Entering Gaussian System, Link 0=g09
Input=ETOH.geomOpt.com
Output=ETOH.geomOpt.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107754/Gau-21896.inp -scrdir=/scratch/cmayne2/107754/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21897.
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.geomOpt.chk
%nproc=4
Will use up to 4 processors via shared memory.
%mem=4GB
------------------------------------------------------------
# MP2/6-31G* Opt=(Redundant) SCF=Tight Geom=PrintInputOrient
------------------------------------------------------------
1/18=20,19=15,38=1/1,3;
2/9=2110,12=2,17=6,18=5,40=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=2,32=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/18=20,19=15/3(2);
2/9=2110/2;
99//99;
2/9=2110/2;
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=2,32=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
1/18=20,19=15/3(-8);
2/9=2110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
--------------------------------------------------
simtype="Geometry optimization"
--------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C1 0. 0. 0.
H2 -0.326 0.946 0.
H3 -0.326 -0.473 0.819
H4 -0.326 -0.473 -0.819
C5 1.5 0. 0.
H6 1.872 -0.103 1.042
H7 1.899 -0.852 -0.592
O8 2.059 1.292 -0.573
H9 1.186 2.397 -0.844
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0006 estimate D2E/DX2 !
! R2 R(1,3) 1.0004 estimate D2E/DX2 !
! R3 R(1,4) 1.0004 estimate D2E/DX2 !
! R4 R(1,5) 1.5 estimate D2E/DX2 !
! R5 R(5,6) 1.1112 estimate D2E/DX2 !
! R6 R(5,7) 1.1116 estimate D2E/DX2 !
! R7 R(5,8) 1.5199 estimate D2E/DX2 !
! R8 R(8,9) 1.4341 estimate D2E/DX2 !
! A1 A(2,1,3) 109.9286 estimate D2E/DX2 !
! A2 A(2,1,4) 109.9286 estimate D2E/DX2 !
! A3 A(2,1,5) 109.0144 estimate D2E/DX2 !
! A4 A(3,1,4) 109.907 estimate D2E/DX2 !
! A5 A(3,1,5) 109.0186 estimate D2E/DX2 !
! A6 A(4,1,5) 109.0186 estimate D2E/DX2 !
! A7 A(1,5,6) 109.5588 estimate D2E/DX2 !
! A8 A(1,5,7) 111.036 estimate D2E/DX2 !
! A9 A(1,5,8) 111.5793 estimate D2E/DX2 !
! A10 A(6,5,7) 107.9509 estimate D2E/DX2 !
! A11 A(6,5,8) 108.0105 estimate D2E/DX2 !
! A12 A(7,5,8) 108.5878 estimate D2E/DX2 !
! A13 A(5,8,9) 120.1552 estimate D2E/DX2 !
! D1 D(2,1,5,6) 95.6453 estimate D2E/DX2 !
! D2 D(2,1,5,7) -145.207 estimate D2E/DX2 !
! D3 D(2,1,5,8) -23.9172 estimate D2E/DX2 !
! D4 D(3,1,5,6) -24.3626 estimate D2E/DX2 !
! D5 D(3,1,5,7) 94.7851 estimate D2E/DX2 !
! D6 D(3,1,5,8) -143.9251 estimate D2E/DX2 !
! D7 D(4,1,5,6) -144.3469 estimate D2E/DX2 !
! D8 D(4,1,5,7) -25.1992 estimate D2E/DX2 !
! D9 D(4,1,5,8) 96.0907 estimate D2E/DX2 !
! D10 D(1,5,8,9) 9.2937 estimate D2E/DX2 !
! D11 D(6,5,8,9) -111.1803 estimate D2E/DX2 !
! D12 D(7,5,8,9) 131.9954 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 43 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 -0.326000 0.946000 0.000000
3 1 0 -0.326000 -0.473000 0.819000
4 1 0 -0.326000 -0.473000 -0.819000
5 6 0 1.500000 0.000000 0.000000
6 1 0 1.872000 -0.103000 1.042000
7 1 0 1.899000 -0.852000 -0.592000
8 8 0 2.059000 1.292000 -0.573000
9 1 0 1.186000 2.397000 -0.844000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.000596 0.000000
3 H 1.000383 1.638390 0.000000
4 H 1.000383 1.638390 1.638000 0.000000
5 C 1.500000 2.056500 2.056396 2.056396 0.000000
6 H 2.144938 2.649032 2.240052 2.903692 1.111196
7 H 2.163924 2.921283 2.661802 2.268435 1.111562
8 O 2.497414 2.477150 3.277364 2.977241 1.519893
9 H 2.804379 2.259177 3.645355 3.244021 2.560574
6 7 8 9
6 H 0.000000
7 H 1.797689 0.000000
8 O 2.142246 2.150046 0.000000
9 H 3.205868 3.335847 1.434083 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.195226 0.310258 0.010984
2 1 0 0.915803 1.207805 -0.331833
3 1 0 1.917789 -0.066547 -0.569264
4 1 0 1.522452 0.391734 0.952818
5 6 0 0.013683 -0.613391 -0.017804
6 1 0 0.030533 -1.209856 -0.955196
7 1 0 0.039442 -1.321021 0.839031
8 8 0 -1.297265 0.154375 0.027171
9 1 0 -1.301350 1.581684 -0.111997
---------------------------------------------------------------------
Rotational constants (GHZ): 30.7572023 9.1110970 7.6708627
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.4500845338 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -153.934346200 A.U. after 15 cycles
Convg = 0.2920D-08 -V/T = 2.0023
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1782823638D-01 E2= -0.5578794659D-01
alpha-beta T2 = 0.1182914932D+00 E2= -0.3522157011D+00
beta-beta T2 = 0.1782823638D-01 E2= -0.5578794659D-01
ANorm= 0.1074219701D+01
E2 = -0.4637915943D+00 EUMP2 = -0.15439813779416D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=6.58D-03 Max=4.19D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=2.04D-03 Max=1.79D-02
LinEq1: Iter= 2 NonCon= 1 RMS=7.17D-04 Max=7.19D-03
LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-04 Max=2.71D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-04 Max=1.74D-03
LinEq1: Iter= 5 NonCon= 1 RMS=2.31D-05 Max=1.81D-04
LinEq1: Iter= 6 NonCon= 1 RMS=8.47D-06 Max=6.93D-05
LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-06 Max=1.39D-05
LinEq1: Iter= 8 NonCon= 1 RMS=3.79D-07 Max=3.13D-06
LinEq1: Iter= 9 NonCon= 1 RMS=9.16D-08 Max=1.27D-06
LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-08 Max=2.63D-07
LinEq1: Iter= 11 NonCon= 1 RMS=5.54D-09 Max=3.05D-08
LinEq1: Iter= 12 NonCon= 1 RMS=8.07D-10 Max=4.89D-09
LinEq1: Iter= 13 NonCon= 1 RMS=1.00D-10 Max=4.99D-10
LinEq1: Iter= 14 NonCon= 0 RMS=1.83D-11 Max=1.22D-10
Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.57849 -11.28267 -11.19033 -1.25716 -1.03321
Alpha occ. eigenvalues -- -0.83748 -0.64768 -0.62314 -0.55705 -0.53872
Alpha occ. eigenvalues -- -0.52653 -0.44060 -0.43176
Alpha virt. eigenvalues -- 0.10692 0.24843 0.28780 0.29032 0.32450
Alpha virt. eigenvalues -- 0.37970 0.40768 0.42585 0.71355 0.72105
Alpha virt. eigenvalues -- 0.75435 0.80461 0.91188 0.93450 0.97488
Alpha virt. eigenvalues -- 1.10766 1.11696 1.16627 1.22507 1.23321
Alpha virt. eigenvalues -- 1.27751 1.31392 1.34125 1.48539 1.60564
Alpha virt. eigenvalues -- 1.69184 1.72171 1.86139 2.10404 2.12173
Alpha virt. eigenvalues -- 2.20053 2.25081 2.28151 2.35973 2.52374
Alpha virt. eigenvalues -- 2.55767 2.66154 2.78067 2.83207 2.96757
Alpha virt. eigenvalues -- 3.15418 4.03871 4.63433 4.84601
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.105843 0.397977 0.389514 0.400327 0.338951 -0.050114
2 H 0.397977 0.515907 -0.024173 -0.026925 -0.039330 -0.000923
3 H 0.389514 -0.024173 0.523154 -0.026891 -0.036763 -0.003710
4 H 0.400327 -0.026925 -0.026891 0.511618 -0.037164 0.004951
5 C 0.338951 -0.039330 -0.036763 -0.037164 4.778751 0.398572
6 H -0.050114 -0.000923 -0.003710 0.004951 0.398572 0.570385
7 H -0.042348 0.004722 0.002116 -0.007856 0.394089 -0.043732
8 O -0.036091 -0.003039 0.002925 0.001619 0.193757 -0.033498
9 H -0.009142 0.007063 0.000518 0.000544 -0.018012 0.001387
7 8 9
1 C -0.042348 -0.036091 -0.009142
2 H 0.004722 -0.003039 0.007063
3 H 0.002116 0.002925 0.000518
4 H -0.007856 0.001619 0.000544
5 C 0.394089 0.193757 -0.018012
6 H -0.043732 -0.033498 0.001387
7 H 0.555699 -0.030858 0.001800
8 O -0.030858 8.364389 0.211290
9 H 0.001800 0.211290 0.511149
Mulliken atomic charges:
1
1 C -0.494918
2 H 0.168722
3 H 0.173311
4 H 0.179776
5 C 0.027149
6 H 0.156684
7 H 0.166368
8 O -0.670494
9 H 0.293402
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.026890
5 C 0.350201
8 O -0.377092
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 200.6704
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.0354 Y= 0.8572 Z= -0.1946 Tot= 2.2171
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.1423 YY= -15.7785 ZZ= -20.1338
XY= -2.3841 XZ= 0.2927 YZ= -0.4301
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.4574 YY= 3.9063 ZZ= -0.4489
XY= -2.3841 XZ= 0.2927 YZ= -0.4301
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.9979 YYY= 6.5012 ZZZ= 0.4181 XYY= -5.9784
XXY= 2.7369 XXZ= -0.5016 XZZ= 0.2524 YZZ= -0.6891
YYZ= -0.4829 XYZ= 0.5832
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -165.2480 YYYY= -54.8106 ZZZZ= -30.7911 XXXY= -5.9697
XXXZ= -0.3082 YYYX= -9.5403 YYYZ= -1.6667 ZZZX= 0.5513
ZZZY= 0.1475 XXYY= -31.0479 XXZZ= -31.8253 YYZZ= -15.4383
XXYZ= -0.1959 YYXZ= 0.4770 ZZXY= -0.2111
N-N= 7.945008453383D+01 E-N=-5.204619541683D+02 KE= 1.535827078293D+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 0.067744637 -0.007205441 -0.003783104
2 1 -0.028199347 0.074605495 0.003275357
3 1 -0.031742168 -0.038926662 0.064806129
4 1 -0.032013931 -0.035260279 -0.065936812
5 6 0.013984175 0.039084690 -0.003367334
6 1 0.001916578 0.006049067 -0.010702920
7 1 0.000986736 0.014431701 0.001843103
8 8 -0.044354853 0.039385111 -0.012284247
9 1 0.051678172 -0.092163681 0.026149828
-------------------------------------------------------------------
Cartesian Forces: Max 0.092163681 RMS 0.039433962
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.107415317 RMS 0.033596027
Search for a local minimum.
