.log File
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Entering Gaussian System, Link 0=g03
Initial command:
/cm/shared/apps/gaussian/g03e01/l1.exe /local/2044020.head5.cm.cluster/2044020.head5.cm.cluster/Gau-17514.inp -scrdir=/local/2044020.head5.cm.cluster/2044020.head5.cm.cluster/
Entering Link 1 = /cm/shared/apps/gaussian/g03e01/l1.exe PID= 17522.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: AM64L-G03RevE.01 11-Sep-2007
7-Mar-2018
******************************************
%nosave
%mem=200MW
%chk=C3OH6-XYZ.chk
%nproc=1
Will use up to 1 processors via shared memory.
--------------------------
# opt freq mp2/6-31+g(d,p)
--------------------------
1/18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=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=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=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=20/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
--------------------------
Enol_geometry_optimization
--------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 0.
C 0. 0. 1.45
C 1.36708 0. -0.48333
O -0.65997 -1.14309 -0.46667
H -1.55564 -1.14309 -0.15
H 1.36708 0. -1.57233
H 1.88043 0.88917 -0.12033
H 1.88043 -0.88917 -0.12033
H 0.51336 0.88917 1.813
H -1.02672 0. 1.813
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.45 estimate D2E/DX2 !
! R2 R(1,3) 1.45 estimate D2E/DX2 !
! R3 R(1,4) 1.4 estimate D2E/DX2 !
! R4 R(2,9) 1.089 estimate D2E/DX2 !
! R5 R(2,10) 1.089 estimate D2E/DX2 !
! R6 R(3,6) 1.089 estimate D2E/DX2 !
! R7 R(3,7) 1.089 estimate D2E/DX2 !
! R8 R(3,8) 1.089 estimate D2E/DX2 !
! R9 R(4,5) 0.95 estimate D2E/DX2 !
! A1 A(2,1,3) 109.471 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(3,1,4) 109.4713 estimate D2E/DX2 !
! A4 A(1,2,9) 109.4712 estimate D2E/DX2 !
! A5 A(1,2,10) 109.4712 estimate D2E/DX2 !
! A6 A(9,2,10) 109.4712 estimate D2E/DX2 !
! A7 A(1,3,6) 109.4712 estimate D2E/DX2 !
! A8 A(1,3,7) 109.4712 estimate D2E/DX2 !
! A9 A(1,3,8) 109.4712 estimate D2E/DX2 !
! A10 A(6,3,7) 109.4712 estimate D2E/DX2 !
! A11 A(6,3,8) 109.4712 estimate D2E/DX2 !
! A12 A(7,3,8) 109.4712 estimate D2E/DX2 !
! A13 A(1,4,5) 109.4712 estimate D2E/DX2 !
! D1 D(3,1,2,9) 60.0 estimate D2E/DX2 !
! D2 D(3,1,2,10) 180.0 estimate D2E/DX2 !
! D3 D(4,1,2,9) 180.0 estimate D2E/DX2 !
! D4 D(4,1,2,10) -60.0 estimate D2E/DX2 !
! D5 D(2,1,3,6) 180.0 estimate D2E/DX2 !
! D6 D(2,1,3,7) -60.0 estimate D2E/DX2 !
! D7 D(2,1,3,8) 60.0 estimate D2E/DX2 !
! D8 D(4,1,3,6) 60.0001 estimate D2E/DX2 !
! D9 D(4,1,3,7) -180.0 estimate D2E/DX2 !
! D10 D(4,1,3,8) -59.9999 estimate D2E/DX2 !
! D11 D(2,1,4,5) 60.0002 estimate D2E/DX2 !
! D12 D(3,1,4,5) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 44 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 6 0 0.000000 0.000000 1.450000
3 6 0 1.367075 0.000000 -0.483328
4 8 0 -0.659966 -1.143095 -0.466667
5 1 0 -1.555636 -1.143094 -0.150003
6 1 0 1.367079 0.000000 -1.572328
7 1 0 1.880433 0.889165 -0.120326
8 1 0 1.880433 -0.889165 -0.120326
9 1 0 0.513360 0.889165 1.813000
10 1 0 -1.026719 0.000000 1.813000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.450000 0.000000
3 C 1.450000 2.367837 0.000000
4 O 1.400000 2.327194 2.327196 0.000000
5 H 1.936277 2.507325 3.155948 0.950000 0.000000
6 H 2.083536 3.317133 1.089000 2.576444 3.445567
7 H 2.083536 2.606255 1.089000 3.271645 3.992183
8 H 2.083536 2.606255 1.089000 2.576443 3.445567
9 H 2.083536 1.089000 2.606255 3.271644 3.502028
10 H 2.083536 1.089000 3.317133 2.576442 2.332337
6 7 8 9 10
6 H 0.000000
7 H 1.778330 0.000000
8 H 1.778330 1.778330 0.000000
9 H 3.602762 2.367834 2.961266 0.000000
10 H 4.146169 3.602762 3.602762 1.778330 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.033575 0.011754 -0.365412
2 6 0 -0.545229 1.252260 0.184001
3 6 0 1.344837 -0.167467 0.047336
4 8 0 -0.804052 -1.059088 0.103271
5 1 0 -1.707150 -0.941666 -0.167151
6 1 0 1.729110 -1.099129 -0.365291
7 1 0 1.944156 0.665496 -0.317233
8 1 0 1.396478 -0.203369 1.134518
9 1 0 0.054093 2.085222 -0.180568
10 1 0 -1.580464 1.386865 -0.125985
---------------------------------------------------------------------
Rotational constants (GHZ): 10.2359883 9.3571037 5.2759905
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.9248963231 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.855178308 A.U. after 15 cycles
Convg = 0.5401D-08 -V/T = 2.0017
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.38717298D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2598387553D-01 E2= -0.7632243995D-01
alpha-beta T2 = 0.1634093790D+00 E2= -0.4757469018D+00
beta-beta T2 = 0.2598387553D-01 E2= -0.7632243995D-01
ANorm= 0.1102441441D+01
E2 = -0.6283917817D+00 EUMP2 = -0.19248357008970D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
1 vectors were produced by pass 14.
Inv2: IOpt= 1 Iter= 1 AM= 3.83D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 15 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 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) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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 -- -20.59571 -11.32091 -11.23276 -11.22502 -1.39659
Alpha occ. eigenvalues -- -1.06549 -0.93385 -0.79069 -0.66463 -0.63202
Alpha occ. eigenvalues -- -0.61934 -0.55306 -0.54469 -0.51402 -0.48026
Alpha occ. eigenvalues -- -0.33745
Alpha virt. eigenvalues -- 0.04798 0.08483 0.09404 0.10278 0.11662
Alpha virt. eigenvalues -- 0.13565 0.14030 0.14440 0.16823 0.17687
Alpha virt. eigenvalues -- 0.18032 0.21804 0.23394 0.30523 0.31263
Alpha virt. eigenvalues -- 0.33608 0.34738 0.37717 0.40712 0.41677
Alpha virt. eigenvalues -- 0.42707 0.46231 0.46550 0.48840 0.51045
Alpha virt. eigenvalues -- 0.51783 0.81493 0.84786 0.87913 0.92188
Alpha virt. eigenvalues -- 0.95645 0.97230 0.98884 1.01826 1.03656
Alpha virt. eigenvalues -- 1.16506 1.20728 1.22241 1.25437 1.28216
Alpha virt. eigenvalues -- 1.28763 1.35444 1.39355 1.43931 1.48462
Alpha virt. eigenvalues -- 1.49950 1.60663 1.65545 1.73313 1.80238
Alpha virt. eigenvalues -- 1.84321 1.91356 2.01105 2.06089 2.13816
Alpha virt. eigenvalues -- 2.22361 2.27757 2.31615 2.34019 2.36579
Alpha virt. eigenvalues -- 2.39202 2.41853 2.43514 2.48642 2.53269
Alpha virt. eigenvalues -- 2.62625 2.71671 2.73667 2.77743 2.85085
Alpha virt. eigenvalues -- 2.87270 2.98921 3.02197 3.03268 3.08693
Alpha virt. eigenvalues -- 3.15228 3.20258 3.26522 3.37270 3.44067
Alpha virt. eigenvalues -- 3.62599 3.67657 3.80034 3.82652 3.87250
Alpha virt. eigenvalues -- 3.90930 4.67062 4.80813 4.85790 5.02788
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.476676 0.335007 -0.014412 0.194269 -0.015736 -0.035751
2 C 0.335007 5.397545 -0.011553 -0.114019 -0.021394 0.025077
3 C -0.014412 -0.011553 5.285294 -0.119210 0.029002 0.375104
4 O 0.194269 -0.114019 -0.119210 8.302653 0.273636 -0.004492
5 H -0.015736 -0.021394 0.029002 0.273636 0.366183 -0.000199
6 H -0.035751 0.025077 0.375104 -0.004492 -0.000199 0.550231
7 H -0.103118 0.013704 0.443680 0.011026 -0.000202 -0.022084
8 H 0.025131 -0.058022 0.399293 -0.003945 -0.000081 -0.027445
9 H -0.077306 0.408409 0.010416 0.012927 -0.000095 -0.000048
10 H -0.002963 0.354861 0.016138 -0.015134 0.004118 -0.000193
7 8 9 10
1 C -0.103118 0.025131 -0.077306 -0.002963
2 C 0.013704 -0.058022 0.408409 0.354861
3 C 0.443680 0.399293 0.010416 0.016138
4 O 0.011026 -0.003945 0.012927 -0.015134
5 H -0.000202 -0.000081 -0.000095 0.004118
6 H -0.022084 -0.027445 -0.000048 -0.000193
7 H 0.544950 -0.024718 0.000146 0.000084
8 H -0.024718 0.508473 0.000644 0.000000
9 H 0.000146 0.000644 0.554964 -0.035413
10 H 0.000084 0.000000 -0.035413 0.562754
Mulliken atomic charges:
1
1 C 0.218204
2 C -0.329614
3 C -0.413752
4 O -0.537711
5 H 0.364768
6 H 0.139800
7 H 0.136532
8 H 0.180671
9 H 0.125356
10 H 0.115747
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.218204
2 C -0.088511
3 C 0.043250
4 O -0.172943
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 278.4379
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.3429 Y= 0.5408 Z= -0.8737 Tot= 1.0832
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -21.0955 YY= -28.0471 ZZ= -27.3203
XY= 0.8876 XZ= 1.1733 YZ= 0.4292
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.3921 YY= -2.5595 ZZ= -1.8327
XY= 0.8876 XZ= 1.1733 YZ= 0.4292
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -13.1911 YYY= -2.1548 ZZZ= 1.8940 XYY= 0.2812
XXY= -4.8981 XXZ= -1.5168 XZZ= 0.6022 YZZ= -4.1312
YYZ= -1.5774 XYZ= -0.6816
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -155.8205 YYYY= -163.0066 ZZZZ= -44.5084 XXXY= 14.5597
XXXZ= 2.7948 YYYX= 5.9288 YYYZ= -1.4860 ZZZX= 1.6374
ZZZY= 0.2199 XXYY= -50.5741 XXZZ= -36.4312 YYZZ= -36.7330
XXYZ= 0.1888 YYXZ= -0.2392 ZZXY= 2.6334
N-N= 1.209248963231D+02 E-N=-6.912825299033D+02 KE= 1.915353853247D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.014768159 -0.087687729 0.115781580
2 6 -0.043941309 0.078810065 -0.056719254
3 6 0.028683085 0.018251770 -0.041218638
4 8 -0.001666380 0.017712196 -0.043983691
5 1 -0.017328747 -0.001863252 0.009118561
6 1 0.007343353 0.000560912 -0.002422335
7 1 0.002774730 -0.001411332 -0.002014187
8 1 -0.000422592 0.000896851 -0.004443923
9 1 0.009416393 -0.005828118 0.009917826
10 1 0.000373307 -0.019441363 0.015984061
-------------------------------------------------------------------
Cartesian Forces: Max 0.115781580 RMS 0.036107950
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.052883228 RMS 0.019835980
Search for a local minimum.
Step number 1 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.01427 0.01427 0.01692 0.04798 0.05911
Eigenvalues --- 0.07904 0.07904 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.17635 0.20641
Eigenvalues --- 0.34928 0.34928 0.34928 0.34928 0.34928
Eigenvalues --- 0.38245 0.38245 0.45621 0.576811000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-7.11115879D-02.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.432
Iteration 1 RMS(Cart)= 0.05442987 RMS(Int)= 0.00294267
Iteration 2 RMS(Cart)= 0.00237310 RMS(Int)= 0.00205229
Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00205229
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00205229
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.74010 -0.03082 0.00000 -0.02937 -0.02937 2.71073
R2 2.74010 0.05288 0.00000 0.05041 0.05041 2.79051
R3 2.64562 0.00764 0.00000 0.00626 0.00626 2.65188
R4 2.05791 0.00299 0.00000 0.00307 0.00307 2.06098
R5 2.05791 0.00498 0.00000 0.00512 0.00512 2.06303
R6 2.05791 0.00242 0.00000 0.00249 0.00249 2.06040
R7 2.05791 -0.00052 0.00000 -0.00053 -0.00053 2.05738
R8 2.05791 -0.00241 0.00000 -0.00248 -0.00248 2.05543
R9 1.79524 0.01938 0.00000 0.01293 0.01293 1.80817
A1 1.91063 0.04021 0.00000 0.08826 0.08455 1.99518
A2 1.91063 0.02089 0.00000 0.06964 0.06561 1.97624
A3 1.91063 -0.01425 0.00000 0.00551 -0.00109 1.90955
A4 1.91063 0.01920 0.00000 0.04776 0.04507 1.95570
A5 1.91063 0.03099 0.00000 0.06982 0.06717 1.97781
A6 1.91063 -0.00056 0.00000 0.02267 0.01824 1.92887
A7 1.91063 0.00936 0.00000 0.01744 0.01740 1.92803
A8 1.91063 0.00372 0.00000 0.00733 0.00728 1.91791
A9 1.91063 0.00031 0.00000 0.00028 0.00027 1.91090
A10 1.91063 -0.00578 0.00000 -0.01019 -0.01028 1.90036
A11 1.91063 -0.00573 0.00000 -0.01145 -0.01147 1.89917
A12 1.91063 -0.00188 0.00000 -0.00340 -0.00341 1.90722
A13 1.91063 0.00036 0.00000 0.00068 0.00068 1.91132
D1 1.04720 -0.02094 0.00000 -0.08104 -0.08516 0.96204
D2 3.14159 0.00911 0.00000 0.01873 0.01787 -3.12373
D3 3.14159 -0.00099 0.00000 0.02240 0.02326 -3.11834
D4 -1.04720 0.02907 0.00000 0.12216 0.12628 -0.92091
D5 3.14159 0.02126 0.00000 0.07550 0.07548 -3.06611
D6 -1.04720 0.02220 0.00000 0.07818 0.07822 -0.96898
D7 1.04720 0.02237 0.00000 0.07868 0.07868 1.12588
D8 1.04720 -0.02021 0.00000 -0.06721 -0.06725 0.97995
D9 -3.14159 -0.01928 0.00000 -0.06453 -0.06450 3.07709
D10 -1.04720 -0.01911 0.00000 -0.06403 -0.06404 -1.11124
D11 1.04720 -0.02951 0.00000 -0.09108 -0.09064 0.95657
D12 3.14159 0.02380 0.00000 0.06303 0.06259 -3.07901
Item Value Threshold Converged?
Maximum Force 0.052883 0.000450 NO
RMS Force 0.019836 0.000300 NO
Maximum Displacement 0.106318 0.001800 NO
RMS Displacement 0.053530 0.001200 NO
Predicted change in Energy=-2.740536D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.022369 -0.041412 0.044068
2 6 0 -0.043378 0.038462 1.474789
3 6 0 1.393109 -0.010562 -0.504279
4 8 0 -0.665095 -1.146495 -0.480782
5 1 0 -1.570143 -1.136691 -0.170396
6 1 0 1.367531 0.002372 -1.594221
7 1 0 1.912414 0.879688 -0.153441
8 1 0 1.934979 -0.894902 -0.176587
9 1 0 0.476911 0.916051 1.860276
10 1 0 -1.062639 -0.003535 1.863594
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.434456 0.000000
3 C 1.476673 2.445937 0.000000
4 O 1.403312 2.369581 2.350979 0.000000
5 H 1.944666 2.533501 3.187555 0.956842 0.000000
6 H 2.120228 3.377986 1.090318 2.586737 3.457552
7 H 2.111801 2.680283 1.088719 3.294864 4.024211
8 H 2.105994 2.740822 1.087687 2.629871 3.513457
9 H 2.102844 1.090625 2.699843 3.322473 3.539464
10 H 2.118809 1.091708 3.411388 2.638276 2.383007
6 7 8 9 10
6 H 0.000000
7 H 1.772689 0.000000
8 H 1.771097 1.774885 0.000000
9 H 3.682602 2.473267 3.091008 0.000000
10 H 4.226375 3.701277 3.733977 1.793282 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.047941 0.027218 -0.308128
2 6 0 -0.778597 1.168542 0.162177
3 6 0 1.387591 0.039487 0.037791
4 8 0 -0.613055 -1.194136 0.089646
5 1 0 -1.529476 -1.226290 -0.183640
6 1 0 1.895677 -0.813459 -0.412906
7 1 0 1.848348 0.956455 -0.325778
8 1 0 1.500961 -0.015444 1.118158
9 1 0 -0.336455 2.106046 -0.177030
10 1 0 -1.840935 1.134298 -0.087001
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8896376 9.2010767 5.0725020
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 119.7202071942 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.885325573 A.U. after 15 cycles
Convg = 0.2210D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.36942303D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2561825839D-01 E2= -0.7569166606D-01
alpha-beta T2 = 0.1600144822D+00 E2= -0.4725308596D+00
beta-beta T2 = 0.2561825839D-01 E2= -0.7569166606D-01
ANorm= 0.1100568489D+01
E2 = -0.6239141917D+00 EUMP2 = -0.19250923976514D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
1 vectors were produced by pass 14.
Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 15 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.018212147 -0.074652993 0.091992563
2 6 -0.032943213 0.062391348 -0.055731983
3 6 0.009937186 0.016891805 -0.026055162
4 8 -0.000251162 0.021192121 -0.029067486
5 1 -0.010063644 -0.001338190 0.006850502
6 1 0.002940570 0.000431425 -0.000414645
7 1 0.001736724 -0.000936177 -0.000350324
8 1 -0.000775460 -0.000558850 -0.001786875
9 1 0.007246452 -0.007348972 0.005522671
10 1 0.003960399 -0.016071516 0.009040740
-------------------------------------------------------------------
Cartesian Forces: Max 0.091992563 RMS 0.029136614
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.037895133 RMS 0.013730100
Search for a local minimum.
Step number 2 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 9.37D-01 RLast= 2.99D-01 DXMaxT set to 4.24D-01
Maximum step size ( 0.424) exceeded in linear search.
-- Step size scaled by 0.709
Quartic linear search produced a step of 1.41756.
