Log. FileMaleic1
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74518/Gau-15587.inp -scrdir=/home/scan-user-1/run/74518/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15588.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
13-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4021080.cx1b/rwf
---------------------------
# opt am1 geom=connectivity
---------------------------
1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------
Optimization 2
--------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.13654 -0.1238 0.00006
O 0. -0.95698 0.00009
C 1.13654 -0.1238 0.00002
C 0.67435 1.30056 0.00002
C -0.67435 1.30056 0.00002
H 1.38099 2.13113 -0.00006
O 2.22328 -0.67047 -0.00007
O -2.22328 -0.67047 -0.00009
H -1.30345 2.16609 -0.00001
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4092 estimate D2E/DX2 !
! R2 R(1,5) 1.4975 estimate D2E/DX2 !
! R3 R(1,8) 1.2165 estimate D2E/DX2 !
! R4 R(2,3) 1.4092 estimate D2E/DX2 !
! R5 R(3,4) 1.4975 estimate D2E/DX2 !
! R6 R(3,7) 1.2165 estimate D2E/DX2 !
! R7 R(4,5) 1.3487 estimate D2E/DX2 !
! R8 R(4,6) 1.0905 estimate D2E/DX2 !
! R9 R(5,9) 1.07 estimate D2E/DX2 !
! A1 A(2,1,5) 108.2671 estimate D2E/DX2 !
! A2 A(2,1,8) 117.051 estimate D2E/DX2 !
! A3 A(5,1,8) 134.6818 estimate D2E/DX2 !
! A4 A(1,2,3) 107.5103 estimate D2E/DX2 !
! A5 A(2,3,4) 108.2671 estimate D2E/DX2 !
! A6 A(2,3,7) 117.0509 estimate D2E/DX2 !
! A7 A(4,3,7) 134.682 estimate D2E/DX2 !
! A8 A(3,4,5) 107.9777 estimate D2E/DX2 !
! A9 A(3,4,6) 121.6312 estimate D2E/DX2 !
! A10 A(5,4,6) 130.3911 estimate D2E/DX2 !
! A11 A(1,5,4) 107.9777 estimate D2E/DX2 !
! A12 A(1,5,9) 126.0111 estimate D2E/DX2 !
! A13 A(4,5,9) 126.0111 estimate D2E/DX2 !
! D1 D(5,1,2,3) -0.0022 estimate D2E/DX2 !
! D2 D(8,1,2,3) 179.9893 estimate D2E/DX2 !
! D3 D(2,1,5,4) 0.0002 estimate D2E/DX2 !
! D4 D(2,1,5,9) -179.9998 estimate D2E/DX2 !
! D5 D(8,1,5,4) -179.9891 estimate D2E/DX2 !
! D6 D(8,1,5,9) 0.0109 estimate D2E/DX2 !
! D7 D(1,2,3,4) 0.0032 estimate D2E/DX2 !
! D8 D(1,2,3,7) -179.9946 estimate D2E/DX2 !
! D9 D(2,3,4,5) -0.0032 estimate D2E/DX2 !
! D10 D(2,3,4,6) -179.9987 estimate D2E/DX2 !
! D11 D(7,3,4,5) 179.9941 estimate D2E/DX2 !
! D12 D(7,3,4,6) -0.0014 estimate D2E/DX2 !
! D13 D(3,4,5,1) 0.0018 estimate D2E/DX2 !
! D14 D(3,4,5,9) -179.9982 estimate D2E/DX2 !
! D15 D(6,4,5,1) 179.9968 estimate D2E/DX2 !
! D16 D(6,4,5,9) -0.0032 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 48 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.136536 -0.123798 0.000061
2 8 0 0.000000 -0.956983 0.000093
3 6 0 1.136537 -0.123797 0.000017
4 6 0 0.674347 1.300562 0.000015
5 6 0 -0.674347 1.300562 0.000015
6 1 0 1.380989 2.131125 -0.000059
7 8 0 2.223280 -0.670473 -0.000071
8 8 0 -2.223280 -0.670472 -0.000086
9 1 0 -1.303446 2.166087 -0.000013
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409224 0.000000
3 C 2.273073 1.409225 0.000000
4 C 2.303931 2.356110 1.497470 0.000000
5 C 1.497471 2.356109 2.303931 1.348694 0.000000
6 H 3.379735 3.382830 2.268133 1.090494 2.216809
7 O 3.404000 2.241665 1.216498 2.506825 3.504457
8 O 1.216497 2.241665 3.404001 3.504457 2.506824
9 H 2.295960 3.384160 3.346204 2.158888 1.070000
6 7 8 9
6 H 0.000000
7 O 2.925475 0.000000
8 O 4.565052 4.446560 0.000000
9 H 2.684663 4.525911 2.981973 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.138335 -0.122206 -0.000060
2 8 0 0.003479 -0.957677 -0.000091
3 6 0 -1.134733 -0.126781 -0.000016
4 6 0 -0.675412 1.298506 -0.000014
5 6 0 0.673280 1.301220 -0.000014
6 1 0 -1.383724 2.127644 0.000060
7 8 0 -2.220373 -0.675644 0.000072
8 8 0 2.226178 -0.666691 0.000087
9 1 0 1.300635 2.168011 0.000014
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3875736 2.4813097 1.7870963
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0495121253 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.120959489830 A.U. after 14 cycles
Convg = 0.4394D-08 -V/T = 0.9949
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.56204 -1.46455 -1.39509 -1.28381 -0.99064
Alpha occ. eigenvalues -- -0.85142 -0.84426 -0.69505 -0.65638 -0.65488
Alpha occ. eigenvalues -- -0.61274 -0.57443 -0.57102 -0.56449 -0.47750
Alpha occ. eigenvalues -- -0.45248 -0.44398 -0.44214
Alpha virt. eigenvalues -- -0.05982 0.03430 0.03481 0.04375 0.06209
Alpha virt. eigenvalues -- 0.08238 0.11900 0.12686 0.13477 0.17625
Alpha virt. eigenvalues -- 0.20757 0.21000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 3.682495 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 6.250922 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 3.688764 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.157824 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.150294 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809242
7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9
1 C 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000
7 O 6.223889 0.000000 0.000000
8 O 0.000000 6.222882 0.000000
9 H 0.000000 0.000000 0.813687
Mulliken atomic charges:
1
1 C 0.317505
2 O -0.250922
3 C 0.311236
4 C -0.157824
5 C -0.150294
6 H 0.190758
7 O -0.223889
8 O -0.222882
9 H 0.186313
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.317505
2 O -0.250922
3 C 0.311236
4 C 0.032934
5 C 0.036019
7 O -0.223889
8 O -0.222882
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0621 Y= 4.5653 Z= -0.0002 Tot= 4.5657
N-N= 1.770495121253D+02 E-N=-3.015007522863D+02 KE=-2.376639449326D+01
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 -0.002005312 0.002291234 -0.000015035
2 8 -0.000387815 0.000701001 0.000002087
3 6 0.000773368 0.000377034 0.000001058
4 6 0.003912606 -0.003867591 -0.000005884
5 6 0.012555980 -0.007373170 0.000007164
6 1 -0.000006540 0.000012098 0.000002081
7 8 -0.000006134 -0.000219364 0.000001559
8 8 0.000230499 0.000049118 0.000007030
9 1 -0.015066651 0.008029640 -0.000000060
-------------------------------------------------------------------
Cartesian Forces: Max 0.015066651 RMS 0.004490811
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.015353528 RMS 0.003134214
Search for a local minimum.