Step number 1 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00230 0.00766 0.04963 0.05929 0.06146
Eigenvalues --- 0.06146 0.11311 0.13225 0.13788 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.22031 0.30377
Eigenvalues --- 0.32377 0.32435 0.32474 0.47584 0.47621
Eigenvalues --- 0.476211000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.02261463D-01 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.520
Iteration 1 RMS(Cart)= 0.06481053 RMS(Int)= 0.00832362
Iteration 2 RMS(Cart)= 0.00710935 RMS(Int)= 0.00010813
Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00010740
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010740
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.89085 0.07972 0.00000 0.07170 0.07170 1.96255
R2 1.89045 0.08181 0.00000 0.07352 0.07352 1.96397
R3 1.89045 0.08109 0.00000 0.07287 0.07287 1.96332
R4 2.83459 0.02421 0.00000 0.02954 0.02954 2.86413
R5 2.09986 -0.00996 0.00000 -0.01212 -0.01212 2.08774
R6 2.10055 -0.01169 0.00000 -0.01425 -0.01425 2.08630
R7 2.87218 -0.04740 0.00000 -0.06069 -0.06069 2.81149
R8 2.71002 -0.10742 0.00000 -0.23813 -0.23813 2.47190
A1 1.91862 -0.00414 0.00000 -0.00925 -0.00925 1.90937
A2 1.91862 -0.00368 0.00000 -0.00731 -0.00733 1.91129
A3 1.90266 0.00060 0.00000 0.00068 0.00068 1.90334
A4 1.91824 -0.00507 0.00000 -0.00900 -0.00912 1.90912
A5 1.90273 0.00564 0.00000 0.01118 0.01113 1.91386
A6 1.90273 0.00688 0.00000 0.01414 0.01408 1.91681
A7 1.91216 0.00274 0.00000 0.01165 0.01161 1.92377
A8 1.93794 0.00112 0.00000 0.00461 0.00473 1.94267
A9 1.94743 0.01543 0.00000 0.02446 0.02444 1.97186
A10 1.88410 0.00085 0.00000 0.00101 0.00077 1.88487
A11 1.88514 -0.00785 0.00000 -0.01365 -0.01393 1.87121
A12 1.89522 -0.01307 0.00000 -0.02954 -0.02960 1.86562
A13 2.09710 -0.04776 0.00000 -0.09467 -0.09467 2.00244
D1 1.66932 -0.00240 0.00000 -0.00978 -0.00973 1.65959
D2 -2.53434 0.00110 0.00000 0.00177 0.00176 -2.53258
D3 -0.41743 -0.00417 0.00000 -0.01588 -0.01594 -0.43337
D4 -0.42521 -0.00110 0.00000 -0.00564 -0.00555 -0.43076
D5 1.65431 0.00240 0.00000 0.00592 0.00595 1.66026
D6 -2.51197 -0.00286 0.00000 -0.01173 -0.01175 -2.52372
D7 -2.51933 -0.00241 0.00000 -0.00981 -0.00978 -2.52911
D8 -0.43981 0.00109 0.00000 0.00174 0.00171 -0.43810
D9 1.67710 -0.00418 0.00000 -0.01591 -0.01599 1.66111
D10 0.16221 0.00181 0.00000 0.00674 0.00677 0.16898
D11 -1.94046 -0.00589 0.00000 -0.01371 -0.01343 -1.95389
D12 2.30375 0.00434 0.00000 0.00827 0.00795 2.31170
Item Value Threshold Converged?
Maximum Force 0.107415 0.000450 NO
RMS Force 0.033596 0.000300 NO
Maximum Displacement 0.309137 0.001800 NO
RMS Displacement 0.068393 0.001200 NO
Predicted change in Energy=-4.394574D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.004822 0.012425 -0.005303
2 1 0 -0.357007 0.989394 0.001955
3 1 0 -0.346503 -0.483980 0.841431
4 1 0 -0.351920 -0.475213 -0.854504
5 6 0 1.510674 0.032809 -0.007563
6 1 0 1.895418 -0.061059 1.023797
7 1 0 1.922205 -0.801302 -0.602348
8 8 0 2.073834 1.287515 -0.575051
9 1 0 1.196122 2.233412 -0.789414
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.038535 0.000000
3 H 1.039289 1.695777 0.000000
4 H 1.038947 1.696650 1.695966 0.000000
5 C 1.515634 2.098422 2.106410 2.108234 0.000000
6 H 2.162258 2.687198 2.288739 2.958051 1.104782
7 H 2.175327 2.960841 2.707808 2.311182 1.104023
8 O 2.504252 2.516108 3.317023 3.011576 1.487777
9 H 2.643838 2.141508 3.524708 3.120468 2.356456
6 7 8 9
6 H 0.000000
7 H 1.786903 0.000000
8 O 2.099238 2.094491 0.000000
9 H 3.006883 3.125968 1.308071 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.211605 0.272303 0.010851
2 1 0 0.975364 1.213541 -0.359035
3 1 0 1.951090 -0.155535 -0.580958
4 1 0 1.558283 0.359835 0.986332
5 6 0 -0.030078 -0.596359 -0.017387
6 1 0 -0.053377 -1.199323 -0.942825
7 1 0 -0.054584 -1.289206 0.841816
8 8 0 -1.291297 0.191598 0.026552
9 1 0 -1.135563 1.482237 -0.118532
---------------------------------------------------------------------
Rotational constants (GHZ): 31.9684752 9.0714753 7.7342578
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 79.6989911465 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -153.988017424 A.U. after 13 cycles
Convg = 0.3786D-08 -V/T = 2.0032
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1742205536D-01 E2= -0.5530897795D-01
alpha-beta T2 = 0.1126342630D+00 E2= -0.3473907557D+00
beta-beta T2 = 0.1742205536D-01 E2= -0.5530897795D-01
ANorm= 0.1071204170D+01
E2 = -0.4580087116D+00 EUMP2 = -0.15444602613572D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=6.02D-03 Max=3.32D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.90D-03 Max=1.46D-02
LinEq1: Iter= 2 NonCon= 1 RMS=5.54D-04 Max=4.69D-03
LinEq1: Iter= 3 NonCon= 1 RMS=2.56D-04 Max=2.98D-03
LinEq1: Iter= 4 NonCon= 1 RMS=7.67D-05 Max=6.80D-04
LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=7.06D-05
LinEq1: Iter= 6 NonCon= 1 RMS=4.42D-06 Max=3.83D-05
LinEq1: Iter= 7 NonCon= 1 RMS=1.40D-06 Max=1.25D-05
LinEq1: Iter= 8 NonCon= 1 RMS=2.58D-07 Max=2.63D-06
LinEq1: Iter= 9 NonCon= 1 RMS=5.99D-08 Max=7.16D-07
LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-08 Max=1.06D-07
LinEq1: Iter= 11 NonCon= 1 RMS=3.00D-09 Max=1.68D-08
LinEq1: Iter= 12 NonCon= 1 RMS=4.40D-10 Max=2.43D-09
LinEq1: Iter= 13 NonCon= 0 RMS=6.13D-11 Max=3.19D-10
Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.040565685 -0.006272975 -0.003249160
2 1 -0.016675877 0.038886878 0.003401937
3 1 -0.017465953 -0.020461519 0.032842552
4 1 -0.017914144 -0.017010410 -0.034308165
5 6 0.008678792 0.029712476 -0.002826214
6 1 -0.000153695 0.002779524 -0.005866399
7 1 -0.000389365 0.007418761 0.001953808
8 8 -0.063487557 0.054016880 -0.015238310
9 1 0.066842114 -0.089069615 0.023289951
-------------------------------------------------------------------
Cartesian Forces: Max 0.089069615 RMS 0.032362938
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.113075864 RMS 0.024952825
Search for a local minimum.
Step number 2 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -4.79D-02 DEPred=-4.39D-02 R= 1.09D+00
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01
Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled.
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.10678604 RMS(Int)= 0.05361094
Iteration 2 RMS(Cart)= 0.02957015 RMS(Int)= 0.01874367
Iteration 3 RMS(Cart)= 0.01607586 RMS(Int)= 0.00063701
Iteration 4 RMS(Cart)= 0.00008951 RMS(Int)= 0.00063472
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063472
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.96255 0.04226 0.14339 0.00000 0.14339 2.10594
R2 1.96397 0.04227 0.14704 0.00000 0.14704 2.11101
R3 1.96332 0.04201 0.14575 0.00000 0.14575 2.10907
R4 2.86413 0.01155 0.05909 0.00000 0.05909 2.92322
R5 2.08774 -0.00577 -0.02424 0.00000 -0.02424 2.06349
R6 2.08630 -0.00680 -0.02849 0.00000 -0.02849 2.05781
R7 2.81149 -0.03136 -0.12138 0.00000 -0.12138 2.69011
R8 2.47190 -0.11308 -0.47626 0.00000 -0.47626 1.99564
A1 1.90937 -0.00361 -0.01849 0.00000 -0.01848 1.89089
A2 1.91129 -0.00302 -0.01465 0.00000 -0.01474 1.89655
A3 1.90334 0.00158 0.00135 0.00000 0.00131 1.90465
A4 1.90912 -0.00356 -0.01823 0.00000 -0.01887 1.89025
A5 1.91386 0.00386 0.02225 0.00000 0.02191 1.93577
A6 1.91681 0.00472 0.02815 0.00000 0.02777 1.94458
A7 1.92377 0.00060 0.02321 0.00000 0.02291 1.94668
A8 1.94267 -0.00039 0.00946 0.00000 0.01013 1.95281
A9 1.97186 0.00898 0.04887 0.00000 0.04866 2.02052
A10 1.88487 0.00064 0.00153 0.00000 0.00009 1.88495
A11 1.87121 -0.00322 -0.02786 0.00000 -0.02943 1.84178
A12 1.86562 -0.00717 -0.05919 0.00000 -0.05942 1.80620
A13 2.00244 -0.03100 -0.18934 0.00000 -0.18934 1.81310
D1 1.65959 -0.00130 -0.01946 0.00000 -0.01914 1.64045
D2 -2.53258 -0.00036 0.00353 0.00000 0.00347 -2.52911
D3 -0.43337 -0.00362 -0.03187 0.00000 -0.03221 -0.46558
D4 -0.43076 -0.00018 -0.01110 0.00000 -0.01058 -0.44134
D5 1.66026 0.00076 0.01189 0.00000 0.01203 1.67229
D6 -2.52372 -0.00250 -0.02351 0.00000 -0.02365 -2.54737
D7 -2.52911 -0.00115 -0.01956 0.00000 -0.01936 -2.54847
D8 -0.43810 -0.00021 0.00343 0.00000 0.00325 -0.43485
D9 1.66111 -0.00347 -0.03197 0.00000 -0.03243 1.62868
D10 0.16898 0.00168 0.01355 0.00000 0.01374 0.18272
D11 -1.95389 -0.00247 -0.02686 0.00000 -0.02515 -1.97904
D12 2.31170 0.00186 0.01590 0.00000 0.01400 2.32570
Item Value Threshold Converged?
Maximum Force 0.113076 0.000450 NO
RMS Force 0.024953 0.000300 NO
Maximum Displacement 0.576261 0.001800 NO
RMS Displacement 0.131895 0.001200 NO
Predicted change in Energy=-6.320940D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.018418 0.030866 -0.013626
2 1 0 -0.429661 1.066344 0.010556
3 1 0 -0.387903 -0.515227 0.888136
4 1 0 -0.408888 -0.487403 -0.921674
5 6 0 1.526943 0.099291 -0.022971
6 1 0 1.937555 0.025553 0.986149
7 1 0 1.964901 -0.696585 -0.623454
8 8 0 2.090642 1.282692 -0.578204
9 1 0 1.262827 1.928468 -0.691913
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.114415 0.000000
3 H 1.117100 1.809215 0.000000
4 H 1.116074 1.812075 1.810145 0.000000
5 C 1.546903 2.182800 2.207801 2.213441 0.000000
6 H 2.196681 2.763827 2.389521 3.067361 1.091953
7 H 2.198779 3.040364 2.802407 2.401576 1.088947
8 O 2.516734 2.597186 3.394975 3.082022 1.423544
9 H 2.388002 2.025151 3.345611 2.946838 1.965484
6 7 8 9
6 H 0.000000
7 H 1.764384 0.000000
8 O 2.012718 1.983783 0.000000
9 H 2.625306 2.718178 1.056046 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 -1.239087 -0.213596 0.009671
2 1 0 -1.084847 -1.229267 -0.422236
3 1 0 -2.012583 0.313791 -0.599820
4 1 0 -1.627514 -0.323171 1.050218
5 6 0 0.102292 0.556492 -0.014340
6 1 0 0.196169 1.170155 -0.912653
7 1 0 0.211859 1.208066 0.851254
8 8 0 1.277400 -0.246114 0.023378
9 1 0 0.918486 -1.228035 -0.125776
---------------------------------------------------------------------
Rotational constants (GHZ): 34.6786420 8.9394489 7.8222853
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 80.6094796410 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.053732040 A.U. after 14 cycles
Convg = 0.3769D-08 -V/T = 2.0035
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1659984721D-01 E2= -0.5421777189D-01
alpha-beta T2 = 0.1052302429D+00 E2= -0.3390636480D+00
beta-beta T2 = 0.1659984721D-01 E2= -0.5421777189D-01
ANorm= 0.1066972323D+01
E2 = -0.4474991917D+00 EUMP2 = -0.15450123123141D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.36D-03 Max=2.53D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.80D-03 Max=1.26D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=2.67D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.22D-03
LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=2.20D-04
LinEq1: Iter= 5 NonCon= 1 RMS=5.48D-06 Max=2.96D-05
LinEq1: Iter= 6 NonCon= 1 RMS=1.04D-06 Max=6.47D-06
LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.75D-06
LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-07 Max=8.64D-07
LinEq1: Iter= 9 NonCon= 1 RMS=2.11D-08 Max=1.40D-07
LinEq1: Iter= 10 NonCon= 1 RMS=4.48D-09 Max=2.21D-08
LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-10 Max=3.71D-09
LinEq1: Iter= 12 NonCon= 0 RMS=7.82D-11 Max=3.20D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.000361801 -0.003137547 -0.002428507
2 1 0.001575802 -0.012363063 0.002240619
3 1 0.004548534 0.007711992 -0.013332307
4 1 0.004288080 0.009410692 0.011821846
5 6 0.002593474 -0.005258309 0.004054777
6 1 -0.004124304 -0.004872689 0.005266472
7 1 -0.003189708 -0.009658473 0.002479730
8 8 -0.059583617 0.050024368 -0.015166874
9 1 0.053529936 -0.031856970 0.005064243
-------------------------------------------------------------------
Cartesian Forces: Max 0.059583617 RMS 0.020274416
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.061987051 RMS 0.012968186
Search for a local minimum.