Iteration 1 RMS(Cart)= 0.06945874 RMS(Int)= 0.00785883
Iteration 2 RMS(Cart)= 0.00471928 RMS(Int)= 0.00668617
Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00668616
Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00668616
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.71073 -0.03790 -0.04164 0.00000 -0.04164 2.66909
R2 2.79051 0.02380 0.07145 0.00000 0.07145 2.86196
R3 2.65188 -0.00227 0.00887 0.00000 0.00887 2.66075
R4 2.06098 -0.00050 0.00435 0.00000 0.00435 2.06534
R5 2.06303 0.00014 0.00725 0.00000 0.00725 2.07028
R6 2.06040 0.00035 0.00353 0.00000 0.00353 2.06393
R7 2.05738 -0.00005 -0.00075 0.00000 -0.00075 2.05663
R8 2.05543 -0.00047 -0.00352 0.00000 -0.00352 2.05191
R9 1.80817 0.01173 0.01833 0.00000 0.01833 1.82650
A1 1.99518 0.02346 0.11985 0.00000 0.10701 2.10219
A2 1.97624 0.01485 0.09301 0.00000 0.07987 2.05611
A3 1.90955 -0.01138 -0.00154 0.00000 -0.02202 1.88753
A4 1.95570 0.01149 0.06389 0.00000 0.05344 2.00914
A5 1.97781 0.01817 0.09522 0.00000 0.08501 2.06282
A6 1.92887 0.00076 0.02585 0.00000 0.01175 1.94062
A7 1.92803 0.00386 0.02466 0.00000 0.02450 1.95253
A8 1.91791 0.00231 0.01032 0.00000 0.01016 1.92808
A9 1.91090 -0.00121 0.00038 0.00000 0.00035 1.91125
A10 1.90036 -0.00228 -0.01457 0.00000 -0.01484 1.88552
A11 1.89917 -0.00213 -0.01625 0.00000 -0.01629 1.88288
A12 1.90722 -0.00063 -0.00483 0.00000 -0.00485 1.90237
A13 1.91132 -0.00095 0.00097 0.00000 0.00097 1.91228
D1 0.96204 -0.01831 -0.12072 0.00000 -0.13293 0.82911
D2 -3.12373 0.00696 0.02533 0.00000 0.02169 -3.10204
D3 -3.11834 -0.00099 0.03297 0.00000 0.03661 -3.08173
D4 -0.92091 0.02429 0.17901 0.00000 0.19122 -0.72969
D5 -3.06611 0.01497 0.10700 0.00000 0.10584 -2.96027
D6 -0.96898 0.01607 0.11088 0.00000 0.10992 -0.85905
D7 1.12588 0.01597 0.11154 0.00000 0.11047 1.23635
D8 0.97995 -0.01436 -0.09532 0.00000 -0.09436 0.88560
D9 3.07709 -0.01326 -0.09144 0.00000 -0.09028 2.98681
D10 -1.11124 -0.01337 -0.09079 0.00000 -0.08973 -1.20097
D11 0.95657 -0.01996 -0.12848 0.00000 -0.12541 0.83116
D12 -3.07901 0.01401 0.08872 0.00000 0.08565 -2.99336
Item Value Threshold Converged?
Maximum Force 0.037895 0.000450 NO
RMS Force 0.013730 0.000300 NO
Maximum Displacement 0.131291 0.001800 NO
RMS Displacement 0.068007 0.001200 NO
Predicted change in Energy=-2.041846D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.051324 -0.094402 0.109387
2 6 0 -0.099641 0.085756 1.502114
3 6 0 1.422840 -0.025083 -0.529205
4 8 0 -0.662765 -1.144806 -0.498244
5 1 0 -1.582927 -1.123826 -0.203179
6 1 0 1.363254 -0.001016 -1.619500
7 1 0 1.950862 0.868132 -0.200870
8 1 0 1.999293 -0.900612 -0.246063
9 1 0 0.427296 0.948179 1.918115
10 1 0 -1.103478 -0.009346 1.930468
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.412422 0.000000
3 C 1.514484 2.540963 0.000000
4 O 1.408008 2.415124 2.367380 0.000000
5 H 1.956575 2.563445 3.216856 0.966541 0.000000
6 H 2.172310 3.448487 1.092187 2.582677 3.456392
7 H 2.151971 2.777918 1.088322 3.312310 4.056546
8 H 2.137968 2.904233 1.085826 2.685104 3.589424
9 H 2.121280 1.092929 2.815622 3.377516 3.582470
10 H 2.158041 1.095546 3.525979 2.717010 2.454463
6 7 8 9 10
6 H 0.000000
7 H 1.764429 0.000000
8 H 1.760724 1.769984 0.000000
9 H 3.780437 2.611084 3.251595 0.000000
10 H 4.322859 3.826430 3.893435 1.805624 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.076056 -0.043813 -0.230597
2 6 0 1.031597 -1.018973 0.131262
3 6 0 -1.397575 -0.281063 0.025891
4 8 0 0.362948 1.300994 0.072180
5 1 0 1.263405 1.511158 -0.209263
6 1 0 -2.021912 0.468266 -0.465619
7 1 0 -1.694974 -1.261196 -0.341989
8 1 0 -1.592755 -0.229803 1.092801
9 1 0 0.791745 -2.039974 -0.176180
10 1 0 2.090438 -0.793309 -0.036529
---------------------------------------------------------------------
Rotational constants (GHZ): 9.7281766 8.8441130 4.8591228
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 118.4000809355 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.912025275 A.U. after 15 cycles
Convg = 0.6685D-08 -V/T = 2.0035
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.35746726D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2522937811D-01 E2= -0.7502359587D-01
alpha-beta T2 = 0.1564847785D+00 E2= -0.4692378638D+00
beta-beta T2 = 0.2522937811D-01 E2= -0.7502359587D-01
ANorm= 0.1098609819D+01
E2 = -0.6192850556D+00 EUMP2 = -0.19253131033072D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
1 vectors were produced by pass 14.
Inv2: IOpt= 1 Iter= 1 AM= 3.69D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 15 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.020706160 -0.056993031 0.056391407
2 6 -0.020379882 0.044579656 -0.047787156
3 6 -0.007789445 0.015377827 -0.007481037
4 8 -0.002422569 0.022648994 -0.010843488
5 1 -0.000517397 -0.001267141 0.004016202
6 1 -0.002703495 0.000193874 0.002293498
7 1 0.000856995 -0.000352345 0.001706646
8 1 -0.000654327 -0.002250713 0.001028924
9 1 0.005517269 -0.009437076 0.000448834
10 1 0.007386690 -0.012500046 0.000226169
-------------------------------------------------------------------
Cartesian Forces: Max 0.056993031 RMS 0.020739884
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.042768051 RMS 0.010012100
Search for a local minimum.
Step number 3 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 3
Maximum step size ( 0.424) exceeded in linear search.
-- Step size scaled by 0.643
Quartic linear search produced a step of 1.00899.
Iteration 1 RMS(Cart)= 0.06205559 RMS(Int)= 0.00831140
Iteration 2 RMS(Cart)= 0.00486762 RMS(Int)= 0.00720533
Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00720532
Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00720532
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.66909 -0.04277 -0.04201 0.00000 -0.04201 2.62708
R2 2.86196 -0.00769 0.07210 0.00000 0.07210 2.93406
R3 2.66075 -0.01151 0.00895 0.00000 0.00895 2.66970
R4 2.06534 -0.00462 0.00439 0.00000 0.00439 2.06973
R5 2.07028 -0.00559 0.00732 0.00000 0.00732 2.07760
R6 2.06393 -0.00214 0.00356 0.00000 0.00356 2.06750
R7 2.05663 0.00064 -0.00076 0.00000 -0.00076 2.05587
R8 2.05191 0.00174 -0.00355 0.00000 -0.00355 2.04836
R9 1.82650 0.00169 0.01849 0.00000 0.01849 1.84499
A1 2.10219 0.00604 0.10797 0.00000 0.09367 2.19586
A2 2.05611 0.00699 0.08058 0.00000 0.06642 2.12253
A3 1.88753 -0.00179 -0.02222 0.00000 -0.04269 1.84484
A4 2.00914 0.00479 0.05392 0.00000 0.04162 2.05076
A5 2.06282 0.00445 0.08577 0.00000 0.07373 2.13655
A6 1.94062 0.00458 0.01185 0.00000 -0.00265 1.93797
A7 1.95253 -0.00357 0.02472 0.00000 0.02454 1.97706
A8 1.92808 0.00101 0.01025 0.00000 0.01007 1.93814
A9 1.91125 -0.00221 0.00035 0.00000 0.00032 1.91157
A10 1.88552 0.00207 -0.01497 0.00000 -0.01528 1.87023
A11 1.88288 0.00226 -0.01643 0.00000 -0.01647 1.86641
A12 1.90237 0.00060 -0.00490 0.00000 -0.00492 1.89745
A13 1.91228 -0.00212 0.00098 0.00000 0.00098 1.91326
D1 0.82911 -0.01524 -0.13413 0.00000 -0.14620 0.68290
D2 -3.10204 0.00344 0.02188 0.00000 0.01663 -3.08541
D3 -3.08173 -0.00048 0.03694 0.00000 0.04219 -3.03954
D4 -0.72969 0.01820 0.19294 0.00000 0.20502 -0.52467
D5 -2.96027 0.00854 0.10680 0.00000 0.10440 -2.85587
D6 -0.85905 0.00947 0.11091 0.00000 0.10873 -0.75032
D7 1.23635 0.00944 0.11146 0.00000 0.10917 1.34552
D8 0.88560 -0.00804 -0.09521 0.00000 -0.09302 0.79258
D9 2.98681 -0.00711 -0.09109 0.00000 -0.08869 2.89812
D10 -1.20097 -0.00714 -0.09054 0.00000 -0.08825 -1.28922
D11 0.83116 -0.01108 -0.12654 0.00000 -0.12127 0.70989
D12 -2.99336 0.00469 0.08642 0.00000 0.08115 -2.91221
Item Value Threshold Converged?
Maximum Force 0.042768 0.000450 NO
RMS Force 0.010012 0.000300 NO
Maximum Displacement 0.129608 0.001800 NO
RMS Displacement 0.061558 0.001200 NO
Predicted change in Energy=-8.314965D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.077247 -0.141761 0.177972
2 6 0 -0.150495 0.124662 1.523253
3 6 0 1.445023 -0.039340 -0.549610
4 8 0 -0.650105 -1.136107 -0.513465
5 1 0 -1.587439 -1.104985 -0.242081
6 1 0 1.354079 -0.013637 -1.639593
7 1 0 1.980115 0.859571 -0.250936
8 1 0 2.051797 -0.903206 -0.303636
9 1 0 0.380116 0.973547 1.967579
10 1 0 -1.134280 -0.015769 1.993539
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.390190 0.000000
3 C 1.552636 2.620942 0.000000
4 O 1.412746 2.446910 2.365114 0.000000
5 H 1.968610 2.587131 3.228932 0.976326 0.000000
6 H 2.224918 3.505205 1.094072 2.558292 3.434619
7 H 2.192609 2.868333 1.087920 3.312055 4.072714
8 H 2.170390 3.040415 1.083948 2.720026 3.645345
9 H 2.130337 1.095253 2.914826 3.415784 3.615822
10 H 2.186310 1.099419 3.622287 2.788306 2.527794
6 7 8 9 10
6 H 0.000000
7 H 1.755785 0.000000
8 H 1.750122 1.765021 0.000000
9 H 3.864561 2.737662 3.387497 0.000000
10 H 4.403588 3.937428 4.026865 1.809093 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.109547 -0.056696 -0.156979
2 6 0 1.198448 -0.881595 0.100829
3 6 0 -1.384212 -0.443515 0.015452
4 8 0 0.170368 1.338428 0.056985
5 1 0 1.036610 1.678031 -0.238832
6 1 0 -2.069033 0.234985 -0.501899
7 1 0 -1.575152 -1.444400 -0.365784
8 1 0 -1.646567 -0.415867 1.066807
9 1 0 1.111526 -1.936543 -0.180432
10 1 0 2.236968 -0.532791 0.008447
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8110501 8.4320295 4.7115909
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 117.4414367562 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.924760744 A.U. after 14 cycles
Convg = 0.6652D-08 -V/T = 2.0041
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.38238335D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2495107387D-01 E2= -0.7454728312D-01
alpha-beta T2 = 0.1541293476D+00 E2= -0.4670897984D+00
beta-beta T2 = 0.2495107387D-01 E2= -0.7454728312D-01
ANorm= 0.1097283690D+01
E2 = -0.6161843646D+00 EUMP2 = -0.19254094510859D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
Inv2: IOpt= 1 Iter= 1 AM= 3.04D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 14 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.022325099 -0.041694873 0.018212198
2 6 -0.011184473 0.032540941 -0.033399994
3 6 -0.017565463 0.014666335 0.007970142
4 8 -0.008597930 0.021090940 0.004464309
5 1 0.008324865 -0.001763229 0.001798509
6 1 -0.007806132 -0.000048172 0.004946848
7 1 0.000508400 0.000197937 0.003574491
8 1 -0.000188549 -0.003680391 0.003313335
9 1 0.004883868 -0.011282410 -0.003460095
10 1 0.009300316 -0.010027078 -0.007419743
-------------------------------------------------------------------
Cartesian Forces: Max 0.041694873 RMS 0.014830005
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.041188360 RMS 0.011014609
Search for a local minimum.
Step number 4 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
Eigenvalues --- 0.01423 0.01435 0.01681 0.02467 0.03298
Eigenvalues --- 0.07401 0.07716 0.15735 0.15999 0.16000
Eigenvalues --- 0.16000 0.16001 0.16627 0.21500 0.22669
Eigenvalues --- 0.33583 0.34928 0.34928 0.34929 0.34931
Eigenvalues --- 0.35116 0.39848 0.45727 0.575221000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.20019652D-02.
Quartic linear search produced a step of 0.48535.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.955
Iteration 1 RMS(Cart)= 0.06320176 RMS(Int)= 0.01652947
Iteration 2 RMS(Cart)= 0.01133599 RMS(Int)= 0.00570670
Iteration 3 RMS(Cart)= 0.00030946 RMS(Int)= 0.00569961
Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00569961
Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00569961
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.62708 -0.04119 -0.02039 -0.09334 -0.11373 2.51335
R2 2.93406 -0.03062 0.03499 -0.10169 -0.06670 2.86735
R3 2.66970 -0.01653 0.00435 -0.03858 -0.03424 2.63547
R4 2.06973 -0.00778 0.00213 -0.02371 -0.02158 2.04815
R5 2.07760 -0.01022 0.00355 -0.03169 -0.02814 2.04947
R6 2.06750 -0.00428 0.00173 -0.01350 -0.01177 2.05573
R7 2.05587 0.00139 -0.00037 0.00436 0.00399 2.05986
R8 2.04836 0.00358 -0.00172 0.01142 0.00970 2.05806
R9 1.84499 -0.00755 0.00898 -0.01954 -0.01057 1.83442
A1 2.19586 -0.00742 0.04546 -0.03226 0.00107 2.19693
A2 2.12253 -0.00095 0.03224 0.00428 0.02464 2.14716
A3 1.84484 0.01198 -0.02072 0.09112 0.05805 1.90290
A4 2.05076 0.00146 0.02020 0.02892 0.03473 2.08549
A5 2.13655 -0.00503 0.03579 -0.02063 0.00081 2.13736
A6 1.93797 0.00920 -0.00129 0.09576 0.07940 2.01736
A7 1.97706 -0.01049 0.01191 -0.07096 -0.05945 1.91761
A8 1.93814 0.00030 0.00489 0.00030 0.00513 1.94327
A9 1.91157 -0.00271 0.00016 -0.01644 -0.01664 1.89494
A10 1.87023 0.00596 -0.00742 0.04171 0.03419 1.90442
A11 1.86641 0.00621 -0.00799 0.03959 0.03089 1.89731
A12 1.89745 0.00144 -0.00239 0.01065 0.00825 1.90570
A13 1.91326 -0.00272 0.00047 -0.01589 -0.01542 1.89784
D1 0.68290 -0.01261 -0.07096 -0.20765 -0.28170 0.40121
D2 -3.08541 0.00071 0.00807 0.01155 0.02046 -3.06495
D3 -3.03954 -0.00078 0.02048 -0.03818 -0.01853 -3.05807
D4 -0.52467 0.01254 0.09951 0.18103 0.28362 -0.24105
D5 -2.85587 0.00428 0.05067 0.08347 0.13425 -2.72162
D6 -0.75032 0.00486 0.05277 0.08790 0.14057 -0.60975
D7 1.34552 0.00508 0.05299 0.09065 0.14321 1.48873
D8 0.79258 -0.00353 -0.04515 -0.04713 -0.09188 0.70069
D9 2.89812 -0.00295 -0.04305 -0.04270 -0.08557 2.81256
D10 -1.28922 -0.00273 -0.04283 -0.03994 -0.08292 -1.37214
D11 0.70989 -0.00595 -0.05886 -0.14516 -0.20508 0.50481
D12 -2.91221 -0.00111 0.03938 -0.03607 0.00438 -2.90783
Item Value Threshold Converged?
Maximum Force 0.041188 0.000450 NO
RMS Force 0.011015 0.000300 NO
Maximum Displacement 0.155699 0.001800 NO
RMS Displacement 0.070236 0.001200 NO
Predicted change in Energy=-1.376089D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.109994 -0.205172 0.191978
2 6 0 -0.160754 0.163480 1.440861
3 6 0 1.441476 -0.036971 -0.515960
4 8 0 -0.669480 -1.119097 -0.516648
5 1 0 -1.583053 -1.067043 -0.192608
6 1 0 1.287628 -0.015126 -1.592650
7 1 0 1.941203 0.881536 -0.208078
8 1 0 2.074682 -0.888460 -0.270785
9 1 0 0.437179 0.935751 1.910723
10 1 0 -1.112815 -0.045921 1.916190
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.330007 0.000000
3 C 1.517338 2.537020 0.000000
4 O 1.394628 2.394921 2.372159 0.000000
5 H 1.938333 2.491052 3.211445 0.970735 0.000000
6 H 2.146586 3.366288 1.087845 2.491346 3.362655
7 H 2.166635 2.766374 1.090033 3.303546 4.027105
8 H 2.130970 3.005576 1.089079 2.764791 3.662926
9 H 2.088742 1.083835 2.800641 3.367377 3.537870
10 H 2.119795 1.084530 3.527016 2.695729 2.389737
6 7 8 9 10
6 H 0.000000
7 H 1.774317 0.000000
8 H 1.769037 1.776130 0.000000
9 H 3.728411 2.598912 3.281484 0.000000
10 H 4.251474 3.834021 3.956371 1.834719 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.091481 -0.065422 -0.081306
2 6 0 0.999714 -1.027582 0.053893
3 6 0 -1.412783 -0.243981 0.005976
4 8 0 0.396291 1.290033 0.040429
5 1 0 1.319951 1.427015 -0.224925
6 1 0 -1.912117 0.553919 -0.539395
7 1 0 -1.722648 -1.205084 -0.404437
8 1 0 -1.708367 -0.189713 1.052770
9 1 0 0.716906 -2.057761 -0.129003
10 1 0 2.065477 -0.826727 0.050180
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9944954 8.9434982 4.8825216
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 119.6449282447 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.945187850 A.U. after 13 cycles
Convg = 0.8647D-08 -V/T = 2.0027
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.37688755D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2414030989D-01 E2= -0.7400952962D-01
alpha-beta T2 = 0.1473388670D+00 E2= -0.4615781192D+00
beta-beta T2 = 0.2414030989D-01 E2= -0.7400952962D-01
ANorm= 0.1093443865D+01
E2 = -0.6095971784D+00 EUMP2 = -0.19255478502843D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
Inv2: IOpt= 1 Iter= 1 AM= 3.81D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 14 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.016913496 -0.026157262 -0.017596413
2 6 -0.011049525 0.024444731 0.012645024
3 6 -0.010456078 0.004444551 0.004493743
4 8 -0.003060759 0.010328172 0.000205376
5 1 0.003453507 -0.002543251 0.001474601
6 1 -0.000170495 0.000271937 0.000022848
7 1 -0.000554356 -0.001749349 0.001376023
8 1 0.000861889 -0.000028188 -0.001157010
9 1 0.002148972 -0.005234805 -0.000260538
10 1 0.001913348 -0.003776534 -0.001203653
-------------------------------------------------------------------
Cartesian Forces: Max 0.026157262 RMS 0.009136506
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.016199073 RMS 0.004188597
Search for a local minimum.
