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exe PID=

2080.

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All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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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
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--------------------------------------------------------------Cite this work as:
Gaussian 03, Revision B.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,
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., Pittsburgh PA, 2003.
*********************************************
Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
02-Jul-2014
*********************************************
----------------------# MP2/6-31G(d) OPT TEST
----------------------1/18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=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(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=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;
-----------ATOMO NEUTRO
-----------Symbolic Z-matrix:

Charge = 0 Multiplicity = 1
N
H
1
B1
H
1
B2
C
1
B3
H
4
B4
C
4
B5
H
6
B6
H
6
B7
H
6
B8
C
4
B9
O
10 B10
O
10 B11
H
12 B12
Variables:
B1
1.
B2
1.
B3
1.47
B4
1.07
B5
1.54
B6
1.07
B7
1.07
B8
1.07
B9
1.54
B10
1.2584
B11
1.43
B12
0.96
A1
109.4712
A2
109.47125
A3
109.47123
A4
109.4712
A5
109.4712
A6
109.4712
A7
109.47123
A8
109.4712
A9
120.22695
A10
119.88653
A11
109.5
D1
-119.99999
D2
59.88888
D3
179.88887
D4
55.14538
D5
175.14539
D6
-64.85461
D7
120.00001
D8
-60.35315
D9
119.64685
D10
162.90911

2
3
1
1
4
4
4
1
4
4
10

A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11

2
3
3
1
1
1
6
1
1
4

D1
D2
D3
D4
D5
D6
D7
D8
D9
D10

0
0
0
0
0
0
0
0
0
0

8 tetrahedral angles replaced.


GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

!
------------------------------------------------------------------------------! R1

R(1,2)

1.0

estimate D2E/DX2

R(1,3)

1.0

estimate D2E/DX2

R(1,4)

1.47

estimate D2E/DX2

R(4,5)

1.07

estimate D2E/DX2

R(4,6)

1.54

estimate D2E/DX2

R(4,10)

1.54

estimate D2E/DX2

R(6,7)

1.07

estimate D2E/DX2

R(6,8)

1.07

estimate D2E/DX2

R(6,9)

1.07

estimate D2E/DX2

R(10,11)

1.2584

estimate D2E/DX2

R(10,12)

1.43

estimate D2E/DX2

R(12,13)

0.96

estimate D2E/DX2

A(2,1,3)

109.4712

estimate D2E/DX2

A(2,1,4)

109.4712

estimate D2E/DX2

A(3,1,4)

109.4712

estimate D2E/DX2

A(1,4,5)

109.4712

estimate D2E/DX2

A(1,4,6)

109.4712

estimate D2E/DX2

A(1,4,10)

109.4712

estimate D2E/DX2

A(5,4,6)

109.4712

estimate D2E/DX2

A(5,4,10)

109.4712

estimate D2E/DX2

A(6,4,10)

109.4712

estimate D2E/DX2

A(4,6,7)

109.4712

estimate D2E/DX2

A(4,6,8)

109.4712

estimate D2E/DX2

A(4,6,9)

109.4712

estimate D2E/DX2

A(7,6,8)

109.4712

estimate D2E/DX2

A(7,6,9)

109.4712

estimate D2E/DX2

A(8,6,9)

109.4712

estimate D2E/DX2

A(4,10,11)

120.2269

estimate D2E/DX2

A(4,10,12)

119.8865

estimate D2E/DX2

!
! R2
!
! R3
!
! R4
!
! R5
!
! R6
!
! R7
!
! R8
!
! R9
!
! R10
!
! R11
!
! R12
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! A7
!
! A8
!
! A9
!
! A10
!
! A11
!
! A12
!
! A13
!
! A14
!
! A15
!
! A16
!
! A17

!
! A18

A(11,10,12)

119.8865

estimate D2E/DX2

A(10,12,13)

109.5

estimate D2E/DX2

D(2,1,4,5)

-60.1111

estimate D2E/DX2

D(2,1,4,6)

59.8889

estimate D2E/DX2

D(2,1,4,10)

179.8889

estimate D2E/DX2

D(3,1,4,5)

59.8889

estimate D2E/DX2

D(3,1,4,6)

179.8889

estimate D2E/DX2

D(3,1,4,10)

-60.1111

estimate D2E/DX2

D(1,4,6,7)

55.1454

estimate D2E/DX2

D(1,4,6,8)

175.1454

estimate D2E/DX2

D(1,4,6,9)

-64.8546

estimate D2E/DX2

D(5,4,6,7)

175.1454

estimate D2E/DX2

D(5,4,6,8)

-64.8546

estimate D2E/DX2

D(5,4,6,9)

55.1454

estimate D2E/DX2

D(10,4,6,7)

-64.8546

estimate D2E/DX2

D(10,4,6,8)

55.1454

estimate D2E/DX2

D(10,4,6,9)

175.1454

estimate D2E/DX2

D(1,4,10,11)

-60.3532

estimate D2E/DX2

D(1,4,10,12)

119.6468

estimate D2E/DX2

D(5,4,10,11)

179.6469

estimate D2E/DX2

D(5,4,10,12)

-0.3531

estimate D2E/DX2

D(6,4,10,11)

59.6469

estimate D2E/DX2

D(6,4,10,12)

-120.3531

estimate D2E/DX2

D(4,10,12,13)

162.9091

estimate D2E/DX2

D(11,10,12,13)

-17.0909

estimate D2E/DX2

!
! A19
!
! D1
!
! D2
!
! D3
!
! D4
!
! D5
!
! D6
!
! D7
!
! D8
!
! D9
!
! D10
!
! D11
!
! D12
!
! D13
!
! D14
!
! D15
!
! D16
!
! D17
!
! D18
!
! D19
!
! D20
!
! D21
!
! D22
!
! D23
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 64 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)

Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.000000
2
1
0
0.000000
0.000000
1.000000
3
1
0
0.942809
0.000000 -0.333333
4
6
0
-0.692965 -1.200250 -0.490000
5
1
0
-0.187433 -2.073900 -0.134931
6
6
0
-2.144075 -1.201659
0.025632
7
1
0
-2.624271 -0.288505 -0.258028
8
1
0
-2.672657 -2.029444 -0.398955
9
1
0
-2.143537 -1.288007
1.092142
10
6
0
-0.695404 -1.198843 -2.029997
11
8
0
-1.246458 -0.260355 -2.661780
12
8
0
-0.069321 -2.267669 -2.744512
13
1
0
-0.377653 -2.269260 -3.653648
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.000000 0.000000
3 H
1.000000 1.632993 0.000000
4 C
1.470000 2.034920 2.034920 0.000000
5 H
2.086720 2.371553 2.370205 1.070000 0.000000
6 C
2.457987 2.643943 3.331921 1.540000 2.148263
7 H
2.652661 2.924494 3.579520 2.148263 3.023403
8 H
3.379483 3.635769 4.146630 2.148263 2.499604
9 H
2.728825 2.502439 3.635447 2.148263 2.439196
10 C
2.457987 3.331921 2.645682 1.540000 2.148263
11 O
2.950681 3.876864 3.206609 2.430306 3.285642
12 O
3.560825 4.378185 3.461288 2.571214 2.619429
13 H
4.317558 5.191205 4.232925 3.354233 3.529266
6
7
8
9
10
6 C
0.000000
7 H
1.070000 0.000000
8 H
1.070000 1.747303 0.000000
9 H
1.070000 1.747303 1.747303 0.000000
10 C
2.514810 2.772926 2.694388 3.442788 0.000000
11 O
2.985624 2.770773 3.206882 3.994089 1.258400
12 O
3.621420 4.077679 3.512228 4.470126 1.430000
13 H
4.218663 4.527794 3.989685 5.157880 1.970533
11
12
13
11 O
0.000000
12 O
2.328477 0.000000
13 H
2.402982 0.960000 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.349604 -1.206416
0.247647
2
1
0
-2.287620 -1.278389 -0.091390
3
1
0
-0.865732 -2.064192
0.074190
4
6
0
-0.661474 -0.107069 -0.444316
5
1
0
-0.644819 -0.302638 -1.496160

6
6
0
-1.408228
1.213467 -0.179473
7
1
0
-1.498926
1.366510
0.875635
8
1
0
-0.861565
2.025277 -0.611935
9
1
0
-2.383042
1.166129 -0.618103
10
6
0
0.782210
0.005564
0.079794
11
8
0
0.997710
0.241153
1.297016
12
8
0
1.881660 -0.158126 -0.819825
13
1
0
2.678925
0.196229 -0.419324
--------------------------------------------------------------------Rotational constants (GHZ):
5.1455407
2.5049871
2.4124659
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
244.1108848352 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.834498677
A.U. after 16 cycles
Convg =
0.7531D-08
-V/T = 2.0033
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42140616 words.
Actual
scratch disk usage=
39018440 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):

alpha-alpha T2 =
0.3703605009D-01 E2=
-0.1192197632D+00
alpha-beta T2 =
0.2074155183D+00 E2=
-0.6736112652D+00
beta-beta T2 =
0.3703605009D-01 E2=
-0.1192197632D+00
ANorm=
0.1132028100D+01
E2 =
-0.9120507917D+00 EUMP2 =
-0.32274654946881D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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)
Virtual (A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
The electronic state is
Alpha occ. eigenvalues
Alpha occ. eigenvalues
Alpha occ. eigenvalues
Alpha occ. eigenvalues
Alpha occ. eigenvalues
Alpha virt. eigenvalues
Alpha virt. eigenvalues
Alpha virt. eigenvalues
Alpha virt. eigenvalues
Alpha virt. eigenvalues

(A) (A) (A) (A) (A) (A)


(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
1-A.
-- -20.61663 -20.56024
-- -11.22533 -1.42472
-- -0.90865 -0.78541
-- -0.64083 -0.60135
-- -0.52797 -0.46428
-0.14845 0.21564
-0.30389 0.33015
-0.42766 0.50092
-0.75824 0.77554
-0.92977 0.94921

(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)

(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)

(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)

-15.55548
-1.33278
-0.70931
-0.57117
-0.44304
0.22798
0.34244
0.52038
0.84171
0.98725

(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)

-11.40286
-1.20306
-0.68291
-0.54434
-0.40327
0.28354
0.36124
0.73047
0.86218
1.00411

-11.28889
-1.02381
-0.66187
-0.53885
0.29373
0.39537
0.73715
0.88972
1.07979

Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha

virt. eigenvalues -1.10202 1.13801 1.14263 1.16365 1.18100


virt. eigenvalues -1.20449 1.22048 1.23979 1.25956 1.27323
virt. eigenvalues -1.29069 1.32812 1.38851 1.40385 1.45367
virt. eigenvalues -1.57942 1.61178 1.66466 1.72979 1.73987
virt. eigenvalues -1.89424 1.91316 2.02444 2.02797 2.06795
virt. eigenvalues -2.07747 2.09704 2.12813 2.22027 2.23557
virt. eigenvalues -2.28185 2.32312 2.36266 2.42017 2.51802
virt. eigenvalues -2.53812 2.60445 2.63960 2.69706 2.72184
virt. eigenvalues -2.79712 2.85008 2.90973 2.95176 2.96151
virt. eigenvalues -3.09662 3.15862 3.31125 3.33190 4.17882
virt. eigenvalues -4.21865 4.52935 4.60595 4.72066 5.00468
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 N
7.046290 0.332148 0.329940 0.277851 -0.051486 -0.064209
2 H
0.332148 0.375795 -0.022705 -0.033901 -0.002618 -0.003824
3 H
0.329940 -0.022705 0.378767 -0.033903 -0.001518 0.005272
4 C
0.277851 -0.033901 -0.033903 5.006207 0.408108 0.341618
5 H -0.051486 -0.002618 -0.001518 0.408108 0.553544 -0.044625
6 C -0.064209 -0.003824 0.005272 0.341618 -0.044625 5.123614
7 H
0.001910 -0.000151 -0.000083 -0.033914 0.004400 0.387792
8 H
0.003814 -0.000074 -0.000148 -0.036693 0.000817 0.387772
9 H -0.001969 0.002000 -0.000101 -0.037357 -0.004368 0.392544
10 C -0.053098 0.005679 -0.004005 0.324065 -0.054599 -0.036684
11 O
0.002252 -0.000054 0.000453 -0.076291 0.002945 -0.000126
12 O
0.000660 -0.000053 0.000348 -0.054150 0.003959 0.000697
13 H -0.000100 0.000004 -0.000024 0.004537 -0.000264 -0.000232
7
8
9
10
11
12
1 N
0.001910 0.003814 -0.001969 -0.053098 0.002252 0.000660
2 H -0.000151 -0.000074 0.002000 0.005679 -0.000054 -0.000053
3 H -0.000083 -0.000148 -0.000101 -0.004005 0.000453 0.000348
4 C -0.033914 -0.036693 -0.037357 0.324065 -0.076291 -0.054150
5 H
0.004400 0.000817 -0.004368 -0.054599 0.002945 0.003959
6 C
0.387792 0.387772 0.392544 -0.036684 -0.000126 0.000697
7 H
0.466963 -0.020741 -0.024200 -0.005487 0.004409 0.000099
8 H -0.020741 0.520075 -0.024693 -0.004418 -0.000041 0.000374
9 H -0.024200 -0.024693 0.523849 0.004823 0.000097 -0.000042
10 C -0.005487 -0.004418 0.004823 4.267017 0.529831 0.269171
11 O
0.004409 -0.000041 0.000097 0.529831 8.164114 -0.073765
12 O
0.000099 0.000374 -0.000042 0.269171 -0.073765 8.356967
13 H -0.000005 -0.000023 0.000004 -0.009013 0.006021 0.247976
13
1 N -0.000100
2 H
0.000004
3 H -0.000024
4 C
0.004537
5 H -0.000264
6 C -0.000232
7 H -0.000005
8 H -0.000023
9 H
0.000004
10 C -0.009013
11 O
0.006021
12 O
0.247976
13 H
0.279524
Mulliken atomic charges:
1
1 N -0.824006
2 H
0.347754
3 H
0.347707
4 C -0.056179

5
6
7
8
9
10
11
12
13
Sum of
Atomic

H
0.185706
C -0.489609
H
0.219007
H
0.173979
H
0.169412
C
0.766718
O -0.559844
O -0.752239
H
0.471594
Mulliken charges= 0.00000
charges with hydrogens summed into heavy atoms:
1
1 N -0.128545
2 H
0.000000
3 H
0.000000
4 C
0.129527
5 H
0.000000
6 C
0.072789
7 H
0.000000
8 H
0.000000
9 H
0.000000
10 C
0.766718
11 O -0.559844
12 O -0.280645
13 H
0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 604.3027
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
-0.8982
Y=
-0.0962
Z=
-3.0442 Tot=
3.1754
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -29.3133 YY= -33.0169 ZZ= -43.3506
XY=
1.8801 XZ=
1.5075 YZ=
0.3596
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
5.9136 YY=
2.2100 ZZ=
-8.1237
XY=
1.8801 XZ=
1.5075 YZ=
0.3596
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
19.5038 YYY=
-9.3824 ZZZ=
-3.8856 XYY=
0.3300
XXY=
1.0927 XXZ=
-4.4465 XZZ=
-2.9634 YZZ=
0.6238
YYZ=
-1.4195 XYZ=
-4.9083
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -311.3432 YYYY= -163.0620 ZZZZ= -147.2650 XXXY=
26.2021
XXXZ=
1.6490 YYYX=
12.2850 YYYZ=
2.1830 ZZZX=
-0.9933
ZZZY=
3.1658 XXYY= -95.2883 XXZZ= -104.8342 YYZZ= -55.8014
XXYZ=
0.9320 YYXZ=
1.7198 ZZXY=
-1.7743
N-N= 2.441108848352D+02 E-N=-1.244438388426D+03 KE= 3.207816641982D+02
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.021798617
0.003797237 -0.022301871
2
1
0.002243357 -0.001651245
0.015399313
3
1
0.016686892
0.000990860 -0.001056424
4
6
0.001426485
0.004961119 -0.005995646
5
1
0.005496004 -0.022647145
0.001448136
6
6
0.022234820
0.000320025 -0.013766849
7
1
-0.005427065
0.013327203 -0.005245589
8
1
-0.009953862 -0.013280145 -0.004162406
9
1
0.000008742 -0.002093670
0.016708525

10
6
-0.018604092
0.034810683 -0.055039119
11
8
0.023870584 -0.047061127
0.027871067
12
8
-0.008993009
0.016162437
0.060917423
13
1
-0.007190238
0.012363767 -0.014776560
------------------------------------------------------------------Cartesian Forces: Max
0.060917423 RMS
0.020405899
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.059542882 RMS
0.014106771
Search for a local minimum.
Step number 1 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --0.00237 0.00237 0.00500 0.00766 0.01295
Eigenvalues --0.04248 0.04828 0.05056 0.05720 0.05720
Eigenvalues --0.06194 0.16000 0.16000 0.16000 0.16000
Eigenvalues --0.16000 0.16000 0.16855 0.17980 0.25000
Eigenvalues --0.25000 0.28519 0.28519 0.35740 0.37230
Eigenvalues --0.37230 0.37230 0.37230 0.40989 0.47688
Eigenvalues --0.47688 0.55473 0.802091000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.69838254D-02.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.863
Iteration 1 RMS(Cart)= 0.05625579 RMS(Int)= 0.00206350
Iteration 2 RMS(Cart)= 0.00180218 RMS(Int)= 0.00014824
Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00014804
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014804
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.88973 0.01540 0.00000 0.02637 0.02637 1.91610
R2
1.88973 0.01608 0.00000 0.02755 0.02755 1.91727
R3
2.77790 -0.00144 0.00000 -0.00324 -0.00324 2.77466
R4
2.02201 0.02157 0.00000 0.04662 0.04662 2.06862
R5
2.91018 -0.00863 0.00000 -0.02386 -0.02386 2.88632
R6
2.91018 -0.01894 0.00000 -0.05236 -0.05236 2.85782
R7
2.02201 0.01520 0.00000 0.03285 0.03285 2.05486
R8
2.02201 0.01684 0.00000 0.03640 0.03640 2.05841
R9
2.02201 0.01682 0.00000 0.03636 0.03636 2.05837
R10
2.37803 -0.05954 0.00000 -0.06198 -0.06198 2.31605
R11
2.70231 -0.05146 0.00000 -0.10165 -0.10165 2.60065
R12
1.81414 0.01628 0.00000 0.02416 0.02416 1.83829
A1
1.91063 -0.00293 0.00000 -0.02246 -0.02243 1.88821
A2
1.91063 -0.00205 0.00000 -0.01392 -0.01390 1.89673
A3
1.91063 0.00447 0.00000 0.01617 0.01618 1.92682
A4
1.91063 0.00509 0.00000 0.05301 0.05301 1.96364
A5
1.91063 0.00079 0.00000 -0.00008 -0.00068 1.90996
A6
1.91063 -0.00348 0.00000 -0.02385 -0.02394 1.88669
A7
1.91063 -0.00101 0.00000 -0.00109 -0.00159 1.90904
A8
1.91063 -0.00054 0.00000 -0.00964 -0.00949 1.90114
A9
1.91063 -0.00085 0.00000 -0.01835 -0.01866 1.89197
A10
1.91063 -0.00306 0.00000 -0.01392 -0.01392 1.89672
A11
1.91063 0.00411 0.00000 0.01989 0.01992 1.93055
A12
1.91063 -0.00037 0.00000 -0.00278 -0.00281 1.90783
A13
1.91063 -0.00004 0.00000 0.00200 0.00206 1.91269