Step number 3 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 3
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00766 0.04534 0.05579 0.05771
Eigenvalues --- 0.05992 0.10819 0.12496 0.14089 0.15974
Eigenvalues --- 0.16000 0.16000 0.17684 0.22622 0.31545
Eigenvalues --- 0.32420 0.32465 0.33429 0.42782 0.47620
Eigenvalues --- 0.476261000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.75634817D-02 EMin= 2.29971969D-03
Quartic linear search produced a step of 0.15127.
Iteration 1 RMS(Cart)= 0.04316556 RMS(Int)= 0.03627714
Iteration 2 RMS(Cart)= 0.02990543 RMS(Int)= 0.00167295
Iteration 3 RMS(Cart)= 0.00128911 RMS(Int)= 0.00074611
Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00074611
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074611
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.10594 -0.01202 0.02169 -0.03131 -0.00962 2.09632
R2 2.11101 -0.01604 0.02224 -0.04003 -0.01778 2.09323
R3 2.10907 -0.01549 0.02205 -0.03880 -0.01675 2.09232
R4 2.92322 -0.01085 0.00894 -0.03696 -0.02802 2.89521
R5 2.06349 0.00365 -0.00367 0.01290 0.00923 2.07273
R6 2.05781 0.00441 -0.00431 0.01558 0.01127 2.06908
R7 2.69011 0.01665 -0.01836 0.06463 0.04626 2.73637
R8 1.99564 -0.06199 -0.07205 -0.33267 -0.40472 1.59092
A1 1.89089 -0.00270 -0.00280 -0.01553 -0.01832 1.87257
A2 1.89655 -0.00221 -0.00223 -0.00900 -0.01138 1.88517
A3 1.90465 0.00397 0.00020 0.02249 0.02261 1.92726
A4 1.89025 -0.00041 -0.00285 0.00045 -0.00247 1.88778
A5 1.93577 0.00015 0.00331 -0.00285 0.00043 1.93620
A6 1.94458 0.00099 0.00420 0.00350 0.00758 1.95216
A7 1.94668 -0.00311 0.00347 -0.03665 -0.03338 1.91329
A8 1.95281 -0.00386 0.00153 -0.03966 -0.03828 1.91453
A9 2.02052 -0.00987 0.00736 -0.04181 -0.03413 1.98639
A10 1.88495 0.00031 0.00001 -0.00643 -0.00943 1.87552
A11 1.84178 0.00940 -0.00445 0.06788 0.06273 1.90451
A12 1.80620 0.00891 -0.00899 0.06952 0.05981 1.86601
A13 1.81310 0.01565 -0.02864 0.11594 0.08730 1.90040
D1 1.64045 0.00089 -0.00290 0.00084 -0.00237 1.63808
D2 -2.52911 -0.00362 0.00052 -0.06125 -0.06049 -2.58960
D3 -0.46558 -0.00185 -0.00487 -0.02963 -0.03454 -0.50012
D4 -0.44134 0.00161 -0.00160 0.00751 0.00566 -0.43568
D5 1.67229 -0.00290 0.00182 -0.05458 -0.05247 1.61982
D6 -2.54737 -0.00113 -0.00358 -0.02296 -0.02652 -2.57389
D7 -2.54847 0.00136 -0.00293 0.00652 0.00334 -2.54513
D8 -0.43485 -0.00316 0.00049 -0.05557 -0.05478 -0.48963
D9 1.62868 -0.00139 -0.00491 -0.02394 -0.02883 1.59985
D10 0.18272 0.00125 0.00208 0.03350 0.03562 0.21835
D11 -1.97904 0.00455 -0.00380 0.05624 0.05436 -1.92468
D12 2.32570 -0.00300 0.00212 0.00924 0.00938 2.33508
Item Value Threshold Converged?
Maximum Force 0.061987 0.000450 NO
RMS Force 0.012968 0.000300 NO
Maximum Displacement 0.232099 0.001800 NO
RMS Displacement 0.060301 0.001200 NO
Predicted change in Energy=-1.924758D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.009261 0.026295 -0.011766
2 1 0 -0.460140 1.038541 0.039880
3 1 0 -0.362124 -0.536883 0.874403
4 1 0 -0.399257 -0.476398 -0.917919
5 6 0 1.519744 0.122186 -0.026288
6 1 0 1.904397 0.029118 0.996666
7 1 0 1.935820 -0.705273 -0.610261
8 8 0 2.023172 1.346689 -0.612746
9 1 0 1.385649 1.889726 -0.698970
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.109325 0.000000
3 H 1.107690 1.785496 0.000000
4 H 1.107209 1.793356 1.793727 0.000000
5 C 1.532077 2.182665 2.187931 2.199062 0.000000
6 H 2.163107 2.743249 2.339321 3.037763 1.096839
7 H 2.162575 3.033842 2.741009 2.366352 1.094912
8 O 2.497078 2.586061 3.383651 3.047119 1.448026
9 H 2.427014 2.162719 3.379148 2.971930 1.895964
6 7 8 9
6 H 0.000000
7 H 1.767069 0.000000
8 O 2.083341 2.053822 0.000000
9 H 2.570242 2.654162 0.841878 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 -1.220840 -0.237118 0.008704
2 1 0 -1.068425 -1.232635 -0.456394
3 1 0 -2.013237 0.278223 -0.568797
4 1 0 -1.592115 -0.394215 1.039910
5 6 0 0.082664 0.567696 -0.011619
6 1 0 0.108529 1.204488 -0.904303
7 1 0 0.123734 1.225672 0.862574
8 8 0 1.276164 -0.251604 0.021298
9 1 0 1.061257 -1.052173 -0.125883
---------------------------------------------------------------------
Rotational constants (GHZ): 34.5439256 9.0315822 7.8793770
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5614310492 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.051599044 A.U. after 12 cycles
Convg = 0.4866D-08 -V/T = 2.0008
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1584279458D-01 E2= -0.5299382350D-01
alpha-beta T2 = 0.1000169463D+00 E2= -0.3313085771D+00
beta-beta T2 = 0.1584279458D-01 E2= -0.5299382350D-01
ANorm= 0.1063815085D+01
E2 = -0.4372962241D+00 EUMP2 = -0.15448889526780D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=2.52D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.51D-02
LinEq1: Iter= 2 NonCon= 1 RMS=2.99D-04 Max=2.28D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-04 Max=9.95D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=9.67D-05
LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-06 Max=2.69D-05
LinEq1: Iter= 6 NonCon= 1 RMS=6.50D-07 Max=2.81D-06
LinEq1: Iter= 7 NonCon= 1 RMS=1.32D-07 Max=7.43D-07
LinEq1: Iter= 8 NonCon= 1 RMS=3.68D-08 Max=1.94D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=6.16D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.19D-08
LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-10 Max=1.27D-09
LinEq1: Iter= 12 NonCon= 0 RMS=3.77D-11 Max=2.52D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 -0.007651328 0.001324980 -0.002341627
2 1 0.002665900 -0.008813825 0.001570657
3 1 0.003070952 0.004013439 -0.008677730
4 1 0.002877638 0.006362125 0.007343696
5 6 0.002405219 0.006620592 -0.002845954
6 1 0.001131501 0.003005394 -0.000954227
7 1 0.001323218 0.000947900 0.001640368
8 8 0.146786844 -0.142412920 0.023170705
9 1 -0.152609944 0.128952316 -0.018905889
-------------------------------------------------------------------
Cartesian Forces: Max 0.152609944 RMS 0.055468201
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.200680238 RMS 0.035181193
Search for a local minimum.
Step number 4 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 2 4 3
DE= 1.23D-02 DEPred=-1.92D-02 R=-6.41D-01
Trust test=-6.41D-01 RLast= 4.52D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00763 0.04730 0.05689 0.05864
Eigenvalues --- 0.05981 0.11610 0.13956 0.15899 0.15998
Eigenvalues --- 0.16000 0.17144 0.22109 0.31213 0.32019
Eigenvalues --- 0.32447 0.32482 0.39341 0.47576 0.47621
Eigenvalues --- 0.646991000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.52165153D-02 EMin= 2.30397868D-03
Quartic linear search produced a step of -0.55698.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.388
Iteration 1 RMS(Cart)= 0.03399064 RMS(Int)= 0.00638047
Iteration 2 RMS(Cart)= 0.00538727 RMS(Int)= 0.00038540
Iteration 3 RMS(Cart)= 0.00003139 RMS(Int)= 0.00038401
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038401
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.09632 -0.00905 0.00536 -0.01125 -0.00590 2.09042
R2 2.09323 -0.00996 0.00990 -0.01409 -0.00418 2.08905
R3 2.09232 -0.00991 0.00933 -0.01372 -0.00439 2.08793
R4 2.89521 -0.00116 0.01560 -0.01112 0.00448 2.89969
R5 2.07273 -0.00075 -0.00514 0.00295 -0.00219 2.07054
R6 2.06908 -0.00109 -0.00628 0.00348 -0.00280 2.06629
R7 2.73637 -0.01513 -0.02577 0.00743 -0.01834 2.71803
R8 1.59092 0.20068 0.22542 0.01114 0.23656 1.82748
A1 1.87257 -0.00089 0.01020 -0.01106 -0.00086 1.87171
A2 1.88517 -0.00091 0.00634 -0.00468 0.00173 1.88691
A3 1.92726 0.00144 -0.01259 0.01050 -0.00206 1.92520
A4 1.88778 -0.00013 0.00138 -0.00051 0.00087 1.88865
A5 1.93620 -0.00017 -0.00024 -0.00030 -0.00054 1.93566
A6 1.95216 0.00055 -0.00422 0.00507 0.00089 1.95305
A7 1.91329 0.00291 0.01859 -0.01303 0.00565 1.91894
A8 1.91453 0.00235 0.02132 -0.01928 0.00217 1.91670
A9 1.98639 -0.00413 0.01901 -0.01314 0.00568 1.99208
A10 1.87552 -0.00095 0.00525 -0.01093 -0.00411 1.87141
A11 1.90451 -0.00008 -0.03494 0.03188 -0.00279 1.90172
A12 1.86601 -0.00005 -0.03331 0.02538 -0.00755 1.85846
A13 1.90040 -0.00220 -0.04862 0.03035 -0.01828 1.88212
D1 1.63808 -0.00224 0.00132 -0.04979 -0.04828 1.58980
D2 -2.58960 -0.00028 0.03369 -0.08221 -0.04863 -2.63824
D3 -0.50012 -0.00142 0.01924 -0.07221 -0.05297 -0.55309
D4 -0.43568 -0.00195 -0.00315 -0.04257 -0.04556 -0.48124
D5 1.61982 0.00001 0.02922 -0.07499 -0.04591 1.57391
D6 -2.57389 -0.00113 0.01477 -0.06499 -0.05025 -2.62413
D7 -2.54513 -0.00204 -0.00186 -0.04519 -0.04690 -2.59203
D8 -0.48963 -0.00009 0.03051 -0.07760 -0.04725 -0.53688
D9 1.59985 -0.00122 0.01606 -0.06760 -0.05159 1.54826
D10 0.21835 0.00077 -0.01984 0.08621 0.06635 0.28470
D11 -1.92468 -0.00007 -0.03028 0.08840 0.05713 -1.86755
D12 2.33508 0.00111 -0.00522 0.07154 0.06731 2.40239
Item Value Threshold Converged?