Step number 5 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
Trust test= 1.01D+00 RLast= 5.67D-01 DXMaxT set to 6.00D-01
Eigenvalues --- 0.01385 0.01431 0.01624 0.01745 0.02637
Eigenvalues --- 0.07669 0.07962 0.15754 0.15992 0.15997
Eigenvalues --- 0.16000 0.16037 0.16803 0.21852 0.24274
Eigenvalues --- 0.33593 0.34893 0.34928 0.34928 0.34931
Eigenvalues --- 0.35175 0.45102 0.49405 0.575691000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-5.13632704D-03.
Quartic linear search produced a step of 0.28971.
Iteration 1 RMS(Cart)= 0.04521812 RMS(Int)= 0.01160137
Iteration 2 RMS(Cart)= 0.00940903 RMS(Int)= 0.00418277
Iteration 3 RMS(Cart)= 0.00016780 RMS(Int)= 0.00417915
Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00417915
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.51335 0.01620 -0.03295 0.07001 0.03707 2.55041
R2 2.86735 -0.01094 -0.01932 -0.03379 -0.05312 2.81423
R3 2.63547 -0.00617 -0.00992 -0.01341 -0.02333 2.61214
R4 2.04815 -0.00266 -0.00625 -0.00733 -0.01358 2.03458
R5 2.04947 -0.00148 -0.00815 -0.00269 -0.01084 2.03863
R6 2.05573 0.00001 -0.00341 0.00102 -0.00239 2.05334
R7 2.05986 -0.00134 0.00116 -0.00509 -0.00394 2.05593
R8 2.05806 0.00026 0.00281 0.00015 0.00296 2.06102
R9 1.83442 -0.00289 -0.00306 -0.00686 -0.00993 1.82450
A1 2.19693 -0.00188 0.00031 -0.00508 -0.01078 2.18615
A2 2.14716 -0.00007 0.00714 0.00464 0.00584 2.15300
A3 1.90290 0.00299 0.01682 0.02231 0.03338 1.93628
A4 2.08549 0.00067 0.01006 0.01567 0.01312 2.09862
A5 2.13736 -0.00170 0.00023 -0.00130 -0.01368 2.12368
A6 2.01736 0.00274 0.02300 0.03155 0.04192 2.05928
A7 1.91761 -0.00010 -0.01722 0.00528 -0.01207 1.90554
A8 1.94327 -0.00164 0.00149 -0.01488 -0.01342 1.92986
A9 1.89494 0.00201 -0.00482 0.01772 0.01283 1.90777
A10 1.90442 0.00094 0.00990 0.00411 0.01393 1.91836
A11 1.89731 -0.00065 0.00895 -0.00538 0.00340 1.90070
A12 1.90570 -0.00056 0.00239 -0.00679 -0.00436 1.90134
A13 1.89784 -0.00016 -0.00447 0.00093 -0.00354 1.89431
D1 0.40121 -0.00650 -0.08161 -0.18559 -0.26657 0.13464
D2 -3.06495 0.00026 0.00593 -0.01127 -0.00406 -3.06901
D3 -3.05807 -0.00154 -0.00537 -0.08800 -0.09466 3.13045
D4 -0.24105 0.00521 0.08217 0.08631 0.16785 -0.07320
D5 -2.72162 0.00294 0.03889 0.08496 0.12424 -2.59738
D6 -0.60975 0.00298 0.04072 0.08392 0.12504 -0.48471
D7 1.48873 0.00258 0.04149 0.07783 0.11958 1.60832
D8 0.70069 -0.00110 -0.02662 0.00073 -0.02620 0.67450
D9 2.81256 -0.00105 -0.02479 -0.00030 -0.02539 2.78716
D10 -1.37214 -0.00145 -0.02402 -0.00639 -0.03085 -1.40300
D11 0.50481 -0.00479 -0.05941 -0.16990 -0.23116 0.27364
D12 -2.90783 -0.00127 0.00127 -0.09059 -0.08747 -2.99530
Item Value Threshold Converged?
Maximum Force 0.016199 0.000450 NO
RMS Force 0.004189 0.000300 NO
Maximum Displacement 0.112505 0.001800 NO
RMS Displacement 0.051217 0.001200 NO
Predicted change in Energy=-4.235166D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.127328 -0.239498 0.177247
2 6 0 -0.185994 0.223015 1.405818
3 6 0 1.434654 -0.041924 -0.508076
4 8 0 -0.679586 -1.104487 -0.537868
5 1 0 -1.558624 -1.105062 -0.138559
6 1 0 1.271582 0.005082 -1.581323
7 1 0 1.911455 0.873916 -0.165245
8 1 0 2.089002 -0.885933 -0.286757
9 1 0 0.485154 0.887739 1.922422
10 1 0 -1.128912 -0.009871 1.875362
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.349621 0.000000
3 C 1.489229 2.521841 0.000000
4 O 1.382283 2.404956 2.366419 0.000000
5 H 1.921293 2.456217 3.197892 0.965482 0.000000
6 H 2.112274 3.330921 1.086582 2.475277 3.365123
7 H 2.130751 2.700223 1.087950 3.281223 3.994811
8 H 2.116918 3.044697 1.090644 2.788531 3.657206
9 H 2.108160 1.076651 2.770044 3.373220 3.520784
10 H 2.124726 1.078796 3.500524 2.687704 2.332374
6 7 8 9 10
6 H 0.000000
7 H 1.780334 0.000000
8 H 1.771435 1.772951 0.000000
9 H 3.697808 2.528415 3.255566 0.000000
10 H 4.208475 3.766827 3.974570 1.847464 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.075327 -0.050016 -0.039672
2 6 0 0.982995 -1.047296 0.015538
3 6 0 -1.402500 -0.229447 0.000748
4 8 0 0.412372 1.288962 0.025484
5 1 0 1.360381 1.375030 -0.135844
6 1 0 -1.873798 0.558561 -0.580270
7 1 0 -1.680616 -1.202027 -0.399723
8 1 0 -1.746000 -0.160540 1.033590
9 1 0 0.663460 -2.074451 -0.029499
10 1 0 2.042665 -0.847714 0.048190
---------------------------------------------------------------------
Rotational constants (GHZ): 9.9684669 9.0953718 4.9064809
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0737004995 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.950124964 A.U. after 12 cycles
Convg = 0.6438D-08 -V/T = 2.0025
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.39663166D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2404521094D-01 E2= -0.7396803800D-01
alpha-beta T2 = 0.1464038807D+00 E2= -0.4605736076D+00
beta-beta T2 = 0.2404521094D-01 E2= -0.7396803800D-01
ANorm= 0.1092929230D+01
E2 = -0.6085096836D+00 EUMP2 = -0.19255863464779D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
1 vectors were produced by pass 13.
Inv2: IOpt= 1 Iter= 1 AM= 3.27D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 14 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002293132 -0.004036930 0.012352002
2 6 -0.000543687 0.000814061 -0.009475045
3 6 0.000747146 0.000081820 -0.000045445
4 8 0.001346312 0.004614801 -0.002345208
5 1 -0.001805233 -0.002175890 0.002048629
6 1 0.001870102 0.000876261 -0.001449938
7 1 0.000532561 -0.000691854 -0.000112035
8 1 0.000842672 0.000332738 -0.002296083
9 1 0.000976610 0.000948639 0.000065387
10 1 -0.001673350 -0.000763648 0.001257736
-------------------------------------------------------------------
Cartesian Forces: Max 0.012352002 RMS 0.003297910
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006790417 RMS 0.002007138
Search for a local minimum.
Step number 6 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6
Trust test= 9.09D-01 RLast= 4.76D-01 DXMaxT set to 8.49D-01
Eigenvalues --- 0.01112 0.01440 0.01517 0.01671 0.02740
Eigenvalues --- 0.07778 0.07953 0.15627 0.15973 0.16000
Eigenvalues --- 0.16003 0.16047 0.17251 0.23280 0.24882
Eigenvalues --- 0.34850 0.34916 0.34928 0.34929 0.35148
Eigenvalues --- 0.37395 0.44804 0.52646 0.577201000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.80082363D-03.
Quartic linear search produced a step of 0.18660.
Iteration 1 RMS(Cart)= 0.05470712 RMS(Int)= 0.00442461
Iteration 2 RMS(Cart)= 0.00415931 RMS(Int)= 0.00088587
Iteration 3 RMS(Cart)= 0.00003758 RMS(Int)= 0.00088500
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088500
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.55041 -0.00679 0.00692 -0.02338 -0.01646 2.53395
R2 2.81423 0.00538 -0.00991 0.01386 0.00395 2.81818
R3 2.61214 -0.00110 -0.00435 -0.00554 -0.00989 2.60225
R4 2.03458 0.00123 -0.00253 0.00176 -0.00077 2.03380
R5 2.03863 0.00217 -0.00202 0.00503 0.00300 2.04163
R6 2.05334 0.00119 -0.00045 0.00325 0.00281 2.05615
R7 2.05593 -0.00038 -0.00073 -0.00147 -0.00221 2.05372
R8 2.06102 -0.00022 0.00055 -0.00016 0.00040 2.06141
R9 1.82450 0.00249 -0.00185 0.00459 0.00274 1.82723
A1 2.18615 0.00118 -0.00201 0.00878 0.00440 2.19055
A2 2.15300 -0.00022 0.00109 0.00266 0.00138 2.15439
A3 1.93628 -0.00076 0.00623 -0.00217 0.00170 1.93798
A4 2.09862 -0.00082 0.00245 -0.00631 -0.00566 2.09296
A5 2.12368 0.00057 -0.00255 0.00034 -0.00401 2.11967
A6 2.05928 0.00026 0.00782 0.00458 0.01060 2.06989
A7 1.90554 0.00250 -0.00225 0.01344 0.01112 1.91666
A8 1.92986 -0.00007 -0.00250 -0.00105 -0.00355 1.92630
A9 1.90777 0.00247 0.00239 0.01939 0.02172 1.92949
A10 1.91836 -0.00148 0.00260 -0.00950 -0.00691 1.91145
A11 1.90070 -0.00235 0.00063 -0.01504 -0.01454 1.88616
A12 1.90134 -0.00109 -0.00081 -0.00738 -0.00820 1.89314
A13 1.89431 0.00108 -0.00066 0.00697 0.00631 1.90061
D1 0.13464 -0.00064 -0.04974 -0.02220 -0.07185 0.06279
D2 -3.06901 -0.00049 -0.00076 -0.04898 -0.04958 -3.11859
D3 3.13045 0.00113 -0.01766 0.06431 0.04649 -3.10624
D4 -0.07320 0.00128 0.03132 0.03754 0.06876 -0.00444
D5 -2.59738 0.00171 0.02318 0.10172 0.12502 -2.47236
D6 -0.48471 0.00145 0.02333 0.09797 0.12137 -0.36334
D7 1.60832 0.00163 0.02231 0.10051 0.12284 1.73116
D8 0.67450 0.00012 -0.00489 0.02418 0.01927 0.69377
D9 2.78716 -0.00015 -0.00474 0.02042 0.01562 2.80278
D10 -1.40300 0.00003 -0.00576 0.02297 0.01709 -1.38591
D11 0.27364 -0.00290 -0.04314 -0.18027 -0.22353 0.05011
D12 -2.99530 -0.00121 -0.01632 -0.10391 -0.12011 -3.11541
Item Value Threshold Converged?
Maximum Force 0.006790 0.000450 NO
RMS Force 0.002007 0.000300 NO
Maximum Displacement 0.132816 0.001800 NO
RMS Displacement 0.056276 0.001200 NO
Predicted change in Energy=-1.000169D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.134806 -0.260879 0.192593
2 6 0 -0.199239 0.241286 1.390208
3 6 0 1.437102 -0.049483 -0.502651
4 8 0 -0.692597 -1.077732 -0.545257
5 1 0 -1.534086 -1.174542 -0.078912
6 1 0 1.269697 0.070105 -1.571092
7 1 0 1.935394 0.833841 -0.112091
8 1 0 2.092880 -0.908967 -0.357040
9 1 0 0.478619 0.900935 1.903693
10 1 0 -1.156517 0.028412 1.843571
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.340910 0.000000
3 C 1.491317 2.518943 0.000000
4 O 1.377050 2.393582 2.365318 0.000000
5 H 1.921899 2.438176 3.205194 0.966930 0.000000
6 H 2.123231 3.310041 1.088068 2.494086 3.411297
7 H 2.129169 2.676692 1.086781 3.278426 4.008989
8 H 2.134518 3.103187 1.090854 2.796925 3.647296
9 H 2.096636 1.076241 2.759072 3.359200 3.505611
10 H 2.115876 1.080386 3.498240 2.673065 2.299044
6 7 8 9 10
6 H 0.000000
7 H 1.776269 0.000000
8 H 1.763558 1.766970 0.000000
9 H 3.659264 2.487987 3.315494 0.000000
10 H 4.189054 3.746096 4.034842 1.854340 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.076801 -0.052156 -0.006666
2 6 0 0.963375 -1.058061 0.006759
3 6 0 -1.406663 -0.204861 0.000005
4 8 0 0.436987 1.276920 0.002738
5 1 0 1.401420 1.340221 -0.025860
6 1 0 -1.857658 0.545804 -0.645748
7 1 0 -1.686409 -1.196525 -0.345591
8 1 0 -1.801412 -0.065855 1.007384
9 1 0 0.619663 -2.077101 -0.034627
10 1 0 2.027413 -0.871441 0.021948
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0678680 9.0783414 4.9193892
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.2766921925 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952010735 A.U. after 12 cycles
Convg = 0.8356D-08 -V/T = 2.0024
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.41962957D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2395544617D-01 E2= -0.7388829135D-01
alpha-beta T2 = 0.1457376156D+00 E2= -0.4599491688D+00
beta-beta T2 = 0.2395544617D-01 E2= -0.7388829135D-01
ANorm= 0.1092542223D+01
E2 = -0.6077257515D+00 EUMP2 = -0.19255973648614D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 3.20D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001184452 0.000438327 0.000063894
2 6 -0.001258285 0.001589181 -0.000306106
3 6 0.002145351 -0.000888457 -0.000445175
4 8 0.000680340 -0.001691932 -0.001964595
5 1 -0.000618818 -0.000798286 0.000777423
6 1 0.000133667 0.000863204 -0.000370503
7 1 0.000547725 0.000296285 0.000198805
8 1 -0.000598652 -0.000373236 -0.000872266
9 1 0.000682879 0.000248400 0.001575683
10 1 -0.000529756 0.000316514 0.001342839
-------------------------------------------------------------------
Cartesian Forces: Max 0.002145351 RMS 0.000965787
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.003415261 RMS 0.001092207
Search for a local minimum.
Step number 7 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 6 7
Trust test= 1.10D+00 RLast= 3.56D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00705 0.01444 0.01569 0.01951 0.02965
Eigenvalues --- 0.07728 0.07808 0.15885 0.15997 0.16000
Eigenvalues --- 0.16012 0.16165 0.17236 0.22804 0.25211
Eigenvalues --- 0.34869 0.34916 0.34924 0.34929 0.35120
Eigenvalues --- 0.36147 0.45092 0.56909 0.575301000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-6.01949147D-04.
Quartic linear search produced a step of 0.19259.
Iteration 1 RMS(Cart)= 0.04788291 RMS(Int)= 0.00158887
Iteration 2 RMS(Cart)= 0.00146025 RMS(Int)= 0.00031800
Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00031800
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53395 0.00342 -0.00317 0.00385 0.00068 2.53463
R2 2.81818 0.00263 0.00076 0.01159 0.01235 2.83053
R3 2.60225 0.00208 -0.00190 0.00442 0.00252 2.60477
R4 2.03380 0.00133 -0.00015 0.00456 0.00441 2.03821
R5 2.04163 0.00097 0.00058 0.00379 0.00437 2.04600
R6 2.05615 0.00044 0.00054 0.00187 0.00241 2.05856
R7 2.05372 0.00056 -0.00043 0.00174 0.00132 2.05504
R8 2.06141 -0.00018 0.00008 -0.00058 -0.00050 2.06091
R9 1.82723 0.00099 0.00053 0.00312 0.00364 1.83088
A1 2.19055 0.00026 0.00085 0.00314 0.00366 2.19420
A2 2.15439 0.00134 0.00027 0.00654 0.00648 2.16087
A3 1.93798 -0.00161 0.00033 -0.01008 -0.01008 1.92790
A4 2.09296 0.00030 -0.00109 0.00220 0.00010 2.09306
A5 2.11967 0.00100 -0.00077 0.00846 0.00668 2.12635
A6 2.06989 -0.00126 0.00204 -0.00797 -0.00694 2.06294
A7 1.91666 0.00023 0.00214 0.00192 0.00405 1.92071
A8 1.92630 0.00039 -0.00068 0.00375 0.00305 1.92935
A9 1.92949 -0.00021 0.00418 0.00148 0.00563 1.93512
A10 1.91145 -0.00046 -0.00133 -0.00537 -0.00670 1.90475
A11 1.88616 -0.00020 -0.00280 -0.00462 -0.00745 1.87871
A12 1.89314 0.00023 -0.00158 0.00259 0.00099 1.89413
A13 1.90061 0.00021 0.00122 0.00234 0.00355 1.90417
D1 0.06279 -0.00045 -0.01384 -0.05312 -0.06695 -0.00416
D2 -3.11859 0.00042 -0.00955 0.02723 0.01765 -3.10094
D3 -3.10624 -0.00100 0.00895 -0.07317 -0.06419 3.11276
D4 -0.00444 -0.00013 0.01324 0.00718 0.02042 0.01598
D5 -2.47236 0.00044 0.02408 0.05361 0.07770 -2.39466
D6 -0.36334 0.00026 0.02337 0.05057 0.07394 -0.28940
D7 1.73116 0.00066 0.02366 0.05719 0.08084 1.81200
D8 0.69377 0.00089 0.00371 0.07133 0.07505 0.76881
D9 2.80278 0.00072 0.00301 0.06829 0.07129 2.87407
D10 -1.38591 0.00112 0.00329 0.07491 0.07819 -1.30771
D11 0.05011 -0.00045 -0.04305 -0.06001 -0.10304 -0.05293
D12 -3.11541 -0.00091 -0.02313 -0.07734 -0.10049 3.06729
Item Value Threshold Converged?