A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.91063
1.91063
2.09836
2.09241
2.09241
1.91114
-1.04914
1.04526
3.13965
1.04526
3.13965
-1.04914
0.96247
3.05686
-1.13193
3.05686
-1.13193
0.96247
-1.13193
0.96247
3.05686
-1.05336
2.08823
3.13543
-0.00616
1.04103
-2.10056
2.84330
-0.29829

0.00131 0.00000 0.00423 0.00418 1.91481


-0.00196 0.00000 -0.00941 -0.00941 1.90123
0.01820 0.00000 0.05671 0.05666 2.15501
-0.03083 0.00000 -0.09607 -0.09612 1.99629
0.01263 0.00000 0.03936 0.03931 2.13172
-0.02009 0.00000 -0.09274 -0.09274 1.81840
0.00017 0.00000 -0.00038 -0.00069 -1.04983
0.00253 0.00000 0.03069 0.03088 1.07614
-0.00016 0.00000 -0.00643 -0.00628 3.13337
-0.00194 0.00000 -0.02652 -0.02685 1.01841
0.00043 0.00000 0.00456 0.00472 -3.13881
-0.00226 0.00000 -0.03257 -0.03244 -1.08157
-0.00354 0.00000 -0.03009 -0.03001 0.93246
-0.00294 0.00000 -0.02400 -0.02396 3.03290
-0.00305 0.00000 -0.02504 -0.02501 -1.15693
0.00256 0.00000 0.03411 0.03407 3.09093
0.00315 0.00000 0.04021 0.04011 -1.09181
0.00305 0.00000 0.03916 0.03907 1.00154
0.00076 0.00000 0.01040 0.01045 -1.12147
0.00136 0.00000 0.01650 0.01650 0.97897
0.00125 0.00000 0.01545 0.01546 3.07232
0.00140 0.00000 0.01183 0.01167 -1.04169
0.00208 0.00000 0.03043 0.03032 2.11856
-0.00238 0.00000 -0.03258 -0.03261 3.10282
-0.00169 0.00000 -0.01398 -0.01396 -0.02012
-0.00029 0.00000 -0.01411 -0.01399 1.02704
0.00040 0.00000 0.00450 0.00466 -2.09590
0.00472 0.00000 0.10021 0.10029 2.94359
0.00541 0.00000 0.11875 0.11867 -0.17963
Item
Value
Threshold Converged?
Maximum Force
0.059543
0.000450
NO
RMS
Force
0.014107
0.000300
NO
Maximum Displacement
0.236591
0.001800
NO
RMS
Displacement
0.056759
0.001200
NO
Predicted change in Energy=-1.445071D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.005834 -0.000409 -0.036095
2
1
0
0.010125 -0.009029
0.977699
3
1
0
0.952871
0.015435 -0.367761
4
6
0
-0.689914 -1.211705 -0.505836
5
1
0
-0.189842 -2.128915 -0.178798
6
6
0
-2.130389 -1.211098
0.002007
7
1
0
-2.600235 -0.273309 -0.284701
8
1
0
-2.687703 -2.044167 -0.424482
9
1
0
-2.129770 -1.304988
1.087193
10
6
0
-0.716658 -1.179853 -2.017557
11
8
0
-1.250594 -0.287025 -2.665532
12
8
0
-0.106904 -2.256902 -2.619314
13
1
0
-0.366119 -2.185929 -3.554234
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.013957 0.000000

3
4
5
6
7
8
9
10
11
12
13

H
C
H
C
H
H
H
C
O
O
H

1.014578 1.643055 0.000000


1.468285 2.034051 2.055159 0.000000
2.141205 2.423094 2.437157 1.094668 0.000000
2.445599 2.641732 3.338803 1.527375 2.154252
2.620533 2.911611 3.565786 2.139817 3.043762
3.394143 3.658712 4.183175 2.165819 2.511345
2.734009 2.504126 3.655555 2.149333 2.458640
2.412995 3.297059 2.633983 1.512292 2.135249
2.923270 3.865207 3.197888 2.415301 3.271330
3.431470 4.243245 3.369885 2.428811 2.445277
4.157355 5.041713 4.091375 3.216626 3.380517
6
7
8
9
10
6 C
0.000000
7 H
1.087384 0.000000
8 H
1.089264 1.778518 0.000000
9 H
1.089241 1.779830 1.772805 0.000000
10 C
2.465410 2.715230 2.677675 3.413505 0.000000
11 O
2.956977 2.736800 3.189848 3.986495 1.225602
12 O
3.472682 3.949905 3.394564 4.328547 1.376207
13 H
4.087762 4.397640 3.899384 5.042754 1.869878
11
12
13
11 O
0.000000
12 O
2.278284 0.000000
13 H
2.275505 0.972782 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.314322 -1.200952
0.243949
2
1
0
-2.263794 -1.267980 -0.105504
3
1
0
-0.843020 -2.078346
0.050499
4
6
0
-0.637432 -0.094030 -0.443368
5
1
0
-0.594123 -0.237923 -1.527673
6
6
0
-1.361607
1.214756 -0.134298
7
1
0
-1.443707
1.320810
0.944784
8
1
0
-0.813497
2.062278 -0.543903
9
1
0
-2.356201
1.189490 -0.577683
10
6
0
0.772362
0.001650
0.095475
11
8
0
1.032572
0.203490
1.276006
12
8
0
1.755385 -0.134367 -0.857997
13
1
0
2.570999
0.131110 -0.399084
--------------------------------------------------------------------Rotational constants (GHZ):
5.1681811
2.6450493
2.5499767
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.0323180188 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F

One-electron integrals computed using PRISM.


NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.852388830
A.U. after 14 cycles
Convg =
0.6475D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42249368 words.
Actual
scratch disk usage=
39172248 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3654753804D-01 E2=
-0.1189864865D+00
alpha-beta T2 =
0.2044101178D+00 E2=
-0.6708540150D+00
beta-beta T2 =
0.3654753804D-01 E2=
-0.1189864865D+00
ANorm=
0.1130267753D+01
E2 =
-0.9088269880D+00 EUMP2 =
-0.32276121581833D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.008893705
0.000871201 -0.005401949
2
1
0.002347297
0.000028636
0.003871390
3
1
0.004032343 -0.000766421
0.001398448
4
6
0.005505101
0.000172054
0.001908123
5
1
0.000676899 -0.004751159 -0.001660836
6
6
0.005646586
0.000819384 -0.002150744
7
1
-0.001303596
0.001990687 -0.000749297
8
1
-0.001953791 -0.002435428
0.000326979
9
1
-0.001567949 -0.000206108
0.003241953
10
6
-0.004001352
0.009547629 -0.013834534
11
8
0.004597601 -0.011620814
0.004489838
12
8
-0.007561171
0.004122758
0.016371608
13
1
0.002475738
0.002227580 -0.007810979
------------------------------------------------------------------Cartesian Forces: Max
0.016371608 RMS
0.005462179
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.012842269 RMS
0.003490185
Search for a local minimum.
Step number 2 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
Eigenvalues --0.00237 0.00237 0.00498 0.00766 0.01277
Eigenvalues --0.04297 0.05058 0.05210 0.05625 0.05791
Eigenvalues --0.06134 0.15871 0.16000 0.16000 0.16000
Eigenvalues --0.16000 0.16533 0.17242 0.17630 0.23234
Eigenvalues --0.25144 0.28514 0.29526 0.35718 0.37218
Eigenvalues --0.37230 0.37230 0.37684 0.40660 0.47482
Eigenvalues --0.47703 0.55031 0.786861000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.59113569D-03.
Quartic linear search produced a step of 0.26270.
Iteration 1 RMS(Cart)= 0.04866484 RMS(Int)= 0.00914172
Iteration 2 RMS(Cart)= 0.01060596 RMS(Int)= 0.00026038
Iteration 3 RMS(Cart)= 0.00023996 RMS(Int)= 0.00008041
Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008041
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)

R1
R2
R3
R4
R5
R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.91610
1.91727
2.77466
2.06862
2.88632
2.85782
2.05486
2.05841
2.05837
2.31605
2.60065
1.83829
1.88821
1.89673
1.92682
1.96364
1.90996
1.88669
1.90904
1.90114
1.89197
1.89672
1.93055
1.90783
1.91269
1.91481
1.90123
2.15501
1.99629
2.13172
1.81840
-1.04983
1.07614
3.13337
1.01841
-3.13881
-1.08157
0.93246
3.03290
-1.15693
3.09093
-1.09181
1.00154
-1.12147
0.97897
3.07232
-1.04169
2.11856
3.10282
-0.02012
1.02704
-2.09590
2.94359
-0.17963

0.00391 0.00693 0.00329 0.01022


0.00334 0.00724 0.00150 0.00874
-0.00110 -0.00085 -0.00296 -0.00381
0.00379 0.01225 0.00004 0.01228
-0.00055 -0.00627 0.00436 -0.00190
0.00095 -0.01376 0.01903 0.00527
0.00248 0.00863 -0.00063 0.00800
0.00273 0.00956 -0.00074 0.00883
0.00325 0.00955 0.00099 0.01054
-0.01284 -0.01628 -0.00451 -0.02080
-0.01097 -0.02671 -0.00612 -0.03283
0.00701 0.00635 0.00954 0.01589
-0.00204 -0.00589 -0.02364 -0.02965
0.00122 -0.00365 0.00636 0.00265
0.00010 0.00425 -0.01182 -0.00763
0.00174 0.01393 0.00277 0.01673
-0.00189 -0.00018 -0.01067 -0.01101
0.00052 -0.00629 0.01343 0.00713
0.00020 -0.00042 -0.00091 -0.00144
-0.00150 -0.00249 -0.01478 -0.01726
0.00093 -0.00490 0.01068 0.00571
-0.00020 -0.00366 0.00347 -0.00019
0.00114 0.00523 0.00199 0.00720
0.00196 -0.00074 0.01589 0.01511
-0.00038 0.00054 -0.00328 -0.00272
-0.00084 0.00110 -0.00709 -0.00602
-0.00169 -0.00247 -0.01097 -0.01349
0.00839 0.01488 0.02539 0.04009
-0.01037 -0.02525 -0.02340 -0.04883
0.00199 0.01033 -0.00135 0.00879
0.00199 -0.02436 0.04543 0.02107
0.00045 -0.00018 -0.00209 -0.00234
0.00054 0.00811 -0.00892 -0.00081
0.00090 -0.00165 0.00561 0.00393
-0.00124 -0.00705 -0.03395 -0.04101
-0.00115 0.00124 -0.04078 -0.03948
-0.00079 -0.00852 -0.02625 -0.03474
-0.00005 -0.00788 0.05438 0.04651
0.00005 -0.00630 0.05377 0.04746
-0.00008 -0.00657 0.05155 0.04498
0.00100 0.00895 0.05023 0.05918
0.00111 0.01054 0.04961 0.06012
0.00098 0.01026 0.04739 0.05765
-0.00015 0.00275 0.03814 0.04091
-0.00005 0.00433 0.03752 0.04185
-0.00018 0.00406 0.03530 0.03938
0.00105 0.00307 0.04639 0.04946
0.00108 0.00797 0.00825 0.01606
-0.00048 -0.00857 0.04371 0.03525
-0.00044 -0.00367 0.00557 0.00186
-0.00040 -0.00368 0.04706 0.04351
-0.00036 0.00122 0.00892 0.01011
0.00418 0.02635 0.22442 0.25052
0.00414 0.03117 0.18652 0.21794
Item
Value
Threshold Converged?
Maximum Force
0.012842
0.000450
NO
RMS
Force
0.003490
0.000300
NO
Maximum Displacement
0.281937
0.001800
NO
RMS
Displacement
0.056573
0.001200
NO
Predicted change in Energy=-2.603149D-03

1.92632
1.92601
2.77084
2.08091
2.88442
2.86309
2.06286
2.06724
2.06891
2.29526
2.56783
1.85418
1.85856
1.89938
1.91919
1.98037
1.89895
1.89382
1.90761
1.88388
1.89768
1.89652
1.93775
1.92293
1.90997
1.90879
1.88773
2.19511
1.94746
2.14052
1.83947
-1.05217
1.07533
3.13731
0.97740
3.10490
-1.11631
0.97897
3.08036
-1.11195
-3.13307
-1.03169
1.05919
-1.08057
1.02082
3.11170
-0.99223
2.13462
3.13807
-0.01826
1.07055
-2.08578
-3.08907
0.03832

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.014297 -0.007076 -0.051569
2
1
0
0.023489 -0.025561
0.966929
3
1
0
0.951566 -0.009688 -0.376955
4
6
0
-0.704057 -1.212646 -0.521429
5
1
0
-0.204237 -2.147765 -0.224267
6
6
0
-2.129847 -1.207574
0.023453
7
1
0
-2.618083 -0.280968 -0.284208
8
1
0
-2.698109 -2.061797 -0.356119
9
1
0
-2.116512 -1.265253
1.116671
10
6
0
-0.761524 -1.174830 -2.034948
11
8
0
-1.249588 -0.287056 -2.704947
12
8
0
-0.172841 -2.269071 -2.584969
13
1
0
-0.216924 -2.128610 -3.555054
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019367 0.000000
3 H
1.019202 1.633280 0.000000
4 C
1.466266 2.038064 2.051601 0.000000
5 H
2.156026 2.444291 2.435275 1.101168 0.000000
6 C
2.433593 2.631380 3.330219 1.526368 2.157151
7 H
2.628467 2.934021 3.581143 2.141914 3.052078
8 H
3.393740 3.647438 4.187088 2.173620 2.498834
9 H
2.714241 2.477674 3.635996 2.163602 2.496746
10 C
2.419874 3.308827 2.653521 1.515082 2.129727
11 O
2.940195 3.895097 3.215829 2.433531 3.272425
12 O
3.399981 4.205694 3.353272 2.378323 2.364025
13 H
4.100777 4.992889 3.994435 3.206114 3.330865
6
7
8
9
10
6 C
0.000000
7 H
1.091617 0.000000
8 H
1.093934 1.784076 0.000000
9 H
1.094820 1.784056 1.772525 0.000000
10 C
2.471922 2.703867 2.712110 3.431746 0.000000
11 O
3.011042 2.780790 3.280992 4.038960 1.214598
12 O
3.429361 3.901957 3.374568 4.299727 1.358835
13 H
4.160924 4.458451 4.048941 5.116526 1.875368
11
12
13
11 O
0.000000
12 O
2.258797 0.000000
13 H
2.276049 0.981191 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------

1
7
0
1.299855
1.214408
0.199569
2
1
0
2.252842
1.278021 -0.156628
3
1
0
0.833427
2.080898 -0.065789
4
6
0
0.633071
0.072612 -0.434178
5
1
0
0.573373
0.153016 -1.530783
6
6
0
1.383058 -1.203650 -0.062054
7
1
0
1.428564 -1.277396
1.026119
8
1
0
0.879416 -2.086770 -0.465953
9
1
0
2.399904 -1.175749 -0.466872
10
6
0
-0.780011 -0.018852
0.104621
11
8
0
-1.088359 -0.121548
1.274930
12
8
0
-1.700452
0.046241 -0.892868
13
1
0
-2.572730
0.028916 -0.443908
--------------------------------------------------------------------Rotational constants (GHZ):
5.1795407
2.6484988
2.5672634
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.5235778829 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855259815
A.U. after 16 cycles
Convg =
0.7516D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80

Disk-based method using ON**2 memory for 18 occupieds at a time.


Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3639001179D-01 E2=
-0.1188274107D+00
alpha-beta T2 =
0.2037154325D+00 E2=
-0.6700334888D+00
beta-beta T2 =
0.3639001179D-01 E2=
-0.1188274107D+00
ANorm=
0.1129820984D+01
E2 =
-0.9076883102D+00 EUMP2 =
-0.32276294812493D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000737569
0.000619311 -0.002354172
2
1
-0.000134930 -0.000489394 -0.000051364
3
1
0.000690947 -0.000052704
0.000482707
4
6
-0.001599822 -0.002501645
0.004997665
5
1
-0.000447951
0.000156463 -0.001570788
6
6
0.000236866
0.000056691 -0.000469189
7
1
-0.000223741 -0.000185762
0.000212098
8
1
0.000128160
0.000033129
0.000334298
9
1
-0.000061805
0.000417306 -0.000371874
10
6
0.003583739
0.002876039
0.001121711
11
8
-0.002736064
0.002960950 -0.001675394
12
8
0.003020520 -0.002987642 -0.001346690
13
1
-0.001718351 -0.000902742
0.000690991
------------------------------------------------------------------Cartesian Forces: Max
0.004997665 RMS
0.001681926
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.