Maximum Force 0.200680 0.000450 NO
RMS Force 0.035181 0.000300 NO
Maximum Displacement 0.112738 0.001800 NO
RMS Displacement 0.038105 0.001200 NO
Predicted change in Energy=-1.781397D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.005697 0.027553 -0.014729
2 1 0 -0.444965 1.040148 0.058646
3 1 0 -0.364817 -0.549361 0.857212
4 1 0 -0.397074 -0.451107 -0.930414
5 6 0 1.526458 0.111052 -0.022617
6 1 0 1.909881 0.041414 1.001421
7 1 0 1.940824 -0.732445 -0.581552
8 8 0 2.047399 1.302837 -0.636648
9 1 0 1.325991 1.943909 -0.698318
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.106204 0.000000
3 H 1.105477 1.780637 0.000000
4 H 1.104885 1.790076 1.790614 0.000000
5 C 1.534449 2.180902 2.187959 2.200022 0.000000
6 H 2.168454 2.726095 2.354583 3.049034 1.095681
7 H 2.165139 3.040383 2.723884 2.380467 1.093432
8 O 2.495663 2.600830 3.388368 3.022924 1.438320
9 H 2.431687 2.127454 3.390412 2.959548 1.963701
6 7 8 9
6 H 0.000000
7 H 1.762277 0.000000
8 O 2.072045 2.038815 0.000000
9 H 2.617160 2.748549 0.967060 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 -1.221172 -0.232445 0.012958
2 1 0 -1.084313 -1.213218 -0.480034
3 1 0 -2.021817 0.299716 -0.532801
4 1 0 -1.568601 -0.412866 1.046162
5 6 0 0.088147 0.567043 -0.019230
6 1 0 0.122963 1.191221 -0.919066
7 1 0 0.133793 1.238503 0.842543
8 8 0 1.274383 -0.244696 0.032639
9 1 0 1.021069 -1.153376 -0.180287
---------------------------------------------------------------------
Rotational constants (GHZ): 34.2318465 9.0514191 7.8820227
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 80.9985166007 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.067576674 A.U. after 13 cycles
Convg = 0.1931D-08 -V/T = 2.0027
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1626672245D-01 E2= -0.5372701080D-01
alpha-beta T2 = 0.1025770788D+00 E2= -0.3355652205D+00
beta-beta T2 = 0.1626672245D-01 E2= -0.5372701080D-01
ANorm= 0.1065415658D+01
E2 = -0.4430192421D+00 EUMP2 = -0.15451059591575D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-03 Max=2.71D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.76D-03 Max=1.45D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=2.11D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=9.74D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.56D-05 Max=1.36D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.64D-06 Max=3.19D-05
LinEq1: Iter= 6 NonCon= 1 RMS=8.57D-07 Max=3.88D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.57D-07 Max=1.44D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.46D-08 Max=4.49D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-08 Max=7.08D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.87D-09 Max=1.66D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-10 Max=2.09D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.91D-11 Max=2.72D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 -0.003855781 -0.000253263 -0.001606796
2 1 0.001966278 -0.006810308 0.001449395
3 1 0.002620662 0.003157156 -0.007376312
4 1 0.002695585 0.005569388 0.006088574
5 6 -0.001503423 0.002367378 -0.000225861
6 1 0.000038409 0.002013636 0.001131552
7 1 0.001040155 -0.000553546 0.000818601
8 8 -0.001371299 -0.007448857 -0.001778121
9 1 -0.001630586 0.001958416 0.001498968
-------------------------------------------------------------------
Cartesian Forces: Max 0.007448857 RMS 0.003339108
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.008413592 RMS 0.002857092
Search for a local minimum.
Step number 5 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 4 3 5
DE= -9.36D-03 DEPred=-1.78D-02 R= 5.26D-01
SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.2426D-01 1.0932D+00
Trust test= 5.26D-01 RLast= 3.64D-01 DXMaxT set to 4.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00225 0.00716 0.04676 0.05684 0.05883
Eigenvalues --- 0.06035 0.12074 0.13983 0.15923 0.15999
Eigenvalues --- 0.16000 0.17926 0.22153 0.30789 0.32405
Eigenvalues --- 0.32467 0.33667 0.39183 0.42582 0.47598
Eigenvalues --- 0.476231000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.28299669D-03 EMin= 2.24961284D-03
Quartic linear search produced a step of 0.05701.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.921
Iteration 1 RMS(Cart)= 0.05065688 RMS(Int)= 0.00323188
Iteration 2 RMS(Cart)= 0.00370069 RMS(Int)= 0.00004887
Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00004456
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004456
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.09042 -0.00692 -0.00088 -0.01684 -0.01772 2.07270
R2 2.08905 -0.00832 -0.00125 -0.01965 -0.02091 2.06814
R3 2.08793 -0.00841 -0.00121 -0.01985 -0.02105 2.06688
R4 2.89969 -0.00352 -0.00134 -0.01123 -0.01257 2.88712
R5 2.07054 0.00094 0.00040 0.00306 0.00347 2.07400
R6 2.06629 0.00040 0.00048 0.00145 0.00194 2.06822
R7 2.71803 -0.00552 0.00159 -0.01693 -0.01534 2.70269
R8 1.82748 0.00242 -0.00959 0.00229 -0.00730 1.82018
A1 1.87171 -0.00068 -0.00109 -0.00443 -0.00552 1.86619
A2 1.88691 -0.00062 -0.00055 -0.00325 -0.00381 1.88310
A3 1.92520 0.00114 0.00117 0.00613 0.00730 1.93250
A4 1.88865 0.00003 -0.00009 0.00099 0.00090 1.88955
A5 1.93566 -0.00001 -0.00001 -0.00031 -0.00031 1.93535
A6 1.95305 0.00008 0.00048 0.00049 0.00096 1.95401
A7 1.91894 0.00099 -0.00158 0.00906 0.00748 1.92642
A8 1.91670 0.00113 -0.00206 0.00439 0.00221 1.91891
A9 1.99208 -0.00282 -0.00162 -0.01388 -0.01551 1.97657
A10 1.87141 -0.00021 -0.00077 0.00542 0.00450 1.87591
A11 1.90172 0.00105 0.00342 0.00555 0.00899 1.91071
A12 1.85846 -0.00004 0.00298 -0.00997 -0.00709 1.85138
A13 1.88212 -0.00067 0.00394 -0.00451 -0.00057 1.88155
D1 1.58980 -0.00155 -0.00289 -0.10826 -0.11119 1.47861
D2 -2.63824 -0.00053 -0.00622 -0.09359 -0.09980 -2.73804
D3 -0.55309 -0.00165 -0.00499 -0.11248 -0.11745 -0.67055
D4 -0.48124 -0.00142 -0.00227 -0.10647 -0.10878 -0.59002
D5 1.57391 -0.00041 -0.00561 -0.09180 -0.09740 1.47651
D6 -2.62413 -0.00153 -0.00438 -0.11070 -0.11505 -2.73918
D7 -2.59203 -0.00150 -0.00248 -0.10786 -0.11037 -2.70240
D8 -0.53688 -0.00049 -0.00582 -0.09319 -0.09899 -0.63587
D9 1.54826 -0.00161 -0.00458 -0.11208 -0.11664 1.43162
D10 0.28470 0.00111 0.00581 0.16862 0.17437 0.45908
D11 -1.86755 0.00101 0.00636 0.16239 0.16882 -1.69873
D12 2.40239 0.00076 0.00437 0.15853 0.16289 2.56528
Item Value Threshold Converged?
Maximum Force 0.008414 0.000450 NO
RMS Force 0.002857 0.000300 NO
Maximum Displacement 0.131689 0.001800 NO
RMS Displacement 0.050689 0.001200 NO
Predicted change in Energy=-1.576281D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003592 0.027823 -0.017656
2 1 0 -0.447097 1.023093 0.107904
3 1 0 -0.359013 -0.586742 0.815247
4 1 0 -0.391213 -0.397929 -0.947582
5 6 0 1.521876 0.112114 -0.020232
6 1 0 1.906848 0.102605 1.007506
7 1 0 1.942881 -0.755919 -0.537061
8 8 0 2.022540 1.262802 -0.706335
9 1 0 1.344771 1.946154 -0.668792
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.096825 0.000000
3 H 1.094413 1.760586 0.000000
4 H 1.093744 1.771010 1.773204 0.000000
5 C 1.527798 2.173284 2.173515 2.186329 0.000000
6 H 2.169408 2.682842 2.376192 3.058429 1.097515
7 H 2.161664 3.048419 2.675083 2.396806 1.094457
8 O 2.470762 2.611428 3.377546 2.939801 1.430204
9 H 2.433528 2.160113 3.394232 2.930203 1.953382
6 7 8 9
6 H 0.000000
7 H 1.767498 0.000000
8 O 2.072847 2.027371 0.000000
9 H 2.554326 2.770612 0.963198 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 -1.211225 -0.232304 0.018507
2 1 0 -1.111452 -1.168764 -0.543732
3 1 0 -2.031962 0.328385 -0.439489
4 1 0 -1.498372 -0.484568 1.043292
5 6 0 0.089042 0.568412 -0.029733
6 1 0 0.130167 1.175724 -0.942980
7 1 0 0.137784 1.252976 0.822812
8 8 0 1.259249 -0.249777 0.051914
9 1 0 1.032947 -1.122184 -0.287857
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1778844 9.2032206 8.0087096
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.4411649442 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.070338532 A.U. after 11 cycles
Convg = 0.5701D-08 -V/T = 2.0022
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1621471298D-01 E2= -0.5373864689D-01
alpha-beta T2 = 0.1018581130D+00 E2= -0.3348897778D+00
beta-beta T2 = 0.1621471298D-01 E2= -0.5373864689D-01
ANorm= 0.1065029361D+01
E2 = -0.4423670715D+00 EUMP2 = -0.15451270560343D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.23D-03 Max=2.59D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=1.27D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=2.04D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=8.90D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.51D-05 Max=1.36D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-06 Max=2.91D-05
LinEq1: Iter= 6 NonCon= 1 RMS=8.99D-07 Max=3.95D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.77D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-08 Max=5.88D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=7.64D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.75D-09 Max=1.66D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-10 Max=1.73D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.77D-11 Max=2.82D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 -0.000488537 -0.000591110 -0.000231905
2 1 0.000679163 -0.000627127 0.001563111
3 1 0.000400982 -0.001103181 -0.001449377
4 1 0.000895203 0.002039366 -0.000100966
5 6 -0.001263053 0.001028263 0.000256379
6 1 -0.000829905 0.001053955 0.000821825
7 1 0.000812936 0.000229486 0.001734109
8 8 0.003850758 -0.007313974 -0.005007529
9 1 -0.004057546 0.005284322 0.002414353
-------------------------------------------------------------------
Cartesian Forces: Max 0.007313974 RMS 0.002471448
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006698285 RMS 0.001483873
Search for a local minimum.
Step number 6 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 5 6
DE= -2.11D-03 DEPred=-1.58D-03 R= 1.34D+00
SS= 1.41D+00 RLast= 4.40D-01 DXNew= 7.1352D-01 1.3211D+00
Trust test= 1.34D+00 RLast= 4.40D-01 DXMaxT set to 7.14D-01
Use linear search instead of GDIIS.
Linear search step of 0.750 exceeds DXMaxT= 0.714 but not scaled.
Quartic linear search produced a step of 1.70331.
Iteration 1 RMS(Cart)= 0.08293511 RMS(Int)= 0.02737397
Iteration 2 RMS(Cart)= 0.02329716 RMS(Int)= 0.00113287
Iteration 3 RMS(Cart)= 0.00100423 RMS(Int)= 0.00013821
Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00013820
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013820
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.07270 -0.00066 -0.03019 0.00000 -0.03019 2.04251
R2 2.06814 -0.00061 -0.03561 0.00000 -0.03561 2.03253
R3 2.06688 -0.00103 -0.03586 0.00000 -0.03586 2.03102
R4 2.88712 -0.00147 -0.02141 0.00000 -0.02141 2.86571
R5 2.07400 0.00047 0.00590 0.00000 0.00590 2.07991
R6 2.06822 -0.00069 0.00330 0.00000 0.00330 2.07153
R7 2.70269 -0.00046 -0.02612 0.00000 -0.02612 2.67657
R8 1.82018 0.00670 -0.01243 0.00000 -0.01243 1.80775
A1 1.86619 0.00030 -0.00940 0.00000 -0.00939 1.85679
A2 1.88310 0.00053 -0.00649 0.00000 -0.00653 1.87657
A3 1.93250 -0.00045 0.01243 0.00000 0.01242 1.94492
A4 1.88955 0.00044 0.00153 0.00000 0.00153 1.89108
A5 1.93535 0.00012 -0.00054 0.00000 -0.00053 1.93481
A6 1.95401 -0.00087 0.00164 0.00000 0.00162 1.95562
A7 1.92642 -0.00042 0.01274 0.00000 0.01280 1.93922
A8 1.91891 0.00060 0.00377 0.00000 0.00328 1.92219
A9 1.97657 -0.00027 -0.02641 0.00000 -0.02652 1.95005
A10 1.87591 -0.00014 0.00766 0.00000 0.00756 1.88347
A11 1.91071 0.00109 0.01532 0.00000 0.01553 1.92623
A12 1.85138 -0.00086 -0.01207 0.00000 -0.01237 1.83901
A13 1.88155 -0.00072 -0.00097 0.00000 -0.00097 1.88058
D1 1.47861 -0.00067 -0.18939 0.00000 -0.18948 1.28913
D2 -2.73804 -0.00073 -0.16999 0.00000 -0.17001 -2.90805
D3 -0.67055 -0.00158 -0.20006 0.00000 -0.19999 -0.87054
D4 -0.59002 -0.00084 -0.18529 0.00000 -0.18537 -0.77539
D5 1.47651 -0.00090 -0.16590 0.00000 -0.16590 1.31061
D6 -2.73918 -0.00175 -0.19597 0.00000 -0.19588 -2.93506
D7 -2.70240 -0.00089 -0.18800 0.00000 -0.18807 -2.89047
D8 -0.63587 -0.00095 -0.16861 0.00000 -0.16860 -0.80447
D9 1.43162 -0.00180 -0.19867 0.00000 -0.19858 1.23304
D10 0.45908 0.00134 0.29701 0.00000 0.29671 0.75579
D11 -1.69873 0.00126 0.28755 0.00000 0.28754 -1.41119
D12 2.56528 0.00135 0.27745 0.00000 0.27777 2.84304
Item Value Threshold Converged?