Maximum Force 0.003415 0.000450 NO
RMS Force 0.001092 0.000300 NO
Maximum Displacement 0.138153 0.001800 NO
RMS Displacement 0.047927 0.001200 NO
Predicted change in Energy=-3.413777D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.125827 -0.247740 0.190804
2 6 0 -0.219872 0.277337 1.375622
3 6 0 1.437994 -0.049933 -0.503926
4 8 0 -0.689326 -1.079294 -0.546748
5 1 0 -1.503613 -1.247650 -0.049476
6 1 0 1.275127 0.126308 -1.566506
7 1 0 1.970520 0.797935 -0.079491
8 1 0 2.065827 -0.936539 -0.408362
9 1 0 0.478270 0.900022 1.912447
10 1 0 -1.174695 0.062529 1.838658
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.341270 0.000000
3 C 1.497852 2.527513 0.000000
4 O 1.378383 2.399238 2.363664 0.000000
5 H 1.926818 2.450404 3.208442 0.968858 0.000000
6 H 2.132825 3.303627 1.089341 2.520408 3.451165
7 H 2.137614 2.680708 1.087479 3.288936 4.031739
8 H 2.144073 3.143329 1.090587 2.762318 3.600902
9 H 2.098959 1.078573 2.768093 3.365801 3.519871
10 H 2.122038 1.082696 3.510910 2.688774 2.321596
6 7 8 9 10
6 H 0.000000
7 H 1.773660 0.000000
8 H 1.759588 1.767949 0.000000
9 H 3.651949 2.490994 3.358490 0.000000
10 H 4.195335 3.756660 4.067950 1.854489 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.082580 -0.052857 -0.011408
2 6 0 0.991437 -1.039237 -0.005123
3 6 0 -1.404244 -0.233658 0.003635
4 8 0 0.405087 1.287249 -0.004773
5 1 0 1.367609 1.381416 0.053286
6 1 0 -1.871509 0.456784 -0.697520
7 1 0 -1.667567 -1.252562 -0.270419
8 1 0 -1.811076 -0.024992 0.993749
9 1 0 0.668631 -2.068154 0.015998
10 1 0 2.054574 -0.835971 0.020463
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0367907 9.0353518 4.8991544
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0523592338 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952190373 A.U. after 12 cycles
Convg = 0.3563D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.42439274D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2398414951D-01 E2= -0.7387492864D-01
alpha-beta T2 = 0.1460229369D+00 E2= -0.4601359189D+00
beta-beta T2 = 0.2398414951D-01 E2= -0.7387492864D-01
ANorm= 0.1092699060D+01
E2 = -0.6078857762D+00 EUMP2 = -0.19256007614914D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 3.45D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002665892 -0.000962205 -0.002489669
2 6 -0.000032059 -0.000204200 0.002337039
3 6 -0.000163327 0.000690875 0.000473144
4 8 -0.000931382 -0.001294409 -0.000065326
5 1 0.000700964 0.000468972 -0.000371267
6 1 -0.000697751 0.000626866 0.000323773
7 1 -0.000007866 0.000019581 0.000376181
8 1 -0.001222036 -0.000714112 0.000068087
9 1 -0.000765271 0.000604819 -0.000323048
10 1 0.000452835 0.000763813 -0.000328913
-------------------------------------------------------------------
Cartesian Forces: Max 0.002665892 RMS 0.000982293
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002325148 RMS 0.000787144
Search for a local minimum.
Step number 8 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 6 7 8
Trust test= 9.95D-01 RLast= 2.56D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00393 0.01439 0.01722 0.02714 0.02942
Eigenvalues --- 0.07658 0.07769 0.15819 0.15992 0.16000
Eigenvalues --- 0.16029 0.16193 0.17952 0.23551 0.25164
Eigenvalues --- 0.34902 0.34915 0.34926 0.34974 0.35120
Eigenvalues --- 0.39739 0.45168 0.56690 0.583761000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.29275334D-04.
Quartic linear search produced a step of 0.03651.
Iteration 1 RMS(Cart)= 0.04579526 RMS(Int)= 0.00131045
Iteration 2 RMS(Cart)= 0.00135911 RMS(Int)= 0.00008053
Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00008053
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53463 0.00203 0.00002 0.00448 0.00450 2.53913
R2 2.83053 -0.00233 0.00045 -0.00380 -0.00335 2.82718
R3 2.60477 0.00087 0.00009 0.00113 0.00122 2.60599
R4 2.03821 -0.00031 0.00016 0.00041 0.00057 2.03878
R5 2.04600 -0.00069 0.00016 -0.00047 -0.00031 2.04569
R6 2.05856 -0.00011 0.00009 0.00074 0.00083 2.05939
R7 2.05504 0.00016 0.00005 0.00080 0.00085 2.05588
R8 2.06091 -0.00012 -0.00002 -0.00032 -0.00034 2.06057
R9 1.83088 -0.00086 0.00013 -0.00034 -0.00021 1.83067
A1 2.19420 -0.00042 0.00013 -0.00139 -0.00141 2.19280
A2 2.16087 0.00027 0.00024 0.00355 0.00363 2.16450
A3 1.92790 0.00015 -0.00037 -0.00153 -0.00205 1.92585
A4 2.09306 0.00028 0.00000 0.00164 0.00143 2.09448
A5 2.12635 0.00019 0.00024 0.00279 0.00282 2.12917
A6 2.06294 -0.00043 -0.00025 -0.00297 -0.00344 2.05950
A7 1.92071 -0.00073 0.00015 -0.00343 -0.00330 1.91741
A8 1.92935 0.00014 0.00011 0.00204 0.00215 1.93150
A9 1.93512 -0.00157 0.00021 -0.00584 -0.00564 1.92948
A10 1.90475 0.00033 -0.00024 -0.00044 -0.00068 1.90406
A11 1.87871 0.00097 -0.00027 0.00120 0.00091 1.87962
A12 1.89413 0.00092 0.00004 0.00663 0.00667 1.90080
A13 1.90417 -0.00042 0.00013 -0.00089 -0.00076 1.90341
D1 -0.00416 0.00073 -0.00244 0.00338 0.00091 -0.00325
D2 -3.10094 -0.00059 0.00064 -0.03537 -0.03475 -3.13570
D3 3.11276 0.00090 -0.00234 0.03924 0.03693 -3.13350
D4 0.01598 -0.00042 0.00075 0.00050 0.00127 0.01725
D5 -2.39466 0.00051 0.00284 0.09016 0.09297 -2.30169
D6 -0.28940 0.00054 0.00270 0.08869 0.09136 -0.19804
D7 1.81200 0.00076 0.00295 0.09452 0.09744 1.90944
D8 0.76881 0.00035 0.00274 0.05829 0.06106 0.82987
D9 2.87407 0.00038 0.00260 0.05681 0.05945 2.93352
D10 -1.30771 0.00060 0.00285 0.06265 0.06553 -1.24219
D11 -0.05293 0.00013 -0.00376 -0.06398 -0.06777 -0.12069
D12 3.06729 0.00027 -0.00367 -0.03291 -0.03655 3.03074
Item Value Threshold Converged?
Maximum Force 0.002325 0.000450 NO
RMS Force 0.000787 0.000300 NO
Maximum Displacement 0.121775 0.001800 NO
RMS Displacement 0.045816 0.001200 NO
Predicted change in Energy=-1.727326D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.131706 -0.259352 0.197105
2 6 0 -0.222887 0.286413 1.372607
3 6 0 1.438727 -0.052773 -0.500939
4 8 0 -0.682047 -1.089505 -0.544768
5 1 0 -1.479146 -1.291340 -0.032552
6 1 0 1.264394 0.190749 -1.548759
7 1 0 1.998723 0.755838 -0.036034
8 1 0 2.038541 -0.962771 -0.467536
9 1 0 0.463437 0.933959 1.895687
10 1 0 -1.185390 0.091759 1.828212
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343652 0.000000
3 C 1.496077 2.527090 0.000000
4 O 1.379030 2.404227 2.361020 0.000000
5 H 1.926807 2.458040 3.204281 0.968746 0.000000
6 H 2.129229 3.279564 1.089781 2.536864 3.467345
7 H 2.137924 2.672112 1.087926 3.294029 4.035656
8 H 2.138356 3.171852 1.090408 2.724633 3.559676
9 H 2.102193 1.078874 2.769232 3.370810 3.527561
10 H 2.125684 1.082533 3.511670 2.698106 2.337028
6 7 8 9 10
6 H 0.000000
7 H 1.773951 0.000000
8 H 1.760385 1.772399 0.000000
9 H 3.613599 2.473939 3.415166 0.000000
10 H 4.173149 3.748999 4.095879 1.852696 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.083438 -0.051589 -0.000014
2 6 0 1.005333 -1.029087 -0.002923
3 6 0 -1.399195 -0.251666 0.003530
4 8 0 0.385593 1.293870 -0.012873
5 1 0 1.342931 1.404023 0.086318
6 1 0 -1.859476 0.377365 -0.758102
7 1 0 -1.646742 -1.291941 -0.196799
8 1 0 -1.821510 0.032668 0.967788
9 1 0 0.695828 -2.062608 0.000220
10 1 0 2.066765 -0.816408 -0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0030163 9.0556694 4.8977171
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0227456129 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952308594 A.U. after 11 cycles
Convg = 0.6371D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43193733D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2399758315D-01 E2= -0.7388285429D-01
alpha-beta T2 = 0.1461165312D+00 E2= -0.4601983366D+00
beta-beta T2 = 0.2399758315D-01 E2= -0.7388285429D-01
ANorm= 0.1092754180D+01
E2 = -0.6079640452D+00 EUMP2 = -0.19256027263923D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000844723 0.002384602 -0.001176325
2 6 0.000024071 -0.000702167 0.000032127
3 6 0.000053968 0.000449576 0.000292526
4 8 -0.000233777 -0.002250143 0.001467994
5 1 0.000296209 0.000846944 -0.000599034
6 1 -0.000403960 0.000355693 0.000332631
7 1 -0.000123588 -0.000473615 0.000276893
8 1 -0.000585242 -0.000317651 -0.000025493
9 1 -0.000268983 -0.000465295 -0.000224021
10 1 0.000396579 0.000172055 -0.000377296
-------------------------------------------------------------------
Cartesian Forces: Max 0.002384602 RMS 0.000792349
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001332075 RMS 0.000520982
Search for a local minimum.
Step number 9 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9
Trust test= 1.14D+00 RLast= 2.16D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00261 0.01439 0.01991 0.02745 0.03165
Eigenvalues --- 0.07683 0.07808 0.15845 0.15988 0.16012
Eigenvalues --- 0.16031 0.16108 0.17721 0.23587 0.25792
Eigenvalues --- 0.34907 0.34922 0.34926 0.35115 0.35267
Eigenvalues --- 0.39750 0.44873 0.58030 0.599801000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.09984643D-04.
Quartic linear search produced a step of 0.23040.
Iteration 1 RMS(Cart)= 0.04310826 RMS(Int)= 0.00118013
Iteration 2 RMS(Cart)= 0.00123417 RMS(Int)= 0.00001847
Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001846
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53913 -0.00094 0.00104 -0.00196 -0.00092 2.53822
R2 2.82718 -0.00133 -0.00077 -0.00011 -0.00088 2.82629
R3 2.60599 0.00034 0.00028 0.00213 0.00241 2.60840
R4 2.03878 -0.00056 0.00013 -0.00022 -0.00009 2.03869
R5 2.04569 -0.00054 -0.00007 -0.00005 -0.00012 2.04557
R6 2.05939 -0.00018 0.00019 0.00057 0.00076 2.06015
R7 2.05588 -0.00030 0.00020 -0.00074 -0.00054 2.05534
R8 2.06057 -0.00006 -0.00008 -0.00065 -0.00073 2.05984
R9 1.83067 -0.00074 -0.00005 -0.00023 -0.00028 1.83038
A1 2.19280 0.00018 -0.00032 0.00227 0.00191 2.19470
A2 2.16450 -0.00081 0.00084 -0.00175 -0.00095 2.16355
A3 1.92585 0.00064 -0.00047 -0.00042 -0.00093 1.92492
A4 2.09448 0.00001 0.00033 -0.00003 0.00026 2.09474
A5 2.12917 -0.00010 0.00065 0.00265 0.00325 2.13242
A6 2.05950 0.00009 -0.00079 -0.00272 -0.00356 2.05594
A7 1.91741 -0.00044 -0.00076 -0.00041 -0.00117 1.91624
A8 1.93150 -0.00006 0.00050 0.00073 0.00123 1.93273
A9 1.92948 -0.00069 -0.00130 -0.00457 -0.00588 1.92360
A10 1.90406 0.00033 -0.00016 -0.00016 -0.00032 1.90374
A11 1.87962 0.00052 0.00021 0.00052 0.00072 1.88034
A12 1.90080 0.00038 0.00154 0.00396 0.00550 1.90630
A13 1.90341 -0.00024 -0.00018 -0.00055 -0.00073 1.90268
D1 -0.00325 0.00016 0.00021 -0.00994 -0.00974 -0.01299
D2 -3.13570 0.00016 -0.00801 0.00385 -0.00417 -3.13986
D3 -3.13350 -0.00044 0.00851 -0.02276 -0.01425 3.13544
D4 0.01725 -0.00044 0.00029 -0.00897 -0.00867 0.00857
D5 -2.30169 0.00009 0.02142 0.06281 0.08423 -2.21746
D6 -0.19804 0.00017 0.02105 0.06281 0.08385 -0.11419
D7 1.90944 0.00015 0.02245 0.06524 0.08768 1.99712
D8 0.82987 0.00060 0.01407 0.07413 0.08821 0.91809
D9 2.93352 0.00069 0.01370 0.07413 0.08784 3.02135
D10 -1.24219 0.00066 0.01510 0.07656 0.09166 -1.15053
D11 -0.12069 0.00093 -0.01561 0.01416 -0.00146 -0.12215
D12 3.03074 0.00042 -0.00842 0.00304 -0.00538 3.02536
Item Value Threshold Converged?
Maximum Force 0.001332 0.000450 NO
RMS Force 0.000521 0.000300 NO
Maximum Displacement 0.119577 0.001800 NO
RMS Displacement 0.043115 0.001200 NO
Predicted change in Energy=-1.158128D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.133791 -0.259838 0.198052
2 6 0 -0.231212 0.301737 1.362312
3 6 0 1.439988 -0.052708 -0.500370
4 8 0 -0.667683 -1.116042 -0.529822
5 1 0 -1.461529 -1.320361 -0.013837
6 1 0 1.262747 0.254026 -1.531389
7 1 0 2.028238 0.711939 0.001863
8 1 0 2.006438 -0.983695 -0.523622
9 1 0 0.449222 0.958463 1.881535
10 1 0 -1.193941 0.109456 1.818299
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343166 0.000000
3 C 1.495609 2.527474 0.000000
4 O 1.380307 2.404324 2.360895 0.000000
5 H 1.927343 2.457370 3.203507 0.968596 0.000000
6 H 2.128277 3.256945 1.090184 2.570366 3.493328
7 H 2.138169 2.669119 1.087640 3.300332 4.038435
8 H 2.133446 3.196273 1.090020 2.677402 3.521367
9 H 2.101872 1.078828 2.770840 3.371304 3.526534
10 H 2.127075 1.082471 3.512848 2.700456 2.339380
6 7 8 9 10
6 H 0.000000
7 H 1.773844 0.000000
8 H 1.760859 1.775327 0.000000
9 H 3.578561 2.467231 3.461457 0.000000
10 H 4.156516 3.747647 4.113636 1.850620 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.083138 -0.052432 -0.001673
2 6 0 1.009673 -1.024864 -0.003675
3 6 0 -1.398380 -0.257175 0.003887
4 8 0 0.380009 1.295529 -0.012373
5 1 0 1.336448 1.408866 0.090379
6 1 0 -1.851588 0.303429 -0.813930
7 1 0 -1.641935 -1.311088 -0.109729
8 1 0 -1.826052 0.111517 0.936254
9 1 0 0.705816 -2.059913 0.010932
10 1 0 2.070647 -0.810217 -0.006163
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0022597 9.0563600 4.8979122
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0198264413 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952509901 A.U. after 11 cycles
Convg = 0.4588D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43722463D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2399350383D-01 E2= -0.7387551698D-01
alpha-beta T2 = 0.1460909044D+00 E2= -0.4601737260D+00
beta-beta T2 = 0.2399350383D-01 E2= -0.7387551698D-01
ANorm= 0.1092738721D+01
E2 = -0.6079247600D+00 EUMP2 = -0.19256043466096D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.77D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000569609 0.000857239 -0.001194539
2 6 0.000188598 -0.000330564 0.000815533
3 6 -0.000800597 0.000442535 -0.000008030
4 8 0.000165855 -0.001187018 0.001472267
5 1 0.000143706 0.000924142 -0.000621085
6 1 -0.000152292 0.000120022 0.000304018
7 1 -0.000083748 -0.000401316 0.000259492
8 1 -0.000103333 -0.000125150 0.000046168
9 1 -0.000214837 -0.000188479 -0.000465177
10 1 0.000287039 -0.000111410 -0.000608646
-------------------------------------------------------------------
Cartesian Forces: Max 0.001472267 RMS 0.000581801
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001271558 RMS 0.000428786
Search for a local minimum.
Step number 10 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10
Trust test= 1.40D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00212 0.01429 0.01640 0.02817 0.03165
Eigenvalues --- 0.07723 0.07885 0.15978 0.16010 0.16017
Eigenvalues --- 0.16054 0.16611 0.17635 0.23369 0.25738
Eigenvalues --- 0.34911 0.34925 0.34932 0.35113 0.35234
Eigenvalues --- 0.38555 0.45273 0.57791 0.602471000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.14223674D-04.
Quartic linear search produced a step of 0.75213.
Iteration 1 RMS(Cart)= 0.04173860 RMS(Int)= 0.00112616
Iteration 2 RMS(Cart)= 0.00116742 RMS(Int)= 0.00001349
Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001348
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53822 -0.00056 -0.00069 0.00135 0.00066 2.53887
R2 2.82629 -0.00127 -0.00067 -0.00321 -0.00387 2.82242
R3 2.60840 -0.00047 0.00182 -0.00096 0.00086 2.60926
R4 2.03869 -0.00047 -0.00006 -0.00053 -0.00060 2.03809
R5 2.04557 -0.00049 -0.00009 -0.00098 -0.00107 2.04451
R6 2.06015 -0.00023 0.00057 -0.00054 0.00003 2.06018
R7 2.05534 -0.00021 -0.00041 -0.00012 -0.00053 2.05481
R8 2.05984 0.00005 -0.00055 0.00019 -0.00036 2.05948
R9 1.83038 -0.00064 -0.00021 -0.00102 -0.00124 1.82914
A1 2.19470 0.00007 0.00143 -0.00037 0.00106 2.19576
A2 2.16355 -0.00063 -0.00071 -0.00139 -0.00211 2.16144
A3 1.92492 0.00056 -0.00070 0.00176 0.00106 1.92598
A4 2.09474 0.00002 0.00019 0.00070 0.00085 2.09559
A5 2.13242 -0.00048 0.00244 -0.00321 -0.00081 2.13161
A6 2.05594 0.00046 -0.00268 0.00276 0.00004 2.05599
A7 1.91624 -0.00014 -0.00088 0.00058 -0.00031 1.91593
A8 1.93273 -0.00022 0.00092 -0.00181 -0.00089 1.93184
A9 1.92360 -0.00018 -0.00442 -0.00083 -0.00526 1.91834
A10 1.90374 0.00026 -0.00024 0.00137 0.00113 1.90487
A11 1.88034 0.00024 0.00054 0.00146 0.00199 1.88233
A12 1.90630 0.00006 0.00414 -0.00066 0.00348 1.90979
A13 1.90268 -0.00023 -0.00055 -0.00148 -0.00202 1.90066
D1 -0.01299 0.00024 -0.00732 0.01829 0.01097 -0.00203
D2 -3.13986 0.00001 -0.00313 -0.00312 -0.00626 3.13707
D3 3.13544 0.00004 -0.01071 0.01860 0.00789 -3.13986
D4 0.00857 -0.00019 -0.00652 -0.00281 -0.00934 -0.00076
D5 -2.21746 0.00012 0.06335 0.02053 0.08388 -2.13358
D6 -0.11419 0.00021 0.06307 0.02145 0.08452 -0.02967
D7 1.99712 0.00002 0.06595 0.01889 0.08483 2.08195
D8 0.91809 0.00029 0.06635 0.02025 0.08660 1.00469
D9 3.02135 0.00038 0.06606 0.02117 0.08724 3.10859
D10 -1.15053 0.00019 0.06894 0.01861 0.08755 -1.06298
D11 -0.12215 0.00087 -0.00110 0.04588 0.04477 -0.07738
D12 3.02536 0.00070 -0.00404 0.04615 0.04211 3.06747
Item Value Threshold Converged?
