= 0.8951 XYZ= -5.1527
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -242.5239 YYYY= -165.9433 ZZZZ= -49.6925 XXXY= -38.6666
XXXZ= 17.4387 YYYX= -12.8339 YYYZ= 3.0527 ZZZX= 1.4753
ZZZY= 0.7532 XXYY= -96.8017 XXZZ= -106.2710 YYZZ= -36.0425
XXYZ= 15.2124 YYXZ= 1.5928 ZZXY= -1.8896
N-N= 1.219970614896D+02 E-N=-7.863981347386D+02 KE= 2.295493468869D+02
1\1\GINC-COMPUTE-3-12\FOpt\RHF\6-31G(d)\C2H8O2\CMAYNE2\31-Aug-2015\1\\
# HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient\\ simtype="Geometry optimization" ETOH-DON-H22\\0,1\C,0,-0.
0289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0
.3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.391999
9897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.0170
000009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.7
910000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H,
0,1.574000001,1.9839999676,-0.6359999776\X,7,1.,5,90.,8,dih,0\O,7,rAH,
10,90.,5,180.,0\H,11,0.9572,7,127.74,10,0.,0\H,11,0.9572,7,127.74,10,1
80.,0\\rAH=2.75209083\dih=1.59508316\\Version=AM64L-G09RevA.01\State=1
-A\HF=-230.0858005\RMSD=5.768e-09\RMSF=8.556e-03\Dipole=-0.0210723,-0.
7646874,0.2821932\Quadrupole=-2.9240479,6.3530597,-3.4290118,-5.464150
9,-1.8810853,3.4689541\PG=C01 [X(C2H8O2)]\\@
TO SEE A WORLD IN A GRAIN OF SAND
AND A HEAVEN IN A WILD FLOWER
HOLD INFINITY IN THE PALM OF YOUR HAND
AND ETERNITY IN AN HOUR
-- WILLIAM BLAKE
Job cpu time: 0 days 0 hours 0 minutes 44.5 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:09:24 2015.