Maximum Force 0.006698 0.000450 NO
RMS Force 0.001484 0.000300 NO
Maximum Displacement 0.202956 0.001800 NO
RMS Displacement 0.087800 0.001200 NO
Predicted change in Energy=-2.326662D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.004225 0.024559 -0.019969
2 1 0 -0.460190 0.980438 0.195965
3 1 0 -0.347735 -0.654173 0.740408
4 1 0 -0.385031 -0.308733 -0.968141
5 6 0 1.509300 0.118912 -0.015707
6 1 0 1.897946 0.209165 1.010068
7 1 0 1.944779 -0.782055 -0.463234
8 8 0 1.969884 1.194620 -0.813735
9 1 0 1.413272 1.951268 -0.632656
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.080850 0.000000
3 H 1.075569 1.726562 0.000000
4 H 1.074768 1.738606 1.743519 0.000000
5 C 1.516470 2.160076 2.148942 2.162984 0.000000
6 H 2.171016 2.611213 2.420982 3.064884 1.100639
7 H 2.155395 3.053654 2.592437 2.430428 1.096204
8 O 2.428212 2.640195 3.347350 2.798131 1.416380
9 H 2.469188 2.266933 3.431438 2.907584 1.935814
6 7 8 9
6 H 0.000000
7 H 1.776325 0.000000
8 O 2.074260 2.007667 0.000000
9 H 2.443026 2.789670 0.956620 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 -1.195732 -0.233187 0.024075
2 1 0 -1.169737 -1.077534 -0.650194
3 1 0 -2.037357 0.366853 -0.273363
4 1 0 -1.383430 -0.613449 1.011646
5 6 0 0.089561 0.568866 -0.042361
6 1 0 0.141991 1.157397 -0.970956
7 1 0 0.143491 1.265796 0.802058
8 8 0 1.231663 -0.259663 0.081237
9 1 0 1.088765 -1.035837 -0.459371
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1428681 9.4480606 8.2321444
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 82.1913860242 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.073261927 A.U. after 12 cycles
Convg = 0.9803D-08 -V/T = 2.0014
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1611850584D-01 E2= -0.5374671902D-01
alpha-beta T2 = 0.1006595679D+00 E2= -0.3337522463D+00
beta-beta T2 = 0.1611850584D-01 E2= -0.5374671902D-01
ANorm= 0.1064376146D+01
E2 = -0.4412456843D+00 EUMP2 = -0.15451450761163D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=2.45D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.70D-03 Max=9.67D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=2.24D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=7.78D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-05 Max=1.42D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.60D-06 Max=2.49D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=3.74D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-07 Max=1.94D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.31D-08 Max=6.60D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-08 Max=9.23D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-09 Max=1.60D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-10 Max=1.91D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.58D-11 Max=2.74D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.005404580 -0.000248889 0.003886258
2 1 -0.002115903 0.010374096 0.003012283
3 1 -0.003977986 -0.010192103 0.008490161
4 1 -0.002088420 -0.003144908 -0.012239395
5 6 -0.000528951 -0.002755097 0.000507014
6 1 -0.001765584 -0.000505247 -0.000097370
7 1 0.000161742 0.001369991 0.003044390
8 8 0.012293089 -0.006670886 -0.011058055
9 1 -0.007382568 0.011773042 0.004454713
-------------------------------------------------------------------
Cartesian Forces: Max 0.012293089 RMS 0.006309668
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.014450798 RMS 0.005059336
Search for a local minimum.
Step number 7 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
Use linear search instead of GDIIS.
Eigenvalues --- 0.00164 0.00456 0.04879 0.05622 0.05814
Eigenvalues --- 0.06136 0.11850 0.13765 0.15935 0.15996
Eigenvalues --- 0.16245 0.17841 0.22764 0.32160 0.32466
Eigenvalues --- 0.32629 0.34170 0.39450 0.47439 0.47600
Eigenvalues --- 0.520921000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.06019991D-03 EMin= 1.64295810D-03
Quartic linear search produced a step of 0.06138.
Iteration 1 RMS(Cart)= 0.05746705 RMS(Int)= 0.01581082
Iteration 2 RMS(Cart)= 0.01369380 RMS(Int)= 0.00038894
Iteration 3 RMS(Cart)= 0.00032681 RMS(Int)= 0.00005910
Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005910
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.04251 0.01067 -0.00185 0.01608 0.01423 2.05674
R2 2.03253 0.01370 -0.00219 0.02019 0.01800 2.05053
R3 2.03102 0.01251 -0.00220 0.01819 0.01599 2.04700
R4 2.86571 0.00296 -0.00131 0.00422 0.00290 2.86862
R5 2.07991 -0.00076 0.00036 -0.00091 -0.00055 2.07936
R6 2.07153 -0.00230 0.00020 -0.00536 -0.00516 2.06637
R7 2.67657 0.00919 -0.00160 0.02076 0.01915 2.69572
R8 1.80775 0.01445 -0.00076 0.02876 0.02800 1.83575
A1 1.85679 0.00176 -0.00058 0.01141 0.01086 1.86765
A2 1.87657 0.00271 -0.00040 0.00808 0.00750 1.88407
A3 1.94492 -0.00297 0.00076 -0.01261 -0.01192 1.93300
A4 1.89108 0.00114 0.00009 0.00525 0.00537 1.89644
A5 1.93481 0.00089 -0.00003 0.00648 0.00647 1.94129
A6 1.95562 -0.00314 0.00010 -0.01673 -0.01671 1.93891
A7 1.93922 -0.00261 0.00079 -0.01141 -0.01075 1.92847
A8 1.92219 -0.00023 0.00020 -0.00234 -0.00219 1.92000
A9 1.95005 0.00445 -0.00163 0.01554 0.01389 1.96393
A10 1.88347 -0.00007 0.00046 -0.00983 -0.00943 1.87404
A11 1.92623 0.00011 0.00095 0.01369 0.01465 1.94089
A12 1.83901 -0.00172 -0.00076 -0.00619 -0.00694 1.83207
A13 1.88058 -0.00071 -0.00006 -0.00399 -0.00405 1.87653
D1 1.28913 0.00092 -0.01163 -0.06588 -0.07761 1.21153
D2 -2.90805 -0.00098 -0.01043 -0.08698 -0.09744 -3.00549
D3 -0.87054 -0.00054 -0.01227 -0.08662 -0.09894 -0.96947
D4 -0.77539 0.00005 -0.01138 -0.07626 -0.08768 -0.86308
D5 1.31061 -0.00186 -0.01018 -0.09736 -0.10752 1.20309
D6 -2.93506 -0.00141 -0.01202 -0.09701 -0.10901 -3.04407
D7 -2.89047 0.00013 -0.01154 -0.07599 -0.08752 -2.97799
D8 -0.80447 -0.00177 -0.01035 -0.09709 -0.10736 -0.91183
D9 1.23304 -0.00133 -0.01219 -0.09673 -0.10885 1.12419
D10 0.75579 0.00075 0.01821 0.23016 0.24846 1.00425
D11 -1.41119 0.00086 0.01765 0.22372 0.24125 -1.16993
D12 2.84304 0.00183 0.01705 0.23197 0.24904 3.09209
Item Value Threshold Converged?
Maximum Force 0.014451 0.000450 NO
RMS Force 0.005059 0.000300 NO
Maximum Displacement 0.223629 0.001800 NO
RMS Displacement 0.066838 0.001200 NO
Predicted change in Energy=-1.923046D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.020654 0.005795 -0.012897
2 1 0 -0.485053 0.955474 0.245972
3 1 0 -0.348623 -0.719394 0.724647
4 1 0 -0.394193 -0.294663 -0.984276
5 6 0 1.492031 0.132247 -0.024537
6 1 0 1.874731 0.272734 0.997507
7 1 0 1.941021 -0.783749 -0.418299
8 8 0 1.947129 1.168487 -0.892891
9 1 0 1.531611 1.997070 -0.602225
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088380 0.000000
3 H 1.085096 1.747262 0.000000
4 H 1.083228 1.756306 1.761502 0.000000
5 C 1.518006 2.158644 2.162077 2.158979 0.000000
6 H 2.164408 2.568954 2.449914 3.065521 1.100350
7 H 2.153114 3.058102 2.559871 2.452093 1.093475
8 O 2.449166 2.694048 3.383933 2.762417 1.426516
9 H 2.592684 2.423076 3.560203 3.017735 1.952654
6 7 8 9
6 H 0.000000
7 H 1.767783 0.000000
8 O 2.093136 2.009105 0.000000
9 H 2.377017 2.816807 0.971438 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.208015 -0.239720 -0.024222
2 1 0 1.205111 -1.042520 0.710676
3 1 0 2.069921 0.383673 0.190097
4 1 0 1.336739 -0.684188 -1.003641
5 6 0 -0.080244 0.560003 0.047710
6 1 0 -0.121612 1.140593 0.981506
7 1 0 -0.125742 1.271451 -0.781422
8 8 0 -1.239800 -0.256972 -0.103707
9 1 0 -1.212640 -0.934925 0.591514
---------------------------------------------------------------------
Rotational constants (GHZ): 34.3295362 9.2322765 8.1331821
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.6819093997 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.073965000 A.U. after 13 cycles
Convg = 0.8327D-08 -V/T = 2.0020
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1623956968D-01 E2= -0.5385332225D-01
alpha-beta T2 = 0.1016447301D+00 E2= -0.3348910365D+00
beta-beta T2 = 0.1623956968D-01 E2= -0.5385332225D-01
ANorm= 0.1064952520D+01
E2 = -0.4425976810D+00 EUMP2 = -0.15451656268118D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.30D-03 Max=2.73D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=9.25D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=2.87D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=9.18D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-05 Max=1.79D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.86D-06 Max=2.63D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-07 Max=4.28D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.83D-07 Max=1.56D-06
LinEq1: Iter= 8 NonCon= 1 RMS=6.87D-08 Max=3.76D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=4.74D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-09 Max=1.33D-08
LinEq1: Iter= 11 NonCon= 1 RMS=2.41D-10 Max=1.65D-09
LinEq1: Iter= 12 NonCon= 0 RMS=3.94D-11 Max=2.07D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.002179996 0.002384767 0.001465407
2 1 -0.001379206 0.004699416 0.001482160
3 1 -0.001076592 -0.005464286 0.003779107
4 1 -0.001129805 -0.001106731 -0.006167236
5 6 0.000537801 -0.001725578 -0.000071581
6 1 -0.000313996 0.001083943 -0.000614541
7 1 0.000685592 0.000713236 0.000945434
8 8 0.000550616 -0.000417876 -0.001911197
9 1 -0.000054405 -0.000166892 0.001092447
-------------------------------------------------------------------
Cartesian Forces: Max 0.006167236 RMS 0.002250565
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.006545950 RMS 0.001931544
Search for a local minimum.
Step number 8 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 7 8
DE= -2.06D-03 DEPred=-1.92D-03 R= 1.07D+00
SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.2000D+00 1.5668D+00
Trust test= 1.07D+00 RLast= 5.22D-01 DXMaxT set to 1.20D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00217 0.00430 0.04831 0.05732 0.05821
Eigenvalues --- 0.06195 0.11940 0.13747 0.15628 0.15938
Eigenvalues --- 0.16197 0.17840 0.23087 0.30327 0.32421
Eigenvalues --- 0.32468 0.34673 0.37040 0.42166 0.47571
Eigenvalues --- 0.476241000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-5.18923519D-04 EMin= 2.17139934D-03
Quartic linear search produced a step of 0.46686.
Iteration 1 RMS(Cart)= 0.05424199 RMS(Int)= 0.00244555
Iteration 2 RMS(Cart)= 0.00250999 RMS(Int)= 0.00004357
Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00004313
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004313
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05674 0.00504 0.00664 0.00680 0.01345 2.07019
R2 2.05053 0.00655 0.00841 0.00867 0.01708 2.06761
R3 2.04700 0.00623 0.00746 0.00842 0.01588 2.06289
R4 2.86862 0.00136 0.00136 0.00060 0.00196 2.87058
R5 2.07936 -0.00054 -0.00026 -0.00093 -0.00119 2.07817
R6 2.06637 -0.00066 -0.00241 -0.00022 -0.00262 2.06374
R7 2.69572 0.00023 0.00894 -0.00939 -0.00045 2.69528
R8 1.83575 0.00021 0.01307 -0.01438 -0.00131 1.83444
A1 1.86765 0.00115 0.00507 0.00893 0.01402 1.88167
A2 1.88407 0.00090 0.00350 0.00152 0.00489 1.88896
A3 1.93300 -0.00067 -0.00557 0.00367 -0.00195 1.93105
A4 1.89644 0.00089 0.00251 0.00290 0.00533 1.90177
A5 1.94129 -0.00072 0.00302 -0.00791 -0.00492 1.93637
A6 1.93891 -0.00140 -0.00780 -0.00822 -0.01613 1.92278
A7 1.92847 -0.00007 -0.00502 0.00163 -0.00347 1.92500
A8 1.92000 0.00101 -0.00102 0.01347 0.01245 1.93245
A9 1.96393 -0.00004 0.00648 -0.01275 -0.00629 1.95765
A10 1.87404 -0.00019 -0.00440 0.00373 -0.00070 1.87334
A11 1.94089 -0.00021 0.00684 -0.00611 0.00071 1.94160
A12 1.83207 -0.00050 -0.00324 0.00117 -0.00204 1.83004
A13 1.87653 -0.00167 -0.00189 -0.00846 -0.01035 1.86618
D1 1.21153 -0.00045 -0.03623 -0.07270 -0.10899 1.10254
D2 -3.00549 -0.00009 -0.04549 -0.05872 -0.10424 -3.10973
D3 -0.96947 -0.00008 -0.04619 -0.05641 -0.10264 -1.07211
D4 -0.86308 -0.00099 -0.04094 -0.08116 -0.12209 -0.98516
D5 1.20309 -0.00064 -0.05020 -0.06719 -0.11734 1.08575
D6 -3.04407 -0.00063 -0.05089 -0.06487 -0.11574 3.12337
D7 -2.97799 -0.00067 -0.04086 -0.07377 -0.11463 -3.09263
D8 -0.91183 -0.00032 -0.05012 -0.05980 -0.10988 -1.02171
D9 1.12419 -0.00031 -0.05082 -0.05748 -0.10829 1.01591
D10 1.00425 -0.00004 0.11600 0.02099 0.13703 1.14128
D11 -1.16993 0.00024 0.11263 0.03320 0.14578 -1.02416
D12 3.09209 0.00085 0.11627 0.03111 0.14740 -3.04370
Item Value Threshold Converged?