Maximum Force 0.001272 0.000450 NO
RMS Force 0.000429 0.000300 NO
Maximum Displacement 0.112197 0.001800 NO
RMS Displacement 0.041724 0.001200 NO
Predicted change in Energy=-9.837581D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.139799 -0.267086 0.201464
2 6 0 -0.235200 0.309720 1.355457
3 6 0 1.441186 -0.053675 -0.499654
4 8 0 -0.648536 -1.151194 -0.508029
5 1 0 -1.455805 -1.326005 -0.003383
6 1 0 1.259937 0.313398 -1.510071
7 1 0 2.053026 0.667286 0.037208
8 1 0 1.979382 -0.998030 -0.578842
9 1 0 0.429610 0.993820 1.858669
10 1 0 -1.197339 0.114742 1.810202
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343514 0.000000
3 C 1.493559 2.526611 0.000000
4 O 1.380760 2.403684 2.360414 0.000000
5 H 1.925934 2.451921 3.202759 0.967941 0.000000
6 H 2.126270 3.232135 1.090200 2.606029 3.511838
7 H 2.135525 2.664885 1.087361 3.301907 4.035684
8 H 2.127726 3.218089 1.089830 2.633330 3.498461
9 H 2.102428 1.078512 2.771681 3.371164 3.521876
10 H 2.126445 1.081906 3.510784 2.697772 2.330588
6 7 8 9 10
6 H 0.000000
7 H 1.774344 0.000000
8 H 1.761996 1.777138 0.000000
9 H 3.535650 2.461670 3.508663 0.000000
10 H 4.135441 3.743485 4.127632 1.849889 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.081493 -0.052705 -0.000784
2 6 0 1.009447 -1.024266 -0.000986
3 6 0 -1.397969 -0.257394 0.002676
4 8 0 0.379704 1.295447 -0.008133
5 1 0 1.339217 1.404672 0.057562
6 1 0 -1.840159 0.232703 -0.864970
7 1 0 -1.639167 -1.317303 -0.025100
8 1 0 -1.832479 0.189855 0.896488
9 1 0 0.707714 -2.059701 0.003387
10 1 0 2.069416 -0.807609 -0.007737
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0094213 9.0651169 4.9017264
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0625305618 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952673777 A.U. after 11 cycles
Convg = 0.5286D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43937012D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2398837559D-01 E2= -0.7387655466D-01
alpha-beta T2 = 0.1460362634D+00 E2= -0.4601310439D+00
beta-beta T2 = 0.2398837559D-01 E2= -0.7387655466D-01
ANorm= 0.1092709026D+01
E2 = -0.6078841532D+00 EUMP2 = -0.19256055793008D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000587700 0.000155172 0.000064672
2 6 0.000290706 0.000046807 -0.000047078
3 6 -0.000684602 0.000312908 -0.000351740
4 8 0.000740605 -0.000215030 0.001045200
5 1 -0.000335051 0.000462896 -0.000324107
6 1 0.000177343 -0.000043507 0.000063441
7 1 0.000065903 -0.000262530 0.000085520
8 1 0.000292096 0.000109656 0.000020364
9 1 0.000062507 -0.000298412 -0.000236133
10 1 -0.000021807 -0.000267960 -0.000320138
-------------------------------------------------------------------
Cartesian Forces: Max 0.001045200 RMS 0.000356409
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000833803 RMS 0.000292137
Search for a local minimum.
Step number 11 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10 11
Trust test= 1.25D+00 RLast= 2.20D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00216 0.01235 0.01463 0.02885 0.03183
Eigenvalues --- 0.07735 0.07927 0.15955 0.16009 0.16023
Eigenvalues --- 0.16061 0.16626 0.18046 0.23402 0.25640
Eigenvalues --- 0.34911 0.34932 0.34937 0.35114 0.35160
Eigenvalues --- 0.38679 0.45732 0.57935 0.600211000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.76818103D-05.
Quartic linear search produced a step of 0.44749.
Iteration 1 RMS(Cart)= 0.01627218 RMS(Int)= 0.00031444
Iteration 2 RMS(Cart)= 0.00033590 RMS(Int)= 0.00000598
Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000598
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53887 -0.00083 0.00029 -0.00114 -0.00085 2.53803
R2 2.82242 -0.00003 -0.00173 0.00107 -0.00067 2.82175
R3 2.60926 -0.00076 0.00038 -0.00113 -0.00075 2.60851
R4 2.03809 -0.00026 -0.00027 -0.00037 -0.00063 2.03746
R5 2.04451 -0.00007 -0.00048 0.00021 -0.00027 2.04423
R6 2.06018 -0.00010 0.00001 -0.00017 -0.00016 2.06002
R7 2.05481 -0.00009 -0.00024 0.00005 -0.00019 2.05463
R8 2.05948 0.00005 -0.00016 0.00004 -0.00012 2.05936
R9 1.82914 0.00003 -0.00055 0.00042 -0.00013 1.82901
A1 2.19576 0.00002 0.00047 -0.00021 0.00026 2.19602
A2 2.16144 -0.00027 -0.00094 -0.00006 -0.00100 2.16044
A3 1.92598 0.00025 0.00047 0.00028 0.00075 1.92673
A4 2.09559 -0.00006 0.00038 -0.00027 0.00009 2.09568
A5 2.13161 -0.00039 -0.00036 -0.00142 -0.00180 2.12980
A6 2.05599 0.00045 0.00002 0.00170 0.00170 2.05769
A7 1.91593 0.00026 -0.00014 0.00233 0.00219 1.91812
A8 1.93184 -0.00012 -0.00040 -0.00037 -0.00077 1.93107
A9 1.91834 0.00031 -0.00235 0.00128 -0.00108 1.91726
A10 1.90487 0.00000 0.00051 -0.00013 0.00037 1.90525
A11 1.88233 -0.00015 0.00089 -0.00041 0.00048 1.88281
A12 1.90979 -0.00029 0.00156 -0.00271 -0.00116 1.90863
A13 1.90066 0.00010 -0.00090 0.00120 0.00030 1.90096
D1 -0.00203 -0.00009 0.00491 -0.00516 -0.00025 -0.00228
D2 3.13707 0.00005 -0.00280 -0.00048 -0.00329 3.13378
D3 -3.13986 -0.00014 0.00353 -0.00754 -0.00400 3.13932
D4 -0.00076 0.00001 -0.00418 -0.00286 -0.00704 -0.00780
D5 -2.13358 0.00003 0.03754 -0.00550 0.03203 -2.10154
D6 -0.02967 0.00012 0.03782 -0.00439 0.03343 0.00376
D7 2.08195 -0.00013 0.03796 -0.00719 0.03077 2.11272
D8 1.00469 0.00007 0.03875 -0.00340 0.03536 1.04004
D9 3.10859 0.00016 0.03904 -0.00229 0.03675 -3.13784
D10 -1.06298 -0.00009 0.03918 -0.00508 0.03409 -1.02888
D11 -0.07738 0.00058 0.02004 0.02821 0.04825 -0.02913
D12 3.06747 0.00055 0.01884 0.02616 0.04500 3.11247
Item Value Threshold Converged?
Maximum Force 0.000834 0.000450 NO
RMS Force 0.000292 0.000300 YES
Maximum Displacement 0.039254 0.001800 NO
RMS Displacement 0.016248 0.001200 NO
Predicted change in Energy=-3.156691D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.142668 -0.271730 0.204345
2 6 0 -0.236270 0.311952 1.353061
3 6 0 1.441106 -0.053519 -0.500004
4 8 0 -0.637495 -1.171967 -0.493023
5 1 0 -1.460736 -1.317473 -0.005298
6 1 0 1.258872 0.333642 -1.502627
7 1 0 2.060547 0.652270 0.047984
8 1 0 1.972398 -0.999912 -0.598295
9 1 0 0.422750 1.006002 1.849498
10 1 0 -1.197781 0.113710 1.807380
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343066 0.000000
3 C 1.493206 2.526066 0.000000
4 O 1.380364 2.402295 2.360414 0.000000
5 H 1.925730 2.449384 3.203592 0.967871 0.000000
6 H 2.127473 3.223488 1.090118 2.623426 3.516311
7 H 2.134592 2.663533 1.087261 3.301509 4.035116
8 H 2.126592 3.225987 1.089767 2.617676 3.498414
9 H 2.101802 1.078176 2.771244 3.369729 3.519421
10 H 2.124874 1.081762 3.509375 2.694206 2.324486
6 7 8 9 10
6 H 0.000000
7 H 1.774430 0.000000
8 H 1.762188 1.776275 0.000000
9 H 3.519647 2.460276 3.523747 0.000000
10 H 4.127913 3.741955 4.132489 1.850427 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.080926 -0.052927 0.000594
2 6 0 -1.005784 -1.026817 -0.000134
3 6 0 1.398822 -0.252947 -0.000888
4 8 0 -0.384281 1.293689 0.002874
5 1 0 -1.346094 1.398705 -0.022860
6 1 0 1.836739 0.210185 0.883473
7 1 0 1.642369 -1.312565 -0.006503
8 1 0 1.835661 0.222725 -0.878670
9 1 0 -0.701273 -2.061090 -0.004060
10 1 0 -2.065834 -0.811328 0.008200
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0199976 9.0660279 4.9041977
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.0928103092 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952767348 A.U. after 14 cycles
Convg = 0.6269D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43957349D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2398141894D-01 E2= -0.7387350478D-01
alpha-beta T2 = 0.1459793980D+00 E2= -0.4600836228D+00
beta-beta T2 = 0.2398141894D-01 E2= -0.7387350478D-01
ANorm= 0.1092676638D+01
E2 = -0.6078306323D+00 EUMP2 = -0.19256059798069D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.60D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000456415 -0.000341751 0.000065055
2 6 0.000066350 0.000282315 0.000018795
3 6 -0.000360349 0.000067769 -0.000160565
4 8 0.000429992 0.000237747 0.000353437
5 1 -0.000206751 0.000168263 -0.000117900
6 1 0.000103761 -0.000076506 0.000015199
7 1 0.000066214 -0.000095907 0.000027783
8 1 0.000304406 0.000073001 -0.000031043
9 1 0.000059427 -0.000029131 -0.000130328
10 1 -0.000006635 -0.000285800 -0.000040432
-------------------------------------------------------------------
Cartesian Forces: Max 0.000456415 RMS 0.000204956
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000509957 RMS 0.000160192
Search for a local minimum.
Step number 12 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10 11 12
Trust test= 1.27D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00233 0.00886 0.01561 0.02804 0.03279
Eigenvalues --- 0.07705 0.07883 0.15944 0.16014 0.16023
Eigenvalues --- 0.16064 0.16343 0.17922 0.23458 0.25708
Eigenvalues --- 0.34910 0.34922 0.34938 0.35117 0.35154
Eigenvalues --- 0.38935 0.45473 0.58023 0.595471000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.13606824D-05.
Quartic linear search produced a step of 0.36001.
Iteration 1 RMS(Cart)= 0.00701162 RMS(Int)= 0.00009376
Iteration 2 RMS(Cart)= 0.00009637 RMS(Int)= 0.00000098
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000098
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53803 -0.00018 -0.00030 0.00041 0.00010 2.53813
R2 2.82175 0.00016 -0.00024 0.00013 -0.00011 2.82164
R3 2.60851 -0.00051 -0.00027 -0.00081 -0.00108 2.60743
R4 2.03746 -0.00004 -0.00023 -0.00002 -0.00025 2.03721
R5 2.04423 0.00004 -0.00010 0.00006 -0.00004 2.04419
R6 2.06002 -0.00006 -0.00006 -0.00023 -0.00029 2.05974
R7 2.05463 -0.00001 -0.00007 0.00008 0.00002 2.05464
R8 2.05936 0.00009 -0.00004 0.00031 0.00026 2.05962
R9 1.82901 0.00009 -0.00005 0.00004 -0.00001 1.82900
A1 2.19602 -0.00005 0.00009 -0.00062 -0.00053 2.19549
A2 2.16044 0.00001 -0.00036 0.00028 -0.00008 2.16035
A3 1.92673 0.00004 0.00027 0.00034 0.00061 1.92734
A4 2.09568 -0.00004 0.00003 -0.00018 -0.00015 2.09553
A5 2.12980 -0.00019 -0.00065 -0.00092 -0.00157 2.12823
A6 2.05769 0.00024 0.00061 0.00112 0.00173 2.05942
A7 1.91812 0.00011 0.00079 -0.00004 0.00075 1.91887
A8 1.93107 -0.00006 -0.00028 -0.00029 -0.00057 1.93050
A9 1.91726 0.00036 -0.00039 0.00192 0.00153 1.91879
A10 1.90525 -0.00001 0.00013 0.00016 0.00029 1.90554
A11 1.88281 -0.00016 0.00017 -0.00029 -0.00011 1.88269
A12 1.90863 -0.00024 -0.00042 -0.00148 -0.00190 1.90673
A13 1.90096 0.00007 0.00011 0.00029 0.00040 1.90135
D1 -0.00228 -0.00001 -0.00009 0.00623 0.00614 0.00386
D2 3.13378 0.00014 -0.00118 0.01137 0.01018 -3.13922
D3 3.13932 0.00005 -0.00144 0.00518 0.00374 -3.14012
D4 -0.00780 0.00020 -0.00253 0.01032 0.00779 -0.00002
D5 -2.10154 0.00003 0.01153 -0.00791 0.00362 -2.09792
D6 0.00376 0.00004 0.01203 -0.00793 0.00411 0.00787
D7 2.11272 -0.00006 0.01108 -0.00871 0.00237 2.11509
D8 1.04004 -0.00003 0.01273 -0.00698 0.00575 1.04579
D9 -3.13784 -0.00001 0.01323 -0.00700 0.00623 -3.13161
D10 -1.02888 -0.00011 0.01227 -0.00778 0.00450 -1.02439
D11 -0.02913 0.00021 0.01737 0.00993 0.02730 -0.00183
D12 3.11247 0.00026 0.01620 0.00902 0.02522 3.13769
Item Value Threshold Converged?
Maximum Force 0.000510 0.000450 NO
RMS Force 0.000160 0.000300 YES
Maximum Displacement 0.019928 0.001800 NO
RMS Displacement 0.007007 0.001200 NO
Predicted change in Energy=-8.663281D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.143163 -0.273469 0.205185
2 6 0 -0.236121 0.312136 1.352871
3 6 0 1.440962 -0.054061 -0.499842
4 8 0 -0.634477 -1.178299 -0.487910
5 1 0 -1.466986 -1.306927 -0.011307
6 1 0 1.258701 0.334148 -1.501890
7 1 0 2.060348 0.650986 0.049180
8 1 0 1.974373 -0.999304 -0.599266
9 1 0 0.419666 1.012635 1.844218
10 1 0 -1.193571 0.105131 1.811783
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343121 0.000000
3 C 1.493146 2.525719 0.000000
4 O 1.379791 2.401783 2.360403 0.000000
5 H 1.925483 2.448955 3.203826 0.967867 0.000000
6 H 2.127846 3.222521 1.089967 2.626743 3.513451
7 H 2.134140 2.662368 1.087270 3.301035 4.034745
8 H 2.127747 3.227538 1.089907 2.617354 3.504751
9 H 2.101653 1.078043 2.770470 3.369010 3.518920
10 H 2.123995 1.081741 3.508521 2.692279 2.322137
6 7 8 9 10
6 H 0.000000
7 H 1.774498 0.000000
8 H 1.762104 1.775199 0.000000
9 H 3.515788 2.458616 3.526419 0.000000
10 H 4.128743 3.740685 4.131441 1.851256 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.080803 -0.052701 0.000769
2 6 0 -1.003488 -1.028726 -0.000220
3 6 0 1.399231 -0.250141 -0.000456
4 8 0 -0.387197 1.292641 0.000367
5 1 0 -1.349562 1.395651 -0.002393
6 1 0 1.836438 0.210186 0.885533
7 1 0 1.644019 -1.309451 -0.010302
8 1 0 1.837256 0.227989 -0.876481
9 1 0 -0.696518 -2.062139 0.001543
10 1 0 -2.063692 -0.813950 -0.001401
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0238856 9.0665739 4.9052089
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.1055524023 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952798823 A.U. after 10 cycles
Convg = 0.6280D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43930790D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2397901203D-01 E2= -0.7387249502D-01
alpha-beta T2 = 0.1459605226D+00 E2= -0.4600630427D+00
beta-beta T2 = 0.2397901203D-01 E2= -0.7387249502D-01
ANorm= 0.1092665798D+01
E2 = -0.6078080328D+00 EUMP2 = -0.19256060685600D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.93D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000186695 -0.000259720 0.000323088
2 6 0.000060395 0.000026974 -0.000122767
3 6 -0.000142601 0.000159650 -0.000157855
4 8 0.000197536 0.000108989 0.000036112
5 1 -0.000110358 0.000015972 -0.000004199
6 1 0.000097336 -0.000040900 -0.000079191
7 1 0.000034485 -0.000011909 -0.000001053
8 1 0.000064227 0.000034074 0.000014032
9 1 0.000072033 -0.000050192 0.000028702
10 1 -0.000086359 0.000017061 -0.000036870
-------------------------------------------------------------------
Cartesian Forces: Max 0.000323088 RMS 0.000115962
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172960 RMS 0.000073102 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13
Trust test= 1.02D+00 RLast= 4.17D-02 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00226 0.00722 0.01899 0.02650 0.03198
Eigenvalues --- 0.07653 0.07867 0.15774 0.16004 0.16023
Eigenvalues --- 0.16069 0.16339 0.17618 0.23470 0.25744
Eigenvalues --- 0.34902 0.34926 0.34955 0.35122 0.35164
Eigenvalues --- 0.38933 0.44650 0.57941 0.592591000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.65194254D-06.
Quartic linear search produced a step of 0.02157.