Internal Forces: Max


0.004187840 RMS
0.001037028
Search for a local minimum.
Step number 3 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 3
Trust test= 6.65D-01 RLast= 3.89D-01 DXMaxT set to 4.24D-01
Eigenvalues --0.00235 0.00239 0.00495 0.00763 0.02102
Eigenvalues --0.04346 0.05035 0.05217 0.05538 0.05722
Eigenvalues --0.06133 0.15543 0.16000 0.16000 0.16000
Eigenvalues --0.16053 0.16479 0.17166 0.17379 0.21952
Eigenvalues --0.25235 0.28507 0.29444 0.35677 0.37222
Eigenvalues --0.37230 0.37236 0.37705 0.42032 0.47293
Eigenvalues --0.47702 0.54894 0.797561000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-9.12891437D-04.
Quartic linear search produced a step of -0.17617.
Iteration 1 RMS(Cart)= 0.05485109 RMS(Int)= 0.00312409
Iteration 2 RMS(Cart)= 0.00382647 RMS(Int)= 0.00184500
Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00184500
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184500
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92632 -0.00005 -0.00180 0.00314 0.00134 1.92766
R2
1.92601 0.00050 -0.00154 0.00352 0.00198 1.92800
R3
2.77084 -0.00064 0.00067 -0.00278 -0.00211 2.76873
R4
2.08091 -0.00076 -0.00216 0.00199 -0.00018 2.08073
R5
2.88442 -0.00018 0.00034 -0.00084 -0.00050 2.88392
R6
2.86309 0.00118 -0.00093 0.00606 0.00513 2.86822
R7
2.06286 -0.00012 -0.00141 0.00208 0.00067 2.06353
R8
2.06724 -0.00021 -0.00155 0.00212 0.00057 2.06780
R9
2.06891 -0.00039 -0.00186 0.00233 0.00048 2.06939
R10
2.29526 0.00419 0.00366 -0.00202 0.00164 2.29690
R11
2.56783 0.00396 0.00578 -0.00219 0.00359 2.57142
R12
1.85418 -0.00074 -0.00280 0.00420 0.00140 1.85558
A1
1.85856 -0.00009 0.00522 -0.01448 -0.00927 1.84929
A2
1.89938 -0.00099 -0.00047 -0.00559 -0.00606 1.89332
A3
1.91919 0.00050 0.00134 -0.00197 -0.00063 1.91856
A4
1.98037 0.00066 -0.00295 0.01393 0.01094 1.99131
A5
1.89895 0.00022 0.00194 -0.00284 -0.00093 1.89802
A6
1.89382 -0.00123 -0.00126 -0.00674 -0.00799 1.88583
A7
1.90761 -0.00003 0.00025 0.00433 0.00455 1.91215
A8
1.88388 -0.00027 0.00304 -0.01144 -0.00837 1.87551
A9
1.89768 0.00065 -0.00101 0.00236 0.00134 1.89903
A10
1.89652 0.00046 0.00003 0.00254 0.00258 1.89910
A11
1.93775 0.00007 -0.00127 0.00321 0.00194 1.93969
A12
1.92293 -0.00004 -0.00266 0.00472 0.00206 1.92500
A13
1.90997 -0.00014 0.00048 -0.00064 -0.00017 1.90980
A14
1.90879 -0.00033 0.00106 -0.00479 -0.00373 1.90506
A15
1.88773 -0.00004 0.00238 -0.00521 -0.00283 1.88491
A16
2.19511 -0.00032 -0.00706 0.01355 -0.00129 2.19382
A17
1.94746 -0.00101 0.00860 -0.01863 -0.01779 1.92968
A18
2.14052 0.00135 -0.00155 0.00802 -0.00140 2.13912
A19
1.83947 -0.00020 -0.00371 0.00759 0.00388 1.84335
D1
-1.05217 -0.00040 0.00041 -0.02000 -0.01964 -1.07181
D2
1.07533 0.00017 0.00014 -0.00717 -0.00703 1.06830
D3
3.13731 0.00037 -0.00069 -0.00976 -0.01042 3.12688
D4
0.97740 -0.00079 0.00723 -0.04171 -0.03452 0.94287

D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

3.10490
-1.11631
0.97897
3.08036
-1.11195
-3.13307
-1.03169
1.05919
-1.08057
1.02082
3.11170
-0.99223
2.13462
3.13807
-0.01826
1.07055
-2.08578
-3.08907
0.03832

-0.00023 0.00695 -0.02888 -0.02191 3.08298


-0.00002 0.00612 -0.03147 -0.02531 -1.14162
-0.00061 -0.00819 0.05371 0.04552 1.02449
-0.00043 -0.00836 0.05653 0.04818 3.12853
-0.00047 -0.00792 0.05516 0.04724 -1.06471
0.00034 -0.01043 0.07199 0.06156 -3.07151
0.00051 -0.01059 0.07481 0.06422 -0.96747
0.00048 -0.01016 0.07345 0.06328 1.12247
0.00037 -0.00721 0.06205 0.05485 -1.02572
0.00054 -0.00737 0.06487 0.05751 1.07832
0.00051 -0.00694 0.06351 0.05657 -3.11492
-0.00092 -0.00871 -0.11729 -0.12562 -1.11786
0.00072 -0.00283 0.10552 0.10236 2.23698
-0.00082 -0.00621 -0.12313 -0.12901 3.00906
0.00083 -0.00033 0.09968 0.09897 0.08071
-0.00099 -0.00766 -0.12317 -0.13047 0.94008
0.00066 -0.00178 0.09964 0.09751 -1.98828
-0.00250 -0.04413 -0.10547 -0.14914 3.04497
-0.00093 -0.03840 0.10928 0.07042 0.10874
Item
Value
Threshold Converged?
Maximum Force
0.004188
0.000450
NO
RMS
Force
0.001037
0.000300
NO
Maximum Displacement
0.220750
0.001800
NO
RMS
Displacement
0.055222
0.001200
NO
Predicted change in Energy=-5.887162D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.005370
0.002917 -0.018773
2
1
0
0.001932 -0.033062
1.000640
3
1
0
0.973466
0.001031 -0.306508
4
6
0
-0.675789 -1.199114 -0.521086
5
1
0
-0.177180 -2.140898 -0.243962
6
6
0
-2.112381 -1.210899 -0.006253
7
1
0
-2.616523 -0.304773 -0.348573
8
1
0
-2.654797 -2.088735 -0.370312
9
1
0
-2.123338 -1.236384
1.088468
10
6
0
-0.699844 -1.125489 -2.036907
11
8
0
-1.285820 -0.289997 -2.697165
12
8
0
-0.201580 -2.269833 -2.578948
13
1
0
-0.333740 -2.182659 -3.548033
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.020074 0.000000
3 H
1.020252 1.629011 0.000000
4 C
1.465149 2.033381 2.050960 0.000000
5 H
2.162446 2.454402 2.432233 1.101074 0.000000
6 C
2.431667 2.621346 3.328871 1.526103 2.160187
7 H
2.649823 2.958126 3.603236 2.143841 3.054946
8 H
3.393825 3.628155 4.187539 2.175001 2.481384
9 H
2.692144 2.443864 3.614879 2.165052 2.526074
10 C
2.414221 3.303420 2.657686 1.517799 2.125767
11 O
2.983142 3.924039 3.302168 2.435970 3.266974
12 O
3.429051 4.225874 3.420752 2.367722 2.338670

13 H

4.164162 5.042209 4.121259 3.201056 3.308041


6
7
8
9
10
6 C
0.000000
7 H
1.091974 0.000000
8 H
1.094234 1.784505 0.000000
9 H
1.095072 1.782194 1.771154 0.000000
10 C
2.475099 2.682854 2.743579 3.436074 0.000000
11 O
2.961802 2.699421 3.244041 3.991002 1.215465
12 O
3.375094 3.829880 3.305925 4.267448 1.360734
13 H
4.080696 4.355927 3.936246 5.059173 1.880197
11
12
13
11 O
0.000000
12 O
2.260377 0.000000
13 H
2.283112 0.981932 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.370875 -1.166100
0.234427
2
1
0
-2.326649 -1.171898 -0.121962
3
1
0
-0.971545 -2.070103 -0.019009
4
6
0
-0.633233 -0.089869 -0.432112
5
1
0
-0.559965 -0.204838 -1.524714
6
6
0
-1.302896
1.241191 -0.102229
7
1
0
-1.304724
1.375380
0.981466
8
1
0
-0.773625
2.076123 -0.571386
9
1
0
-2.335493
1.247503 -0.466766
10
6
0
0.780449 -0.076504
0.120189
11
8
0
1.090134
0.163822
1.270708
12
8
0
1.689327 -0.105657 -0.892080
13
1
0
2.566517 -0.003705 -0.462736
--------------------------------------------------------------------Rotational constants (GHZ):
5.1712704
2.6569060
2.5767077
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.6184180702 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.852925900
A.U. after 16 cycles
Convg =
0.7512D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645925343D-01 E2=
-0.1189279050D+00
alpha-beta T2 =
0.2041655362D+00 E2=
-0.6706102077D+00
beta-beta T2 =
0.3645925343D-01 E2=
-0.1189279050D+00
ANorm=
0.1130081432D+01
E2 =
-0.9084660177D+00 EUMP2 =
-0.32276139191733D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.24D-16 Conv= 1.00D-12.

Inverted reduced A of dimension 16 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
7
0.001063201
0.000268403
0.001804108
2
1
-0.000218682
0.000617171 -0.000083773
3
1
-0.000092331
0.000056474
0.000117045
4
6
0.005968433
0.003111894
0.002088667
5
1
0.000110635
0.000895586 -0.000058519
6
6
-0.000705400 -0.000052433 -0.001817890
7
1
0.000176380 -0.000335358
0.000359714
8
1
0.000473837
0.000358288 -0.000227138
9
1
0.000886382
0.000014161 -0.000487350
10
6
-0.022847310 -0.013016026
0.003175148
11
8
0.007267780
0.007725118 -0.002408465
12
8
0.008455610
0.000481453 -0.003871092
13
1
-0.000538534 -0.000124733
0.001409546
------------------------------------------------------------------Cartesian Forces: Max
0.022847310 RMS
0.004986429
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.005121988 RMS
0.002063198
Search for a local minimum.
Step number 4 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3
Trust test=-2.64D+00 RLast= 3.72D-01 DXMaxT set to 2.12D-01
Eigenvalues --0.00226 0.00239 0.00742 0.01571 0.04319
Eigenvalues --0.04541 0.04875 0.05252 0.05520 0.05692
Eigenvalues --0.06232 0.15654 0.15943 0.16000 0.16000
Eigenvalues --0.16046 0.16696 0.16985 0.17553 0.21924
Eigenvalues --0.24680 0.28556 0.29455 0.35775 0.37214
Eigenvalues --0.37223 0.37230 0.37692 0.40296 0.47285
Eigenvalues --0.47692 0.54841 0.780721000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-5.65251408D-04.
Quartic linear search produced a step of -0.79222.
Maximum step size ( 0.212) exceeded in Quadratic search.
-- Step size scaled by 0.856
Iteration 1 RMS(Cart)= 0.03643556 RMS(Int)= 0.00169269
Iteration 2 RMS(Cart)= 0.00217342 RMS(Int)= 0.00006147
Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00006138
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006138
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92766 -0.00011 -0.00106 0.00018 -0.00088 1.92678
R2
1.92800 -0.00012 -0.00157 0.00118 -0.00039 1.92761
R3
2.76873 0.00175 0.00167 -0.00089 0.00079 2.76952
R4
2.08073 -0.00073 0.00014 -0.00179 -0.00165 2.07908
R5
2.88392 -0.00152 0.00040 -0.00166 -0.00126 2.88266
R6
2.86822 0.00157 -0.00407 0.00478 0.00071 2.86893
R7
2.06353 -0.00047 -0.00053 -0.00023 -0.00076 2.06277
R8
2.06780 -0.00045 -0.00045 -0.00041 -0.00086 2.06694

R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.06939
2.29690
2.57142
1.85558
1.84929
1.89332
1.91856
1.99131
1.89802
1.88583
1.91215
1.87551
1.89903
1.89910
1.93969
1.92500
1.90980
1.90506
1.88491
2.19382
1.92968
2.13912
1.84335
-1.07181
1.06830
3.12688
0.94287
3.08298
-1.14162
1.02449
3.12853
-1.06471
-3.07151
-0.96747
1.12247
-1.02572
1.07832
-3.11492
-1.11786
2.23698
3.00906
0.08071
0.94008
-1.98828
3.04497
0.10874

-0.00050 -0.00038 -0.00084 -0.00122 2.06817


0.00311 -0.00130 0.00499 0.00369 2.30059
0.00358 -0.00284 0.00936 0.00652 2.57793
-0.00133 -0.00111 -0.00118 -0.00229 1.85329
-0.00013 0.00734 -0.00528 0.00209 1.85138
0.00077 0.00480 -0.00641 -0.00160 1.89172
0.00012 0.00050 0.00138 0.00189 1.92045
-0.00077 -0.00867 0.01027 0.00163 1.99294
0.00032 0.00074 0.00119 0.00194 1.89996
0.00190 0.00633 -0.00853 -0.00220 1.88363
0.00062 -0.00360 0.00540 0.00182 1.91397
0.00022 0.00663 -0.00655 0.00006 1.87557
-0.00240 -0.00106 -0.00259 -0.00365 1.89538
0.00046 -0.00204 0.00325 0.00122 1.90032
-0.00037 -0.00153 0.00097 -0.00056 1.93913
-0.00127 -0.00164 -0.00197 -0.00360 1.92140
0.00011 0.00013 0.00075 0.00089 1.91069
0.00033 0.00295 -0.00278 0.00018 1.90524
0.00075 0.00224 -0.00034 0.00190 1.88681
0.00031 0.00102 0.00109 0.00225 2.19606
0.00220 0.01409 -0.00324 0.01098 1.94066
-0.00068 0.00111 0.00603 0.00727 2.14639
-0.00057 -0.00307 -0.00192 -0.00499 1.83836
-0.00013 0.01556 -0.02589 -0.01030 -1.08211
0.00038 0.00557 -0.01092 -0.00535 1.06295
-0.00125 0.00826 -0.01811 -0.00986 3.11702
0.00021 0.02735 -0.03504 -0.00767 0.93520
0.00072 0.01736 -0.02007 -0.00272 3.08026
-0.00091 0.02005 -0.02726 -0.00723 -1.14885
0.00030 -0.03606 0.03929 0.00323 1.02771
0.00050 -0.03817 0.04294 0.00477 3.13330
0.00037 -0.03742 0.04185 0.00443 -1.06028
-0.00004 -0.04877 0.05658 0.00781 -3.06370
0.00016 -0.05088 0.06023 0.00936 -0.95811
0.00003 -0.05014 0.05915 0.00902 1.13149
-0.00080 -0.04345 0.05027 0.00682 -1.01890
-0.00060 -0.04556 0.05392 0.00836 1.08668
-0.00073 -0.04482 0.05284 0.00802 -3.10690
0.00496 0.09952 0.00594 0.10537 -1.01248
-0.00433 -0.08109 -0.01458 -0.09561 2.14137
0.00463 0.10220 0.00253 0.10468 3.11374
-0.00465 -0.07841 -0.01799 -0.09631 -0.01560
0.00508 0.10336 0.00118 0.10446 1.04454
-0.00421 -0.07725 -0.01934 -0.09652 -2.08479
0.00395 0.11815 -0.08025 0.03813 3.08310
-0.00512 -0.05579 -0.09936 -0.15538 -0.04664
Item
Value
Threshold Converged?
Maximum Force
0.005122
0.000450
NO
RMS
Force
0.002063
0.000300
NO
Maximum Displacement
0.098165
0.001800
NO
RMS
Displacement
0.036087
0.001200
NO
Predicted change in Energy=-4.192432D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.009999 -0.008324 -0.043165

2
1
0
0.006295 -0.028858
0.976106
3
1
0
0.965346 -0.020593 -0.341567
4
6
0
-0.695788 -1.212993 -0.518924
5
1
0
-0.198641 -2.154238 -0.240815
6
6
0
-2.124824 -1.210137
0.014749
7
1
0
-2.630732 -0.308382 -0.335135
8
1
0
-2.674360 -2.092190 -0.326340
9
1
0
-2.117390 -1.216198
1.109135
10
6
0
-0.745090 -1.154526 -2.035171
11
8
0
-1.249903 -0.266874 -2.698004
12
8
0
-0.154086 -2.251508 -2.590453
13
1
0
-0.281793 -2.153073 -3.557828
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019608 0.000000
3 H
1.020046 1.629757 0.000000
4 C
1.465565 2.032292 2.052472 0.000000
5 H
2.163238 2.457669 2.432583 1.100201 0.000000
6 C
2.433144 2.619407 3.330334 1.525437 2.160283
7 H
2.653964 2.958277 3.607582 2.143854 3.054693
8 H
3.394334 3.624861 4.187984 2.173666 2.477973
9 H
2.688466 2.436701 3.610716 2.161374 2.526634
10 C
2.412929 3.301438 2.660769 1.518174 2.125499
11 O
2.941493 3.890215 3.243575 2.439380 3.271861
12 O
3.397251 4.205501 3.359702 2.379745 2.352073
13 H
4.126340 5.015161 4.055511 3.207815 3.318056
6
7
8
9
10
6 C
0.000000
7 H
1.091569 0.000000
8 H
1.093778 1.784363 0.000000
9 H
1.094428 1.781450 1.771487 0.000000
10 C
2.471625 2.676140 2.742517 3.431278 0.000000
11 O
3.002377 2.737073 3.314461 4.018465 1.217419
12 O
3.428606 3.872464 3.391662 4.314323 1.364183
13 H
4.129068 4.393877 4.021269 5.101735 1.878890
11
12
13
11 O
0.000000
12 O
2.269615 0.000000
13 H
2.287855 0.980721 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.303566 -1.205926
0.221445
2
1
0
-2.261669 -1.257091 -0.123549
3
1
0
-0.859056 -2.083580 -0.048049
4
6
0
-0.634297 -0.081018 -0.437753
5
1
0
-0.559888 -0.178699 -1.531081
6
6
0
-1.372901
1.206649 -0.086559
7
1
0
-1.369883
1.331051
0.997894
8
1
0
-0.897439
2.073508 -0.554364

9
1
0
-2.407615
1.154652 -0.439311
10
6
0
0.779254
0.007105
0.109017
11
8
0
1.083013
0.149656
1.279282
12
8
0
1.701617 -0.079170 -0.892381
13
1
0
2.571137
0.041335 -0.455086
--------------------------------------------------------------------Rotational constants (GHZ):
5.1584151
2.6478757
2.5720701
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3529298710 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854673714
A.U. after 14 cycles
Convg =
0.6157D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3648115900D-01 E2=
-0.1189403844D+00
alpha-beta T2 =
0.2041723859D+00 E2=
-0.6706295109D+00
beta-beta T2 =
0.3648115900D-01 E2=
-0.1189403844D+00

ANorm=
0.1130103846D+01
E2 =
-0.9085102797D+00 EUMP2 =
-0.32276318399368D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000335039 -0.000312741
0.000447663
2
1
-0.000124284
0.000329227
0.000230496
3
1
-0.000036665 -0.000105652 -0.000110061
4
6
-0.000300696
0.000095261 -0.000233684
5
1
0.000160817
0.000382895
0.000150443
6
6
-0.000002873
0.000009546 -0.000187135
7
1
0.000060303 -0.000030312
0.000243774
8
1
0.000167943
0.000103578 -0.000104413
9
1
0.000024418 -0.000025448 -0.000003188
10
6
0.000066286
0.001320968 -0.000628553
11
8
0.000302786 -0.002004442
0.000624536
12
8
-0.001561262 -0.000198842 -0.000525794
13
1
0.000908189
0.000435962
0.000095916
------------------------------------------------------------------Cartesian Forces: Max
0.002004442 RMS
0.000543799
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001927076 RMS
0.000389528
Search for a local minimum.
Step number 5 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5
Trust test= 5.63D-01 RLast= 2.50D-01 DXMaxT set to 2.12D-01
Eigenvalues --0.00238 0.00267 0.00703 0.02340 0.04341
Eigenvalues --0.04498 0.04820 0.05302 0.05528 0.05696