Step number 1 out of a maximum of 48
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00947 0.00982 0.01233 0.01602 0.01750
Eigenvalues --- 0.02151 0.16000 0.16000 0.22738 0.24750
Eigenvalues --- 0.25000 0.25000 0.31121 0.32464 0.34756
Eigenvalues --- 0.37230 0.41748 0.42997 0.53368 0.96952
Eigenvalues --- 0.96952
RFO step: Lambda=-1.38857556D-03 EMin= 9.47069726D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01582215 RMS(Int)= 0.00036862
Iteration 2 RMS(Cart)= 0.00038466 RMS(Int)= 0.00000051
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000047
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.66305 0.00000 0.00000 -0.00033 -0.00033 2.66271
R2 2.82981 -0.00193 0.00000 -0.00581 -0.00581 2.82400
R3 2.29885 -0.00023 0.00000 -0.00023 -0.00023 2.29861
R4 2.66305 0.00015 0.00000 0.00008 0.00008 2.66313
R5 2.82981 -0.00054 0.00000 -0.00143 -0.00143 2.82838
R6 2.29885 0.00009 0.00000 0.00010 0.00010 2.29894
R7 2.54866 0.00413 0.00000 0.00774 0.00774 2.55640
R8 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075
R9 2.02201 0.01535 0.00000 0.04109 0.04109 2.06309
A1 1.88962 0.00020 0.00000 0.00041 0.00041 1.89002
A2 2.04293 -0.00017 0.00000 -0.00048 -0.00048 2.04245
A3 2.35064 -0.00003 0.00000 0.00007 0.00007 2.35071
A4 1.87641 0.00108 0.00000 0.00290 0.00290 1.87931
A5 1.88962 -0.00070 0.00000 -0.00288 -0.00288 1.88673
A6 2.04292 0.00012 0.00000 0.00053 0.00053 2.04346
A7 2.35064 0.00058 0.00000 0.00235 0.00235 2.35299
A8 1.88457 -0.00008 0.00000 0.00083 0.00083 1.88539
A9 2.12286 0.00005 0.00000 -0.00033 -0.00033 2.12253
A10 2.27575 0.00003 0.00000 -0.00050 -0.00050 2.27526
A11 1.88457 -0.00049 0.00000 -0.00125 -0.00125 1.88331
A12 2.19931 -0.00730 0.00000 -0.04615 -0.04615 2.15316
A13 2.19931 0.00780 0.00000 0.04740 0.04740 2.24671
D1 -0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00019
D2 3.14141 0.00000 0.00000 0.00030 0.00030 -3.14148
D3 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019
D4 -3.14159 0.00000 0.00000 0.00018 0.00018 -3.14141
D5 -3.14140 0.00000 0.00000 -0.00038 -0.00038 3.14140
D6 0.00019 0.00000 0.00000 -0.00039 -0.00039 -0.00020
D7 0.00006 0.00000 0.00000 0.00007 0.00007 0.00012
D8 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154
D9 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000
D10 -3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14150
D11 3.14149 0.00000 0.00000 0.00019 0.00019 -3.14151
D12 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000
D13 0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00011
D14 -3.14156 0.00000 0.00000 -0.00013 -0.00013 3.14149
D15 3.14154 0.00000 0.00000 0.00004 0.00004 3.14157
D16 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001
Item Value Threshold Converged?
Maximum Force 0.015354 0.000450 NO
RMS Force 0.003134 0.000300 NO
Maximum Displacement 0.083946 0.001800 NO
RMS Displacement 0.015920 0.001200 NO
Predicted change in Energy=-6.985845D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.133105 -0.116355 -0.000108
2 8 0 0.000773 -0.952858 0.000050
3 6 0 1.142255 -0.126388 -0.000021
4 6 0 0.684622 1.298647 -0.000056
5 6 0 -0.668158 1.303870 -0.000014
6 1 0 1.394061 2.126832 -0.000029
7 8 0 2.226084 -0.678932 0.000038
8 8 0 -2.221122 -0.660213 0.000051
9 1 0 -1.347868 2.158209 0.000063
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409048 0.000000
3 C 2.275382 1.409268 0.000000
4 C 2.303554 2.353067 1.496714 0.000000
5 C 1.494394 2.353782 2.307214 1.352790 0.000000
6 H 3.379120 3.380199 2.267247 1.090502 2.220363
7 O 3.405972 2.242108 1.216548 2.507374 3.508296
8 O 1.216373 2.241084 3.405477 3.504352 2.503861
9 H 2.284680 3.390807 3.379364 2.206777 1.091742
6 7 8 9
6 H 0.000000
7 O 2.926529 0.000000
8 O 4.564775 4.447246 0.000000
9 H 2.742109 4.563168 2.950605 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.137457 -0.123796 0.000107
2 8 0 -0.000296 -0.955020 -0.000051
3 6 0 -1.137925 -0.123254 0.000020
4 6 0 -0.673674 1.299639 0.000055
5 6 0 0.679116 1.298575 0.000012
6 1 0 -1.379255 2.131112 0.000028
7 8 0 -2.224311 -0.670754 -0.000039
8 8 0 2.222934 -0.672705 -0.000052
9 1 0 1.362790 2.149745 -0.000064
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4016550 2.4772605 1.7860928
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0077809728 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.121724255253 A.U. after 11 cycles
Convg = 0.9328D-08 -V/T = 0.9949
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 -0.000764275 0.000204105 0.000041709
2 8 0.000167157 -0.001113561 -0.000015332
3 6 -0.000766151 0.000347658 0.000002901
4 6 -0.003426354 -0.000295613 0.000005926
5 6 0.007127609 0.003432140 -0.000018382
6 1 -0.000254351 0.000062710 -0.000000233
7 8 -0.000267164 0.000056028 -0.000001712
8 8 -0.000454295 -0.000410942 -0.000013502
9 1 -0.001362176 -0.002282525 -0.000001375
-------------------------------------------------------------------
Cartesian Forces: Max 0.007127609 RMS 0.001770098
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004126778 RMS 0.000976684
Search for a local minimum.