Iteration 1 RMS(Cart)= 0.00450553 RMS(Int)= 0.00001250
Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000020
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53813 -0.00013 0.00000 -0.00029 -0.00029 2.53784
R2 2.82164 0.00017 0.00000 0.00045 0.00045 2.82208
R3 2.60743 -0.00015 -0.00002 -0.00042 -0.00045 2.60698
R4 2.03721 0.00002 -0.00001 0.00002 0.00001 2.03722
R5 2.04419 0.00006 0.00000 0.00010 0.00010 2.04430
R6 2.05974 0.00004 -0.00001 0.00002 0.00002 2.05975
R7 2.05464 0.00001 0.00000 0.00007 0.00007 2.05471
R8 2.05962 0.00000 0.00001 0.00007 0.00007 2.05970
R9 1.82900 0.00009 0.00000 0.00014 0.00014 1.82914
A1 2.19549 -0.00001 -0.00001 -0.00019 -0.00020 2.19529
A2 2.16035 0.00007 0.00000 0.00032 0.00032 2.16067
A3 1.92734 -0.00006 0.00001 -0.00013 -0.00012 1.92722
A4 2.09553 -0.00002 0.00000 -0.00014 -0.00015 2.09539
A5 2.12823 -0.00002 -0.00003 -0.00034 -0.00038 2.12786
A6 2.05942 0.00005 0.00004 0.00049 0.00052 2.05994
A7 1.91887 0.00016 0.00002 0.00090 0.00091 1.91978
A8 1.93050 0.00000 -0.00001 -0.00005 -0.00006 1.93044
A9 1.91879 0.00004 0.00003 0.00035 0.00038 1.91917
A10 1.90554 -0.00004 0.00001 0.00011 0.00012 1.90565
A11 1.88269 -0.00009 0.00000 -0.00036 -0.00036 1.88233
A12 1.90673 -0.00007 -0.00004 -0.00096 -0.00100 1.90573
A13 1.90135 0.00005 0.00001 0.00030 0.00030 1.90166
D1 0.00386 -0.00011 0.00013 -0.00415 -0.00402 -0.00016
D2 -3.13922 -0.00010 0.00022 -0.00479 -0.00457 3.13939
D3 -3.14012 -0.00004 0.00008 -0.00204 -0.00196 3.14110
D4 -0.00002 -0.00002 0.00017 -0.00268 -0.00251 -0.00253
D5 -2.09792 -0.00001 0.00008 -0.00645 -0.00638 -2.10430
D6 0.00787 0.00004 0.00009 -0.00577 -0.00568 0.00219
D7 2.11509 -0.00002 0.00005 -0.00677 -0.00672 2.10837
D8 1.04579 -0.00007 0.00012 -0.00833 -0.00820 1.03759
D9 -3.13161 -0.00002 0.00013 -0.00764 -0.00750 -3.13911
D10 -1.02439 -0.00009 0.00010 -0.00865 -0.00855 -1.03294
D11 -0.00183 0.00002 0.00059 0.00437 0.00496 0.00312
D12 3.13769 0.00008 0.00054 0.00619 0.00674 -3.13875
Item Value Threshold Converged?
Maximum Force 0.000173 0.000450 YES
RMS Force 0.000073 0.000300 YES
Maximum Displacement 0.010672 0.001800 NO
RMS Displacement 0.004506 0.001200 NO
Predicted change in Energy=-1.829927D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.143344 -0.274499 0.206025
2 6 0 -0.235245 0.310544 1.354049
3 6 0 1.440574 -0.053724 -0.500120
4 8 0 -0.634779 -1.177933 -0.487880
5 1 0 -1.469482 -1.303102 -0.014052
6 1 0 1.257910 0.328501 -1.504403
7 1 0 2.057394 0.656122 0.045667
8 1 0 1.978167 -0.997170 -0.594373
9 1 0 0.422121 1.008645 1.846711
10 1 0 -1.193945 0.105591 1.811399
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.342968 0.000000
3 C 1.493382 2.525669 0.000000
4 O 1.379555 2.401644 2.360315 0.000000
5 H 1.925530 2.449264 3.204003 0.967940 0.000000
6 H 2.128715 3.224993 1.089975 2.623916 3.510262
7 H 2.134328 2.662232 1.087305 3.300943 4.034969
8 H 2.128254 3.225780 1.089945 2.621356 3.509509
9 H 2.101434 1.078049 2.770107 3.368750 3.519201
10 H 2.123685 1.081795 3.508446 2.691985 2.322199
6 7 8 9 10
6 H 0.000000
7 H 1.774607 0.000000
8 H 1.761910 1.774628 0.000000
9 H 3.520100 2.458078 3.521855 0.000000
10 H 4.129870 3.740601 4.131116 1.851600 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.081029 -0.052651 -0.000044
2 6 0 -1.003019 -1.029124 -0.000279
3 6 0 1.399319 -0.249523 0.000200
4 8 0 -0.387758 1.292373 -0.000372
5 1 0 -1.350195 1.395409 0.002075
6 1 0 1.837290 0.217624 0.882243
7 1 0 1.644478 -1.308827 -0.002065
8 1 0 1.837455 0.221495 -0.879662
9 1 0 -0.695266 -2.062312 -0.000454
10 1 0 -2.063325 -0.814581 0.001574
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0250032 9.0661797 4.9053283
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.1073400869 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952812739 A.U. after 9 cycles
Convg = 0.8147D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43930159D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2397766458D-01 E2= -0.7387085429D-01
alpha-beta T2 = 0.1459528354D+00 E2= -0.4600538583D+00
beta-beta T2 = 0.2397766458D-01 E2= -0.7387085429D-01
ANorm= 0.1092661047D+01
E2 = -0.6077955669D+00 EUMP2 = -0.19256060830554D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.99D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000001568 -0.000036831 -0.000028072
2 6 -0.000037991 0.000084609 -0.000018245
3 6 0.000030389 -0.000039429 0.000050459
4 8 -0.000009477 0.000063119 -0.000056506
5 1 -0.000005696 -0.000027850 0.000016547
6 1 -0.000022626 -0.000014333 0.000006437
7 1 0.000001357 0.000002824 -0.000000835
8 1 0.000030694 -0.000005290 -0.000023872
9 1 -0.000005763 0.000021902 -0.000002296
10 1 0.000017545 -0.000048721 0.000056384
-------------------------------------------------------------------
Cartesian Forces: Max 0.000084609 RMS 0.000033238
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000065383 RMS 0.000026151
Search for a local minimum.
Step number 14 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10 11 12 13
14
Trust test= 7.92D-01 RLast= 2.09D-02 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00210 0.00773 0.02348 0.02588 0.03220
Eigenvalues --- 0.07742 0.07872 0.15773 0.16020 0.16026
Eigenvalues --- 0.16089 0.16480 0.17598 0.23379 0.25665
Eigenvalues --- 0.34889 0.34928 0.34979 0.35126 0.35155
Eigenvalues --- 0.38714 0.44475 0.57842 0.597061000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.89449307D-07.
Quartic linear search produced a step of -0.17184.
Iteration 1 RMS(Cart)= 0.00123619 RMS(Int)= 0.00000125
Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000013
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53784 0.00006 0.00005 0.00003 0.00008 2.53792
R2 2.82208 0.00001 -0.00008 0.00010 0.00003 2.82211
R3 2.60698 0.00001 0.00008 -0.00008 -0.00001 2.60698
R4 2.03722 0.00001 0.00000 0.00002 0.00002 2.03724
R5 2.04430 0.00002 -0.00002 0.00006 0.00004 2.04434
R6 2.05975 -0.00001 0.00000 0.00000 -0.00001 2.05975
R7 2.05471 0.00000 -0.00001 0.00002 0.00001 2.05472
R8 2.05970 0.00002 -0.00001 0.00006 0.00005 2.05975
R9 1.82914 0.00002 -0.00002 0.00005 0.00003 1.82917
A1 2.19529 -0.00001 0.00003 -0.00010 -0.00006 2.19523
A2 2.16067 0.00003 -0.00005 0.00016 0.00010 2.16078
A3 1.92722 -0.00002 0.00002 -0.00006 -0.00004 1.92718
A4 2.09539 0.00000 0.00003 -0.00007 -0.00004 2.09534
A5 2.12786 0.00002 0.00006 0.00003 0.00009 2.12795
A6 2.05994 -0.00001 -0.00009 0.00004 -0.00005 2.05989
A7 1.91978 -0.00005 -0.00016 -0.00011 -0.00027 1.91951
A8 1.93044 0.00000 0.00001 0.00004 0.00005 1.93049
A9 1.91917 0.00005 -0.00006 0.00037 0.00031 1.91948
A10 1.90565 0.00001 -0.00002 0.00006 0.00004 1.90569
A11 1.88233 -0.00001 0.00006 -0.00018 -0.00011 1.88222
A12 1.90573 -0.00001 0.00017 -0.00019 -0.00002 1.90571
A13 1.90166 0.00001 -0.00005 0.00014 0.00009 1.90175
D1 -0.00016 0.00002 0.00069 -0.00019 0.00050 0.00034
D2 3.13939 0.00006 0.00079 0.00149 0.00228 -3.14152
D3 3.14110 0.00002 0.00034 0.00020 0.00053 -3.14155
D4 -0.00253 0.00007 0.00043 0.00188 0.00231 -0.00022
D5 -2.10430 0.00000 0.00110 -0.00352 -0.00242 -2.10672
D6 0.00219 -0.00001 0.00098 -0.00349 -0.00252 -0.00033
D7 2.10837 0.00001 0.00116 -0.00346 -0.00230 2.10606
D8 1.03759 0.00000 0.00141 -0.00386 -0.00245 1.03514
D9 -3.13911 -0.00001 0.00129 -0.00383 -0.00254 3.14153
D10 -1.03294 0.00001 0.00147 -0.00380 -0.00233 -1.03527
D11 0.00312 -0.00003 -0.00085 -0.00196 -0.00281 0.00031
D12 -3.13875 -0.00002 -0.00116 -0.00163 -0.00278 -3.14154
Item Value Threshold Converged?
Maximum Force 0.000065 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.003150 0.001800 NO
RMS Displacement 0.001236 0.001200 NO
Predicted change in Energy=-2.599546D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.143046 -0.274038 0.205706
2 6 0 -0.235295 0.310647 1.354042
3 6 0 1.440612 -0.053813 -0.500023
4 8 0 -0.635577 -1.176433 -0.488984
5 1 0 -1.469490 -1.303260 -0.014180
6 1 0 1.258093 0.326834 -1.504927
7 1 0 2.056839 0.657155 0.044980
8 1 0 1.978833 -0.997074 -0.592823
9 1 0 0.422379 1.008291 1.846960
10 1 0 -1.193380 0.104668 1.812271
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343010 0.000000
3 C 1.493395 2.525679 0.000000
4 O 1.379552 2.401745 2.360288 0.000000
5 H 1.925596 2.449483 3.204038 0.967954 0.000000
6 H 2.128530 3.225551 1.089971 2.622583 3.509878
7 H 2.134376 2.662253 1.087308 3.300950 4.035063
8 H 2.128508 3.225335 1.089971 2.622612 3.509917
9 H 2.101455 1.078059 2.770052 3.368817 3.519415
10 H 2.123795 1.081817 3.508523 2.692237 2.322589
6 7 8 9 10
6 H 0.000000
7 H 1.774632 0.000000
8 H 1.761855 1.774642 0.000000
9 H 3.521072 2.458025 3.520878 0.000000
10 H 4.130724 3.740653 4.130527 1.851598 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.081072 -0.052620 -0.000081
2 6 0 1.003215 -1.029006 0.000044
3 6 0 -1.399252 -0.249772 0.000011
4 8 0 0.387489 1.292472 0.000023
5 1 0 1.349910 1.395818 -0.000091
6 1 0 -1.837514 0.219414 -0.880800
7 1 0 -1.644262 -1.309116 -0.000135
8 1 0 -1.837336 0.219145 0.881055
9 1 0 0.695548 -2.062230 -0.000091
10 1 0 2.063536 -0.814422 0.000036
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0243067 9.0662860 4.9051823
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.1056826911 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952810416 A.U. after 14 cycles
Convg = 0.8077D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43926268D+02
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2397806785D-01 E2= -0.7387101724D-01
alpha-beta T2 = 0.1459561250D+00 E2= -0.4600561211D+00
beta-beta T2 = 0.2397806785D-01 E2= -0.7387101724D-01
ANorm= 0.1092662922D+01
E2 = -0.6077981556D+00 EUMP2 = -0.19256060857177D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 1 degrees of freedom in the 1st order CPHF.
1 vectors were produced by pass 0.
AX will form 1 AO Fock derivatives at one time.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.98D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000003555 -0.000019142 0.000005738
2 6 -0.000008395 0.000008752 -0.000006002
3 6 0.000002696 0.000008393 -0.000001963
4 8 0.000005653 0.000006373 -0.000007469
5 1 -0.000001511 -0.000001044 0.000002007
6 1 -0.000001737 -0.000002465 -0.000001828
7 1 -0.000000981 -0.000001711 0.000000676
8 1 -0.000000880 -0.000001697 -0.000001873
9 1 0.000001047 0.000000373 0.000004640
10 1 0.000000553 0.000002168 0.000006076
-------------------------------------------------------------------
Cartesian Forces: Max 0.000019142 RMS 0.000005480
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000010860 RMS 0.000003635
Search for a local minimum.
Step number 15 out of a maximum of 44
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10 11 12 13
14 15
Trust test= 1.02D+00 RLast= 7.90D-03 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00219 0.00809 0.02330 0.02639 0.03206
Eigenvalues --- 0.07746 0.07863 0.15851 0.16020 0.16027
Eigenvalues --- 0.16080 0.16553 0.17596 0.23315 0.25586
Eigenvalues --- 0.34896 0.34931 0.34972 0.35133 0.35146
Eigenvalues --- 0.38706 0.44470 0.57825 0.595411000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.02349.
Iteration 1 RMS(Cart)= 0.00006793 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53792 0.00001 0.00000 0.00001 0.00001 2.53793
R2 2.82211 0.00000 0.00000 0.00000 0.00000 2.82211
R3 2.60698 0.00000 0.00000 -0.00001 -0.00001 2.60696
R4 2.03724 0.00000 0.00000 0.00001 0.00001 2.03724
R5 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434
R6 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975
R7 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471
R8 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975
R9 1.82917 0.00000 0.00000 0.00000 0.00000 1.82917
A1 2.19523 0.00000 0.00000 0.00001 0.00000 2.19523
A2 2.16078 0.00001 0.00000 0.00002 0.00003 2.16080
A3 1.92718 -0.00001 0.00000 -0.00003 -0.00003 1.92715
A4 2.09534 0.00000 0.00000 -0.00001 -0.00001 2.09534
A5 2.12795 0.00001 0.00000 0.00003 0.00003 2.12799
A6 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986
A7 1.91951 0.00000 -0.00001 -0.00002 -0.00002 1.91949
A8 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049
A9 1.91948 0.00000 0.00001 -0.00001 0.00000 1.91948
A10 1.90569 0.00000 0.00000 0.00003 0.00003 1.90572
A11 1.88222 0.00000 0.00000 -0.00002 -0.00002 1.88220
A12 1.90571 0.00000 0.00000 0.00001 0.00001 1.90572
A13 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175
D1 0.00034 0.00000 0.00001 -0.00025 -0.00023 0.00011
D2 -3.14152 0.00000 0.00005 -0.00011 -0.00006 -3.14157
D3 -3.14155 0.00000 0.00001 -0.00005 -0.00004 -3.14158
D4 -0.00022 0.00000 0.00005 0.00009 0.00014 -0.00008
D5 -2.10672 0.00000 -0.00006 0.00020 0.00015 -2.10657
D6 -0.00033 0.00000 -0.00006 0.00023 0.00017 -0.00016
D7 2.10606 0.00000 -0.00005 0.00024 0.00019 2.10625
D8 1.03514 0.00000 -0.00006 0.00003 -0.00003 1.03511
D9 3.14153 0.00000 -0.00006 0.00005 -0.00001 3.14152
D10 -1.03527 0.00000 -0.00005 0.00007 0.00001 -1.03526
D11 0.00031 0.00000 -0.00007 -0.00022 -0.00029 0.00002
D12 -3.14154 0.00000 -0.00007 -0.00005 -0.00012 3.14153
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000170 0.001800 YES
RMS Displacement 0.000068 0.001200 YES
Predicted change in Energy=-2.429185D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.343 -DE/DX = 0.0 !
! R2 R(1,3) 1.4934 -DE/DX = 0.0 !
! R3 R(1,4) 1.3796 -DE/DX = 0.0 !
! R4 R(2,9) 1.0781 -DE/DX = 0.0 !
! R5 R(2,10) 1.0818 -DE/DX = 0.0 !
! R6 R(3,6) 1.09 -DE/DX = 0.0 !
! R7 R(3,7) 1.0873 -DE/DX = 0.0 !
! R8 R(3,8) 1.09 -DE/DX = 0.0 !
! R9 R(4,5) 0.968 -DE/DX = 0.0 !
! A1 A(2,1,3) 125.7773 -DE/DX = 0.0 !
! A2 A(2,1,4) 123.8034 -DE/DX = 0.0 !
! A3 A(3,1,4) 110.4193 -DE/DX = 0.0 !
! A4 A(1,2,9) 120.0544 -DE/DX = 0.0 !
! A5 A(1,2,10) 121.9227 -DE/DX = 0.0 !
! A6 A(9,2,10) 118.0229 -DE/DX = 0.0 !
! A7 A(1,3,6) 109.9798 -DE/DX = 0.0 !
! A8 A(1,3,7) 110.6087 -DE/DX = 0.0 !
! A9 A(1,3,8) 109.978 -DE/DX = 0.0 !
! A10 A(6,3,7) 109.1882 -DE/DX = 0.0 !
! A11 A(6,3,8) 107.8431 -DE/DX = 0.0 !
! A12 A(7,3,8) 109.1891 -DE/DX = 0.0 !
! A13 A(1,4,5) 108.9621 -DE/DX = 0.0 !
! D1 D(3,1,2,9) 0.0195 -DE/DX = 0.0 !
! D2 D(3,1,2,10) -179.9956 -DE/DX = 0.0 !
! D3 D(4,1,2,9) -179.9974 -DE/DX = 0.0 !
! D4 D(4,1,2,10) -0.0125 -DE/DX = 0.0 !
! D5 D(2,1,3,6) -120.706 -DE/DX = 0.0 !
! D6 D(2,1,3,7) -0.0187 -DE/DX = 0.0 !
! D7 D(2,1,3,8) 120.6685 -DE/DX = 0.0 !
! D8 D(4,1,3,6) 59.309 -DE/DX = 0.0 !
! D9 D(4,1,3,7) 179.9963 -DE/DX = 0.0 !
! D10 D(4,1,3,8) -59.3165 -DE/DX = 0.0 !
! D11 D(2,1,4,5) 0.0179 -DE/DX = 0.0 !