Eigenvalues --0.06250 0.15677 0.15948 0.16000 0.16023


Eigenvalues --0.16085 0.16695 0.17095 0.17637 0.21808
Eigenvalues --0.25442 0.28461 0.29444 0.35795 0.37208
Eigenvalues --0.37225 0.37230 0.37763 0.40594 0.47188
Eigenvalues --0.47704 0.54910 0.800991000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.55678445D-05.
Quartic linear search produced a step of -0.24840.
Iteration 1 RMS(Cart)= 0.01134327 RMS(Int)= 0.00011496
Iteration 2 RMS(Cart)= 0.00011130 RMS(Int)= 0.00000746
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000746
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92678 0.00022 -0.00011 0.00035 0.00024 1.92702
R2
1.92761 0.00000 -0.00040 0.00036 -0.00004 1.92757
R3
2.76952 0.00019 0.00033 0.00013 0.00046 2.76998
R4
2.07908 -0.00022 0.00045 -0.00100 -0.00055 2.07853
R5
2.88266 -0.00025 0.00044 -0.00116 -0.00072 2.88194
R6
2.86893 0.00043 -0.00145 0.00251 0.00106 2.86999
R7
2.06277 -0.00013 0.00002 -0.00034 -0.00031 2.06245
R8
2.06694 -0.00014 0.00007 -0.00040 -0.00033 2.06661
R9
2.06817 0.00000 0.00018 -0.00030 -0.00012 2.06805
R10
2.30059 -0.00193 -0.00132 -0.00006 -0.00138 2.29921
R11
2.57793 -0.00030 -0.00251 0.00256 0.00005 2.57798
R12
1.85329 -0.00017 0.00022 -0.00064 -0.00042 1.85287
A1
1.85138 0.00005 0.00178 -0.00002 0.00177 1.85315
A2
1.89172 0.00046 0.00190 0.00056 0.00247 1.89419
A3
1.92045 -0.00026 -0.00031 -0.00011 -0.00042 1.92003
A4
1.99294 -0.00028 -0.00312 0.00020 -0.00291 1.99003
A5
1.89996 -0.00001 -0.00025 0.00072 0.00049 1.90045
A6
1.88363 0.00037 0.00253 -0.00031 0.00222 1.88585
A7
1.91397 0.00012 -0.00158 0.00162 0.00005 1.91402
A8
1.87557 0.00000 0.00206 -0.00165 0.00040 1.87598
A9
1.89538 -0.00020 0.00057 -0.00070 -0.00013 1.89525
A10
1.90032 0.00015 -0.00094 0.00178 0.00084 1.90116
A11
1.93913 -0.00023 -0.00034 -0.00069 -0.00103 1.93810
A12
1.92140 -0.00003 0.00038 -0.00099 -0.00061 1.92079
A13
1.91069 0.00007 -0.00018 0.00079 0.00062 1.91131
A14
1.90524 -0.00008 0.00088 -0.00129 -0.00041 1.90483
A15
1.88681 0.00011 0.00023 0.00036 0.00059 1.88740
A16
2.19606 0.00029 -0.00024 0.00059 0.00037 2.19643
A17
1.94066 0.00061 0.00169 0.00047 0.00218 1.94284
A18
2.14639 -0.00090 -0.00146 -0.00120 -0.00264 2.14375
A19
1.83836 0.00009 0.00028 -0.00026 0.00001 1.83837
D1
-1.08211 -0.00011 0.00744 -0.01492 -0.00748 -1.08958
D2
1.06295 -0.00016 0.00307 -0.01214 -0.00907 1.05388
D3
3.11702 -0.00019 0.00504 -0.01275 -0.00772 3.10931
D4
0.93520 0.00006 0.01048 -0.01468 -0.00419 0.93101
D5
3.08026 0.00001 0.00612 -0.01190 -0.00578 3.07448
D6
-1.14885 -0.00002 0.00808 -0.01251 -0.00443 -1.15329
D7
1.02771 0.00011 -0.01211 -0.00661 -0.01871 1.00900
D8
3.13330 0.00016 -0.01315 -0.00489 -0.01804 3.11526
D9
-1.06028 0.00013 -0.01283 -0.00553 -0.01836 -1.07864
D10
-3.06370 -0.00017 -0.01723 -0.00477 -0.02200 -3.08570
D11
-0.95811 -0.00012 -0.01828 -0.00305 -0.02133 -0.97945
D12
1.13149 -0.00015 -0.01796 -0.00369 -0.02165 1.10984
D13
-1.01890 -0.00022 -0.01532 -0.00625 -0.02156 -1.04047

D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.08668
-3.10690
-1.01248
2.14137
3.11374
-0.01560
1.04454
-2.08479
3.08310
-0.04664

-0.00017 -0.01636 -0.00453 -0.02089 1.06579


-0.00019 -0.01604 -0.00517 -0.02121 -3.12811
-0.00019 0.00503 -0.01420 -0.00918 -1.02166
0.00004 -0.00168 -0.00118 -0.00285 2.13851
-0.00008 0.00604 -0.01327 -0.00723 3.10651
0.00015 -0.00066 -0.00025 -0.00090 -0.01650
-0.00011 0.00646 -0.01390 -0.00744 1.03710
0.00012 -0.00025 -0.00087 -0.00112 -2.08591
0.00079 0.02757 0.00355 0.03113 3.11424
0.00100 0.02110 0.01612 0.03721 -0.00943
Item
Value
Threshold Converged?
Maximum Force
0.001927
0.000450
NO
RMS
Force
0.000390
0.000300
NO
Maximum Displacement
0.035758
0.001800
NO
RMS
Displacement
0.011343
0.001200
NO
Predicted change in Energy=-4.649130D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.008916 -0.007784 -0.046138
2
1
0
0.002865 -0.020591
0.973449
3
1
0
0.967157 -0.024442 -0.341864
4
6
0
-0.696958 -1.212527 -0.519197
5
1
0
-0.198949 -2.152084 -0.238084
6
6
0
-2.124759 -1.208178
0.016679
7
1
0
-2.625375 -0.297578 -0.317018
8
1
0
-2.679964 -2.081096 -0.337905
9
1
0
-2.115019 -1.231928
1.110743
10
6
0
-0.748989 -1.159754 -2.036123
11
8
0
-1.261269 -0.279147 -2.701274
12
8
0
-0.157917 -2.256899 -2.591080
13
1
0
-0.262871 -2.145883 -3.559601
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019735 0.000000
3 H
1.020024 1.630927 0.000000
4 C
1.465808 2.034319 2.052382 0.000000
5 H
2.161244 2.460041 2.428463 1.099911 0.000000
6 C
2.433451 2.617739 3.330125 1.525057 2.159771
7 H
2.646359 2.941033 3.602986 2.144015 3.054990
8 H
3.393855 3.628072 4.187044 2.172463 2.484037
9 H
2.696771 2.443690 3.614955 2.160551 2.517409
10 C
2.415530 3.304618 2.665446 1.518735 2.126078
11 O
2.948182 3.894672 3.255391 2.439489 3.271655
12 O
3.399625 4.211032 3.362830 2.382011 2.355687
13 H
4.120727 5.013584 4.045653 3.209929 3.322138
6
7
8
9
10
6 C
0.000000
7 H
1.091403 0.000000
8 H
1.093604 1.784475 0.000000
9 H
1.094366 1.781004 1.771675 0.000000
10 C
2.471656 2.686912 2.731571 3.431329 0.000000
11 O
2.999330 2.746962 3.293210 4.020965 1.216687
12 O
3.430553 3.885698 3.386507 4.310952 1.364211

13 H

4.139529 4.417240 4.028134 5.106651 1.878762


11
12
13
11 O
0.000000
12 O
2.267385 0.000000
13 H
2.284345 0.980497 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.306025 -1.202737
0.240961
2
1
0
-2.266833 -1.255316 -0.096594
3
1
0
-0.864975 -2.085142 -0.018438
4
6
0
-0.635014 -0.088746 -0.435322
5
1
0
-0.562169 -0.205950 -1.526543
6
6
0
-1.372534
1.204906 -0.106189
7
1
0
-1.387965
1.337890
0.976972
8
1
0
-0.884208
2.064992 -0.572836
9
1
0
-2.401225
1.154960 -0.476236
10
6
0
0.779625
0.008598
0.108622
11
8
0
1.084722
0.178857
1.274064
12
8
0
1.703215 -0.096760 -0.889853
13
1
0
2.573589
0.002404 -0.449412
--------------------------------------------------------------------Rotational constants (GHZ):
5.1636427
2.6459727
2.5676445
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3218431157 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000

Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.


Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854897338
A.U. after 13 cycles
Convg =
0.1343D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3646289191D-01 E2=
-0.1189113604D+00
alpha-beta T2 =
0.2040910007D+00 E2=
-0.6705133575D+00
beta-beta T2 =
0.3646289191D-01 E2=
-0.1189113604D+00
ANorm=
0.1130051673D+01
E2 =
-0.9083360782D+00 EUMP2 =
-0.32276323341576D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 7.24D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000213045 -0.000119404 -0.000118118
2
1
-0.000111218
0.000081106 -0.000002722

3
1
-0.000030508 -0.000081286
0.000083826
4
6
-0.000129119
0.000005607 -0.000124469
5
1
0.000045216
0.000050483
0.000009023
6
6
0.000109624 -0.000062937
0.000030677
7
1
0.000020883 -0.000033598 -0.000036176
8
1
0.000012138
0.000055517
0.000002107
9
1
-0.000040386 -0.000020164
0.000063145
10
6
-0.000244258
0.000313371 -0.000345427
11
8
0.000211413 -0.000438531
0.000240291
12
8
-0.000045687
0.000195242
0.000169964
13
1
-0.000011144
0.000054593
0.000027879
------------------------------------------------------------------Cartesian Forces: Max
0.000438531 RMS
0.000144820
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000537777 RMS
0.000100325
Search for a local minimum.
Step number 6 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
Trust test= 1.06D+00 RLast= 8.15D-02 DXMaxT set to 2.44D-01
Eigenvalues --0.00223 0.00274 0.00599 0.02446 0.04343
Eigenvalues --0.04595 0.04807 0.05275 0.05544 0.05710
Eigenvalues --0.06230 0.15724 0.15967 0.16000 0.16006
Eigenvalues --0.16079 0.16725 0.17273 0.17652 0.22009
Eigenvalues --0.25349 0.28449 0.29680 0.35844 0.37199
Eigenvalues --0.37229 0.37233 0.37757 0.41295 0.47239
Eigenvalues --0.47697 0.54994 0.786391000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.12111927D-05.
Quartic linear search produced a step of 0.06514.
Iteration 1 RMS(Cart)= 0.00963847 RMS(Int)= 0.00006003
Iteration 2 RMS(Cart)= 0.00007894 RMS(Int)= 0.00000014
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92702 -0.00001 0.00002 0.00013 0.00015 1.92717
R2
1.92757 -0.00005 0.00000 0.00003 0.00003 1.92759
R3
2.76998 -0.00008 0.00003 -0.00030 -0.00027 2.76971
R4
2.07853 -0.00002 -0.00004 -0.00015 -0.00019 2.07834
R5
2.88194 -0.00007 -0.00005 -0.00047 -0.00051 2.88143
R6
2.86999 -0.00009 0.00007 0.00026 0.00033 2.87032
R7
2.06245 -0.00003 -0.00002 -0.00008 -0.00010 2.06236
R8
2.06661 -0.00005 -0.00002 -0.00016 -0.00018 2.06643
R9
2.06805 0.00006 -0.00001 0.00021 0.00020 2.06825
R10
2.29921 -0.00054 -0.00009 -0.00082 -0.00091 2.29829
R11
2.57798 -0.00031 0.00000 -0.00053 -0.00053 2.57746
R12
1.85287 -0.00002 -0.00003 0.00001 -0.00002 1.85285
A1
1.85315 0.00002 0.00012 -0.00016 -0.00004 1.85311
A2
1.89419 0.00004 0.00016 0.00031 0.00047 1.89466
A3
1.92003 -0.00007 -0.00003 -0.00050 -0.00052 1.91951
A4
1.99003 -0.00007 -0.00019 -0.00083 -0.00102 1.98902
A5
1.90045 0.00009 0.00003 0.00060 0.00064 1.90109
A6
1.88585 -0.00004 0.00014 -0.00023 -0.00009 1.88576
A7
1.91402 -0.00002 0.00000 0.00024 0.00024 1.91427

A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.87598
1.89525
1.90116
1.93810
1.92079
1.91131
1.90483
1.88740
2.19643
1.94284
2.14375
1.83837
-1.08958
1.05388
3.10931
0.93101
3.07448
-1.15329
1.00900
3.11526
-1.07864
-3.08570
-0.97945
1.10984
-1.04047
1.06579
-3.12811
-1.02166
2.13851
3.10651
-0.01650
1.03710
-2.08591
3.11424
-0.00943

0.00005 0.00003 0.00000 0.00003 1.87601


-0.00002 -0.00001 0.00024 0.00023 1.89548
-0.00005 0.00005 -0.00009 -0.00004 1.90112
0.00000 -0.00007 -0.00011 -0.00018 1.93792
0.00007 -0.00004 0.00072 0.00068 1.92147
-0.00001 0.00004 -0.00031 -0.00027 1.91104
0.00001 -0.00003 -0.00006 -0.00009 1.90474
-0.00003 0.00004 -0.00015 -0.00011 1.88729
0.00013 0.00002 0.00108 0.00111 2.19754
-0.00012 0.00014 -0.00102 -0.00088 1.94197
-0.00001 -0.00017 -0.00004 -0.00021 2.14354
-0.00011 0.00000 -0.00037 -0.00037 1.83800
-0.00008 -0.00049 -0.01302 -0.01350 -1.10309
-0.00008 -0.00059 -0.01283 -0.01342 1.04046
-0.00007 -0.00050 -0.01234 -0.01284 3.09646
-0.00007 -0.00027 -0.01330 -0.01358 0.91743
-0.00007 -0.00038 -0.01312 -0.01349 3.06098
-0.00006 -0.00029 -0.01263 -0.01292 -1.16620
0.00003 -0.00122 0.00033 -0.00089 1.00811
-0.00001 -0.00118 -0.00019 -0.00136 3.11390
0.00001 -0.00120 0.00002 -0.00117 -1.07981
-0.00001 -0.00143 -0.00014 -0.00157 -3.08728
-0.00005 -0.00139 -0.00065 -0.00204 -0.98149
-0.00003 -0.00141 -0.00044 -0.00185 1.10799
0.00004 -0.00140 0.00013 -0.00127 -1.04174
-0.00001 -0.00136 -0.00038 -0.00174 1.06405
0.00001 -0.00138 -0.00017 -0.00155 -3.12966
-0.00007 -0.00060 -0.01843 -0.01903 -1.04069
-0.00010 -0.00019 -0.01984 -0.02002 2.11849
0.00000 -0.00047 -0.01730 -0.01777 3.08874
-0.00003 -0.00006 -0.01870 -0.01876 -0.03526
0.00000 -0.00048 -0.01771 -0.01820 1.01890
-0.00003 -0.00007 -0.01912 -0.01919 -2.10510
0.00003 0.00203 0.00238 0.00441 3.11865
0.00000 0.00242 0.00101 0.00344 -0.00599
Item
Value
Threshold Converged?
Maximum Force
0.000538
0.000450
NO
RMS
Force
0.000100
0.000300
YES
Maximum Displacement
0.036523
0.001800
NO
RMS
Displacement
0.009639
0.001200
NO
Predicted change in Energy=-5.808964D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.005685 -0.010918 -0.050069
2
1
0
-0.002117 -0.016292
0.969724
3
1
0
0.972577 -0.037328 -0.337793
4
6
0
-0.698681 -1.213709 -0.520417
5
1
0
-0.201976 -2.153957 -0.239697
6
6
0
-2.124877 -1.205488
0.018905
7
1
0
-2.623645 -0.293346 -0.313174
8
1
0
-2.683400 -2.076396 -0.335116
9
1
0
-2.113243 -1.230006
1.113040
10
6
0
-0.754007 -1.161975 -2.037437
11
8
0
-1.280596 -0.290624 -2.702720
12
8
0
-0.145411 -2.249330 -2.592035

13
1
0
-0.249903 -2.138527 -3.560622
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019814 0.000000
3 H
1.020038 1.630973 0.000000
4 C
1.465666 2.034583 2.051908 0.000000
5 H
2.160348 2.464195 2.422667 1.099811 0.000000
6 C
2.433666 2.612346 3.329572 1.524785 2.159634
7 H
2.646263 2.931722 3.605408 2.143713 3.054792
8 H
3.393761 3.624350 4.186164 2.172021 2.484469
9 H
2.698296 2.439364 3.612435 2.160887 2.517246
10 C
2.415482 3.304686 2.671088 1.518910 2.126178
11 O
2.956382 3.898283 3.276252 2.439910 3.271378
12 O
3.389927 4.206319 3.350292 2.381223 2.354950
13 H
4.112219 5.008924 4.036845 3.209290 3.321306
6
7
8
9
10
6 C
0.000000
7 H
1.091352 0.000000
8 H
1.093508 1.784186 0.000000
9 H
1.094472 1.780991 1.771613 0.000000
10 C
2.471785 2.687591 2.730681 3.431859 0.000000
11 O
2.992829 2.741116 3.280608 4.016935 1.216203
12 O
3.438735 3.893678 3.400732 4.317287 1.363931
13 H
4.147180 4.425525 4.040997 5.112785 1.878262
11
12
13
11 O
0.000000
12 O
2.266589 0.000000
13 H
2.283215 0.980488 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.299719
1.194733
0.298991
2
1
0
2.264179
1.260373 -0.025860
3
1
0
0.861902
2.087534
0.071612
4
6
0
0.634790
0.110859 -0.429888
5
1
0
0.561959
0.280619 -1.514075
6
6
0
1.378334 -1.193354 -0.163167
7
1
0
1.395088 -1.377693
0.912373
8
1
0
0.893282 -2.032351 -0.669693
9
1
0
2.406682 -1.121869 -0.530943
10
6
0
-0.779810 -0.019166
0.107781
11
8
0
-1.085587 -0.264260
1.259120
12
8
0
-1.702853
0.154034 -0.881310
13
1
0
-2.573485
0.032031 -0.447176
--------------------------------------------------------------------Rotational constants (GHZ):
5.1649400
2.6499374
2.5638428
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.

Two-electron integral symmetry is turned on.