Step number 2 out of a maximum of 48
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -7.65D-04 DEPred=-6.99D-04 R= 1.09D+00
SS= 1.41D+00 RLast= 7.87D-02 DXNew= 5.0454D-01 2.3596D-01
Trust test= 1.09D+00 RLast= 7.87D-02 DXMaxT set to 3.00D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00947 0.00982 0.01238 0.01608 0.01779
Eigenvalues --- 0.02173 0.11543 0.16012 0.22826 0.24859
Eigenvalues --- 0.24993 0.25004 0.31181 0.32532 0.34754
Eigenvalues --- 0.39595 0.42338 0.43009 0.60477 0.96952
Eigenvalues --- 0.97041
RFO step: Lambda=-1.48615415D-04 EMin= 9.46902360D-03
Quartic linear search produced a step of 0.13017.
Iteration 1 RMS(Cart)= 0.00598582 RMS(Int)= 0.00007496
Iteration 2 RMS(Cart)= 0.00007307 RMS(Int)= 0.00000122
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.66271 -0.00013 -0.00004 0.00004 0.00000 2.66271
R2 2.82400 0.00104 -0.00076 0.00354 0.00279 2.82678
R3 2.29861 0.00059 -0.00003 0.00069 0.00066 2.29927
R4 2.66313 -0.00003 0.00001 0.00029 0.00030 2.66343
R5 2.82838 0.00021 -0.00019 0.00055 0.00036 2.82874
R6 2.29894 -0.00026 0.00001 -0.00031 -0.00030 2.29865
R7 2.55640 -0.00413 0.00101 -0.00897 -0.00796 2.54844
R8 2.06075 -0.00012 0.00000 -0.00038 -0.00038 2.06037
R9 2.06309 -0.00094 0.00535 -0.00378 0.00157 2.06467
A1 1.89002 -0.00006 0.00005 0.00002 0.00008 1.89010
A2 2.04245 -0.00016 -0.00006 -0.00086 -0.00092 2.04153
A3 2.35071 0.00022 0.00001 0.00084 0.00085 2.35156
A4 1.87931 -0.00131 0.00038 -0.00432 -0.00394 1.87537
A5 1.88673 0.00078 -0.00038 0.00386 0.00348 1.89022
A6 2.04346 -0.00047 0.00007 -0.00228 -0.00221 2.04125
A7 2.35299 -0.00031 0.00031 -0.00158 -0.00127 2.35172
A8 1.88539 -0.00013 0.00011 -0.00195 -0.00184 1.88355
A9 2.12253 0.00030 -0.00004 0.00267 0.00263 2.12516
A10 2.27526 -0.00018 -0.00006 -0.00072 -0.00079 2.27447
A11 1.88331 0.00071 -0.00016 0.00239 0.00223 1.88554
A12 2.15316 -0.00292 -0.00601 -0.01837 -0.02438 2.12878
A13 2.24671 0.00221 0.00617 0.01598 0.02215 2.26886
D1 -0.00019 0.00001 -0.00002 0.00082 0.00079 0.00060
D2 -3.14148 -0.00001 0.00004 -0.00060 -0.00056 3.14115
D3 0.00019 -0.00001 0.00002 -0.00081 -0.00078 -0.00059
D4 -3.14141 -0.00001 0.00002 -0.00064 -0.00062 3.14115
D5 3.14140 0.00001 -0.00005 0.00096 0.00091 -3.14087
D6 -0.00020 0.00001 -0.00005 0.00112 0.00107 0.00087
D7 0.00012 0.00000 0.00001 -0.00054 -0.00053 -0.00041
D8 -3.14154 0.00000 -0.00001 -0.00015 -0.00015 3.14149
D9 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004
D10 3.14150 0.00000 -0.00001 0.00035 0.00033 -3.14135
D11 -3.14151 0.00000 0.00002 -0.00046 -0.00043 3.14124
D12 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014
D13 -0.00011 0.00001 -0.00002 0.00046 0.00044 0.00033
D14 3.14149 0.00000 -0.00002 0.00028 0.00026 -3.14143
D15 3.14157 0.00000 0.00000 0.00011 0.00011 -3.14150
D16 -0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00007
Item Value Threshold Converged?
Maximum Force 0.004127 0.000450 NO
RMS Force 0.000977 0.000300 NO
Maximum Displacement 0.021416 0.001800 NO
RMS Displacement 0.005997 0.001200 NO
Predicted change in Energy=-8.275330D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.131072 -0.113435 0.000385
2 8 0 0.000021 -0.953697 -0.000072
3 6 0 1.141119 -0.126427 0.000084
4 6 0 0.687506 1.300095 0.000090
5 6 0 -0.661057 1.306675 -0.000007
6 1 0 1.397004 2.127964 -0.000029
7 8 0 2.223928 -0.680623 -0.000153
8 8 0 -2.220705 -0.654837 -0.000152
9 1 0 -1.359201 2.147099 -0.000172
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409046 0.000000
3 C 2.272228 1.409426 0.000000
4 C 2.303322 2.356314 1.496907 0.000000
5 C 1.495870 2.355060 2.302524 1.348579 0.000000
6 H 3.378614 3.383519 2.268867 1.090300 2.215881
7 O 3.402606 2.240610 1.216391 2.506758 3.503211
8 O 1.216724 2.240745 3.403098 3.504205 2.505999
9 H 2.272016 3.385620 3.379427 2.215046 1.092574
6 7 8 9
6 H 0.000000
7 O 2.927791 0.000000
8 O 4.564186 4.444707 0.000000
9 H 2.756272 4.564518 2.931388 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.136047 -0.123136 -0.000383
2 8 0 0.000214 -0.956979 0.000074
3 6 0 -1.136181 -0.123260 -0.000083
4 6 0 -0.674496 1.300671 -0.000088
5 6 0 0.674083 1.299613 0.000009
6 1 0 -1.379294 2.132545 0.000031
7 8 0 -2.222111 -0.671314 0.000155
8 8 0 2.222596 -0.670701 0.000153
9 1 0 1.376976 2.136070 0.000174
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3984449 2.4808566 1.7877110
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0377730907 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.121815346396 A.U. after 11 cycles
Convg = 0.9520D-08 -V/T = 0.9949
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 -0.001080765 -0.000919300 -0.000140258
2 8 0.000155084 0.000217678 0.000052867
3 6 0.000326577 -0.000487812 -0.000022305
4 6 0.000127985 -0.000069766 -0.000011225
5 6 -0.000724957 0.002451938 0.000067528
6 1 0.000185938 0.000018245 -0.000001196
7 8 0.000425225 -0.000036593 0.000009593
8 8 0.000120884 0.000207462 0.000046298
9 1 0.000464029 -0.001381851 -0.000001301
-------------------------------------------------------------------
Cartesian Forces: Max 0.002451938 RMS 0.000650284
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001359450 RMS 0.000353940
Search for a local minimum.