Maximum Force 0.006546 0.000450 NO
RMS Force 0.001932 0.000300 NO
Maximum Displacement 0.122825 0.001800 NO
RMS Displacement 0.055015 0.001200 NO
Predicted change in Energy=-5.528791D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.030260 0.001378 -0.007172
2 1 0 -0.499709 0.938670 0.310968
3 1 0 -0.344087 -0.782978 0.688116
4 1 0 -0.397053 -0.242433 -1.006014
5 6 0 1.482458 0.138839 -0.023863
6 1 0 1.858847 0.335032 0.990646
7 1 0 1.950540 -0.784511 -0.371681
8 8 0 1.921777 1.139298 -0.940571
9 1 0 1.595487 1.990705 -0.607429
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095496 0.000000
3 H 1.094133 1.769330 0.000000
4 H 1.091634 1.772000 1.779064 0.000000
5 C 1.519043 2.163522 2.166317 2.154658 0.000000
6 H 2.162336 2.527673 2.488853 3.067442 1.099723
7 H 2.161957 3.072309 2.527545 2.491469 1.092087
8 O 2.444697 2.733166 3.388496 2.700080 1.426279
9 H 2.638330 2.517951 3.624045 3.019269 1.944925
6 7 8 9
6 H 0.000000
7 H 1.765706 0.000000
8 O 2.092942 2.006366 0.000000
9 H 2.316130 2.807751 0.970743 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.209660 -0.242195 -0.021421
2 1 0 1.246012 -0.983588 0.784263
3 1 0 2.081766 0.410014 0.084320
4 1 0 1.275070 -0.770234 -0.974606
5 6 0 -0.079073 0.559124 0.046009
6 1 0 -0.123804 1.131313 0.984086
7 1 0 -0.131359 1.276661 -0.775612
8 8 0 -1.233225 -0.263614 -0.113078
9 1 0 -1.265404 -0.856822 0.654653
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1980814 9.2252677 8.1518760
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.6144771769 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.074208797 A.U. after 10 cycles
Convg = 0.7946D-08 -V/T = 2.0022
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1626235020D-01 E2= -0.5385992419D-01
alpha-beta T2 = 0.1019305056D+00 E2= -0.3351495511D+00
beta-beta T2 = 0.1626235020D-01 E2= -0.5385992419D-01
ANorm= 0.1065108072D+01
E2 = -0.4428693995D+00 EUMP2 = -0.15451707819694D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.81D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.66D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=3.12D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.47D-04 Max=9.54D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.63D-05 Max=1.84D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.93D-06 Max=3.12D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.20D-07 Max=4.81D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.64D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.69D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-08 Max=5.88D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-09 Max=1.29D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.38D-10 Max=3.55D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-11 Max=3.53D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 -0.000421987 0.000223791 0.000553393
2 1 0.000162170 -0.000282666 0.000080685
3 1 -0.000278451 -0.000343015 -0.000148611
4 1 -0.000081267 -0.000024217 -0.000304587
5 6 -0.000086697 -0.001135588 0.000453706
6 1 0.000362865 0.000512580 -0.000373982
7 1 -0.000351739 -0.000547613 0.000276264
8 8 0.001126732 0.000577466 -0.000418187
9 1 -0.000431626 0.001019260 -0.000118679
-------------------------------------------------------------------
Cartesian Forces: Max 0.001135588 RMS 0.000491356
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001679181 RMS 0.000465367
Search for a local minimum.
Step number 9 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 8 9
DE= -5.16D-04 DEPred=-5.53D-04 R= 9.32D-01
SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.0182D+00 1.2573D+00
Trust test= 9.32D-01 RLast= 4.19D-01 DXMaxT set to 1.26D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00288 0.00366 0.04803 0.05774 0.05895
Eigenvalues --- 0.06172 0.11893 0.13958 0.15591 0.15937
Eigenvalues --- 0.16215 0.17938 0.23085 0.28384 0.32453
Eigenvalues --- 0.32476 0.34538 0.38179 0.42284 0.47543
Eigenvalues --- 0.476281000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-9.40666819D-05 EMin= 2.88118054D-03
Quartic linear search produced a step of 0.02364.
Iteration 1 RMS(Cart)= 0.02141869 RMS(Int)= 0.00053881
Iteration 2 RMS(Cart)= 0.00047858 RMS(Int)= 0.00000202
Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000201
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.07019 -0.00029 0.00032 0.00091 0.00123 2.07141
R2 2.06761 0.00023 0.00040 0.00251 0.00291 2.07052
R3 2.06289 0.00031 0.00038 0.00252 0.00290 2.06578
R4 2.87058 0.00066 0.00005 0.00246 0.00250 2.87308
R5 2.07817 -0.00013 -0.00003 -0.00055 -0.00058 2.07760
R6 2.06374 0.00022 -0.00006 0.00029 0.00023 2.06397
R7 2.69528 0.00168 -0.00001 0.00623 0.00622 2.70149
R8 1.83444 0.00100 -0.00003 0.00420 0.00417 1.83861
A1 1.88167 -0.00007 0.00033 0.00207 0.00240 1.88407
A2 1.88896 0.00008 0.00012 0.00104 0.00115 1.89012
A3 1.93105 -0.00007 -0.00005 -0.00097 -0.00102 1.93003
A4 1.90177 -0.00019 0.00013 -0.00107 -0.00095 1.90082
A5 1.93637 0.00036 -0.00012 0.00210 0.00198 1.93836
A6 1.92278 -0.00012 -0.00038 -0.00310 -0.00348 1.91930
A7 1.92500 0.00038 -0.00008 0.00181 0.00173 1.92673
A8 1.93245 -0.00062 0.00029 -0.00207 -0.00178 1.93067
A9 1.95765 0.00049 -0.00015 0.00247 0.00232 1.95997
A10 1.87334 0.00008 -0.00002 0.00014 0.00013 1.87347
A11 1.94160 -0.00071 0.00002 -0.00591 -0.00589 1.93571
A12 1.83004 0.00035 -0.00005 0.00344 0.00339 1.83343
A13 1.86618 0.00070 -0.00024 0.00283 0.00259 1.86877
D1 1.10254 -0.00015 -0.00258 -0.02684 -0.02942 1.07312
D2 -3.10973 -0.00020 -0.00246 -0.02682 -0.02928 -3.13901
D3 -1.07211 0.00014 -0.00243 -0.02231 -0.02473 -1.09685
D4 -0.98516 -0.00026 -0.00289 -0.03017 -0.03306 -1.01822
D5 1.08575 -0.00031 -0.00277 -0.03015 -0.03292 1.05283
D6 3.12337 0.00003 -0.00274 -0.02564 -0.02838 3.09500
D7 -3.09263 -0.00018 -0.00271 -0.02815 -0.03086 -3.12348
D8 -1.02171 -0.00023 -0.00260 -0.02812 -0.03072 -1.05243
D9 1.01591 0.00011 -0.00256 -0.02361 -0.02617 0.98973
D10 1.14128 0.00001 0.00324 -0.06178 -0.05854 1.08274
D11 -1.02416 -0.00030 0.00345 -0.06153 -0.05809 -1.08225
D12 -3.04370 -0.00025 0.00348 -0.06078 -0.05729 -3.10099
Item Value Threshold Converged?
Maximum Force 0.001679 0.000450 NO
RMS Force 0.000465 0.000300 NO
Maximum Displacement 0.056897 0.001800 NO
RMS Displacement 0.021504 0.001200 NO
Predicted change in Energy=-4.816277D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.028474 0.004346 -0.004907
2 1 0 -0.493992 0.936934 0.334366
3 1 0 -0.347891 -0.797507 0.670003
4 1 0 -0.392616 -0.214333 -1.012177
5 6 0 1.486061 0.136772 -0.017712
6 1 0 1.861567 0.338548 0.995699
7 1 0 1.950438 -0.791317 -0.358182
8 8 0 1.935466 1.135490 -0.936552
9 1 0 1.567440 1.985067 -0.637538
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.096145 0.000000
3 H 1.095673 1.772648 0.000000
4 H 1.093166 1.774506 1.780961 0.000000
5 C 1.520368 2.164447 2.170071 2.154452 0.000000
6 H 2.164523 2.518747 2.505674 3.068971 1.099418
7 H 2.161939 3.072737 2.517840 2.500105 1.092206
8 O 2.450410 2.748985 3.395763 2.692156 1.429569
9 H 2.621149 2.508522 3.622274 2.969770 1.951154
6 7 8 9
6 H 0.000000
7 H 1.765641 0.000000
8 O 2.091451 2.011795 0.000000
9 H 2.337733 2.816564 0.972951 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.210780 -0.242687 -0.022243
2 1 0 1.258028 -0.967455 0.798739
3 1 0 2.086784 0.411042 0.053625
4 1 0 1.258442 -0.790674 -0.966940
5 6 0 -0.078113 0.560686 0.047512
6 1 0 -0.124714 1.129342 0.987288
7 1 0 -0.127011 1.281274 -0.771802
8 8 0 -1.237987 -0.259964 -0.110263
9 1 0 -1.243640 -0.891808 0.629585
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1276701 9.2029293 8.1216133
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5050826389 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.074011412 A.U. after 10 cycles
Convg = 0.3485D-08 -V/T = 2.0023
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1628546118D-01 E2= -0.5387443870D-01
alpha-beta T2 = 0.1021226375D+00 E2= -0.3353540463D+00
beta-beta T2 = 0.1628546118D-01 E2= -0.5387443870D-01
ANorm= 0.1065219958D+01
E2 = -0.4431029237D+00 EUMP2 = -0.15451711433598D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.34D-03 Max=2.88D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.34D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.16D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=9.55D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.88D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=3.04D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-07 Max=4.83D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.55D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.20D-08 Max=4.41D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.34D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.43D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-10 Max=2.67D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.89D-11 Max=3.45D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 -0.000109761 0.000075910 -0.000191491
2 1 0.000069638 -0.000777120 -0.000085109
3 1 0.000176084 0.000726234 -0.000588896
4 1 0.000115021 0.000079010 0.000655107
5 6 -0.000038894 0.000512208 0.000061253
6 1 0.000057427 0.000182506 -0.000032672
7 1 -0.000050054 0.000011907 -0.000220537
8 8 -0.000607040 0.000222672 0.000534564
9 1 0.000387580 -0.001033327 -0.000132220
-------------------------------------------------------------------
Cartesian Forces: Max 0.001033327 RMS 0.000400011
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001089537 RMS 0.000366626
Search for a local minimum.
Step number 10 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10
DE= -3.61D-05 DEPred=-4.82D-05 R= 7.50D-01
SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.1145D+00 4.0419D-01
Trust test= 7.50D-01 RLast= 1.35D-01 DXMaxT set to 1.26D+00
Eigenvalues --- 0.00253 0.00377 0.04938 0.05776 0.05940
Eigenvalues --- 0.06183 0.11934 0.13603 0.15817 0.15992
Eigenvalues --- 0.16255 0.17998 0.23038 0.31257 0.32448
Eigenvalues --- 0.32469 0.35978 0.39041 0.46454 0.47470
Eigenvalues --- 0.480701000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9
RFO step: Lambda=-7.44971434D-06.