104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3412021635 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854983445
A.U. after 16 cycles
Convg =
0.8888D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645317005D-01 E2=
-0.1189013763D+00
alpha-beta T2 =
0.2040400035D+00 E2=
-0.6704590222D+00
beta-beta T2 =
0.3645317005D-01 E2=
-0.1189013763D+00
ANorm=
0.1130020506D+01
E2 =
-0.9082617749D+00 EUMP2 =
-0.32276324521940D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.60D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000308775
0.000073877 -0.000096658
2
1
-0.000098462
0.000033216 -0.000086706
3
1
-0.000042143 -0.000042800
0.000073113
4
6
-0.000301137 -0.000082727
0.000001980
5
1
0.000015563 -0.000034619 -0.000003616
6
6
0.000080140
0.000028683
0.000122615
7
1
-0.000021933 -0.000024219 -0.000076205
8
1
-0.000028627
0.000034805 -0.000012663
9
1
0.000010426 -0.000032945
0.000001108
10
6
0.000083582 -0.000177439
0.000184528
11
8
-0.000161562
0.000193350 -0.000048840
12
8
0.000182210
0.000053343 -0.000046594
13
1
-0.000026832 -0.000022525 -0.000012061
------------------------------------------------------------------Cartesian Forces: Max
0.000308775 RMS
0.000107049
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000235195 RMS
0.000070080
Search for a local minimum.
Step number 7 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
7
Trust test= 2.03D+00 RLast= 5.70D-02 DXMaxT set to 2.44D-01
Eigenvalues --- -1.92177 0.00001 0.00275 0.00878 0.02440
Eigenvalues --0.04346 0.04602 0.04910 0.05534 0.05631
Eigenvalues --0.05869 0.06205 0.15722 0.15977 0.15997
Eigenvalues --0.16068 0.16310 0.16815 0.17427 0.18013
Eigenvalues --0.24731 0.28457 0.29601 0.30612 0.36424
Eigenvalues --0.37215 0.37229 0.37352 0.38389 0.47096
Eigenvalues --0.47618 0.54524 0.560351000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.92177055D+00.

Skip linear search -- no minimum in search direction.


Maximum step size ( 0.244) exceeded in Quadratic search.
-- Step size scaled by 0.000
Iteration 1 RMS(Cart)= 0.04679956 RMS(Int)= 0.00124615
Iteration 2 RMS(Cart)= 0.00206568 RMS(Int)= 0.00006919
Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00006907
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006907
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92717 -0.00009 0.00000 -0.02032 -0.02032
R2
1.92759 -0.00006 0.00000 -0.00204 -0.00204
R3
2.76971 0.00010 0.00000 0.04525 0.04525
R4
2.07834 0.00004 0.00000 0.01362 0.01362
R5
2.88143 -0.00003 0.00000 0.01319 0.01319
R6
2.87032 -0.00008 0.00000 0.00164 0.00164
R7
2.06236 0.00001 0.00000 0.00980 0.00980
R8
2.06643 -0.00001 0.00000 0.01066 0.01066
R9
2.06825 0.00000 0.00000 -0.01642 -0.01642
R10
2.29829 0.00024 0.00000 0.16846 0.16846
R11
2.57746 0.00007 0.00000 0.09684 0.09684
R12
1.85285 0.00001 0.00000 0.00565 0.00565
A1
1.85311 0.00002 0.00000 0.00119 0.00128
A2
1.89466 -0.00003 0.00000 -0.01954 -0.01949
A3
1.91951 -0.00001 0.00000 0.01532 0.01536
A4
1.98902 -0.00001 0.00000 0.01611 0.01605
A5
1.90109 0.00009 0.00000 0.00101 0.00110
A6
1.88576 -0.00015 0.00000 -0.03242 -0.03237
A7
1.91427 -0.00003 0.00000 -0.00279 -0.00288
A8
1.87601 0.00005 0.00000 0.00081 0.00084
A9
1.89548 0.00005 0.00000 0.01736 0.01731
A10
1.90112 -0.00002 0.00000 0.00843 0.00844
A11
1.93792 0.00003 0.00000 0.00835 0.00835
A12
1.92147 0.00000 0.00000 -0.02377 -0.02373
A13
1.91104 -0.00004 0.00000 -0.00898 -0.00902
A14
1.90474 0.00004 0.00000 0.01015 0.01020
A15
1.88729 -0.00001 0.00000 0.00583 0.00586
A16
2.19754 -0.00017 0.00000 -0.08321 -0.08322
A17
1.94197 0.00012 0.00000 0.06665 0.06664
A18
2.14354 0.00005 0.00000 0.01669 0.01669
A19
1.83800 0.00001 0.00000 0.03182 0.03182
D1
-1.10309 -0.00008 0.00000 0.00058 0.00052
D2
1.04046 -0.00006 0.00000 0.00890 0.00892
D3
3.09646 -0.00003 0.00000 0.01200 0.01212
D4
0.91743 -0.00007 0.00000 -0.00065 -0.00076
D5
3.06098 -0.00005 0.00000 0.00767 0.00764
D6
-1.16620 -0.00003 0.00000 0.01077 0.01084
D7
1.00811 -0.00001 0.00000 -0.01362 -0.01364
D8
3.11390 -0.00006 0.00000 -0.01405 -0.01403
D9
-1.07981 -0.00005 0.00000 -0.01691 -0.01690
D10
-3.08728 0.00001 0.00000 0.00544 0.00539
D11
-0.98149 -0.00003 0.00000 0.00501 0.00500
D12
1.10799 -0.00002 0.00000 0.00215 0.00214
D13
-1.04174 0.00009 0.00000 0.01482 0.01481
D14
1.06405 0.00004 0.00000 0.01439 0.01442
D15
-3.12966 0.00005 0.00000 0.01154 0.01156
D16
-1.04069 -0.00009 0.00000 -0.00373 -0.00369
D17
2.11849 -0.00015 0.00000 -0.01220 -0.01202
D18
3.08874 -0.00001 0.00000 -0.00445 -0.00457
D19
-0.03526 -0.00007 0.00000 -0.01292 -0.01289
D20
1.01890 -0.00003 0.00000 -0.01099 -0.01113

New X
1.90684
1.92555
2.81495
2.09196
2.89462
2.87196
2.07216
2.07709
2.05183
2.46675
2.67430
1.85850
1.85439
1.87517
1.93487
2.00506
1.90218
1.85339
1.91138
1.87685
1.91279
1.90956
1.94627
1.89774
1.90202
1.91494
1.89315
2.11431
2.00860
2.16023
1.86982
-1.10256
1.04938
3.10858
0.91667
3.06862
-1.15537
0.99447
3.09987
-1.09671
-3.08188
-0.97649
1.11012
-1.02692
1.07847
-3.11810
-1.04438
2.10647
3.08417
-0.04816
1.00777

D21
D22
D23

-2.10510 -0.00009 0.00000 -0.01947 -0.01946 -2.12456


3.11865 0.00000 0.00000 -0.00823 -0.00801 3.11064
-0.00599 -0.00006 0.00000 -0.01520 -0.01542 -0.02142
Item
Value
Threshold Converged?
Maximum Force
0.000235
0.000450
YES
RMS
Force
0.000070
0.000300
YES
Maximum Displacement
0.149641
0.001800
NO
RMS
Displacement
0.047628
0.001200
NO
Predicted change in Energy=-5.750490D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000237 -0.001447 -0.061169
2
1
0
-0.001505
0.004999
0.947868
3
1
0
0.978764 -0.024185 -0.344448
4
6
0
-0.708104 -1.235865 -0.500943
5
1
0
-0.221476 -2.183945 -0.201230
6
6
0
-2.142593 -1.205168
0.035347
7
1
0
-2.642676 -0.293841 -0.313644
8
1
0
-2.717468 -2.079525 -0.301030
9
1
0
-2.109363 -1.212116
1.120598
10
6
0
-0.730831 -1.193062 -2.019949
11
8
0
-1.306908 -0.211437 -2.659073
12
8
0
-0.100767 -2.286449 -2.660460
13
1
0
-0.208274 -2.155852 -3.629279
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.009059 0.000000
3 H
1.018960 1.622301 0.000000
4 C
1.489610 2.034227 2.082831 0.000000
5 H
2.198196 2.481992 2.475005 1.107018 0.000000
6 C
2.459671 2.623253 3.358844 1.531766 2.169023
7 H
2.670998 2.942193 3.631596 2.159875 3.073652
8 H
3.429557 3.644371 4.229473 2.188440 2.500168
9 H
2.704201 2.440137 3.618572 2.143242 2.501158
10 C
2.406496 3.282560 2.663886 1.519778 2.132845
11 O
2.915790 3.841997 3.258350 2.462832 3.333158
12 O
3.462333 4.275584 3.412790 2.477115 2.464324
13 H
4.173290 5.065798 4.091843 3.298892 3.428190
6
7
8
9
10
6 C
0.000000
7 H
1.096538 0.000000
8 H
1.099151 1.787295 0.000000
9 H
1.085781 1.784573 1.772911 0.000000
10 C
2.493483 2.715736 2.772585 3.429831 0.000000
11 O
2.990948 2.700389 3.322620 3.991391 1.305347
12 O
3.550437 3.992410 3.529427 4.414187 1.415179
13 H
4.251456 4.515178 4.168828 5.202510 1.946786
11
12
13
11 O
0.000000
12 O
2.400095 0.000000
13 H
2.434963 0.983476 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]

Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.268068
1.226507
0.293591
2
1
0
2.217683
1.316418 -0.035569
3
1
0
0.809613
2.112760
0.087062
4
6
0
0.635700
0.112394 -0.466541
5
1
0
0.552722
0.281060 -1.557483
6
6
0
1.420649 -1.176976 -0.206374
7
1
0
1.449373 -1.374849
0.871780
8
1
0
0.963274 -2.037013 -0.715566
9
1
0
2.431338 -1.051919 -0.582924
10
6
0
-0.773975 -0.029325
0.083421
11
8
0
-0.983068 -0.300921
1.342963
12
8
0
-1.808711
0.142470 -0.866601
13
1
0
-2.660498 -0.000957 -0.396375
--------------------------------------------------------------------Rotational constants (GHZ):
4.9278965
2.5569514
2.5080003
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
243.6026429202 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.826250178
A.U. after 14 cycles

Convg =
0.8732D-08
-V/T = 2.0043
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42249368 words.
Actual
scratch disk usage=
39172248 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3811239512D-01 E2=
-0.1206004872D+00
alpha-beta T2 =
0.2132219831D+00 E2=
-0.6807685193D+00
beta-beta T2 =
0.3811239512D-01 E2=
-0.1206004872D+00
ANorm=
0.1135538099D+01
E2 =
-0.9219694938D+00 EUMP2 =
-0.32274821967221D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.29D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.008602902 -0.011552701 -0.007852913
2
1
0.000457459
0.000821166
0.010144675
3
1
0.000280534 -0.002312349 -0.001369379
4
6
0.009113293
0.001486986 -0.006516746
5
1
-0.000379489
0.004755709
0.000280977
6
6
0.001047410
0.000910428 -0.008591475
7
1
0.003048079 -0.002656943
0.001222709
8
1
0.003302472
0.002438139
0.001081513
9
1
-0.001545173
0.000083245
0.005932749

10
6
-0.037850542
0.059172649 -0.064479341
11
8
0.051225998 -0.088636587
0.044774876
12
8
-0.017999297
0.030940151
0.020755015
13
1
-0.002097844
0.004550109
0.004617338
------------------------------------------------------------------Cartesian Forces: Max
0.088636587 RMS
0.024814936
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.111184733 RMS
0.017124322
Search for a local minimum.
Step number 8 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7
Trust test=-2.61D-01 RLast= 2.44D-01 DXMaxT set to 1.22D-01
Eigenvalues --0.00000 0.00275 0.00708 0.02664 0.04352
Eigenvalues --0.04726 0.04835 0.05514 0.05682 0.05818
Eigenvalues --0.06301 0.15874 0.15940 0.15982 0.16079
Eigenvalues --0.16263 0.16712 0.17284 0.18067 0.24092
Eigenvalues --0.27343 0.28508 0.29881 0.35636 0.37165
Eigenvalues --0.37229 0.37250 0.37704 0.45085 0.47666
Eigenvalues --0.48093 0.55066 0.757891000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.14303860D-04.
Quartic linear search produced a step of -0.99740.
Maximum step size ( 0.122) exceeded in Quadratic search.
-- Step size scaled by 0.123
Iteration 1 RMS(Cart)= 0.05005188 RMS(Int)= 0.00186239
Iteration 2 RMS(Cart)= 0.00239519 RMS(Int)= 0.00001727
Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00001637
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.90684 0.01015 0.02027 0.00010 0.02037 1.92722
R2
1.92555 0.00070 0.00203 0.00016 0.00219 1.92775
R3
2.81495 -0.01428 -0.04513 0.00024 -0.04489 2.77006
R4
2.09196 -0.00416 -0.01358 0.00011 -0.01347 2.07849
R5
2.89462 -0.00559 -0.01316 -0.00086 -0.01402 2.88060
R6
2.87196 -0.00539 -0.00164 0.00076 -0.00087 2.87109
R7
2.07216 -0.00399 -0.00977 0.00014 -0.00964 2.06252
R8
2.07709 -0.00400 -0.01063 -0.00002 -0.01065 2.06644
R9
2.05183 0.00588 0.01638 0.00032 0.01670 2.06853
R10
2.46675 -0.11118 -0.16802 0.00080 -0.16722 2.29953
R11
2.67430 -0.04785 -0.09659 0.00004 -0.09656 2.57775
R12
1.85850 -0.00371 -0.00563 0.00038 -0.00525 1.85325
A1
1.85439 0.00076 -0.00127 -0.00061 -0.00188 1.85251
A2
1.87517 0.00207 0.01944 0.00065 0.02010 1.89527
A3
1.93487 -0.00468 -0.01532 -0.00097 -0.01629 1.91858
A4
2.00506 -0.00217 -0.01601 -0.00155 -0.01754 1.98752
A5
1.90218 -0.00133 -0.00109 0.00118 0.00007 1.90225
A6
1.85339 0.00413 0.03228 -0.00084 0.03145 1.88484
A7
1.91138 0.00167 0.00287 0.00046 0.00334 1.91473
A8
1.87685 -0.00018 -0.00084 -0.00018 -0.00099 1.87586
A9
1.91279 -0.00215 -0.01726 0.00098 -0.01630 1.89649
A10
1.90956 -0.00186 -0.00842 0.00004 -0.00838 1.90118
A11
1.94627 -0.00200 -0.00833 -0.00007 -0.00840 1.93787

A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.89774
1.90202
1.91494
1.89315
2.11431
2.00860
2.16023
1.86982
-1.10256
1.04938
3.10858
0.91667
3.06862
-1.15537
0.99447
3.09987
-1.09671
-3.08188
-0.97649
1.11012
-1.02692
1.07847
-3.11810
-1.04438
2.10647
3.08417
-0.04816
1.00777
-2.12456
3.11064
-0.02142

0.00307 0.02367 0.00131 0.02498 1.92272


0.00174 0.00900 -0.00087 0.00812 1.91014
-0.00050 -0.01017 -0.00002 -0.01019 1.90474
-0.00044 -0.00585 -0.00038 -0.00623 1.88692
0.01841 0.08301 0.00143 0.08444 2.19876
-0.00948 -0.06646 -0.00146 -0.06792 1.94068
-0.00893 -0.01664 0.00006 -0.01658 2.14365
-0.01059 -0.03174 0.00025 -0.03149 1.83834
0.00081 -0.00052 -0.02832 -0.02884 -1.13141
0.00042 -0.00890 -0.02790 -0.03680 1.01258
-0.00053 -0.01209 -0.02661 -0.03868 3.06990
0.00042 0.00076 -0.02920 -0.02844 0.88823
0.00003 -0.00762 -0.02878 -0.03641 3.03221
-0.00093 -0.01081 -0.02749 -0.03829 -1.19365
0.00200 0.01360 -0.00075 0.01285 1.00732
0.00166 0.01399 -0.00186 0.01213 3.11200
0.00187 0.01685 -0.00154 0.01531 -1.08140
-0.00050 -0.00538 -0.00158 -0.00696 -3.08884
-0.00085 -0.00499 -0.00269 -0.00768 -0.98417
-0.00064 -0.00213 -0.00236 -0.00449 1.10563
-0.00101 -0.01478 -0.00095 -0.01572 -1.04265
-0.00136 -0.01439 -0.00206 -0.01644 1.06203
-0.00114 -0.01153 -0.00173 -0.01326 -3.13136
-0.00033 0.00368 -0.04043 -0.03674 -1.08112
-0.00023 0.01198 -0.04317 -0.03121 2.07526
-0.00002 0.00456 -0.03801 -0.03343 3.05074
0.00008 0.01286 -0.04074 -0.02790 -0.07606
-0.00072 0.01111 -0.03900 -0.02787 0.97990
-0.00062 0.01941 -0.04174 -0.02234 -2.14690
0.00038 0.00799 0.01358 0.02150 3.13214
0.00032 0.01538 0.01075 0.02621 0.00479
Item
Value
Threshold Converged?
Maximum Force
0.111185
0.000450
NO
RMS
Force
0.017124
0.000300
NO
Maximum Displacement
0.194984
0.001800
NO
RMS
Displacement
0.049419
0.001200
NO
Predicted change in Energy=-1.147619D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.001519 -0.018004 -0.059207
2
1
0
-0.011453 -0.007143
0.960493
3
1
0
0.983940 -0.065456 -0.329837
4
6
0
-0.702852 -1.217039 -0.522783
5
1
0
-0.209483 -2.159366 -0.242855
6
6
0
-2.125458 -1.199357
0.024490
7
1
0
-2.620463 -0.284347 -0.305606
8
1
0
-2.691753 -2.066493 -0.326450
9
1
0
-2.109119 -1.223733
1.118715
10
6
0
-0.765029 -1.167678 -2.040023
11
8
0
-1.322188 -0.314618 -2.705315
12
8
0
-0.119321 -2.233434 -2.594959
13
1
0
-0.219305 -2.121225 -3.564072
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5