Step number 3 out of a maximum of 48
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 1 2 3
DE= -9.11D-05 DEPred=-8.28D-05 R= 1.10D+00
SS= 1.41D+00 RLast= 3.49D-02 DXNew= 5.0454D-01 1.0461D-01
Trust test= 1.10D+00 RLast= 3.49D-02 DXMaxT set to 3.00D-01
ITU= 1 1 0
Eigenvalues --- 0.00948 0.00982 0.01240 0.01608 0.01792
Eigenvalues --- 0.02184 0.08748 0.16075 0.23023 0.24968
Eigenvalues --- 0.25002 0.25946 0.31137 0.32561 0.34781
Eigenvalues --- 0.41334 0.42999 0.44764 0.62743 0.96947
Eigenvalues --- 0.97532
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-8.64306725D-06.
DidBck=F Rises=F RFO-DIIS coefs: 1.09482 -0.09482
Iteration 1 RMS(Cart)= 0.00211716 RMS(Int)= 0.00000701
Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000153
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.66271 0.00042 0.00000 0.00102 0.00102 2.66373
R2 2.82678 0.00077 0.00026 0.00252 0.00278 2.82956
R3 2.29927 -0.00020 0.00006 -0.00023 -0.00017 2.29911
R4 2.66343 0.00021 0.00003 0.00046 0.00049 2.66392
R5 2.82874 0.00043 0.00003 0.00137 0.00140 2.83014
R6 2.29865 0.00040 -0.00003 0.00044 0.00042 2.29906
R7 2.54844 0.00067 -0.00075 0.00153 0.00077 2.54922
R8 2.06037 0.00013 -0.00004 0.00042 0.00039 2.06075
R9 2.06467 -0.00136 0.00015 -0.00310 -0.00295 2.06172
A1 1.89010 -0.00024 0.00001 -0.00094 -0.00093 1.88917
A2 2.04153 0.00027 -0.00009 0.00113 0.00103 2.04256
A3 2.35156 -0.00003 0.00008 -0.00018 -0.00011 2.35145
A4 1.87537 0.00044 -0.00037 0.00180 0.00143 1.87680
A5 1.89022 -0.00026 0.00033 -0.00134 -0.00102 1.88920
A6 2.04125 0.00031 -0.00021 0.00146 0.00125 2.04249
A7 2.35172 -0.00006 -0.00012 -0.00011 -0.00023 2.35149
A8 1.88355 0.00022 -0.00017 0.00114 0.00097 1.88452
A9 2.12516 -0.00024 0.00025 -0.00148 -0.00123 2.12394
A10 2.27447 0.00002 -0.00007 0.00033 0.00026 2.27473
A11 1.88554 -0.00017 0.00021 -0.00066 -0.00045 1.88509
A12 2.12878 -0.00046 -0.00231 -0.00432 -0.00663 2.12216
A13 2.26886 0.00063 0.00210 0.00498 0.00708 2.27594
D1 0.00060 -0.00003 0.00008 -0.00274 -0.00267 -0.00206
D2 3.14115 0.00002 -0.00005 0.00196 0.00191 -3.14013
D3 -0.00059 0.00003 -0.00007 0.00260 0.00253 0.00194
D4 3.14115 0.00002 -0.00006 0.00198 0.00193 -3.14011
D5 -3.14087 -0.00003 0.00009 -0.00329 -0.00321 3.13910
D6 0.00087 -0.00004 0.00010 -0.00391 -0.00381 -0.00294
D7 -0.00041 0.00002 -0.00005 0.00193 0.00188 0.00147
D8 3.14149 0.00001 -0.00001 0.00030 0.00029 -3.14140
D9 0.00004 0.00000 0.00000 -0.00031 -0.00030 -0.00026
D10 -3.14135 -0.00001 0.00003 -0.00116 -0.00112 3.14072
D11 3.14124 0.00002 -0.00004 0.00174 0.00170 -3.14025
D12 -0.00014 0.00000 -0.00001 0.00088 0.00087 0.00073
D13 0.00033 -0.00002 0.00004 -0.00136 -0.00132 -0.00099
D14 -3.14143 -0.00001 0.00002 -0.00068 -0.00065 3.14110
D15 -3.14150 -0.00001 0.00001 -0.00041 -0.00040 3.14129
D16 -0.00007 0.00000 -0.00001 0.00027 0.00027 0.00020
Item Value Threshold Converged?
Maximum Force 0.001359 0.000450 NO
RMS Force 0.000354 0.000300 NO
Maximum Displacement 0.006948 0.001800 NO
RMS Displacement 0.002115 0.001200 NO
Predicted change in Energy=-9.257426D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.131909 -0.112806 -0.001265
2 8 0 -0.000098 -0.953007 0.000265
3 6 0 1.142109 -0.126827 -0.000389
4 6 0 0.688375 1.300434 -0.000338
5 6 0 -0.660589 1.308420 -0.000017
6 1 0 1.399080 2.127535 0.000033
7 8 0 2.225203 -0.680949 0.000539
8 8 0 -2.221839 -0.653409 0.000623
9 1 0 -1.362789 2.143422 0.000522
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409587 0.000000
3 C 2.274062 1.409685 0.000000
4 C 2.304492 2.356266 1.497648 0.000000
5 C 1.497341 2.355908 2.304269 1.348988 0.000000
6 H 3.380095 3.383406 2.268961 1.090504 2.216571
7 O 3.404849 2.241870 1.216612 2.507532 3.505051
8 O 1.216635 2.241849 3.404913 3.505260 2.507245
9 H 2.268011 3.383016 3.380614 2.217635 1.091015
6 7 8 9
6 H 0.000000
7 O 2.927467 0.000000
8 O 4.565600 4.447127 0.000000
9 H 2.761915 4.566263 2.925787 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.136972 -0.123600 0.001260
2 8 0 -0.000023 -0.956772 -0.000079
3 6 0 -1.137090 -0.123532 0.000439
4 6 0 -0.674522 1.300891 0.000098
5 6 0 0.674466 1.300519 -0.000255
6 1 0 -1.380089 2.132379 -0.000418
7 8 0 -2.223596 -0.670933 -0.000356
8 8 0 2.223531 -0.670945 -0.000547
9 1 0 1.381826 2.131154 -0.000974
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3979032 2.4778834 1.7861247
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0042227141 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.121822368453 A.U. after 11 cycles
Convg = 0.3862D-08 -V/T = 0.9949
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 0.000287554 -0.000296594 0.000469731
2 8 0.000072798 0.000293793 -0.000186806
3 6 -0.000325958 -0.000123544 0.000109153
4 6 -0.000417242 -0.000193891 0.000018274
5 6 0.000040785 0.000210740 -0.000222667
6 1 0.000030729 -0.000053413 0.000005601
7 8 -0.000307727 0.000192846 -0.000043905
8 8 0.000318014 0.000179740 -0.000155682
9 1 0.000301046 -0.000209677 0.000006303
-------------------------------------------------------------------
Cartesian Forces: Max 0.000469731 RMS 0.000226803
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000542605 RMS 0.000191045
Search for a local minimum.