DIIS coeffs: 0.81236 0.18764
Iteration 1 RMS(Cart)= 0.00633145 RMS(Int)= 0.00004019
Iteration 2 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000055
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.07141 -0.00072 -0.00023 -0.00203 -0.00226 2.06915
R2 2.07052 -0.00095 -0.00055 -0.00206 -0.00260 2.06792
R3 2.06578 -0.00066 -0.00054 -0.00160 -0.00215 2.06364
R4 2.87308 -0.00026 -0.00047 -0.00059 -0.00106 2.87202
R5 2.07760 0.00002 0.00011 0.00009 0.00020 2.07780
R6 2.06397 0.00004 -0.00004 0.00030 0.00025 2.06422
R7 2.70149 -0.00089 -0.00117 -0.00052 -0.00168 2.69981
R8 1.83861 -0.00109 -0.00078 -0.00128 -0.00206 1.83655
A1 1.88407 -0.00025 -0.00045 -0.00131 -0.00176 1.88231
A2 1.89012 -0.00014 -0.00022 0.00018 -0.00004 1.89008
A3 1.93003 0.00035 0.00019 0.00196 0.00215 1.93218
A4 1.90082 -0.00012 0.00018 -0.00121 -0.00103 1.89979
A5 1.93836 0.00002 -0.00037 0.00081 0.00044 1.93879
A6 1.91930 0.00011 0.00065 -0.00049 0.00016 1.91946
A7 1.92673 0.00017 -0.00032 0.00222 0.00190 1.92862
A8 1.93067 -0.00009 0.00033 -0.00186 -0.00153 1.92914
A9 1.95997 -0.00005 -0.00044 -0.00025 -0.00069 1.95928
A10 1.87347 0.00009 -0.00002 0.00134 0.00132 1.87479
A11 1.93571 -0.00006 0.00110 -0.00127 -0.00016 1.93555
A12 1.83343 -0.00006 -0.00064 -0.00028 -0.00092 1.83250
A13 1.86877 -0.00038 -0.00049 -0.00035 -0.00083 1.86794
D1 1.07312 -0.00014 0.00552 -0.01771 -0.01219 1.06093
D2 -3.13901 0.00003 0.00549 -0.01582 -0.01032 3.13385
D3 -1.09685 -0.00015 0.00464 -0.01754 -0.01290 -1.10975
D4 -1.01822 -0.00007 0.00620 -0.01789 -0.01169 -1.02991
D5 1.05283 0.00009 0.00618 -0.01599 -0.00982 1.04301
D6 3.09500 -0.00008 0.00532 -0.01772 -0.01240 3.08260
D7 -3.12348 -0.00001 0.00579 -0.01657 -0.01078 -3.13427
D8 -1.05243 0.00015 0.00576 -0.01468 -0.00891 -1.06134
D9 0.98973 -0.00002 0.00491 -0.01640 -0.01149 0.97824
D10 1.08274 0.00016 0.01098 0.00830 0.01929 1.10202
D11 -1.08225 0.00002 0.01090 0.00653 0.01743 -1.06481
D12 -3.10099 -0.00003 0.01075 0.00573 0.01648 -3.08452
Item Value Threshold Converged?
Maximum Force 0.001090 0.000450 NO
RMS Force 0.000367 0.000300 NO
Maximum Displacement 0.017928 0.001800 NO
RMS Displacement 0.006345 0.001200 NO
Predicted change in Energy=-8.966668D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029010 0.003858 -0.004678
2 1 0 -0.497373 0.931435 0.340496
3 1 0 -0.347091 -0.801614 0.664293
4 1 0 -0.392868 -0.209664 -1.011924
5 6 0 1.484767 0.138527 -0.017124
6 1 0 1.861232 0.346336 0.994826
7 1 0 1.949306 -0.790817 -0.354364
8 8 0 1.932109 1.131968 -0.941289
9 1 0 1.576927 1.983971 -0.637237
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.094946 0.000000
3 H 1.094295 1.769432 0.000000
4 H 1.092030 1.772588 1.778258 0.000000
5 C 1.519806 2.164595 2.168847 2.153224 0.000000
6 H 2.165482 2.516645 2.510723 3.068736 1.099523
7 H 2.160445 3.071680 2.512213 2.501179 1.092340
8 O 2.448645 2.754191 3.392844 2.685234 1.428678
9 H 2.626788 2.523195 3.627025 2.971955 1.949025
6 7 8 9
6 H 0.000000
7 H 1.766688 0.000000
8 O 2.090642 2.010442 0.000000
9 H 2.329443 2.813917 0.971860 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.210429 -0.242392 -0.021659
2 1 0 1.265474 -0.958203 0.805077
3 1 0 2.085403 0.411693 0.042194
4 1 0 1.253629 -0.798834 -0.960293
5 6 0 -0.078350 0.560166 0.047341
6 1 0 -0.127338 1.130027 0.986389
7 1 0 -0.126696 1.278642 -0.774037
8 8 0 -1.236500 -0.261188 -0.111365
9 1 0 -1.250950 -0.880466 0.637499
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1691636 9.2090228 8.1314476
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5486527890 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.074136497 A.U. after 9 cycles
Convg = 0.5885D-08 -V/T = 2.0022
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1627450523D-01 E2= -0.5386762554D-01
alpha-beta T2 = 0.1020227274D+00 E2= -0.3352500649D+00
beta-beta T2 = 0.1627450523D-01 E2= -0.5386762554D-01
ANorm= 0.1065162775D+01
E2 = -0.4429853160D+00 EUMP2 = -0.15451712181291D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.87D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.43D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.53D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=3.06D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.28D-07 Max=4.85D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.58D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.21D-08 Max=4.51D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.35D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.41D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.21D-10 Max=3.04D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.93D-11 Max=3.54D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.000049699 0.000155426 0.000105443
2 1 -0.000110349 0.000041827 0.000021718
3 1 0.000001734 -0.000023821 0.000046151
4 1 0.000006763 -0.000077089 -0.000100555
5 6 0.000109101 -0.000079882 -0.000081359
6 1 -0.000039198 -0.000024645 -0.000081966
7 1 -0.000013032 0.000021018 0.000004852
8 8 0.000015852 0.000039668 0.000105717
9 1 -0.000020569 -0.000052502 -0.000020001
-------------------------------------------------------------------
Cartesian Forces: Max 0.000155426 RMS 0.000067199
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000141117 RMS 0.000049778
Search for a local minimum.
Step number 11 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10 11
DE= -7.48D-06 DEPred=-8.97D-06 R= 8.34D-01
SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.1145D+00 1.3836D-01
Trust test= 8.34D-01 RLast= 4.61D-02 DXMaxT set to 1.26D+00
Eigenvalues --- 0.00331 0.00378 0.05002 0.05732 0.05867
Eigenvalues --- 0.06208 0.11933 0.13366 0.15559 0.15911
Eigenvalues --- 0.16291 0.17979 0.23004 0.31571 0.32428
Eigenvalues --- 0.32507 0.36086 0.38843 0.45113 0.47433
Eigenvalues --- 0.476251000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9
RFO step: Lambda=-2.36818687D-07.
DIIS coeffs: 0.81974 0.14443 0.03583
Iteration 1 RMS(Cart)= 0.00221898 RMS(Int)= 0.00000380
Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000011
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.06915 0.00009 0.00036 -0.00010 0.00027 2.06941
R2 2.06792 0.00005 0.00036 -0.00021 0.00015 2.06807
R3 2.06364 0.00011 0.00028 0.00000 0.00029 2.06392
R4 2.87202 0.00004 0.00010 0.00010 0.00020 2.87222
R5 2.07780 -0.00009 -0.00002 -0.00024 -0.00026 2.07754
R6 2.06422 -0.00002 -0.00005 -0.00002 -0.00007 2.06415
R7 2.69981 -0.00007 0.00008 -0.00030 -0.00021 2.69960
R8 1.83655 -0.00004 0.00022 -0.00037 -0.00014 1.83641
A1 1.88231 -0.00004 0.00023 -0.00051 -0.00028 1.88203
A2 1.89008 -0.00001 -0.00003 0.00020 0.00017 1.89024
A3 1.93218 0.00014 -0.00035 0.00122 0.00087 1.93305
A4 1.89979 0.00002 0.00022 -0.00045 -0.00023 1.89957
A5 1.93879 -0.00004 -0.00015 -0.00023 -0.00038 1.93841
A6 1.91946 -0.00007 0.00010 -0.00025 -0.00015 1.91931
A7 1.92862 -0.00003 -0.00040 0.00001 -0.00039 1.92823
A8 1.92914 0.00001 0.00034 -0.00022 0.00012 1.92926
A9 1.95928 0.00002 0.00004 0.00020 0.00024 1.95953
A10 1.87479 0.00000 -0.00024 0.00025 0.00001 1.87479
A11 1.93555 -0.00002 0.00024 -0.00048 -0.00024 1.93531
A12 1.83250 0.00001 0.00004 0.00025 0.00029 1.83280
A13 1.86794 -0.00003 0.00006 -0.00025 -0.00019 1.86775
D1 1.06093 0.00000 0.00325 0.00086 0.00411 1.06504
D2 3.13385 -0.00001 0.00291 0.00104 0.00395 3.13779
D3 -1.10975 0.00003 0.00321 0.00133 0.00454 -1.10521
D4 -1.02991 -0.00001 0.00329 0.00085 0.00414 -1.02577
D5 1.04301 -0.00002 0.00295 0.00102 0.00397 1.04699
D6 3.08260 0.00002 0.00325 0.00132 0.00457 3.08717
D7 -3.13427 0.00004 0.00305 0.00172 0.00477 -3.12950
D8 -1.06134 0.00003 0.00271 0.00190 0.00460 -1.05674
D9 0.97824 0.00007 0.00301 0.00219 0.00520 0.98344
D10 1.10202 -0.00004 -0.00138 -0.00429 -0.00567 1.09636
D11 -1.06481 -0.00001 -0.00106 -0.00409 -0.00516 -1.06997
D12 -3.08452 -0.00001 -0.00092 -0.00429 -0.00521 -3.08972
Item Value Threshold Converged?
Maximum Force 0.000141 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.004794 0.001800 NO
RMS Displacement 0.002218 0.001200 NO
Predicted change in Energy=-6.930451D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.028734 0.004412 -0.004789
2 1 0 -0.497470 0.932830 0.338052
3 1 0 -0.346969 -0.799366 0.666274
4 1 0 -0.392499 -0.212013 -1.011614
5 6 0 1.485230 0.138143 -0.017473
6 1 0 1.861686 0.343976 0.994735
7 1 0 1.949175 -0.790901 -0.356226
8 8 0 1.933191 1.133093 -0.939537
9 1 0 1.574391 1.983827 -0.636421
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095087 0.000000
3 H 1.094375 1.769431 0.000000
4 H 1.092182 1.772932 1.778304 0.000000
5 C 1.519911 2.165416 2.168728 2.153321 0.000000
6 H 2.165188 2.518651 2.508640 3.068536 1.099387
7 H 2.160591 3.072352 2.513534 2.499616 1.092301
8 O 2.448841 2.753262 3.392956 2.687627 1.428565
9 H 2.624319 2.519286 3.624196 2.971724 1.948743
6 7 8 9
6 H 0.000000
7 H 1.766549 0.000000
8 O 2.090269 2.010538 0.000000
9 H 2.330734 2.813910 0.971784 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.210396 -0.242292 -0.021783
2 1 0 1.264385 -0.961709 0.802074
3 1 0 2.085095 0.411832 0.046624
4 1 0 1.255808 -0.794577 -0.962942
5 6 0 -0.078554 0.560169 0.047470
6 1 0 -0.127261 1.129420 0.986743
7 1 0 -0.126956 1.279101 -0.773454
8 8 0 -1.236748 -0.260967 -0.111023
9 1 0 -1.248141 -0.883596 0.635012
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573
Standard basis: 6-31G(d) (6D, 7F)
There are 57 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.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5487365661 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
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)
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=2215721.
SCF Done: E(RHF) = -154.074143301 A.U. after 9 cycles
Convg = 0.1647D-08 -V/T = 2.0022
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1627412573D-01 E2= -0.5386667780D-01
alpha-beta T2 = 0.1020211421D+00 E2= -0.3352458494D+00
beta-beta T2 = 0.1627412573D-01 E2= -0.5386667780D-01
ANorm= 0.1065161675D+01
E2 = -0.4429792050D+00 EUMP2 = -0.15451712250609D+03
IDoAtm=111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=2187831.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.88D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.39D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=3.15D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.51D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.65D-05 Max=1.87D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.95D-06 Max=3.05D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-07 Max=4.83D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-07 Max=1.57D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-08 Max=4.46D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=5.33D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-09 Max=1.41D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-10 Max=2.93D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.90D-11 Max=3.51D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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 0.000014472 0.000009751 -0.000006270
2 1 0.000008258 -0.000010203 -0.000002222
3 1 0.000008548 -0.000001831 0.000000083
4 1 -0.000006739 -0.000006455 -0.000009145
5 6 -0.000013433 0.000026185 0.000019481
6 1 0.000007203 -0.000005981 0.000014414
7 1 -0.000018150 0.000005032 -0.000009421
8 8 0.000013949 -0.000040135 -0.000017790
9 1 -0.000014107 0.000023637 0.000010871
-------------------------------------------------------------------
Cartesian Forces: Max 0.000040135 RMS 0.000014594
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000029292 RMS 0.000010352
Search for a local minimum.