1
2
3
4
5
6
7
8
9
10
11
12
13

N
H
H
C
H
C
H
H
H
C
O
O
H

0.000000
1.019841 0.000000
1.020120 1.630693 0.000000
1.465853 2.035188 2.051497 0.000000
2.159555 2.473727 2.411697 1.099888 0.000000
2.434467 2.601249 3.328609 1.524346 2.159642
2.646968 2.913208 3.611125 2.143434 3.054907
3.394325 3.616788 4.185079 2.171601 2.485414
2.701125 2.430088 3.606511 2.161515 2.517518
2.415156 3.304212 2.683006 1.519315 2.126473
2.973560 3.905216 3.320120 2.441594 3.271836
3.369387 4.196337 3.323867 2.380647 2.354996
4.093456 4.998423 4.016748 3.209487 3.321450
6
7
8
9
10
6 C
0.000000
7 H
1.091437 0.000000
8 H
1.093515 1.783693 0.000000
9 H
1.094619 1.781182 1.771499 0.000000
10 C
2.472648 2.689073 2.730654 3.433271 0.000000
11 O
2.979906 2.728559 3.256344 4.008610 1.216861
12 O
3.457660 3.910982 3.433862 4.332455 1.364085
13 H
4.166658 4.444916 4.074088 5.128878 1.878774
11
12
13
11 O
0.000000
12 O
2.267360 0.000000
13 H
2.284217 0.980698 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.284917
1.174462
0.406661
2
1
0
2.256548
1.261824
0.109380
3
1
0
0.853695
2.083298
0.237225
4
6
0
0.634314
0.151410 -0.417237
5
1
0
0.561286
0.417421 -1.481970
6
6
0
1.392107 -1.162618 -0.266541
7
1
0
1.410397 -1.441824
0.788421
8
1
0
0.916095 -1.958795 -0.845583
9
1
0
2.419936 -1.048741 -0.625413
10
6
0
-0.780110 -0.040669
0.103179
11
8
0
-1.086207 -0.427203
1.215674
12
8
0
-1.703231
0.261668 -0.854509
13
1
0
-2.574734
0.101120 -0.434419
--------------------------------------------------------------------Rotational constants (GHZ):
5.1622989
2.6633116
2.5490661
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons

nuclear repulsion energy


248.2918118282 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854911034
A.U. after 16 cycles
Convg =
0.8343D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3646203460D-01 E2=
-0.1189117595D+00
alpha-beta T2 =
0.2040993823D+00 E2=
-0.6705409160D+00
beta-beta T2 =
0.3646203460D-01 E2=
-0.1189117595D+00
ANorm=
0.1130054623D+01
E2 =
-0.9083644351D+00 EUMP2 =
-0.32276327546884D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000487351
0.000196012 -0.000153215
2
1
-0.000105561 -0.000055414 -0.000118254
3
1
-0.000118032
0.000013315 -0.000016164
4
6
-0.000617879 -0.000285083
0.000177298
5
1
-0.000074834 -0.000012461 -0.000021661
6
6
-0.000062603
0.000215846
0.000158329
7
1
-0.000027566 -0.000099857 -0.000097025
8
1
-0.000003672
0.000090281 -0.000027412
9
1
0.000112035 -0.000045152 -0.000082299
10
6
-0.000174677
0.000265179 -0.000300283
11
8
0.000358377 -0.000592037
0.000682141
12
8
0.000417874
0.000452103 -0.000363694
13
1
-0.000190814 -0.000142734
0.000162240
------------------------------------------------------------------Cartesian Forces: Max
0.000682141 RMS
0.000263036
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000952071 RMS
0.000204776
Search for a local minimum.
Step number 9 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 9
Trust test= 2.64D-02 RLast= 1.22D-01 DXMaxT set to 6.11D-02
Eigenvalues --- -0.02229 0.00010 0.00292 0.00793 0.02949
Eigenvalues --0.04359 0.04901 0.05059 0.05514 0.05634
Eigenvalues --0.05840 0.09404 0.15675 0.15846 0.16025
Eigenvalues --0.16062 0.16347 0.16577 0.17330 0.19015
Eigenvalues --0.25782 0.27601 0.29323 0.33806 0.35792
Eigenvalues --0.37190 0.37231 0.37254 0.41582 0.47000
Eigenvalues --0.47778 0.52379 0.572061000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.23190228D-02.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.061) exceeded in Quadratic search.
-- Step size scaled by 0.002
Iteration 1 RMS(Cart)= 0.01050188 RMS(Int)= 0.00013192

Iteration 2 RMS(Cart)= 0.00012898 RMS(Int)= 0.00000875


Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000875
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92722 -0.00012 0.00000 -0.00123 -0.00123
R2
1.92775 -0.00011 0.00000 -0.00185 -0.00185
R3
2.77006 0.00016 0.00000 0.00080 0.00080
R4
2.07849 -0.00003 0.00000 -0.00628 -0.00628
R5
2.88060 -0.00003 0.00000 -0.00175 -0.00175
R6
2.87109 -0.00020 0.00000 0.00250 0.00250
R7
2.06252 -0.00004 0.00000 -0.00366 -0.00366
R8
2.06644 -0.00006 0.00000 -0.00383 -0.00383
R9
2.06853 -0.00008 0.00000 -0.00377 -0.00377
R10
2.29953 -0.00095 0.00000 -0.00917 -0.00917
R11
2.57775 -0.00005 0.00000 0.00803 0.00803
R12
1.85325 -0.00016 0.00000 -0.00678 -0.00678
A1
1.85251 0.00008 0.00000 0.00831 0.00830
A2
1.89527 -0.00016 0.00000 0.00006 0.00006
A3
1.91858 0.00001 0.00000 0.00123 0.00123
A4
1.98752 0.00003 0.00000 -0.00399 -0.00400
A5
1.90225 0.00013 0.00000 0.00337 0.00337
A6
1.88484 -0.00035 0.00000 -0.00351 -0.00351
A7
1.91473 -0.00003 0.00000 0.00455 0.00455
A8
1.87586 0.00007 0.00000 0.00141 0.00140
A9
1.89649 0.00015 0.00000 -0.00201 -0.00201
A10
1.90118 0.00003 0.00000 0.00492 0.00492
A11
1.93787 0.00003 0.00000 -0.00424 -0.00425
A12
1.92272 -0.00015 0.00000 -0.00844 -0.00844
A13
1.91014 -0.00007 0.00000 0.00234 0.00235
A14
1.90474 0.00011 0.00000 0.00007 0.00008
A15
1.88692 0.00006 0.00000 0.00541 0.00539
A16
2.19876 -0.00050 0.00000 -0.01047 -0.01050
A17
1.94068 0.00056 0.00000 0.01932 0.01929
A18
2.14365 -0.00005 0.00000 -0.00901 -0.00904
A19
1.83834 -0.00001 0.00000 -0.00514 -0.00514
D1
-1.13141 -0.00008 0.00000 -0.00342 -0.00342
D2
1.01258 -0.00001 0.00000 0.00222 0.00221
D3
3.06990 0.00004 0.00000 -0.00030 -0.00031
D4
0.88823 -0.00006 0.00000 0.00723 0.00725
D5
3.03221 0.00001 0.00000 0.01288 0.01288
D6
-1.19365 0.00006 0.00000 0.01036 0.01036
D7
1.00732 -0.00008 0.00000 -0.00739 -0.00740
D8
3.11200 -0.00013 0.00000 -0.00395 -0.00396
D9
-1.08140 -0.00014 0.00000 -0.00542 -0.00541
D10
-3.08884 0.00002 0.00000 -0.00704 -0.00704
D11
-0.98417 -0.00003 0.00000 -0.00360 -0.00360
D12
1.10563 -0.00003 0.00000 -0.00507 -0.00506
D13
-1.04265 0.00018 0.00000 -0.00394 -0.00394
D14
1.06203 0.00013 0.00000 -0.00050 -0.00051
D15
-3.13136 0.00012 0.00000 -0.00197 -0.00196
D16
-1.08112 -0.00016 0.00000 -0.02204 -0.02204
D17
2.07526 -0.00027 0.00000 -0.00910 -0.00910
D18
3.05074 -0.00003 0.00000 -0.01599 -0.01599
D19
-0.07606 -0.00015 0.00000 -0.00305 -0.00305
D20
0.97990 -0.00012 0.00000 -0.02109 -0.02108
D21
-2.14690 -0.00023 0.00000 -0.00814 -0.00815
D22
3.13214 -0.00016 0.00000 -0.02350 -0.02351
D23
0.00479 -0.00027 0.00000 -0.01101 -0.01100
Item
Value
Threshold Converged?
Maximum Force
0.000952
0.000450
NO

New X
1.92599
1.92589
2.77087
2.07221
2.87884
2.87359
2.05886
2.06262
2.06476
2.29036
2.58578
1.84647
1.86081
1.89533
1.91981
1.98352
1.90562
1.88133
1.91928
1.87726
1.89448
1.90610
1.93362
1.91427
1.91248
1.90482
1.89231
2.18826
1.95997
2.13461
1.83320
-1.13482
1.01479
3.06959
0.89547
3.04509
-1.18330
0.99992
3.10804
-1.08681
-3.09588
-0.98777
1.10057
-1.04659
1.06153
-3.13332
-1.10316
2.06615
3.03476
-0.07911
0.95882
-2.15505
3.10863
-0.00622

RMS
Force
0.000205
0.000300
YES
Maximum Displacement
0.028682
0.001800
NO
RMS
Displacement
0.010472
0.001200
NO
Predicted change in Energy=-9.145991D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.004319 -0.019923 -0.056662
2
1
0
-0.012015 -0.003115
0.962257
3
1
0
0.984542 -0.066438 -0.331695
4
6
0
-0.702785 -1.219548 -0.515875
5
1
0
-0.210087 -2.156752 -0.230650
6
6
0
-2.128215 -1.196803
0.021189
7
1
0
-2.620867 -0.282555 -0.308142
8
1
0
-2.689699 -2.062981 -0.333527
9
1
0
-2.110327 -1.220603
1.113406
10
6
0
-0.757459 -1.173802 -2.034841
11
8
0
-1.328061 -0.329796 -2.691369
12
8
0
-0.106952 -2.231408 -2.609862
13
1
0
-0.233360 -2.114169 -3.571641
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019188 0.000000
3 H
1.019139 1.634457 0.000000
4 C
1.466279 2.035128 2.051988 0.000000
5 H
2.154596 2.469901 2.409722 1.096566 0.000000
6 C
2.436967 2.605532 3.330391 1.523419 2.159662
7 H
2.650249 2.915151 3.611957 2.144796 3.054584
8 H
3.392414 3.618300 4.181654 2.166208 2.483516
9 H
2.698596 2.430645 3.605361 2.153075 2.508739
10 C
2.413491 3.302846 2.676104 1.520638 2.126244
11 O
2.968660 3.897137 3.314446 2.432160 3.262327
12 O
3.379628 4.211216 3.326935 2.400762 2.382616
13 H
4.098468 5.006173 4.021658 3.218449 3.341343
6
7
8
9
10
6 C
0.000000
7 H
1.089503 0.000000
8 H
1.091491 1.781937 0.000000
9 H
1.092622 1.778028 1.771690 0.000000
10 C
2.471186 2.692229 2.723721 3.426937 0.000000
11 O
2.958026 2.711705 3.227601 3.985196 1.212008
12 O
3.475391 3.926285 3.446832 4.347179 1.368335
13 H
4.164188 4.439079 4.064677 5.125537 1.876359
11
12
13
11 O
0.000000
12 O
2.261390 0.000000
13 H
2.270955 0.977109 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:

--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.286396
1.171746
0.418199
2
1
0
2.257799
1.263504
0.123749
3
1
0
0.849183
2.079935
0.267592
4
6
0
0.637758
0.157921 -0.419299
5
1
0
0.565322
0.441188 -1.476166
6
6
0
1.390826 -1.159447 -0.284257
7
1
0
1.415162 -1.452585
0.764788
8
1
0
0.909112 -1.943030 -0.871879
9
1
0
2.414591 -1.036781 -0.645756
10
6
0
-0.777516 -0.038472
0.101055
11
8
0
-1.069166 -0.456810
1.200553
12
8
0
-1.723638
0.281351 -0.834310
13
1
0
-2.579923
0.089197 -0.404665
--------------------------------------------------------------------Rotational constants (GHZ):
5.1868696
2.6677722
2.5368777
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3881017559 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855620206
A.U. after 13 cycles
Convg =
0.7019D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1

ScaDFX= 1.000000 1.000000 1.000000 1.000000


Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42249368 words.
Actual
scratch disk usage=
39172248 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3637755700D-01 E2=
-0.1187909586D+00
alpha-beta T2 =
0.2036283213D+00 E2=
-0.6699279526D+00
beta-beta T2 =
0.3637755700D-01 E2=
-0.1187909586D+00
ANorm=
0.1129771408D+01
E2 =
-0.9075098699D+00 EUMP2 =
-0.32276313007613D+03
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.
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= 4.95D-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
7
-0.001302364
0.000409580 -0.000703034
2
1
0.000550941 -0.000019074
0.000232677
3
1
0.000591128 -0.000157103
0.000503525
4
6
0.001422342
0.000833875 -0.002877541
5
1
0.000374721 -0.002230721
0.000693121
6
6
0.001958413 -0.000136315
0.000397349
7
1
-0.000270169
0.000881491 -0.000805245
8
1
-0.001050024 -0.000865452 -0.000002679
9
1
-0.000664818 -0.000356522
0.001306942
10
6
0.001866082 -0.005977395
0.001268981
11
8
-0.003371414
0.005853231 -0.003837902
12
8
-0.000001148
0.001290951
0.006711114
13
1
-0.000103691
0.000473454 -0.002887308
------------------------------------------------------------------Cartesian Forces: Max
0.006711114 RMS
0.002184054

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.007742187 RMS
0.001532620
Search for a local minimum.
Step number 10 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 9
Trust test=-1.59D+00 RLast= 6.11D-02 DXMaxT set to 5.00D-02
Eigenvalues --- -0.03578 0.00133 0.00272 0.00353 0.03068
Eigenvalues --0.04311 0.04534 0.05313 0.05475 0.05658
Eigenvalues --0.06200 0.13488 0.15222 0.15870 0.16027
Eigenvalues --0.16064 0.16243 0.16842 0.17233 0.19194
Eigenvalues --0.25952 0.27367 0.29419 0.35271 0.36374
Eigenvalues --0.37214 0.37243 0.37335 0.40418 0.46892
Eigenvalues --0.47791 0.54176 0.722401000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.57809013D-02.
Quartic linear search produced a step of -0.87288.
Maximum step size ( 0.050) exceeded in Quadratic search.
-- Step size scaled by 0.000
Iteration 1 RMS(Cart)= 0.01274749 RMS(Int)= 0.00015905
Iteration 2 RMS(Cart)= 0.00021508 RMS(Int)= 0.00002442
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002442
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92599 0.00022 0.00108 0.00281 0.00389 1.92988
R2
1.92589 0.00044 0.00162 0.00310 0.00472 1.93061
R3
2.77087 0.00012 -0.00070 -0.00173 -0.00243 2.76844
R4
2.07221 0.00226 0.00548 -0.00140 0.00408 2.07629
R5
2.87884 0.00033 0.00153 -0.00310 -0.00157 2.87727
R6
2.87359 -0.00115 -0.00218 0.00862 0.00644 2.88003
R7
2.05886 0.00111 0.00319 0.00035 0.00354 2.06240
R8
2.06262 0.00123 0.00334 0.00044 0.00378 2.06639
R9
2.06476 0.00130 0.00329 0.00045 0.00374 2.06850
R10
2.29036 0.00774 0.00801 -0.00307 0.00494 2.29530
R11
2.58578 -0.00302 -0.00701 0.00550 -0.00151 2.58427
R12
1.84647 0.00291 0.00592 0.00027 0.00619 1.85266
A1
1.86081 -0.00051 -0.00725 -0.00400 -0.01125 1.84956
A2
1.89533 0.00027 -0.00005 -0.00143 -0.00148 1.89385
A3
1.91981 0.00010 -0.00107 0.00259 0.00152 1.92133
A4
1.98352 0.00035 0.00349 0.00819 0.01170 1.99522
A5
1.90562 -0.00023 -0.00294 -0.00099 -0.00393 1.90169
A6
1.88133 -0.00016 0.00307 -0.00203 0.00103 1.88236
A7
1.91928 -0.00035 -0.00397 0.00539 0.00139 1.92067
A8
1.87726 0.00003 -0.00122 -0.00768 -0.00890 1.86835
A9
1.89448 0.00039 0.00175 -0.00363 -0.00189 1.89259
A10
1.90610 -0.00086 -0.00430 0.00547 0.00116 1.90726
A11
1.93362 0.00071 0.00371 0.00015 0.00386 1.93748
A12
1.91427 0.00102 0.00737 -0.00274 0.00463 1.91891
A13
1.91248 -0.00012 -0.00205 0.00228 0.00022 1.91270
A14
1.90482 0.00006 -0.00007 -0.00474 -0.00482 1.90000
A15
1.89231 -0.00080 -0.00470 -0.00057 -0.00526 1.88705
A16
2.18826 0.00181 0.00916 0.00763 0.01671 2.20496
A17
1.95997 -0.00459 -0.01684 -0.00963 -0.02656 1.93341
A18
2.13461 0.00280 0.00789 0.00240 0.01020 2.14481

A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.83320
-1.13482
1.01479
3.06959
0.89547
3.04509
-1.18330
0.99992
3.10804
-1.08681
-3.09588
-0.98777
1.10057
-1.04659
1.06153
-3.13332
-1.10316
2.06615
3.03476
-0.07911
0.95882
-2.15505
3.10863
-0.00622

0.00008 0.00449 0.00027 0.00476 1.83796


0.00033 0.00298 -0.00479 -0.00181 -1.13664
-0.00005 -0.00193 0.00721 0.00528 1.02007
0.00019 0.00027 0.00120 0.00147 3.07106
-0.00007 -0.00632 -0.00896 -0.01529 0.88018
-0.00045 -0.01124 0.00303 -0.00820 3.03689
-0.00021 -0.00904 -0.00297 -0.01201 -1.19531
0.00012 0.00646 -0.00969 -0.00323 0.99669
-0.00014 0.00346 -0.00321 0.00026 3.10829
-0.00004 0.00473 -0.00558 -0.00085 -1.08766
0.00016 0.00615 0.00367 0.00981 -3.08607
-0.00010 0.00315 0.01015 0.01330 -0.97447
0.00000 0.00442 0.00778 0.01219 1.11276
0.00022 0.00344 -0.00466 -0.00122 -1.04781
-0.00004 0.00044 0.00182 0.00227 1.06379
0.00006 0.00171 -0.00055 0.00115 -3.13217
0.00040 0.01924 0.00250 0.02176 -1.08141
-0.00039 0.00795 -0.01352 -0.00558 2.06057
0.00007 0.01395 -0.00164 0.01234 3.04710
-0.00072 0.00266 -0.01766 -0.01500 -0.09411
0.00025 0.01840 -0.00177 0.01664 0.97545
-0.00054 0.00711 -0.01779 -0.01070 -2.16575
0.00064 0.02052 -0.00765 0.01282 3.12145
-0.00011 0.00961 -0.02321 -0.01356 -0.01978
Item
Value
Threshold Converged?
Maximum Force
0.007742
0.000450
NO
RMS
Force
0.001533
0.000300
NO
Maximum Displacement
0.038494
0.001800
NO
RMS
Displacement
0.012813
0.001200
NO
Predicted change in Energy=-5.939366D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.000231 -0.019502 -0.060003
2
1
0
-0.009215 -0.009883
0.961160
3
1
0
0.983486 -0.064401 -0.332073
4
6
0
-0.704667 -1.218820 -0.520020
5
1
0
-0.212643 -2.163675 -0.251020
6
6
0
-2.126257 -1.197070
0.024849
7
1
0
-2.621520 -0.279357 -0.297055
8
1
0
-2.694147 -2.062875 -0.326721
9
1
0
-2.107240 -1.223871
1.118958
10
6
0
-0.770872 -1.166934 -2.041744
11
8
0
-1.327529 -0.318576 -2.709368
12
8
0
-0.105793 -2.227268 -2.592665
13
1
0
-0.214338 -2.125661 -3.561711
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.021247 0.000000
3 H
1.021634 1.631219 0.000000
4 C
1.464994 2.034471 2.053745 0.000000
5 H
2.163118 2.479834 2.417487 1.098726 0.000000
6 C
2.431842 2.601530 3.328789 1.522588 2.161561
7 H
2.644783 2.912020 3.611579 2.146306 3.058670