Step number 4 out of a maximum of 48
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 1 2 3 4
DE= -7.02D-06 DEPred=-9.26D-06 R= 7.59D-01
SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0320D-02
Trust test= 7.59D-01 RLast= 1.34D-02 DXMaxT set to 3.00D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00974 0.01028 0.01277 0.01648 0.01797
Eigenvalues --- 0.02190 0.08213 0.16070 0.23030 0.24934
Eigenvalues --- 0.25003 0.26413 0.30932 0.33318 0.34779
Eigenvalues --- 0.38202 0.42979 0.45306 0.68687 0.97331
Eigenvalues --- 0.99735
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-2.16447477D-06.
DidBck=T Rises=F RFO-DIIS coefs: 0.76438 0.30123 -0.06561
Iteration 1 RMS(Cart)= 0.00148380 RMS(Int)= 0.00000679
Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000498
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.66373 -0.00040 -0.00024 -0.00019 -0.00043 2.66330
R2 2.82956 -0.00008 -0.00047 0.00086 0.00039 2.82996
R3 2.29911 -0.00037 0.00008 -0.00040 -0.00031 2.29879
R4 2.66392 -0.00048 -0.00010 -0.00060 -0.00070 2.66322
R5 2.83014 -0.00027 -0.00031 -0.00001 -0.00032 2.82982
R6 2.29906 -0.00036 -0.00012 -0.00006 -0.00018 2.29889
R7 2.54922 -0.00054 -0.00070 0.00026 -0.00044 2.54878
R8 2.06075 -0.00002 -0.00012 0.00016 0.00004 2.06080
R9 2.06172 -0.00035 0.00080 -0.00200 -0.00120 2.06052
A1 1.88917 0.00014 0.00022 0.00003 0.00024 1.88941
A2 2.04256 -0.00005 -0.00030 0.00039 0.00006 2.04263
A3 2.35145 -0.00009 0.00008 -0.00038 -0.00032 2.35113
A4 1.87680 -0.00018 -0.00059 0.00043 -0.00016 1.87664
A5 1.88920 0.00017 0.00047 -0.00027 0.00019 1.88939
A6 2.04249 -0.00005 -0.00044 0.00060 0.00016 2.04266
A7 2.35149 -0.00012 -0.00003 -0.00033 -0.00036 2.35113
A8 1.88452 0.00000 -0.00035 0.00058 0.00023 1.88475
A9 2.12394 -0.00006 0.00046 -0.00102 -0.00056 2.12338
A10 2.27473 0.00006 -0.00011 0.00044 0.00033 2.27505
A11 1.88509 -0.00013 0.00025 -0.00076 -0.00051 1.88458
A12 2.12216 0.00016 -0.00004 -0.00063 -0.00067 2.12149
A13 2.27594 -0.00003 -0.00021 0.00139 0.00118 2.27711
D1 -0.00206 0.00010 0.00068 0.00501 0.00570 0.00363
D2 -3.14013 -0.00005 -0.00049 -0.00333 -0.00382 3.13924
D3 0.00194 -0.00011 -0.00065 -0.00451 -0.00515 -0.00322
D4 -3.14011 -0.00008 -0.00050 -0.00356 -0.00406 3.13902
D5 3.13910 0.00009 0.00082 0.00596 0.00677 -3.13731
D6 -0.00294 0.00012 0.00097 0.00690 0.00787 0.00493
D7 0.00147 -0.00007 -0.00048 -0.00376 -0.00424 -0.00277
D8 -3.14140 -0.00002 -0.00008 -0.00019 -0.00027 3.14151
D9 -0.00026 0.00000 0.00007 0.00095 0.00102 0.00076
D10 3.14072 0.00004 0.00029 0.00227 0.00256 -3.13991
D11 -3.14025 -0.00006 -0.00043 -0.00353 -0.00396 3.13898
D12 0.00073 -0.00003 -0.00021 -0.00220 -0.00242 -0.00169
D13 -0.00099 0.00006 0.00034 0.00211 0.00245 0.00146
D14 3.14110 0.00003 0.00017 0.00106 0.00123 -3.14085
D15 3.14129 0.00002 0.00010 0.00063 0.00074 -3.14116
D16 0.00020 -0.00001 -0.00007 -0.00042 -0.00049 -0.00029
Item Value Threshold Converged?
Maximum Force 0.000543 0.000450 NO
RMS Force 0.000191 0.000300 YES
Maximum Displacement 0.006452 0.001800 NO
RMS Displacement 0.001484 0.001200 NO
Predicted change in Energy=-3.073607D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.131650 -0.112727 0.002150
2 8 0 -0.000075 -0.952858 -0.000463
3 6 0 1.141751 -0.126779 0.000837
4 6 0 0.688202 1.300362 0.000516
5 6 0 -0.660525 1.308783 0.000063
6 1 0 1.399459 2.127018 -0.000198
7 8 0 2.224908 -0.680571 -0.000989
8 8 0 -2.221498 -0.653114 -0.001058
9 1 0 -1.363030 2.142700 -0.000885
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409358 0.000000
3 C 2.273445 1.409317 0.000000
4 C 2.304058 2.355997 1.497477 0.000000
5 C 1.497549 2.356102 2.304136 1.348754 0.000000
6 H 3.379790 3.382947 2.268484 1.090526 2.216539
7 O 3.404252 2.241581 1.216518 2.507102 3.504747
8 O 1.216470 2.241555 3.404186 3.504630 2.507126
9 H 2.267267 3.382325 3.380010 2.217451 1.090381
6 7 8 9
6 H 0.000000
7 O 2.926418 0.000000
8 O 4.565137 4.446491 0.000000
9 H 2.762533 4.565540 2.924645 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.136699 -0.123698 -0.002132
2 8 0 -0.000076 -0.956780 0.000152
3 6 0 -1.136746 -0.123621 -0.000928
4 6 0 -0.674336 1.300674 -0.000115
5 6 0 0.674418 1.300713 0.000402
6 1 0 -1.380441 2.131735 0.000839
7 8 0 -2.223323 -0.670670 0.000667
8 8 0 2.223167 -0.670849 0.000948
9 1 0 1.382092 2.130247 0.001657
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3990486 2.4786621 1.7866193
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0177322382 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.121821594978 A.U. after 11 cycles
Convg = 0.7199D-08 -V/T = 0.9949
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 0.000289182 -0.000024152 -0.000785171
2 8 -0.000003104 0.000031710 0.000336646
3 6 -0.000163273 -0.000011669 -0.000257117
4 6 -0.000111101 0.000068436 0.000008463
5 6 -0.000002428 -0.000258851 0.000361546
6 1 0.000008013 -0.000024939 -0.000010693
7 8 -0.000047284 0.000050982 0.000097382
8 8 -0.000043326 0.000003410 0.000260804
9 1 0.000073321 0.000165073 -0.000011860
-------------------------------------------------------------------
Cartesian Forces: Max 0.000785171 RMS 0.000214352
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000199224 RMS 0.000098768
Search for a local minimum.