Step number 12 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10 11 12
DE= -6.93D-07 DEPred=-6.93D-07 R= 1.00D+00
Trust test= 1.00D+00 RLast= 1.63D-02 DXMaxT set to 1.26D+00
Eigenvalues --- 0.00324 0.00365 0.05225 0.05707 0.05839
Eigenvalues --- 0.06245 0.11882 0.13260 0.15747 0.16102
Eigenvalues --- 0.16236 0.18006 0.22994 0.31924 0.32454
Eigenvalues --- 0.32847 0.36576 0.38756 0.45644 0.47372
Eigenvalues --- 0.477071000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9
RFO step: Lambda= 0.00000000D+00.
DIIS coeffs: 0.99291 0.00408 0.00225 0.00075
Iteration 1 RMS(Cart)= 0.00015730 RMS(Int)= 0.00000003
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.06941 -0.00001 0.00000 -0.00003 -0.00002 2.06939
R2 2.06807 0.00000 0.00000 -0.00001 0.00000 2.06807
R3 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395
R4 2.87222 -0.00002 0.00000 -0.00007 -0.00007 2.87215
R5 2.07754 0.00001 0.00000 0.00004 0.00004 2.07758
R6 2.06415 -0.00001 0.00000 -0.00003 -0.00003 2.06412
R7 2.69960 -0.00001 0.00000 -0.00003 -0.00002 2.69957
R8 1.83641 0.00003 0.00000 0.00007 0.00007 1.83648
A1 1.88203 0.00001 0.00001 0.00001 0.00001 1.88205
A2 1.89024 0.00000 0.00000 0.00005 0.00005 1.89029
A3 1.93305 0.00000 -0.00001 0.00003 0.00002 1.93306
A4 1.89957 0.00000 0.00001 -0.00002 -0.00001 1.89955
A5 1.93841 -0.00001 0.00000 -0.00012 -0.00012 1.93830
A6 1.91931 0.00001 0.00000 0.00005 0.00005 1.91937
A7 1.92823 0.00001 0.00000 0.00011 0.00010 1.92834
A8 1.92926 -0.00002 0.00001 -0.00023 -0.00022 1.92903
A9 1.95953 0.00000 0.00000 0.00002 0.00002 1.95955
A10 1.87479 0.00001 0.00000 0.00004 0.00004 1.87483
A11 1.93531 0.00001 0.00001 0.00014 0.00015 1.93545
A12 1.83280 0.00000 0.00000 -0.00010 -0.00010 1.83270
A13 1.86775 -0.00001 0.00000 -0.00005 -0.00005 1.86770
D1 1.06504 0.00000 0.00003 0.00018 0.00021 1.06525
D2 3.13779 0.00000 0.00003 0.00015 0.00018 3.13797
D3 -1.10521 -0.00001 0.00003 -0.00010 -0.00008 -1.10529
D4 -1.02577 0.00001 0.00003 0.00022 0.00025 -1.02551
D5 1.04699 0.00000 0.00003 0.00020 0.00023 1.04721
D6 3.08717 -0.00001 0.00003 -0.00006 -0.00003 3.08714
D7 -3.12950 0.00001 0.00002 0.00029 0.00031 -3.12919
D8 -1.05674 0.00001 0.00002 0.00027 0.00028 -1.05646
D9 0.98344 -0.00001 0.00002 0.00001 0.00003 0.98347
D10 1.09636 0.00001 0.00003 -0.00039 -0.00036 1.09599
D11 -1.06997 0.00000 0.00003 -0.00065 -0.00062 -1.07059
D12 -3.08972 -0.00001 0.00003 -0.00071 -0.00068 -3.09041
Item Value Threshold Converged?
Maximum Force 0.000029 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000421 0.001800 YES
RMS Displacement 0.000157 0.001200 YES
Predicted change in Energy=-1.389087D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0951 -DE/DX = 0.0 !
! R2 R(1,3) 1.0944 -DE/DX = 0.0 !
! R3 R(1,4) 1.0922 -DE/DX = 0.0 !
! R4 R(1,5) 1.5199 -DE/DX = 0.0 !
! R5 R(5,6) 1.0994 -DE/DX = 0.0 !
! R6 R(5,7) 1.0923 -DE/DX = 0.0 !
! R7 R(5,8) 1.4286 -DE/DX = 0.0 !
! R8 R(8,9) 0.9718 -DE/DX = 0.0 !
! A1 A(2,1,3) 107.8326 -DE/DX = 0.0 !
! A2 A(2,1,4) 108.303 -DE/DX = 0.0 !
! A3 A(2,1,5) 110.7553 -DE/DX = 0.0 !
! A4 A(3,1,4) 108.8371 -DE/DX = 0.0 !
! A5 A(3,1,5) 111.0629 -DE/DX = 0.0 !
! A6 A(4,1,5) 109.9684 -DE/DX = 0.0 !
! A7 A(1,5,6) 110.4796 -DE/DX = 0.0 !
! A8 A(1,5,7) 110.5382 -DE/DX = 0.0 !
! A9 A(1,5,8) 112.2725 -DE/DX = 0.0 !
! A10 A(6,5,7) 107.4178 -DE/DX = 0.0 !
! A11 A(6,5,8) 110.885 -DE/DX = 0.0 !
! A12 A(7,5,8) 105.0115 -DE/DX = 0.0 !
! A13 A(5,8,9) 107.0143 -DE/DX = 0.0 !
! D1 D(2,1,5,6) 61.0223 -DE/DX = 0.0 !
! D2 D(2,1,5,7) 179.7824 -DE/DX = 0.0 !
! D3 D(2,1,5,8) -63.3239 -DE/DX = 0.0 !
! D4 D(3,1,5,6) -58.7721 -DE/DX = 0.0 !
! D5 D(3,1,5,7) 59.988 -DE/DX = 0.0 !
! D6 D(3,1,5,8) 176.8817 -DE/DX = 0.0 !
! D7 D(4,1,5,6) -179.3069 -DE/DX = 0.0 !
! D8 D(4,1,5,7) -60.5468 -DE/DX = 0.0 !
! D9 D(4,1,5,8) 56.347 -DE/DX = 0.0 !
! D10 D(1,5,8,9) 62.8166 -DE/DX = 0.0 !
! D11 D(6,5,8,9) -61.3047 -DE/DX = 0.0 !
! D12 D(7,5,8,9) -177.0282 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.028734 0.004412 -0.004789
2 1 0 -0.497470 0.932830 0.338052
3 1 0 -0.346969 -0.799366 0.666274
4 1 0 -0.392499 -0.212013 -1.011614
5 6 0 1.485230 0.138143 -0.017473
6 1 0 1.861686 0.343976 0.994735
7 1 0 1.949175 -0.790901 -0.356226
8 8 0 1.933191 1.133093 -0.939537
9 1 0 1.574391 1.983827 -0.636421
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095087 0.000000
3 H 1.094375 1.769431 0.000000
4 H 1.092182 1.772932 1.778304 0.000000
5 C 1.519911 2.165416 2.168728 2.153321 0.000000
6 H 2.165188 2.518651 2.508640 3.068536 1.099387
7 H 2.160591 3.072352 2.513534 2.499616 1.092301
8 O 2.448841 2.753262 3.392956 2.687627 1.428565
9 H 2.624319 2.519286 3.624196 2.971724 1.948743
6 7 8 9
6 H 0.000000
7 H 1.766549 0.000000
8 O 2.090269 2.010538 0.000000
9 H 2.330734 2.813910 0.971784 0.000000
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
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 1.210396 -0.242292 -0.021783
2 1 0 1.264385 -0.961709 0.802074
3 1 0 2.085095 0.411832 0.046624
4 1 0 1.255808 -0.794577 -0.962942
5 6 0 -0.078554 0.560169 0.047470
6 1 0 -0.127261 1.129420 0.986743
7 1 0 -0.126956 1.279101 -0.773454
8 8 0 -1.236748 -0.260967 -0.111023
9 1 0 -1.248141 -0.883596 0.635012
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1700857 9.2091025 8.1306573
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.55737 -11.27527 -11.22001 -1.34782 -1.01126
Alpha occ. eigenvalues -- -0.84419 -0.68138 -0.61850 -0.60198 -0.54256
Alpha occ. eigenvalues -- -0.52332 -0.47933 -0.43859
Alpha virt. eigenvalues -- 0.21945 0.27009 0.29426 0.30680 0.31618
Alpha virt. eigenvalues -- 0.34051 0.39947 0.42148 0.72708 0.75065
Alpha virt. eigenvalues -- 0.78887 0.81084 0.89849 0.91727 1.07079
Alpha virt. eigenvalues -- 1.13201 1.15161 1.17478 1.17874 1.19704
Alpha virt. eigenvalues -- 1.22649 1.27815 1.30304 1.42344 1.61383
Alpha virt. eigenvalues -- 1.72174 1.78287 1.83597 2.04096 2.10870
Alpha virt. eigenvalues -- 2.21641 2.27388 2.41519 2.47006 2.53905
Alpha virt. eigenvalues -- 2.62323 2.70093 2.74601 2.84917 2.98755
Alpha virt. eigenvalues -- 3.18386 4.14134 4.59564 4.81755
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.163911 0.385589 0.374223 0.387614 0.341346 -0.054293
2 H 0.385589 0.554323 -0.026309 -0.028795 -0.036364 -0.004411
3 H 0.374223 -0.026309 0.543806 -0.023301 -0.032016 0.001035
4 H 0.387614 -0.028795 -0.023301 0.519600 -0.035321 0.004674
5 C 0.341346 -0.036364 -0.032016 -0.035321 4.758231 0.397953
6 H -0.054293 -0.004411 0.001035 0.004674 0.397953 0.592414
7 H -0.044193 0.004192 -0.000852 -0.004366 0.408260 -0.037411
8 O -0.050497 -0.000764 0.003112 0.001865 0.218034 -0.036284
9 H -0.003748 0.003589 -0.000043 -0.000438 -0.027246 -0.004719
7 8 9
1 C -0.044193 -0.050497 -0.003748
2 H 0.004192 -0.000764 0.003589
3 H -0.000852 0.003112 -0.000043
4 H -0.004366 0.001865 -0.000438
5 C 0.408260 0.218034 -0.027246
6 H -0.037411 -0.036284 -0.004719
7 H 0.535844 -0.038177 0.005860
8 O -0.038177 8.382749 0.256130
9 H 0.005860 0.256130 0.341259
Mulliken atomic charges:
1
1 C -0.499954
2 H 0.148950
3 H 0.160344
4 H 0.178466
5 C 0.007122
6 H 0.141042
7 H 0.170842
8 O -0.736167
9 H 0.429356
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.012194
5 C 0.319006
8 O -0.306811
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 194.8549
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.3723 Y= -0.1170 Z= 1.3417 Tot= 1.9228
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.5857 YY= -18.5496 ZZ= -19.0332
XY= 1.0086 XZ= -2.0044 YZ= -1.5158
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5295 YY= 1.5066 ZZ= 1.0230
XY= 1.0086 XZ= -2.0044 YZ= -1.5158
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.6571 YYY= -2.0857 ZZZ= 0.5427 XYY= -3.2735
XXY= -1.1981 XXZ= 2.5321 XZZ= -2.6144 YZZ= -1.0829
YYZ= 1.0196 XYZ= 1.9083
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -162.3689 YYYY= -54.5857 ZZZZ= -32.9774 XXXY= 6.7315
XXXZ= -3.5938 YYYX= 4.1539 YYYZ= -2.3502 ZZZX= -1.7368
ZZZY= -1.1860 XXYY= -33.0342 XXZZ= -31.2553 YYZZ= -12.9698
XXYZ= -2.2922 YYXZ= -1.5040 ZZXY= 0.7616
N-N= 8.154873656613D+01 E-N=-5.246947185558D+02 KE= 1.537321259714D+02
1\1\GINC-COMPUTE-3-10\FOpt\RMP2-FC\6-31G(d)\C2H6O1\CMAYNE2\31-Aug-2015
\0\\# MP2/6-31G* Opt=(Redundant) SCF=Tight Geom=PrintInputOrient\\ simtype="Geometry optimization" \\0,1\C,-0.0287338793,0.
0044115289,-0.0047894809\H,-0.4974702485,0.93283043,0.3380523055\H,-0.
3469685596,-0.7993661301,0.6662736617\H,-0.3924992847,-0.2120134353,-1
.0116142758\C,1.485229631,0.1381425601,-0.0174726907\H,1.8616863306,0.
3439760471,0.994734629\H,1.949174817,-0.7909011784,-0.3562264084\O,1.9
3319063,1.1330933246,-0.9395365964\H,1.5743905811,1.9838269846,-0.6364
210921\\Version=AM64L-G09RevA.01\State=1-A\HF=-154.0741433\MP2=-154.51
71225\RMSD=1.647e-09\RMSF=1.459e-05\Dipole=-0.4344764,0.113284,0.54519
61\PG=C01 [X(C2H6O1)]\\@
SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER
Job cpu time: 0 days 0 hours 2 minutes 16.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 13:21:46 2015.