8
9
10
11
12
13

H
H
C
O
O
H

3.391710 3.616943 4.185560 2.169752 2.484704


2.698136 2.429069 3.605890 2.157194 2.519835
2.416151 3.307010 2.686322 1.524047 2.124101
2.978306 3.912291 3.325197 2.447783 3.269685
3.361510 4.189963 3.312823 2.381485 2.344944
4.091907 4.997494 4.014242 3.211645 3.310910
6
7
8
9
10
6 C
0.000000
7 H
1.091377 0.000000
8 H
1.093489 1.785242 0.000000
9 H
1.094603 1.778112 1.771547 0.000000
10 C
2.471595 2.693813 2.728186 3.432078 0.000000
11 O
2.980883 2.737737 3.253802 4.010435 1.214620
12 O
3.463374 3.923399 3.443995 4.334598 1.367535
13 H
4.169068 4.456606 4.076586 5.128836 1.881273
11
12
13
11 O
0.000000
12 O
2.269221 0.000000
13 H
2.287190 0.980386 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.279840
1.167334
0.432435
2
1
0
2.251821
1.268178
0.135741
3
1
0
0.844811
2.079900
0.285091
4
6
0
0.636763
0.160638 -0.415636
5
1
0
0.552993
0.446627 -1.473177
6
6
0
1.397513 -1.152150 -0.288675
7
1
0
1.424323 -1.453100
0.760045
8
1
0
0.924759 -1.938350 -0.883748
9
1
0
2.424063 -1.024966 -0.646690
10
6
0
-0.780367 -0.051333
0.103526
11
8
0
-1.089744 -0.464016
1.203198
12
8
0
-1.701603
0.289215 -0.848054
13
1
0
-2.574317
0.105851 -0.440740
--------------------------------------------------------------------Rotational constants (GHZ):
5.1592072
2.6647925
2.5443426
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.2097754992 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:

Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854805751
A.U. after 12 cycles
Convg =
0.6942D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3646479279D-01 E2=
-0.1189071945D+00
alpha-beta T2 =
0.2041485856D+00 E2=
-0.6705977194D+00
beta-beta T2 =
0.3646479279D-01 E2=
-0.1189071945D+00
ANorm=
0.1130078834D+01
E2 =
-0.9084121084D+00 EUMP2 =
-0.32276321785982D+03
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.
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= 4.48D-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
7
0.002201861
0.000077612
0.001382868
2
1
-0.000194268
0.000089932 -0.001133798
3
1
-0.001342814 -0.000165980
0.000038380
4
6
-0.001780932
0.001192931 -0.004617664
5
1
0.000207418 -0.000228755
0.001103489
6
6
-0.000367726 -0.000377875
0.001834290
7
1
0.000303159 -0.000201302 -0.000740188
8
1
-0.000197995
0.000220085 -0.000000013
9
1
-0.000193981 -0.000297176
0.000133191
10
6
0.004370159 -0.002680738
0.002477716
11
8
-0.001659147
0.000809709 -0.000470791
12
8
-0.001604399
0.001435580
0.000157295
13
1
0.000258667
0.000125975 -0.000164776
------------------------------------------------------------------Cartesian Forces: Max
0.004617664 RMS
0.001454774
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.002066242 RMS
0.000679629
Search for a local minimum.
Step number 11 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 11 9
Trust test=-9.70D-01 RLast= 5.21D-02 DXMaxT set to 5.00D-02
Energy Rises -- skip Quadratic search.
Quartic linear search produced a step of -0.89285.
Iteration 1 RMS(Cart)= 0.00581184 RMS(Int)= 0.00005303
Iteration 2 RMS(Cart)= 0.00005621 RMS(Int)= 0.00000114
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000114
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92988 -0.00113 -0.00237 0.00000 -0.00237 1.92750
R2
1.93061 -0.00130 -0.00256 0.00000 -0.00256 1.92805
R3
2.76844 0.00041 0.00145 0.00000 0.00145 2.76989
R4
2.07629 0.00056 0.00196 0.00000 0.00196 2.07825
R5
2.87727 0.00086 0.00297 0.00000 0.00297 2.88024
R6
2.88003 -0.00207 -0.00798 0.00000 -0.00798 2.87205
R7
2.06240 -0.00009 0.00010 0.00000 0.00010 2.06251
R8
2.06639 -0.00007 0.00004 0.00000 0.00004 2.06644
R9
2.06850 0.00014 0.00003 0.00000 0.00003 2.06853
R10
2.29530 0.00158 0.00378 0.00000 0.00378 2.29908
R11
2.58427 -0.00186 -0.00582 0.00000 -0.00582 2.57844
R12
1.85266 0.00015 0.00053 0.00000 0.00053 1.85319
A1
1.84956 0.00028 0.00263 0.00000 0.00263 1.85219
A2
1.89385 0.00010 0.00127 0.00000 0.00127 1.89511
A3
1.92133 -0.00054 -0.00246 0.00000 -0.00246 1.91887
A4
1.99522 -0.00033 -0.00687 0.00000 -0.00687 1.98835
A5
1.90169 0.00040 0.00050 0.00000 0.00051 1.90219

A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.88236
1.92067
1.86835
1.89259
1.90726
1.93748
1.91891
1.91270
1.90000
1.88705
2.20496
1.93341
2.14481
1.83796
-1.13664
1.02007
3.07106
0.88018
3.03689
-1.19531
0.99669
3.10829
-1.08766
-3.08607
-0.97447
1.11276
-1.04781
1.06379
-3.13217
-1.08141
2.06057
3.04710
-0.09411
0.97545
-2.16575
3.12145
-0.01978

-0.00053 0.00222 0.00000 0.00222 1.88457


-0.00047 -0.00531 0.00000 -0.00530 1.91537
0.00046 0.00670 0.00000 0.00670 1.87505
0.00052 0.00348 0.00000 0.00348 1.89607
-0.00093 -0.00543 0.00000 -0.00543 1.90183
0.00032 0.00035 0.00000 0.00035 1.93783
0.00047 0.00340 0.00000 0.00340 1.92231
-0.00003 -0.00229 0.00000 -0.00229 1.91041
0.00045 0.00423 0.00000 0.00423 1.90423
-0.00027 -0.00011 0.00000 -0.00011 1.88693
-0.00138 -0.00554 0.00000 -0.00554 2.19942
0.00172 0.00649 0.00000 0.00650 1.93990
-0.00033 -0.00104 0.00000 -0.00103 2.14378
0.00011 0.00034 0.00000 0.00034 1.83830
0.00012 0.00467 0.00000 0.00467 -1.13197
-0.00042 -0.00669 0.00000 -0.00669 1.01338
0.00012 -0.00104 0.00000 -0.00104 3.07002
0.00021 0.00719 0.00000 0.00719 0.88737
-0.00033 -0.00418 0.00000 -0.00418 3.03271
0.00021 0.00148 0.00000 0.00148 -1.19383
0.00038 0.00949 0.00000 0.00949 1.00618
-0.00006 0.00330 0.00000 0.00330 3.11160
0.00012 0.00560 0.00000 0.00560 -1.08207
-0.00009 -0.00247 0.00000 -0.00247 -3.08855
-0.00053 -0.00866 0.00000 -0.00866 -0.98313
-0.00035 -0.00636 0.00000 -0.00636 1.10639
0.00050 0.00461 0.00000 0.00461 -1.04320
0.00006 -0.00157 0.00000 -0.00157 1.06222
0.00024 0.00072 0.00000 0.00072 -3.13145
-0.00073 0.00025 0.00000 0.00025 -1.08115
-0.00021 0.01311 0.00000 0.01311 2.07369
-0.00029 0.00326 0.00000 0.00326 3.05035
0.00023 0.01612 0.00000 0.01612 -0.07799
-0.00026 0.00397 0.00000 0.00397 0.97942
0.00025 0.01683 0.00000 0.01683 -2.14892
0.00001 0.00954 0.00000 0.00955 3.13099
0.00051 0.02193 0.00000 0.02193 0.00215
Item
Value
Threshold Converged?
Maximum Force
0.002066
0.000450
NO
RMS
Force
0.000680
0.000300
NO
Maximum Displacement
0.022840
0.001800
NO
RMS
Displacement
0.005796
0.001200
NO
Predicted change in Energy=-7.062095D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.001334 -0.018152 -0.059305
2
1
0
-0.011204 -0.007417
0.960553
3
1
0
0.983893 -0.065329 -0.330095
4
6
0
-0.703042 -1.217224 -0.522486
5
1
0
-0.209807 -2.159822 -0.243728
6
6
0
-2.125537 -1.199110
0.024539
7
1
0
-2.620577 -0.283812 -0.304682
8
1
0
-2.692002 -2.066109 -0.326459
9
1
0
-2.108902 -1.223738
1.118752
10
6
0
-0.765660 -1.167604 -2.040207

11
8
0
-1.322774 -0.315058 -2.705755
12
8
0
-0.117879 -2.232798 -2.594713
13
1
0
-0.218806 -2.121720 -3.563825
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019991 0.000000
3 H
1.020282 1.630750 0.000000
4 C
1.465761 2.035111 2.051738 0.000000
5 H
2.159941 2.474385 2.412319 1.099763 0.000000
6 C
2.434188 2.601280 3.328630 1.524157 2.159851
7 H
2.646735 2.913081 3.611175 2.143743 3.055314
8 H
3.394047 3.616806 4.185133 2.171403 2.485340
9 H
2.700806 2.429979 3.606446 2.161052 2.517770
10 C
2.415263 3.304512 2.683362 1.519822 2.126219
11 O
2.974073 3.905979 3.320668 2.442260 3.271610
12 O
3.368555 4.195666 3.322698 2.380742 2.353914
13 H
4.093302 4.998337 4.016496 3.209726 3.320328
6
7
8
9
10
6 C
0.000000
7 H
1.091431 0.000000
8 H
1.093512 1.783860 0.000000
9 H
1.094617 1.780853 1.771505 0.000000
10 C
2.472536 2.689582 2.730391 3.433143 0.000000
11 O
2.980014 2.729545 3.256074 4.008809 1.216621
12 O
3.458278 3.912325 3.434949 4.332690 1.364454
13 H
4.166916 4.446169 4.074350 5.128876 1.879042
11
12
13
11 O
0.000000
12 O
2.267561 0.000000
13 H
2.284526 0.980664 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.284378
1.173714
0.409462
2
1
0
2.256049
1.262526
0.112223
3
1
0
0.852751
2.082982
0.242416
4
6
0
0.634578
0.152411 -0.417069
5
1
0
0.560392
0.420608 -1.481045
6
6
0
1.392687 -1.161511 -0.268964
7
1
0
1.411894 -1.443088
0.785345
8
1
0
0.917021 -1.956618 -0.849753
9
1
0
2.420380 -1.046200 -0.627763
10
6
0
-0.780137 -0.041809
0.103239
11
8
0
-1.086590 -0.431194
1.214379
12
8
0
-1.703061
0.264649 -0.853856
13
1
0
-2.574696
0.101608 -0.435082
--------------------------------------------------------------------Rotational constants (GHZ):
5.1619640
2.6634421
2.5485706
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.

Integral buffers will be


262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.2828036557 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854907278
A.U. after 13 cycles
Convg =
0.6461D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3646228957D-01 E2=
-0.1189111916D+00
alpha-beta T2 =
0.2041043593D+00 E2=
-0.6705466547D+00
beta-beta T2 =
0.3646228957D-01 E2=
-0.1189111916D+00
ANorm=
0.1130057051D+01
E2 =
-0.9083690378D+00 EUMP2 =
-0.32276327631578D+03
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.


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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.31D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000670678
0.000182529
0.000012231
2
1
-0.000114637 -0.000039900 -0.000227693
3
1
-0.000249897 -0.000005565 -0.000010333
4
6
-0.000741636 -0.000127539 -0.000341145
5
1
-0.000045229 -0.000034403
0.000099580
6
6
-0.000094402
0.000152932
0.000337708
7
1
0.000008165 -0.000111223 -0.000165892
8
1
-0.000024482
0.000104256 -0.000024608
9
1
0.000079386 -0.000072195 -0.000059394
10
6
0.000310886 -0.000054807 -0.000004765
11
8
0.000143316 -0.000442986
0.000561558
12
8
0.000199860
0.000562757 -0.000304975
13
1
-0.000142009 -0.000113856
0.000127729
------------------------------------------------------------------Cartesian Forces: Max
0.000741636 RMS
0.000260796
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000683247 RMS
0.000208800
Search for a local minimum.
Step number 12 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 11 9
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues
Eigenvalues

12
--- -0.00239 0.00192 0.00307 0.02454 0.04210
--0.04362 0.04923 0.05313 0.05584 0.05612
--0.06250 0.14730 0.15468 0.15899 0.16038
--0.16108 0.16451 0.17008 0.17220 0.21652
--0.26184 0.27629 0.29413 0.35119 0.36427
--0.37215 0.37265 0.37346 0.40512 0.47435
--0.47826 0.54017 0.736651000.000001000.00000
--- 1000.000001000.000001000.000001000.000001000.00000
--- 1000.000001000.000001000.000001000.000001000.00000

Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000


Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.46816545D-03.
Quartic linear search produced a step of 0.00004.
Maximum step size ( 0.050) exceeded in Quadratic search.
-- Step size scaled by 0.009
Iteration 1 RMS(Cart)= 0.01002390 RMS(Int)= 0.00006133
Iteration 2 RMS(Cart)= 0.00008131 RMS(Int)= 0.00000059
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92750 -0.00023 0.00000 -0.00007 -0.00007 1.92744
R2
1.92805 -0.00024 0.00000 0.00000 0.00000 1.92805
R3
2.76989 0.00019 0.00000 0.00051 0.00051 2.77040
R4
2.07825 0.00003 0.00000 0.00036 0.00036 2.07861
R5
2.88024 0.00006 0.00000 0.00000 0.00000 2.88024
R6
2.87205 -0.00040 0.00000 -0.00033 -0.00033 2.87172
R7
2.06251 -0.00005 0.00000 0.00015 0.00015 2.06265
R8
2.06644 -0.00006 0.00000 0.00016 0.00016 2.06660
R9
2.06853 -0.00006 0.00000 0.00007 0.00007 2.06860
R10
2.29908 -0.00068 0.00000 -0.00050 -0.00050 2.29858
R11
2.57844 -0.00025 0.00000 -0.00060 -0.00060 2.57784
R12
1.85319 -0.00012 0.00000 0.00033 0.00033 1.85352
A1
1.85219 0.00011 0.00000 0.00003 0.00003 1.85222
A2
1.89511 -0.00013 0.00000 -0.00013 -0.00013 1.89499
A3
1.91887 -0.00005 0.00000 -0.00015 -0.00015 1.91873
A4
1.98835 -0.00001 0.00000 -0.00048 -0.00048 1.98787
A5
1.90219 0.00016 0.00000 0.00020 0.00020 1.90240
A6
1.88457 -0.00037 0.00000 -0.00170 -0.00170 1.88288
A7
1.91537 -0.00008 0.00000 0.00036 0.00036 1.91572
A8
1.87505 0.00011 0.00000 0.00042 0.00041 1.87546
A9
1.89607 0.00019 0.00000 0.00127 0.00127 1.89733
A10
1.90183 -0.00008 0.00000 -0.00013 -0.00013 1.90170
A11
1.93783 0.00006 0.00000 0.00024 0.00024 1.93807
A12
1.92231 -0.00009 0.00000 0.00018 0.00018 1.92249
A13
1.91041 -0.00007 0.00000 -0.00087 -0.00087 1.90954
A14
1.90423 0.00014 0.00000 0.00069 0.00069 1.90492
A15
1.88693 0.00002 0.00000 -0.00009 -0.00009 1.88684
A16
2.19942 -0.00060 0.00000 -0.00038 -0.00039 2.19904
A17
1.93990 0.00068 0.00000 0.00043 0.00043 1.94033
A18
2.14378 -0.00008 0.00000 0.00000 0.00000 2.14377
A19
1.83830 0.00000 0.00000 0.00081 0.00081 1.83911
D1
-1.13197 -0.00006 0.00000 -0.00090 -0.00090 -1.13286
D2
1.01338 -0.00005 0.00000 -0.00062 -0.00062 1.01276
D3
3.07002 0.00005 0.00000 0.00005 0.00005 3.07007
D4
0.88737 -0.00003 0.00000 -0.00101 -0.00101 0.88635
D5
3.03271 -0.00002 0.00000 -0.00074 -0.00074 3.03198
D6
-1.19383 0.00008 0.00000 -0.00006 -0.00007 -1.19389
D7
1.00618 -0.00003 0.00000 0.00098 0.00098 1.00716
D8
3.11160 -0.00012 0.00000 -0.00004 -0.00004 3.11156
D9
-1.08207 -0.00011 0.00000 0.00012 0.00012 -1.08195
D10
-3.08855 0.00001 0.00000 0.00075 0.00075 -3.08779
D11
-0.98313 -0.00008 0.00000 -0.00027 -0.00027 -0.98339
D12
1.10639 -0.00007 0.00000 -0.00011 -0.00011 1.10628
D13
-1.04320 0.00021 0.00000 0.00219 0.00219 -1.04101
D14
1.06222 0.00012 0.00000 0.00116 0.00116 1.06338
D15
-3.13145 0.00014 0.00000 0.00132 0.00132 -3.13013
D16
-1.08115 -0.00022 0.00000 -0.01867 -0.01867 -1.09983
D17
2.07369 -0.00026 0.00000 -0.02254 -0.02254 2.05114
D18
3.05035 -0.00006 0.00000 -0.01734 -0.01734 3.03302