Step number 5 out of a maximum of 48
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 1 2 3 4 5
DE= 7.73D-07 DEPred=-3.07D-06 R=-2.52D-01
Trust test=-2.52D-01 RLast= 1.61D-02 DXMaxT set to 1.50D-01
ITU= -1 1 1 1 0
Eigenvalues --- 0.00978 0.01144 0.01503 0.01795 0.02177
Eigenvalues --- 0.03935 0.06134 0.15847 0.22346 0.24555
Eigenvalues --- 0.25001 0.26620 0.30394 0.33330 0.34707
Eigenvalues --- 0.35677 0.42973 0.46878 0.68912 0.97230
Eigenvalues --- 0.99755
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
RFO step: Lambda=-1.28989514D-06.
DidBck=T Rises=F RFO-DIIS coefs: 0.40162 0.50282 0.10549 -0.00992
Iteration 1 RMS(Cart)= 0.00103088 RMS(Int)= 0.00000221
Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000070
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.66330 -0.00012 0.00016 -0.00045 -0.00029 2.66301
R2 2.82996 -0.00004 -0.00047 0.00025 -0.00022 2.82974
R3 2.29879 0.00004 0.00021 -0.00027 -0.00006 2.29874
R4 2.66322 -0.00011 0.00037 -0.00067 -0.00030 2.66292
R5 2.82982 -0.00007 0.00006 -0.00034 -0.00028 2.82955
R6 2.29889 -0.00007 0.00006 -0.00016 -0.00010 2.29879
R7 2.54878 -0.00018 0.00011 -0.00030 -0.00019 2.54858
R8 2.06080 -0.00001 -0.00007 0.00003 -0.00003 2.06076
R9 2.06052 0.00008 0.00101 -0.00104 -0.00003 2.06049
A1 1.88941 0.00006 -0.00005 0.00028 0.00023 1.88964
A2 2.04263 0.00000 -0.00015 0.00008 -0.00006 2.04257
A3 2.35113 -0.00005 0.00021 -0.00036 -0.00015 2.35098
A4 1.87664 -0.00010 -0.00008 -0.00016 -0.00024 1.87639
A5 1.88939 0.00008 0.00002 0.00020 0.00021 1.88960
A6 2.04266 -0.00001 -0.00024 0.00018 -0.00006 2.04260
A7 2.35113 -0.00007 0.00023 -0.00037 -0.00015 2.35098
A8 1.88475 -0.00003 -0.00025 0.00019 -0.00006 1.88469
A9 2.12338 -0.00001 0.00048 -0.00056 -0.00009 2.12330
A10 2.27505 0.00004 -0.00023 0.00037 0.00015 2.27520
A11 1.88458 -0.00001 0.00037 -0.00050 -0.00013 1.88445
A12 2.12149 0.00017 0.00079 0.00039 0.00118 2.12267
A13 2.27711 -0.00016 -0.00116 0.00011 -0.00105 2.27607
D1 0.00363 -0.00018 -0.00315 -0.00076 -0.00391 -0.00027
D2 3.13924 0.00008 0.00210 0.00024 0.00234 3.14157
D3 -0.00322 0.00017 0.00283 0.00045 0.00328 0.00007
D4 3.13902 0.00014 0.00224 0.00050 0.00274 -3.14143
D5 -3.13731 -0.00016 -0.00374 -0.00080 -0.00454 3.14134
D6 0.00493 -0.00020 -0.00433 -0.00075 -0.00508 -0.00016
D7 -0.00277 0.00013 0.00235 0.00078 0.00313 0.00037
D8 3.14151 0.00002 0.00013 -0.00030 -0.00017 3.14135
D9 0.00076 -0.00002 -0.00058 -0.00051 -0.00109 -0.00033
D10 -3.13991 -0.00007 -0.00142 -0.00052 -0.00194 3.14133
D11 3.13898 0.00011 0.00220 0.00084 0.00304 -3.14116
D12 -0.00169 0.00006 0.00136 0.00083 0.00219 0.00051
D13 0.00146 -0.00009 -0.00134 0.00004 -0.00130 0.00016
D14 -3.14085 -0.00005 -0.00067 -0.00002 -0.00069 -3.14154
D15 -3.14116 -0.00003 -0.00040 0.00005 -0.00035 -3.14151
D16 -0.00029 0.00001 0.00027 -0.00001 0.00026 -0.00003
Item Value Threshold Converged?
Maximum Force 0.000199 0.000450 YES
RMS Force 0.000099 0.000300 YES
Maximum Displacement 0.004198 0.001800 NO
RMS Displacement 0.001031 0.001200 YES
Predicted change in Energy=-2.688399D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.131473 -0.112887 -0.000072
2 8 0 -0.000038 -0.952951 0.000056
3 6 0 1.141474 -0.126710 -0.000224
4 6 0 0.687951 1.300286 -0.000017
5 6 0 -0.660675 1.308610 -0.000061
6 1 0 1.399258 2.126877 0.000069
7 8 0 2.224676 -0.680301 0.000102
8 8 0 -2.221274 -0.653313 0.000115
9 1 0 -1.362356 2.143201 0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409203 0.000000
3 C 2.272989 1.409157 0.000000
4 C 2.303771 2.355930 1.497332 0.000000
5 C 1.497432 2.356077 2.303885 1.348652 0.000000
6 H 3.379518 3.382805 2.268283 1.090509 2.216503
7 O 3.403776 2.241358 1.216466 2.506840 3.504428
8 O 1.216440 2.241355 3.403731 3.504303 2.506913
9 H 2.267871 3.382613 3.379595 2.216814 1.090366
6 7 8 9
6 H 0.000000
7 O 2.926015 0.000000
8 O 4.564834 4.446031 0.000000
9 H 2.761662 4.564971 2.925446 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.136489 -0.123686 0.000072
2 8 0 -0.000047 -0.956835 -0.000056
3 6 0 -1.136500 -0.123650 0.000224
4 6 0 -0.674284 1.300555 0.000018
5 6 0 0.674368 1.300655 0.000061
6 1 0 -1.380537 2.131468 -0.000069
7 8 0 -2.223057 -0.670626 -0.000102
8 8 0 2.222975 -0.670747 -0.000115
9 1 0 1.381125 2.130952 -0.000004
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3994644 2.4792615 1.7869620
Standard basis: VSTO-6G (5D, 7F)
There are 30 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
30 basis functions, 180 primitive gaussians, 30 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 177.0258575823 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= F NBF= 30
NBsUse= 30 1.00D-04 NBFU= 30
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882757.