! D12 D(3,1,4,5) 180.0032 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.143046 -0.274038 0.205706
2 6 0 -0.235295 0.310647 1.354042
3 6 0 1.440612 -0.053813 -0.500023
4 8 0 -0.635577 -1.176433 -0.488984
5 1 0 -1.469490 -1.303260 -0.014180
6 1 0 1.258093 0.326834 -1.504927
7 1 0 2.056839 0.657155 0.044980
8 1 0 1.978833 -0.997074 -0.592823
9 1 0 0.422379 1.008291 1.846960
10 1 0 -1.193380 0.104668 1.812271
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343010 0.000000
3 C 1.493395 2.525679 0.000000
4 O 1.379552 2.401745 2.360288 0.000000
5 H 1.925596 2.449483 3.204038 0.967954 0.000000
6 H 2.128530 3.225551 1.089971 2.622583 3.509878
7 H 2.134376 2.662253 1.087308 3.300950 4.035063
8 H 2.128508 3.225335 1.089971 2.622612 3.509917
9 H 2.101455 1.078059 2.770052 3.368817 3.519415
10 H 2.123795 1.081817 3.508523 2.692237 2.322589
6 7 8 9 10
6 H 0.000000
7 H 1.774632 0.000000
8 H 1.761855 1.774642 0.000000
9 H 3.521072 2.458025 3.520878 0.000000
10 H 4.130724 3.740653 4.130527 1.851598 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.081072 -0.052620 -0.000081
2 6 0 1.003215 -1.029006 0.000044
3 6 0 -1.399252 -0.249772 0.000011
4 8 0 0.387489 1.292472 0.000023
5 1 0 1.349910 1.395818 -0.000091
6 1 0 -1.837514 0.219414 -0.880800
7 1 0 -1.644262 -1.309116 -0.000135
8 1 0 -1.837336 0.219145 0.881055
9 1 0 0.695548 -2.062230 -0.000091
10 1 0 2.063536 -0.814422 0.000036
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0243067 9.0662860 4.9051823
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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 -- -20.60183 -11.31134 -11.23003 -11.21574 -1.40031
Alpha occ. eigenvalues -- -1.05602 -0.95071 -0.79176 -0.68151 -0.64236
Alpha occ. eigenvalues -- -0.60641 -0.55440 -0.54064 -0.53549 -0.52485
Alpha occ. eigenvalues -- -0.33998
Alpha virt. eigenvalues -- 0.07494 0.08931 0.10455 0.11267 0.12009
Alpha virt. eigenvalues -- 0.13587 0.14397 0.16602 0.16855 0.18312
Alpha virt. eigenvalues -- 0.19802 0.22007 0.23277 0.31397 0.32075
Alpha virt. eigenvalues -- 0.34509 0.35498 0.38516 0.38778 0.39679
Alpha virt. eigenvalues -- 0.42534 0.44265 0.47661 0.50100 0.57116
Alpha virt. eigenvalues -- 0.60135 0.82965 0.85977 0.87198 0.93842
Alpha virt. eigenvalues -- 0.94223 0.98201 0.99812 1.03788 1.14910
Alpha virt. eigenvalues -- 1.16630 1.17897 1.22149 1.26213 1.27931
Alpha virt. eigenvalues -- 1.34687 1.41128 1.42955 1.45092 1.47682
Alpha virt. eigenvalues -- 1.54609 1.62990 1.63817 1.70424 1.75756
Alpha virt. eigenvalues -- 1.85486 1.87343 2.06538 2.06926 2.13857
Alpha virt. eigenvalues -- 2.17521 2.22096 2.29357 2.33897 2.39006
Alpha virt. eigenvalues -- 2.41033 2.42771 2.44352 2.50901 2.63299
Alpha virt. eigenvalues -- 2.65150 2.74224 2.77452 2.78365 2.85889
Alpha virt. eigenvalues -- 2.90371 2.97582 2.97757 2.99148 3.08069
Alpha virt. eigenvalues -- 3.16745 3.22426 3.22615 3.43048 3.48474
Alpha virt. eigenvalues -- 3.61971 3.74907 3.80481 3.82633 3.91886
Alpha virt. eigenvalues -- 4.01790 4.68542 4.76336 4.84182 5.08765
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.993860 0.382817 0.291752 0.251442 0.046200 -0.019636
2 C 0.382817 5.792002 -0.456598 0.005443 -0.112431 0.001564
3 C 0.291752 -0.456598 5.437235 -0.237292 0.064926 0.387826
4 O 0.251442 0.005443 -0.237292 8.297620 0.251441 -0.002329
5 H 0.046200 -0.112431 0.064926 0.251441 0.382209 -0.000155
6 H -0.019636 0.001564 0.387826 -0.002329 -0.000155 0.532706
7 H -0.073334 0.016043 0.417895 0.008397 -0.000173 -0.024031
8 H -0.019618 0.001525 0.387841 -0.002326 -0.000155 -0.030304
9 H -0.003929 0.356110 0.019718 0.003762 0.000131 0.000089
10 H 0.003538 0.355307 0.013227 -0.008254 0.003981 -0.000097
7 8 9 10
1 C -0.073334 -0.019618 -0.003929 0.003538
2 C 0.016043 0.001525 0.356110 0.355307
3 C 0.417895 0.387841 0.019718 0.013227
4 O 0.008397 -0.002326 0.003762 -0.008254
5 H -0.000173 -0.000155 0.000131 0.003981
6 H -0.024031 -0.030304 0.000089 -0.000097
7 H 0.538719 -0.024027 -0.000746 0.000145
8 H -0.024027 0.532695 0.000089 -0.000097
9 H -0.000746 0.000089 0.495112 -0.019439
10 H 0.000145 -0.000097 -0.019439 0.525372
Mulliken atomic charges:
1
1 C 0.146910
2 C -0.341782
3 C -0.326528
4 O -0.567903
5 H 0.364028
6 H 0.154367
7 H 0.141112
8 H 0.154376
9 H 0.149102
10 H 0.126318
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.146910
2 C -0.066362
3 C 0.123328
4 O -0.203875
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 289.5424
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.4965 Y= -0.5003 Z= -0.0003 Tot= 0.7049
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -21.0594 YY= -26.5651 ZZ= -27.7812
XY= 2.7452 XZ= -0.0004 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.0758 YY= -1.4298 ZZ= -2.6460
XY= 2.7452 XZ= -0.0004 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 7.3418 YYY= 0.7712 ZZZ= 0.0005 XYY= 3.3475
XXY= 7.2869 XXZ= -0.0003 XZZ= -2.5288 YZZ= 4.2707
YYZ= -0.0013 XYZ= -0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -181.0522 YYYY= -150.5433 ZZZZ= -38.7047 XXXY= 10.9384
XXXZ= -0.0002 YYYX= 11.7949 YYYZ= 0.0012 ZZZX= -0.0009
ZZZY= 0.0001 XXYY= -50.9158 XXZZ= -39.3518 YYZZ= -35.8318
XXYZ= -0.0008 YYXZ= -0.0004 ZZXY= 2.3971
N-N= 1.201056826911D+02 E-N=-6.896076053425D+02 KE= 1.914574059357D+02
1\1\GINC-NODE008\FOpt\RMP2-FC\6-31+G(d,p)\C3H6O1\MYS6\07-Mar-2018\0\\#
opt freq mp2/6-31+g(d,p)\\Enol_geometry_optimization\\0,1\C,0.1430458
612,-0.274038375,0.2057055009\C,-0.2352954175,0.3106467046,1.354042314
1\C,1.4406116857,-0.0538126239,-0.5000226383\O,-0.6355769238,-1.176433
3147,-0.4889837798\H,-1.4694904886,-1.30326035,-0.0141799106\H,1.25809
30874,0.3268338749,-1.5049270401\H,2.0568393976,0.6571549616,0.0449802
053\H,1.9788331519,-0.9970744209,-0.5928233962\H,0.4223789805,1.008291
2243,1.8469601419\H,-1.1933803344,0.104668319,1.8122706027\\Version=AM
64L-G03RevE.01\State=1-A\HF=-191.9528104\MP2=-192.5606086\RMSD=8.077e-
09\RMSF=5.480e-06\Thermal=0.\Dipole=-0.1227,0.1155163,0.2645269\PG=C01
[X(C3H6O1)]\\@
HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 6 minutes 38.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 7 12:45:16 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=111,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; -------------------------- Enol_geometry_optimization -------------------------- Redundant internal coordinates taken from checkpoint file: C3OH6-XYZ.chk Charge = 0 Multiplicity = 1 C,0,0.1430458612,-0.274038375,0.2057055009 C,0,-0.2352954175,0.3106467046,1.3540423141 C,0,1.4406116857,-0.0538126239,-0.5000226383 O,0,-0.6355769238,-1.1764333147,-0.4889837798 H,0,-1.4694904886,-1.30326035,-0.0141799106 H,0,1.2580930874,0.3268338749,-1.5049270401 H,0,2.0568393976,0.6571549616,0.0449802053 H,0,1.9788331519,-0.9970744209,-0.5928233962 H,0,0.4223789805,1.0082912243,1.8469601419 H,0,-1.1933803344,0.104668319,1.8122706027 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.343 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.4934 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.3796 calculate D2E/DX2 analytically !
! R4 R(2,9) 1.0781 calculate D2E/DX2 analytically !
! R5 R(2,10) 1.0818 calculate D2E/DX2 analytically !
! R6 R(3,6) 1.09 calculate D2E/DX2 analytically !
! R7 R(3,7) 1.0873 calculate D2E/DX2 analytically !
! R8 R(3,8) 1.09 calculate D2E/DX2 analytically !
! R9 R(4,5) 0.968 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 125.7773 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 123.8034 calculate D2E/DX2 analytically !
! A3 A(3,1,4) 110.4193 calculate D2E/DX2 analytically !
! A4 A(1,2,9) 120.0544 calculate D2E/DX2 analytically !
! A5 A(1,2,10) 121.9227 calculate D2E/DX2 analytically !
! A6 A(9,2,10) 118.0229 calculate D2E/DX2 analytically !
! A7 A(1,3,6) 109.9798 calculate D2E/DX2 analytically !
! A8 A(1,3,7) 110.6087 calculate D2E/DX2 analytically !
! A9 A(1,3,8) 109.978 calculate D2E/DX2 analytically !
! A10 A(6,3,7) 109.1882 calculate D2E/DX2 analytically !
! A11 A(6,3,8) 107.8431 calculate D2E/DX2 analytically !
! A12 A(7,3,8) 109.1891 calculate D2E/DX2 analytically !
! A13 A(1,4,5) 108.9621 calculate D2E/DX2 analytically !
! D1 D(3,1,2,9) 0.0195 calculate D2E/DX2 analytically !
! D2 D(3,1,2,10) -179.9956 calculate D2E/DX2 analytically !
! D3 D(4,1,2,9) -179.9974 calculate D2E/DX2 analytically !
! D4 D(4,1,2,10) -0.0125 calculate D2E/DX2 analytically !
! D5 D(2,1,3,6) -120.706 calculate D2E/DX2 analytically !
! D6 D(2,1,3,7) -0.0187 calculate D2E/DX2 analytically !
! D7 D(2,1,3,8) 120.6685 calculate D2E/DX2 analytically !
! D8 D(4,1,3,6) 59.309 calculate D2E/DX2 analytically !
! D9 D(4,1,3,7) 179.9963 calculate D2E/DX2 analytically !
! D10 D(4,1,3,8) -59.3165 calculate D2E/DX2 analytically !
! D11 D(2,1,4,5) 0.0179 calculate D2E/DX2 analytically !
! D12 D(3,1,4,5) -179.9968 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.143046 -0.274038 0.205706
2 6 0 -0.235295 0.310647 1.354042
3 6 0 1.440612 -0.053813 -0.500023
4 8 0 -0.635577 -1.176433 -0.488984
5 1 0 -1.469490 -1.303260 -0.014180
6 1 0 1.258093 0.326834 -1.504927
7 1 0 2.056839 0.657155 0.044980
8 1 0 1.978833 -0.997074 -0.592823
9 1 0 0.422379 1.008291 1.846960
10 1 0 -1.193380 0.104668 1.812271
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.343010 0.000000
3 C 1.493395 2.525679 0.000000
4 O 1.379552 2.401745 2.360288 0.000000
5 H 1.925596 2.449483 3.204038 0.967954 0.000000
6 H 2.128530 3.225551 1.089971 2.622583 3.509878
7 H 2.134376 2.662253 1.087308 3.300950 4.035063
8 H 2.128508 3.225335 1.089971 2.622612 3.509917
9 H 2.101455 1.078059 2.770052 3.368817 3.519415
10 H 2.123795 1.081817 3.508523 2.692237 2.322589
6 7 8 9 10
6 H 0.000000
7 H 1.774632 0.000000
8 H 1.761855 1.774642 0.000000
9 H 3.521072 2.458025 3.520878 0.000000
10 H 4.130724 3.740653 4.130527 1.851598 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.081072 -0.052620 -0.000081
2 6 0 1.003215 -1.029006 0.000044
3 6 0 -1.399252 -0.249772 0.000011
4 8 0 0.387489 1.292472 0.000023
5 1 0 1.349910 1.395818 -0.000091
6 1 0 -1.837514 0.219414 -0.880800
7 1 0 -1.644262 -1.309116 -0.000135
8 1 0 -1.837336 0.219145 0.881055
9 1 0 0.695548 -2.062230 -0.000091
10 1 0 2.063536 -0.814422 0.000036
---------------------------------------------------------------------
Rotational constants (GHZ): 10.0243067 9.0662860 4.9051823
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 106 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.
106 basis functions, 170 primitive gaussians, 106 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 120.1056826911 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 106 RedAO= T NBF= 106
NBsUse= 106 1.00D-06 NBFU= 106
Initial guess read from the checkpoint file:
C3OH6-XYZ.chk
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 17573149.
SCF Done: E(RHF) = -191.952810416 A.U. after 1 cycles
Convg = 0.1237D-08 -V/T = 2.0026
S**2 = 0.0000
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 5 106
NBasis= 106 NAE= 16 NBE= 16 NFC= 4 NFV= 0
NROrb= 102 NOA= 12 NOB= 12 NVA= 90 NVB= 90
**** Warning!!: The largest alpha MO coefficient is 0.43926267D+02
Disk-based method using ON**2 memory for 12 occupieds at a time.
Permanent disk used for amplitudes= 2554200 words.
Estimated scratch disk usage= 28333282 words.
Actual scratch disk usage= 26024162 words.
JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2397806779D-01 E2= -0.7387101716D-01
alpha-beta T2 = 0.1459561245D+00 E2= -0.4600561204D+00
beta-beta T2 = 0.2397806779D-01 E2= -0.7387101716D-01
ANorm= 0.1092662922D+01
E2 = -0.6077981547D+00 EUMP2 = -0.19256060857087D+03
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 16903912.
There are 33 degrees of freedom in the 1st order CPHF.
30 vectors were produced by pass 0.
AX will form 30 AO Fock derivatives at one time.
30 vectors were produced by pass 1.
30 vectors were produced by pass 2.
30 vectors were produced by pass 3.
30 vectors were produced by pass 4.
30 vectors were produced by pass 5.
24 vectors were produced by pass 6.
4 vectors were produced by pass 7.
1 vectors were produced by pass 8.
Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 209 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
MDV= 209715200.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 4147200
Warning! MaxDisk= -1 but minimum for overlay 11= 44011791..
WUsed= 6825373 WInt= 120818 WEnd= 23945728
Dk804= 11664000. Dk1111= 0. Dk1112= 37065600.
MaxDsk= -1 LAFull= 4147200 DskLim= -1.
NUsed= 96113871. 69507023. 50035812. 48251903. 40820201. 35865732.
Warning: trying to use only -1. words of disk,
but minimum is 35865732..
In DefCFB: NBatch= 6, ICI= 16, ICA= 15, LFMax= 16
Large arrays: LIAPS= 14042880, LIARS= 10150560 words.
SymMOI: orbitals are not symmetric.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2397806779D-01 E2= -0.7387101716D-01
alpha-beta T2 = 0.1459561245D+00 E2= -0.4600561204D+00
beta-beta T2 = 0.2397806779D-01 E2= -0.7387101716D-01
ANorm= 0.1545258723D+01
E2= -0.6077981547D+00 EUMP2= -0.19256060857087D+03
DoAtom=TTTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF.
Petite list used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
1 vectors were produced by pass 0.
1 vectors were produced by pass 1.
1 vectors were produced by pass 2.
1 vectors were produced by pass 3.
1 vectors were produced by pass 4.
1 vectors were produced by pass 5.
1 vectors were produced by pass 6.
1 vectors were produced by pass 7.
1 vectors were produced by pass 8.
1 vectors were produced by pass 9.
1 vectors were produced by pass 10.
1 vectors were produced by pass 11.
1 vectors were produced by pass 12.
Inv2: IOpt= 1 Iter= 1 AM= 2.20D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 13 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
R2 and R3 integrals will be kept in memory, NReq= 32985912.
DD1Dir will call FoFMem 1 times, MxPair= 272
NAB= 136 NAA= 0 NBB= 0.
Discarding MO integrals.