SCF Done: E(RAM1) = -0.121824122193 A.U. after 11 cycles
Convg = 0.4451D-08 -V/T = 0.9949
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 0.000065069 0.000009651 0.000023672
2 8 -0.000020598 -0.000062691 -0.000033796
3 6 -0.000004189 -0.000012540 0.000080894
4 6 0.000046918 0.000141827 -0.000037652
5 6 -0.000040273 -0.000107673 0.000000498
6 1 0.000013323 -0.000004510 0.000001157
7 8 0.000114867 -0.000026696 -0.000026800
8 8 -0.000155454 -0.000044571 -0.000009086
9 1 -0.000019663 0.000107204 0.000001111
-------------------------------------------------------------------
Cartesian Forces: Max 0.000155454 RMS 0.000062950
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000159071 RMS 0.000049946
Search for a local minimum.
Step number 6 out of a maximum of 48
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 1 2 3 4 5
6
DE= -2.53D-06 DEPred=-2.69D-06 R= 9.40D-01
SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.5227D-01 3.2834D-02
Trust test= 9.40D-01 RLast= 1.09D-02 DXMaxT set to 1.50D-01
ITU= 1 -1 1 1 1 0
Eigenvalues --- 0.00991 0.01145 0.01563 0.01794 0.02181
Eigenvalues --- 0.04567 0.09105 0.15313 0.22184 0.23870
Eigenvalues --- 0.25001 0.26491 0.30436 0.33336 0.34750
Eigenvalues --- 0.38188 0.42983 0.47555 0.71283 0.97556
Eigenvalues --- 1.07498
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
RFO step: Lambda=-1.33587480D-07.
DidBck=T Rises=F RFO-DIIS coefs: 0.73508 0.10478 0.11853 0.02883 0.01279
Iteration 1 RMS(Cart)= 0.00026920 RMS(Int)= 0.00000034
Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.66301 0.00007 0.00010 -0.00003 0.00008 2.66309
R2 2.82974 0.00006 -0.00016 0.00021 0.00005 2.82979
R3 2.29874 0.00016 0.00006 0.00006 0.00012 2.29886
R4 2.66292 0.00010 0.00017 -0.00002 0.00014 2.66306
R5 2.82955 0.00008 0.00006 0.00008 0.00014 2.82969
R6 2.29879 0.00011 0.00004 0.00003 0.00007 2.29886
R7 2.54858 0.00007 0.00019 -0.00013 0.00007 2.54865
R8 2.06076 0.00001 -0.00001 0.00001 0.00000 2.06076
R9 2.06049 0.00009 0.00030 -0.00010 0.00021 2.06070
A1 1.88964 -0.00002 -0.00006 0.00003 -0.00003 1.88961
A2 2.04257 0.00004 -0.00003 0.00013 0.00011 2.04267
A3 2.35098 -0.00002 0.00008 -0.00016 -0.00008 2.35090
A4 1.87639 0.00001 0.00008 -0.00009 -0.00001 1.87639
A5 1.88960 -0.00001 -0.00009 0.00011 0.00002 1.88963
A6 2.04260 0.00004 -0.00003 0.00011 0.00008 2.04268
A7 2.35098 -0.00003 0.00012 -0.00022 -0.00010 2.35088
A8 1.88469 -0.00002 -0.00004 -0.00005 -0.00008 1.88460
A9 2.12330 -0.00001 0.00013 -0.00015 -0.00002 2.12328
A10 2.27520 0.00002 -0.00009 0.00019 0.00010 2.27530
A11 1.88445 0.00003 0.00011 -0.00001 0.00010 1.88455
A12 2.12267 0.00004 0.00038 0.00016 0.00054 2.12321
A13 2.27607 -0.00007 -0.00049 -0.00016 -0.00064 2.27542
D1 -0.00027 0.00001 0.00022 0.00011 0.00033 0.00006
D2 3.14157 0.00000 -0.00008 0.00043 0.00035 -3.14126
D3 0.00007 0.00000 -0.00014 0.00035 0.00022 0.00028
D4 -3.14143 -0.00001 -0.00015 0.00000 -0.00015 -3.14158
D5 3.14134 0.00001 0.00024 -0.00004 0.00020 3.14153
D6 -0.00016 0.00001 0.00023 -0.00040 -0.00017 -0.00033
D7 0.00037 -0.00002 -0.00022 -0.00049 -0.00071 -0.00035
D8 3.14135 0.00001 0.00008 0.00064 0.00072 -3.14112
D9 -0.00033 0.00002 0.00014 0.00073 0.00087 0.00053
D10 3.14133 0.00001 0.00015 0.00040 0.00055 -3.14131
D11 -3.14116 -0.00002 -0.00024 -0.00069 -0.00093 3.14110
D12 0.00051 -0.00002 -0.00023 -0.00102 -0.00125 -0.00075
D13 0.00016 -0.00001 0.00000 -0.00064 -0.00064 -0.00048
D14 -3.14154 0.00000 0.00001 -0.00024 -0.00023 3.14141
D15 -3.14151 -0.00001 -0.00001 -0.00027 -0.00028 3.14139
D16 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010
Item Value Threshold Converged?
Maximum Force 0.000159 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.001002 0.001800 YES
RMS Displacement 0.000269 0.001200 YES
Predicted change in Energy=-1.399772D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4092 -DE/DX = 0.0001 !
! R2 R(1,5) 1.4974 -DE/DX = 0.0001 !
! R3 R(1,8) 1.2164 -DE/DX = 0.0002 !
! R4 R(2,3) 1.4092 -DE/DX = 0.0001 !
! R5 R(3,4) 1.4973 -DE/DX = 0.0001 !
! R6 R(3,7) 1.2165 -DE/DX = 0.0001 !
! R7 R(4,5) 1.3487 -DE/DX = 0.0001 !
! R8 R(4,6) 1.0905 -DE/DX = 0.0 !
! R9 R(5,9) 1.0904 -DE/DX = 0.0001 !
! A1 A(2,1,5) 108.2682 -DE/DX = 0.0 !
! A2 A(2,1,8) 117.0304 -DE/DX = 0.0 !
! A3 A(5,1,8) 134.7014 -DE/DX = 0.0 !
! A4 A(1,2,3) 107.5095 -DE/DX = 0.0 !
! A5 A(2,3,4) 108.2664 -DE/DX = 0.0 !
! A6 A(2,3,7) 117.0323 -DE/DX = 0.0 !
! A7 A(4,3,7) 134.7013 -DE/DX = 0.0 !
! A8 A(3,4,5) 107.9848 -DE/DX = 0.0 !
! A9 A(3,4,6) 121.6559 -DE/DX = 0.0 !
! A10 A(5,4,6) 130.3594 -DE/DX = 0.0 !
! A11 A(1,5,4) 107.9712 -DE/DX = 0.0 !
! A12 A(1,5,9) 121.6198 -DE/DX = 0.0 !
! A13 A(4,5,9) 130.409 -DE/DX = -0.0001 !
! D1 D(5,1,2,3) -0.0157 -DE/DX = 0.0 !
! D2 D(8,1,2,3) -180.001 -DE/DX = 0.0 !
! D3 D(2,1,5,4) 0.0038 -DE/DX = 0.0 !
! D4 D(2,1,5,9) -179.9906 -DE/DX = 0.0 !
! D5 D(8,1,5,4) 179.9854 -DE/DX = 0.0 !
! D6 D(8,1,5,9) -0.009 -DE/DX = 0.0 !
! D7 D(1,2,3,4) 0.0211 -DE/DX = 0.0 !
! D8 D(1,2,3,7) -180.014 -DE/DX = 0.0 !
! D9 D(2,3,4,5) -0.0191 -DE/DX = 0.0 !
! D10 D(2,3,4,6) -180.0151 -DE/DX = 0.0 !
! D11 D(7,3,4,5) 180.0249 -DE/DX = 0.0 !
! D12 D(7,3,4,6) 0.029 -DE/DX = 0.0 !
! D13 D(3,4,5,1) 0.0091 -DE/DX = 0.0 !
! D14 D(3,4,5,9) 180.0028 -DE/DX = 0.0 !
! D15 D(6,4,5,1) 180.0046 -DE/DX = 0.0 !
! D16 D(6,4,5,9) -0.0017 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.131473 -0.112887 -0.000072
2 8 0 -0.000038 -0.952951 0.000056
3 6 0 1.141474 -0.126710 -0.000224
4 6 0 0.687951 1.300286 -0.000017
5 6 0 -0.660675 1.308610 -0.000061
6 1 0 1.399258 2.126877 0.000069
7 8 0 2.224676 -0.680301 0.000102
8 8 0 -2.221274 -0.653313 0.000115
9 1 0 -1.362356 2.143201 0.000005
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.409203 0.000000
3 C 2.272989 1.409157 0.000000
4 C 2.303771 2.355930 1.497332 0.000000
5 C 1.497432 2.356077 2.303885 1.348652 0.000000
6 H 3.379518 3.382805 2.268283 1.090509 2.216503
7 O 3.403776 2.241358 1.216466 2.506840 3.504428
8 O 1.216440 2.241355 3.403731 3.504303 2.506913
9 H 2.267871 3.382613 3.379595 2.216814 1.090366
6 7 8 9
6 H 0.000000
7 O 2.926015 0.000000
8 O 4.564834 4.446031 0.000000
9 H 2.761662 4.564971 2.925446 0.000000
Stoichiometry C4H2O3
Framework group C1[X(C4H2O3)]
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 1.136489 -0.123686 0.000072
2 8 0 -0.000047 -0.956835 -0.000056
3 6 0 -1.136500 -0.123650 0.000224
4 6 0 -0.674284 1.300555 0.000018
5 6 0 0.674368 1.300655 0.000061
6 1 0 -1.380537 2.131468 -0.000069
7 8 0 -2.223057 -0.670626 -0.000102
8 8 0 2.222975 -0.670747 -0.000115
9 1 0 1.381125 2.130952 -0.000004
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3994644 2.4792615 1.7869620
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.56152 -1.46448 -1.39470 -1.28152 -0.99107
Alpha occ. eigenvalues -- -0.85102 -0.84154 -0.69443 -0.65608 -0.65402
Alpha occ. eigenvalues -- -0.61332 -0.57423 -0.56929 -0.56435 -0.47707
Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187
Alpha virt. eigenvalues -- -0.05949 0.03457 0.03506 0.04418 0.06286
Alpha virt. eigenvalues -- 0.08132 0.11909 0.12558 0.13333 0.17668
Alpha virt. eigenvalues -- 0.20776 0.21027
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 3.687732 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 6.252264 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 3.687641 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.153102 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.153073 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809196
7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9
1 C 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000
7 O 6.223911 0.000000 0.000000
8 O 0.000000 6.223895 0.000000
9 H 0.000000 0.000000 0.809186
Mulliken atomic charges:
1
1 C 0.312268
2 O -0.252264
3 C 0.312359
4 C -0.153102
5 C -0.153073
6 H 0.190804
7 O -0.223911
8 O -0.223895
9 H 0.190814
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.312268
2 O -0.252264
3 C 0.312359
4 C 0.037702
5 C 0.037740
7 O -0.223911
8 O -0.223895
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0008 Y= 4.5775 Z= 0.0009 Tot= 4.5775
N-N= 1.770258575823D+02 E-N=-3.014846897725D+02 KE=-2.375859408684D+01
1\1\GINC-CX1-29-9-1\FOpt\RAM1\ZDO\C4H2O3\SCAN-USER-1\13-Mar-2013\0\\#
opt am1 geom=connectivity\\Optimization 2\\0,1\C,-1.1314729672,-0.1128
866384,-0.0000717146\O,-0.0000379185,-0.9529507982,0.0000562658\C,1.14
14740481,-0.1267100812,-0.0002239729\C,0.6879508919,1.300286213,-0.000
0174277\C,-0.6606752018,1.3086101687,-0.0000608961\H,1.3992579483,2.12
68774447,0.0000690251\O,2.2246755215,-0.6803011934,0.0001022048\O,-2.2
212737363,-0.6533130216,0.0001153038\H,-1.3623559558,2.1432012665,0.00
00047817\\Version=EM64L-G09RevC.01\State=1-A\HF=-0.1218241\RMSD=4.451e
-09\RMSF=6.295e-05\Dipole=0.0106861,1.800914,-0.0003601\PG=C01 [X(C4H2
O3)]\\@
You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 14:23:06 2013.