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (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 -- -20.60183 -11.31134 -11.23003 -11.21574 -1.40031
Alpha occ. eigenvalues -- -1.05602 -0.95071 -0.79176 -0.68151 -0.64236
Alpha occ. eigenvalues -- -0.60641 -0.55440 -0.54064 -0.53549 -0.52485
Alpha occ. eigenvalues -- -0.33998
Alpha virt. eigenvalues -- 0.07494 0.08931 0.10455 0.11267 0.12009
Alpha virt. eigenvalues -- 0.13587 0.14397 0.16602 0.16855 0.18312
Alpha virt. eigenvalues -- 0.19802 0.22007 0.23277 0.31397 0.32075
Alpha virt. eigenvalues -- 0.34509 0.35498 0.38516 0.38778 0.39679
Alpha virt. eigenvalues -- 0.42534 0.44265 0.47661 0.50100 0.57116
Alpha virt. eigenvalues -- 0.60135 0.82965 0.85977 0.87198 0.93842
Alpha virt. eigenvalues -- 0.94223 0.98201 0.99812 1.03788 1.14910
Alpha virt. eigenvalues -- 1.16630 1.17897 1.22149 1.26213 1.27931
Alpha virt. eigenvalues -- 1.34687 1.41128 1.42955 1.45092 1.47682
Alpha virt. eigenvalues -- 1.54609 1.62990 1.63817 1.70424 1.75756
Alpha virt. eigenvalues -- 1.85486 1.87343 2.06538 2.06926 2.13857
Alpha virt. eigenvalues -- 2.17521 2.22096 2.29357 2.33897 2.39006
Alpha virt. eigenvalues -- 2.41033 2.42771 2.44352 2.50901 2.63299
Alpha virt. eigenvalues -- 2.65150 2.74224 2.77452 2.78365 2.85889
Alpha virt. eigenvalues -- 2.90371 2.97582 2.97757 2.99148 3.08069
Alpha virt. eigenvalues -- 3.16745 3.22426 3.22615 3.43048 3.48474
Alpha virt. eigenvalues -- 3.61971 3.74907 3.80481 3.82633 3.91886
Alpha virt. eigenvalues -- 4.01790 4.68542 4.76336 4.84182 5.08765
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.993860 0.382817 0.291752 0.251442 0.046200 -0.019636
2 C 0.382817 5.792002 -0.456598 0.005443 -0.112431 0.001564
3 C 0.291752 -0.456598 5.437235 -0.237292 0.064926 0.387826
4 O 0.251442 0.005443 -0.237292 8.297620 0.251441 -0.002329
5 H 0.046200 -0.112431 0.064926 0.251441 0.382209 -0.000155
6 H -0.019636 0.001564 0.387826 -0.002329 -0.000155 0.532706
7 H -0.073334 0.016043 0.417895 0.008397 -0.000173 -0.024031
8 H -0.019618 0.001525 0.387841 -0.002326 -0.000155 -0.030304
9 H -0.003929 0.356110 0.019718 0.003762 0.000131 0.000089
10 H 0.003538 0.355307 0.013227 -0.008254 0.003981 -0.000097
7 8 9 10
1 C -0.073334 -0.019618 -0.003929 0.003538
2 C 0.016043 0.001525 0.356110 0.355307
3 C 0.417895 0.387841 0.019718 0.013227
4 O 0.008397 -0.002326 0.003762 -0.008254
5 H -0.000173 -0.000155 0.000131 0.003981
6 H -0.024031 -0.030304 0.000089 -0.000097
7 H 0.538719 -0.024027 -0.000746 0.000145
8 H -0.024027 0.532695 0.000089 -0.000097
9 H -0.000746 0.000089 0.495112 -0.019439
10 H 0.000145 -0.000097 -0.019439 0.525372
Mulliken atomic charges:
1
1 C 0.146910
2 C -0.341782
3 C -0.326528
4 O -0.567903
5 H 0.364028
6 H 0.154367
7 H 0.141112
8 H 0.154376
9 H 0.149102
10 H 0.126318
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.146910
2 C -0.066362
3 C 0.123328
4 O -0.203875
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 C 0.599885
2 C -0.327203
3 C 0.040686
4 O -0.675981
5 H 0.250876
6 H 0.002957
7 H 0.004918
8 H 0.002956
9 H 0.057611
10 H 0.043296
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.599885
2 C -0.226296
3 C 0.051516
4 O -0.425105
5 H 0.000000
6 H 0.000000
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 289.5424
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.4965 Y= -0.5003 Z= -0.0003 Tot= 0.7049
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -21.0594 YY= -26.5651 ZZ= -27.7812
XY= 2.7452 XZ= -0.0004 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.0758 YY= -1.4298 ZZ= -2.6460
XY= 2.7452 XZ= -0.0004 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 7.3418 YYY= 0.7712 ZZZ= 0.0005 XYY= 3.3475
XXY= 7.2869 XXZ= -0.0003 XZZ= -2.5288 YZZ= 4.2707
YYZ= -0.0013 XYZ= -0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -181.0522 YYYY= -150.5433 ZZZZ= -38.7047 XXXY= 10.9384
XXXZ= -0.0002 YYYX= 11.7949 YYYZ= 0.0012 ZZZX= -0.0009
ZZZY= 0.0001 XXYY= -50.9158 XXZZ= -39.3518 YYZZ= -35.8318
XXYZ= -0.0008 YYXZ= -0.0004 ZZXY= 2.3971
N-N= 1.201056826911D+02 E-N=-6.896076053072D+02 KE= 1.914574059181D+02
Exact polarizability: 44.854 -6.282 44.920 0.001 -0.001 30.963
Approx polarizability: 35.517 -6.191 36.826 0.001 -0.001 27.731
Full mass-weighted force constant matrix:
Low frequencies --- -2.7580 -1.7221 0.0013 0.0014 0.0016 1.4181
Low frequencies --- 173.4049 393.2908 410.0366
Diagonal vibrational polarizability:
1.5715668 7.2216719 27.2145545
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 173.4049 393.2908 410.0366
Red. masses -- 1.0745 1.0755 2.3321
Frc consts -- 0.0190 0.0980 0.2310
IR Inten -- 2.8962 114.3933 1.3558
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.14 0.00
2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.17 0.01 0.00
3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.18 0.00
4 8 0.00 0.00 0.05 0.00 0.00 -0.06 -0.12 -0.12 0.00
5 1 0.00 0.00 -0.07 0.00 0.00 0.97 -0.13 0.00 0.00
6 1 0.07 -0.49 -0.31 0.00 -0.05 -0.01 0.15 0.37 0.01
7 1 0.00 0.00 0.55 0.00 0.00 0.07 -0.43 0.27 0.00
8 1 -0.07 0.49 -0.31 0.00 0.05 -0.01 0.15 0.37 -0.01
9 1 0.00 0.00 -0.07 0.00 0.00 0.12 0.44 -0.07 0.00
10 1 0.00 0.00 -0.08 0.00 0.00 -0.16 0.12 0.30 0.00
4 5 6
A A A
Frequencies -- 475.3632 478.7788 722.6662
Red. masses -- 2.4330 2.5536 1.1762
Frc consts -- 0.3239 0.3449 0.3619
IR Inten -- 4.4780 19.4249 1.6052
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.33 0.13 0.00 0.00 0.00 0.00 0.09
2 6 0.00 0.00 -0.10 -0.03 -0.17 0.00 0.00 0.00 -0.02
3 6 0.00 0.00 -0.03 0.17 0.06 0.00 0.00 0.00 0.01
4 8 0.00 0.00 -0.07 -0.20 0.08 0.00 0.00 0.00 -0.07
5 1 0.00 0.00 -0.18 -0.23 0.44 0.00 0.00 0.00 0.11
6 1 0.42 0.12 -0.18 0.22 0.12 0.01 -0.01 0.00 0.01
7 1 0.00 0.00 -0.33 0.05 0.08 0.00 0.00 0.00 0.05
8 1 -0.42 -0.12 -0.18 0.22 0.12 0.00 0.01 0.00 0.01
9 1 0.00 0.00 0.16 -0.42 -0.06 0.00 0.00 0.00 -0.78
10 1 0.00 0.00 -0.50 0.04 -0.56 0.00 0.00 0.00 0.60
7 8 9
A A A
Frequencies -- 747.0039 877.8452 991.6916
Red. masses -- 1.2890 3.6430 1.5459
Frc consts -- 0.4238 1.6540 0.8957
IR Inten -- 82.4506 10.9535 12.5293
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.03 0.09 -0.06 0.00 0.03 0.05 0.00
2 6 0.00 0.00 0.16 0.20 -0.15 0.00 0.08 0.14 0.00
3 6 0.00 0.00 0.00 -0.31 -0.05 0.00 -0.05 -0.03 0.00
4 8 0.00 0.00 0.00 0.06 0.22 0.00 -0.01 -0.11 0.00
5 1 0.00 0.00 0.00 0.06 0.31 0.00 -0.01 -0.19 0.00
6 1 0.02 0.00 -0.01 -0.30 -0.03 0.01 0.01 0.06 0.01
7 1 0.00 0.00 -0.01 -0.48 -0.03 0.00 -0.21 0.01 0.00
8 1 -0.02 0.00 -0.01 -0.30 -0.03 -0.01 0.01 0.06 -0.01
9 1 0.00 0.00 -0.65 0.04 -0.12 0.00 -0.63 0.36 0.00
10 1 0.00 0.00 -0.74 0.26 -0.42 0.00 0.21 -0.55 0.00
10 11 12
A A A
Frequencies -- 1045.1760 1087.5456 1213.4734
Red. masses -- 1.5240 1.4486 1.4082
Frc consts -- 0.9809 1.0095 1.2218
IR Inten -- 37.7337 0.4486 134.8022
Atom AN X Y Z X Y Z X Y Z
1 6 0.05 0.04 0.00 0.00 0.00 -0.13 -0.09 -0.05 0.00
2 6 0.05 -0.03 0.00 0.00 0.00 0.01 0.07 -0.03 0.00
3 6 -0.06 0.15 0.00 0.00 0.00 0.15 0.04 0.06 0.00
4 8 -0.02 -0.10 0.00 0.00 0.00 0.01 -0.05 0.10 0.00
5 1 -0.06 0.22 0.00 0.00 0.00 0.03 0.08 -0.89 0.00
6 1 -0.38 -0.28 -0.06 0.62 -0.01 -0.18 -0.01 -0.07 -0.04
7 1 0.65 -0.02 0.00 0.00 0.00 -0.29 0.28 0.00 0.00
8 1 -0.38 -0.28 0.06 -0.62 0.01 -0.18 -0.01 -0.07 0.04
9 1 0.02 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.03 0.00
10 1 0.06 -0.08 0.00 0.00 0.00 0.17 0.12 -0.26 0.00
13 14 15
A A A
Frequencies -- 1377.8409 1450.9989 1491.0747
Red. masses -- 2.1684 1.2905 1.3096
Frc consts -- 2.4254 1.6009 1.7154
IR Inten -- 30.1132 34.0342 1.1358
Atom AN X Y Z X Y Z X Y Z
1 6 0.18 0.23 0.00 0.01 -0.09 0.00 0.11 0.00 0.00
2 6 -0.04 -0.07 0.00 0.01 0.00 0.00 0.01 -0.05 0.00
3 6 0.00 -0.04 0.00 0.12 0.04 0.00 -0.11 0.01 0.00
4 8 -0.07 -0.05 0.00 0.00 0.03 0.00 -0.02 0.01 0.00
5 1 0.00 -0.60 0.00 0.01 -0.03 0.00 0.02 -0.25 0.00
6 1 -0.26 0.03 0.15 -0.40 -0.23 0.11 0.27 -0.05 -0.21
7 1 -0.43 0.06 0.00 -0.43 0.15 0.00 0.17 -0.06 0.00
8 1 -0.26 0.03 -0.15 -0.40 -0.23 -0.11 0.27 -0.05 0.21
9 1 0.36 -0.19 0.00 -0.41 0.14 0.00 -0.49 0.12 0.00
10 1 -0.05 0.09 0.00 -0.07 0.36 0.00 -0.13 0.61 0.00
16 17 18
A A A
Frequencies -- 1513.4938 1539.3375 1746.1879
Red. masses -- 1.0462 1.0561 5.1820
Frc consts -- 1.4119 1.4744 9.3095
IR Inten -- 8.0933 9.3170 117.3774
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.36 -0.32 0.00
2 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.26 0.26 0.00
3 6 0.00 0.00 -0.06 0.00 -0.05 0.00 -0.08 0.02 0.00
4 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.00
5 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.03 -0.29 0.00
6 1 0.25 0.41 0.06 -0.21 0.46 0.36 -0.16 0.08 0.08
7 1 0.00 0.00 0.72 0.38 -0.12 0.00 0.24 -0.07 0.00
8 1 -0.25 -0.41 0.06 -0.21 0.46 -0.36 -0.16 0.08 -0.08
9 1 0.00 0.00 0.01 -0.20 0.04 0.00 0.45 0.11 0.00
10 1 0.00 0.00 0.00 -0.02 0.18 0.00 -0.19 -0.39 0.00
19 20 21
A A A
Frequencies -- 3126.6223 3212.8560 3242.4869
Red. masses -- 1.0357 1.1017 1.0965
Frc consts -- 5.9656 6.7001 6.7920
IR Inten -- 14.8268 8.6365 13.1074
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00
3 6 -0.05 0.00 0.00 0.00 0.00 0.09 0.00 -0.08 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.24 -0.26 0.50 -0.29 0.31 -0.56 -0.13 0.12 -0.26
7 1 0.10 0.48 0.00 0.00 0.00 0.02 0.18 0.78 0.00
8 1 0.24 -0.26 -0.50 0.29 -0.31 -0.56 -0.13 0.12 0.26
9 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.23 0.00
10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.32 0.07 0.00
22 23 24
A A A
Frequencies -- 3244.9367 3355.7024 3845.5237
Red. masses -- 1.0688 1.1156 1.0658
Frc consts -- 6.6305 7.4014 9.2864
IR Inten -- 2.3620 6.7585 34.7765
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.06 -0.03 0.00 0.06 0.08 0.00 0.00 0.00 0.00
3 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00
5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.12 0.00
6 1 -0.05 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00
7 1 0.08 0.34 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00
8 1 -0.05 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.15 0.47 0.00 -0.24 -0.80 0.00 0.00 0.00 0.00
10 1 -0.76 -0.16 0.00 -0.53 -0.10 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Molecular mass: 58.04186 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 180.03651 199.06070 367.92541
X 0.99952 0.03111 0.00000
Y -0.03111 0.99952 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.48109 0.43511 0.23541
Rotational constants (GHZ): 10.02431 9.06629 4.90518
Zero-point vibrational energy 225874.9 (Joules/Mol)
53.98540 (Kcal/Mol)
Warning -- explicit consideration of 5 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 249.49 565.86 589.95 683.94 688.86
(Kelvin) 1039.75 1074.77 1263.02 1426.82 1503.77
1564.73 1745.92 1982.40 2087.66 2145.32
2177.58 2214.76 2512.37 4498.51 4622.58
4665.21 4668.73 4828.10 5532.84
Zero-point correction= 0.086031 (Hartree/Particle)
Thermal correction to Energy= 0.090965
Thermal correction to Enthalpy= 0.091909
Thermal correction to Gibbs Free Energy= 0.059136
Sum of electronic and zero-point Energies= -192.474577
Sum of electronic and thermal Energies= -192.469644
Sum of electronic and thermal Enthalpies= -192.468700
Sum of electronic and thermal Free Energies= -192.501472
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 57.081 17.083 68.976
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.096
Rotational 0.889 2.981 24.093
Vibrational 55.304 11.121 6.787
Vibration 1 0.627 1.875 2.398
Vibration 2 0.760 1.485 0.988
Vibration 3 0.774 1.448 0.926
Vibration 4 0.832 1.305 0.723
Vibration 5 0.835 1.297 0.713
Q Log10(Q) Ln(Q)
Total Bot 0.629985D-27 -27.200670 -62.631857
Total V=0 0.234887D+13 12.370858 28.484954
Vib (Bot) 0.881786D-39 -39.054637 -89.926624
Vib (Bot) 1 0.116087D+01 0.064782 0.149167
Vib (Bot) 2 0.455407D+00 -0.341601 -0.786564
Vib (Bot) 3 0.431467D+00 -0.365052 -0.840564
Vib (Bot) 4 0.353225D+00 -0.451948 -1.040650
Vib (Bot) 5 0.349685D+00 -0.456323 -1.050723
Vib (V=0) 0.328770D+01 0.516892 1.190188
Vib (V=0) 1 0.176397D+01 0.246490 0.567565
Vib (V=0) 2 0.117631D+01 0.070522 0.162382
Vib (V=0) 3 0.116043D+01 0.064618 0.148788
Vib (V=0) 4 0.111218D+01 0.046176 0.106325
Vib (V=0) 5 0.111015D+01 0.045381 0.104493
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.173807D+08 7.240067 16.670871
Rotational 0.411054D+05 4.613899 10.623896
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000003558 -0.000019142 0.000005735
2 6 -0.000008396 0.000008752 -0.000006002
3 6 0.000002695 0.000008395 -0.000001959
4 8 0.000005651 0.000006373 -0.000007468
5 1 -0.000001511 -0.000001044 0.000002006
6 1 -0.000001736 -0.000002465 -0.000001829
7 1 -0.000000983 -0.000001713 0.000000675
8 1 -0.000000879 -0.000001697 -0.000001873
9 1 0.000001046 0.000000372 0.000004639
10 1 0.000000554 0.000002169 0.000006076
-------------------------------------------------------------------
Cartesian Forces: Max 0.000019142 RMS 0.000005480
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000010861 RMS 0.000003635
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00195 0.00774 0.01758 0.02594 0.03312
Eigenvalues --- 0.05967 0.06074 0.10693 0.11549 0.13072
Eigenvalues --- 0.14248 0.14841 0.16443 0.19096 0.24756
Eigenvalues --- 0.35133 0.35889 0.36400 0.36763 0.38020
Eigenvalues --- 0.39029 0.42376 0.53349 0.619411000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
Angle between quadratic step and forces= 65.69 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00010880 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53792 0.00001 0.00000 0.00001 0.00001 2.53793
R2 2.82211 0.00000 0.00000 0.00001 0.00001 2.82212
R3 2.60698 0.00000 0.00000 -0.00001 -0.00001 2.60697
R4 2.03724 0.00000 0.00000 0.00001 0.00001 2.03725
R5 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434
R6 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975
R7 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471
R8 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975
R9 1.82917 0.00000 0.00000 0.00001 0.00001 1.82917
A1 2.19523 0.00000 0.00000 0.00000 0.00000 2.19523
A2 2.16078 0.00001 0.00000 0.00003 0.00003 2.16081
A3 1.92718 -0.00001 0.00000 -0.00003 -0.00003 1.92715
A4 2.09534 0.00000 0.00000 -0.00001 -0.00001 2.09534
A5 2.12795 0.00001 0.00000 0.00006 0.00006 2.12801
A6 2.05989 -0.00001 0.00000 -0.00005 -0.00005 2.05984
A7 1.91951 0.00000 0.00000 -0.00004 -0.00004 1.91947
A8 1.93049 0.00000 0.00000 0.00001 0.00001 1.93050
A9 1.91948 0.00000 0.00000 0.00000 0.00000 1.91947
A10 1.90569 0.00000 0.00000 0.00003 0.00003 1.90573
A11 1.88222 0.00000 0.00000 -0.00002 -0.00002 1.88219
A12 1.90571 0.00000 0.00000 0.00002 0.00002 1.90573
A13 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175
D1 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000
D2 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159
D3 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159
D4 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000
D5 -2.10672 0.00000 0.00000 0.00030 0.00030 -2.10642
D6 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000
D7 2.10606 0.00000 0.00000 0.00035 0.00035 2.10642
D8 1.03514 0.00000 0.00000 0.00004 0.00004 1.03518
D9 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159
D10 -1.03527 0.00000 0.00000 0.00009 0.00009 -1.03518
D11 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000
D12 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000283 0.001800 YES
RMS Displacement 0.000109 0.001200 YES
Predicted change in Energy=-3.436333D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.343 -DE/DX = 0.0 !
! R2 R(1,3) 1.4934 -DE/DX = 0.0 !
! R3 R(1,4) 1.3796 -DE/DX = 0.0 !
! R4 R(2,9) 1.0781 -DE/DX = 0.0 !
! R5 R(2,10) 1.0818 -DE/DX = 0.0 !
! R6 R(3,6) 1.09 -DE/DX = 0.0 !
! R7 R(3,7) 1.0873 -DE/DX = 0.0 !
! R8 R(3,8) 1.09 -DE/DX = 0.0 !
! R9 R(4,5) 0.968 -DE/DX = 0.0 !
! A1 A(2,1,3) 125.7773 -DE/DX = 0.0 !
! A2 A(2,1,4) 123.8034 -DE/DX = 0.0 !
! A3 A(3,1,4) 110.4193 -DE/DX = 0.0 !
! A4 A(1,2,9) 120.0544 -DE/DX = 0.0 !
! A5 A(1,2,10) 121.9227 -DE/DX = 0.0 !
! A6 A(9,2,10) 118.0229 -DE/DX = 0.0 !
! A7 A(1,3,6) 109.9798 -DE/DX = 0.0 !
! A8 A(1,3,7) 110.6087 -DE/DX = 0.0 !
! A9 A(1,3,8) 109.978 -DE/DX = 0.0 !
! A10 A(6,3,7) 109.1882 -DE/DX = 0.0 !
! A11 A(6,3,8) 107.8431 -DE/DX = 0.0 !
! A12 A(7,3,8) 109.1891 -DE/DX = 0.0 !
! A13 A(1,4,5) 108.9621 -DE/DX = 0.0 !
! D1 D(3,1,2,9) 0.0195 -DE/DX = 0.0 !
! D2 D(3,1,2,10) 180.0044 -DE/DX = 0.0 !
! D3 D(4,1,2,9) 180.0026 -DE/DX = 0.0 !
! D4 D(4,1,2,10) -0.0125 -DE/DX = 0.0 !
! D5 D(2,1,3,6) -120.706 -DE/DX = 0.0 !
! D6 D(2,1,3,7) -0.0187 -DE/DX = 0.0 !
! D7 D(2,1,3,8) 120.6685 -DE/DX = 0.0 !
! D8 D(4,1,3,6) 59.309 -DE/DX = 0.0 !
! D9 D(4,1,3,7) 179.9963 -DE/DX = 0.0 !
! D10 D(4,1,3,8) -59.3165 -DE/DX = 0.0 !
! D11 D(2,1,4,5) 0.0179 -DE/DX = 0.0 !
! D12 D(3,1,4,5) 180.0032 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN.
-- JERRY BOATZ
Job cpu time: 0 days 0 hours 4 minutes 51.3 seconds.
File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Wed Mar 7 13:24:08 2018.