D19
D20
D21
D22
D23

-0.07799
0.97942
-2.14892
3.13099
0.00215

-0.00011 0.00000 -0.02121 -0.02121 -0.09920


-0.00013 0.00000 -0.01868 -0.01868 0.96074
-0.00018 0.00000 -0.02255 -0.02255 -2.17147
-0.00014 0.00000 0.00382 0.00382 3.13482
-0.00018 0.00000 0.00010 0.00010 0.00225
Item
Value
Threshold Converged?
Maximum Force
0.000683
0.000450
NO
RMS
Force
0.000209
0.000300
YES
Maximum Displacement
0.032253
0.001800
NO
RMS
Displacement
0.010022
0.001200
NO
Predicted change in Energy=-2.557767D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.003188 -0.022116 -0.062896
2
1
0
-0.007717 -0.009362
0.956921
3
1
0
0.985128 -0.073561 -0.335150
4
6
0
-0.706375 -1.219810 -0.522560
5
1
0
-0.215134 -2.163478 -0.243150
6
6
0
-2.127687 -1.196175
0.027316
7
1
0
-2.620682 -0.280209 -0.303370
8
1
0
-2.697926 -2.061888 -0.320995
9
1
0
-2.109095 -1.218893
1.121577
10
6
0
-0.769939 -1.170867 -2.040091
11
8
0
-1.339842 -0.326588 -2.704869
12
8
0
-0.102540 -2.223058 -2.595374
13
1
0
-0.202345 -2.111889 -3.564770
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019955 0.000000
3 H
1.020282 1.630739 0.000000
4 C
1.466030 2.035233 2.051876 0.000000
5 H
2.159998 2.474552 2.411814 1.099954 0.000000
6 C
2.434580 2.601339 3.328853 1.524155 2.160252
7 H
2.647477 2.913637 3.611867 2.143704 3.055649
8 H
3.394599 3.617065 4.185515 2.171635 2.486089
9 H
2.701294 2.430199 3.606668 2.161206 2.518296
10 C
2.413846 3.303355 2.681635 1.519649 2.126518
11 O
2.979338 3.909463 3.329426 2.441639 3.270963
12 O
3.356899 4.186675 3.303328 2.380689 2.355671
13 H
4.083199 4.990409 3.999415 3.210123 3.322044
6
7
8
9
10
6 C
0.000000
7 H
1.091509 0.000000
8 H
1.093596 1.783440 0.000000
9 H
1.094655 1.781382 1.771546 0.000000
10 C
2.473518 2.689744 2.732461 3.433917 0.000000
11 O
2.973503 2.722114 3.246308 4.003704 1.216358
12 O
3.469036 3.920330 3.454679 4.341698 1.364136
13 H
4.177146 4.454226 4.092981 5.137604 1.879449
11
12
13
11 O
0.000000
12 O
2.267048 0.000000
13 H
2.284869 0.980840 0.000000

Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.274321
1.165747
0.450090
2
1
0
2.246073
1.271330
0.158786
3
1
0
0.836416
2.076817
0.311650
4
6
0
0.634273
0.167376 -0.411791
5
1
0
0.560468
0.470887 -1.466463
6
6
0
1.402003 -1.145021 -0.305709
7
1
0
1.420009 -1.461924
0.738628
8
1
0
0.933842 -1.924079 -0.913859
9
1
0
2.429712 -1.010218 -0.657718
10
6
0
-0.779855 -0.052445
0.099340
11
8
0
-1.084876 -0.496600
1.189852
12
8
0
-1.703842
0.305652 -0.838147
13
1
0
-2.575538
0.125084 -0.426335
--------------------------------------------------------------------Rotational constants (GHZ):
5.1624749
2.6733614
2.5407613
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3041499679 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.

Initial convergence to 1.0D-05 achieved. Increase integral accuracy.


SCF Done: E(RHF) = -321.854973800
A.U. after 13 cycles
Convg =
0.5682D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645618863D-01 E2=
-0.1189035541D+00
alpha-beta T2 =
0.2040820306D+00 E2=
-0.6705198237D+00
beta-beta T2 =
0.3645618863D-01 E2=
-0.1189035541D+00
ANorm=
0.1130041773D+01
E2 =
-0.9083269318D+00 EUMP2 =
-0.32276330073154D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.15D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000659345
0.000191720 -0.000002298
2
1
-0.000102343 -0.000031247 -0.000185751
3
1
-0.000227132 -0.000040746 -0.000001254
4
6
-0.000847725 -0.000287958 -0.000161286
5
1
-0.000106781
0.000054838
0.000058579
6
6
-0.000087361
0.000185742
0.000224367
7
1
0.000053930 -0.000148177 -0.000084853

8
1
0.000052532
0.000119304 -0.000009297
9
1
0.000080145 -0.000032245 -0.000097713
10
6
0.000540795 -0.000110811
0.000146748
11
8
-0.000198970 -0.000150037
0.000295002
12
8
0.000326447
0.000320620 -0.000494709
13
1
-0.000142883 -0.000071003
0.000312465
------------------------------------------------------------------Cartesian Forces: Max
0.000847725 RMS
0.000259553
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000614271 RMS
0.000180561
Search for a local minimum.
Step number 13 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 11 9
12 13
Trust test= 9.55D-01 RLast= 5.00D-02 DXMaxT set to 7.07D-02
Eigenvalues --- -0.00229 0.00197 0.00296 0.01715 0.03534
Eigenvalues --0.04379 0.04868 0.05196 0.05554 0.05703
Eigenvalues --0.06188 0.14236 0.15451 0.15976 0.16011
Eigenvalues --0.16085 0.16590 0.16844 0.17105 0.21912
Eigenvalues --0.26388 0.27984 0.29753 0.35182 0.36942
Eigenvalues --0.37195 0.37217 0.37548 0.40615 0.47028
Eigenvalues --0.47848 0.54214 0.660861000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.39833592D-03.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.071) exceeded in Quadratic search.
-- Step size scaled by 0.015
Iteration 1 RMS(Cart)= 0.01358290 RMS(Int)= 0.00011396
Iteration 2 RMS(Cart)= 0.00015484 RMS(Int)= 0.00000048
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92744 -0.00019 0.00000 -0.00015 -0.00015 1.92729
R2
1.92805 -0.00022 0.00000 -0.00021 -0.00021 1.92784
R3
2.77040 0.00020 0.00000 0.00080 0.00080 2.77119
R4
2.07861 -0.00008 0.00000 -0.00017 -0.00017 2.07844
R5
2.88024 -0.00008 0.00000 -0.00095 -0.00095 2.87929
R6
2.87172 -0.00028 0.00000 -0.00021 -0.00021 2.87151
R7
2.06265 -0.00012 0.00000 -0.00033 -0.00033 2.06232
R8
2.06660 -0.00012 0.00000 -0.00025 -0.00025 2.06635
R9
2.06860 -0.00010 0.00000 -0.00015 -0.00015 2.06844
R10
2.29858 -0.00017 0.00000 0.00110 0.00110 2.29968
R11
2.57784 -0.00003 0.00000 -0.00005 -0.00005 2.57779
R12
1.85352 -0.00030 0.00000 -0.00037 -0.00037 1.85315
A1
1.85222 0.00010 0.00000 -0.00012 -0.00012 1.85210
A2
1.89499 -0.00010 0.00000 0.00015 0.00015 1.89514
A3
1.91873 -0.00010 0.00000 -0.00139 -0.00139 1.91734
A4
1.98787 -0.00003 0.00000 -0.00176 -0.00176 1.98611
A5
1.90240 0.00015 0.00000 0.00063 0.00063 1.90303
A6
1.88288 -0.00034 0.00000 -0.00132 -0.00132 1.88155
A7
1.91572 -0.00006 0.00000 0.00031 0.00031 1.91603
A8
1.87546 0.00010 0.00000 0.00072 0.00071 1.87618

A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.89733
1.90170
1.93807
1.92249
1.90954
1.90492
1.88684
2.19904
1.94033
2.14377
1.83911
-1.13286
1.01276
3.07007
0.88635
3.03198
-1.19389
1.00716
3.11156
-1.08195
-3.08779
-0.98339
1.10628
-1.04101
1.06338
-3.13013
-1.09983
2.05114
3.03302
-0.09920
0.96074
-2.17147
3.13482
0.00225

0.00017 0.00000 0.00155 0.00155 1.89888


-0.00005 0.00000 -0.00021 -0.00021 1.90150
0.00000 0.00000 -0.00038 -0.00038 1.93768
-0.00009 0.00000 0.00018 0.00018 1.92266
-0.00002 0.00000 -0.00013 -0.00013 1.90940
0.00011 0.00000 0.00033 0.00033 1.90524
0.00005 0.00000 0.00024 0.00024 1.88708
-0.00058 0.00000 -0.00085 -0.00085 2.19818
0.00061 0.00000 0.00087 0.00087 1.94120
-0.00004 0.00000 0.00000 0.00000 2.14377
-0.00012 0.00000 -0.00100 -0.00100 1.83811
-0.00006 0.00000 -0.00564 -0.00564 -1.13851
-0.00005 0.00000 -0.00600 -0.00600 1.00676
0.00006 0.00000 -0.00455 -0.00455 3.06552
-0.00005 0.00000 -0.00646 -0.00646 0.87989
-0.00004 0.00000 -0.00681 -0.00681 3.02517
0.00006 0.00000 -0.00537 -0.00537 -1.19926
-0.00004 0.00000 0.00139 0.00139 1.00855
-0.00010 0.00000 0.00085 0.00085 3.11241
-0.00009 0.00000 0.00101 0.00101 -1.08094
-0.00001 0.00000 -0.00018 -0.00018 -3.08798
-0.00007 0.00000 -0.00073 -0.00073 -0.98412
-0.00006 0.00000 -0.00056 -0.00056 1.10572
0.00018 0.00000 0.00175 0.00175 -1.03926
0.00012 0.00000 0.00121 0.00121 1.06459
0.00013 0.00000 0.00137 0.00137 -3.12876
-0.00029 0.00000 -0.02833 -0.02833 -1.12816
-0.00028 0.00000 -0.02986 -0.02986 2.02128
-0.00012 0.00000 -0.02586 -0.02586 3.00715
-0.00012 0.00000 -0.02740 -0.02740 -0.12660
-0.00020 0.00000 -0.02747 -0.02747 0.93327
-0.00020 0.00000 -0.02901 -0.02901 -2.20048
-0.00015 0.00000 0.00604 0.00604 3.14085
-0.00014 0.00000 0.00456 0.00456 0.00681
Item
Value
Threshold Converged?
Maximum Force
0.000614
0.000450
NO
RMS
Force
0.000181
0.000300
YES
Maximum Displacement
0.048326
0.001800
NO
RMS
Displacement
0.013579
0.001200
NO
Predicted change in Energy=-4.203102D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.006455 -0.027250 -0.067562
2
1
0
-0.006195 -0.009474
0.952083
3
1
0
0.988354 -0.088122 -0.337596
4
6
0
-0.710417 -1.222699 -0.523061
5
1
0
-0.221673 -2.167145 -0.242265
6
6
0
-2.129660 -1.192112
0.030414
7
1
0
-2.619833 -0.275340 -0.301652
8
1
0
-2.703867 -2.056418 -0.314443
9
1
0
-2.108379 -1.212110
1.124597
10
6
0
-0.775491 -1.175479 -2.040469
11
8
0
-1.365415 -0.343754 -2.704672
12
8
0
-0.082924 -2.210640 -2.596876
13
1
0
-0.181920 -2.097351 -3.565911

--------------------------------------------------------------------Distance matrix (angstroms):


1
2
3
4
5
1 N
0.000000
2 H
1.019878 0.000000
3 H
1.020171 1.630517 0.000000
4 C
1.466453 2.035656 2.051215 0.000000
5 H
2.159100 2.475569 2.407403 1.099861 0.000000
6 C
2.435054 2.599463 3.328098 1.523654 2.159966
7 H
2.648346 2.910952 3.613220 2.142984 3.055098
8 H
3.394749 3.615453 4.184163 2.170818 2.485710
9 H
2.701418 2.428018 3.604318 2.160830 2.517948
10 C
2.412931 3.302538 2.682027 1.519537 2.126888
11 O
2.989406 3.915492 3.347928 2.441514 3.270527
12 O
3.342546 4.176856 3.279797 2.381277 2.359096
13 H
4.069306 4.980199 3.978512 3.209870 3.324617
6
7
8
9
10
6 C
0.000000
7 H
1.091334 0.000000
8 H
1.093465 1.783106 0.000000
9 H
1.094573 1.781379 1.771525 0.000000
10 C
2.474390 2.689858 2.733835 3.434469 0.000000
11 O
2.963862 2.711595 3.230768 3.996166 1.216940
12 O
3.482697 3.930566 3.478882 4.353032 1.364110
13 H
4.188879 4.463019 4.115086 5.147404 1.878603
11
12
13
11 O
0.000000
12 O
2.267525 0.000000
13 H
2.284184 0.980645 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.263185
1.154111
0.499203
2
1
0
2.236269
1.275518
0.218989
3
1
0
0.821118
2.067067
0.390404
4
6
0
0.634108
0.185273 -0.404179
5
1
0
0.561639
0.531649 -1.445556
6
6
0
1.412239 -1.123542 -0.349073
7
1
0
1.428935 -1.482763
0.681312
8
1
0
0.952372 -1.880565 -0.990246
9
1
0
2.439921 -0.966134 -0.691392
10
6
0
-0.779685 -0.064289
0.093717
11
8
0
-1.083306 -0.578409
1.154112
12
8
0
-1.705056
0.357761 -0.815325
13
1
0
-2.575630
0.156994 -0.411024
--------------------------------------------------------------------Rotational constants (GHZ):
5.1617593
2.6872508
2.5281847
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.

104 basis functions,

196 primitive gaussians,

104 cartesian basis functio

ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3010728437 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.854967568
A.U. after 13 cycles
Convg =
0.9018D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42253008 words.
Actual
scratch disk usage=
39175888 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3646017037D-01 E2=
-0.1189092557D+00
alpha-beta T2 =
0.2041029422D+00 E2=
-0.6705543310D+00
beta-beta T2 =
0.3646017037D-01 E2=
-0.1189092557D+00
ANorm=
0.1130054549D+01
E2 =
-0.9083728425D+00 EUMP2 =
-0.32276334041098D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000613998
0.000198909 -0.000196181
2
1
-0.000114970 -0.000063525 -0.000114892
3
1
-0.000090492
0.000018922 -0.000010039
4
6
-0.000751392 -0.000343490
0.000068795
5
1
-0.000124689 -0.000067863 -0.000012625
6
6
-0.000061543
0.000241720
0.000184087
7
1
-0.000039965 -0.000092854 -0.000100716
8
1
-0.000023080
0.000090205 -0.000019737
9
1
0.000085916 -0.000044353 -0.000050221
10
6
-0.000010733
0.000404251 -0.000210599
11
8
0.000277819 -0.000773486
0.000688169
12
8
0.000386221
0.000597604 -0.000307498
13
1
-0.000147088 -0.000166041
0.000081457
------------------------------------------------------------------Cartesian Forces: Max
0.000773486 RMS
0.000293204
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001038920 RMS
0.000225811
Search for a local minimum.
Step number 14 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 11 9
12 13 14
Trust test= 9.44D-01 RLast= 7.07D-02 DXMaxT set to 1.00D-01
Eigenvalues --- -0.00244 0.00000 0.00260 0.00681 0.04217
Eigenvalues --0.04356 0.04848 0.05345 0.05597 0.05656
Eigenvalues --0.06271 0.14945 0.15693 0.15753 0.16043
Eigenvalues --0.16061 0.16498 0.16922 0.17358 0.21830
Eigenvalues --0.25871 0.26660 0.29654 0.35311 0.36842
Eigenvalues --0.37211 0.37329 0.37592 0.40409 0.47368
Eigenvalues --0.47894 0.55435 0.738321000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000

RFO step: Lambda=-2.64129744D-03.


Skip linear search -- no minimum in search direction.
Maximum step size ( 0.100) exceeded in Quadratic search.
-- Step size scaled by 0.028
Iteration 1 RMS(Cart)= 0.01806215 RMS(Int)= 0.00024578
Iteration 2 RMS(Cart)= 0.00024568 RMS(Int)= 0.00000265
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000264
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92729 -0.00011 0.00000 -0.00035 -0.00035
R2
1.92784 -0.00009 0.00000 -0.00025 -0.00025
R3
2.77119 0.00023 0.00000 0.00096 0.00096
R4
2.07844 0.00000 0.00000 0.00058 0.00058
R5
2.87929 0.00004 0.00000 0.00022 0.00022
R6
2.87151 -0.00027 0.00000 -0.00208 -0.00208
R7
2.06232 -0.00003 0.00000 -0.00003 -0.00003
R8
2.06635 -0.00005 0.00000 0.00005 0.00005
R9
2.06844 -0.00005 0.00000 0.00021 0.00021
R10
2.29968 -0.00104 0.00000 -0.00028 -0.00028
R11
2.57779 -0.00011 0.00000 -0.00181 -0.00181
R12
1.85315 -0.00008 0.00000 0.00035 0.00035
A1
1.85210 0.00008 0.00000 -0.00089 -0.00089
A2
1.89514 -0.00018 0.00000 -0.00169 -0.00169
A3
1.91734 0.00003 0.00000 -0.00099 -0.00099
A4
1.98611 0.00002 0.00000 -0.00097 -0.00098
A5
1.90303 0.00017 0.00000 0.00106 0.00106
A6
1.88155 -0.00041 0.00000 -0.00457 -0.00457
A7
1.91603 -0.00005 0.00000 0.00036 0.00035
A8
1.87618 0.00008 0.00000 0.00096 0.00095
A9
1.89888 0.00020 0.00000 0.00330 0.00330
A10
1.90150 0.00002 0.00000 -0.00126 -0.00126
A11
1.93768 0.00005 0.00000 0.00078 0.00078
A12
1.92266 -0.00012 0.00000 0.00118 0.00118
A13
1.90940 -0.00008 0.00000 -0.00155 -0.00155
A14
1.90524 0.00009 0.00000 0.00126 0.00126
A15
1.88708 0.00004 0.00000 -0.00040 -0.00040
A16
2.19818 -0.00044 0.00000 -0.00096 -0.00097
A17
1.94120 0.00055 0.00000 0.00017 0.00017
A18
2.14377 -0.00011 0.00000 0.00084 0.00083
A19
1.83811 0.00008 0.00000 0.00056 0.00056
D1
-1.13851 -0.00010 0.00000 0.00133 0.00133
D2
1.00676 -0.00003 0.00000 0.00190 0.00190
D3
3.06552 0.00007 0.00000 0.00385 0.00384
D4
0.87989 -0.00008 0.00000 -0.00123 -0.00122
D5
3.02517 -0.00001 0.00000 -0.00065 -0.00065
D6
-1.19926 0.00009 0.00000 0.00129 0.00129
D7
1.00855 -0.00009 0.00000 0.00812 0.00812
D8
3.11241 -0.00014 0.00000 0.00586 0.00586
D9
-1.08094 -0.00014 0.00000 0.00664 0.00664
D10
-3.08798 0.00002 0.00000 0.00785 0.00785
D11
-0.98412 -0.00004 0.00000 0.00560 0.00560
D12
1.10572 -0.00004 0.00000 0.00637 0.00637
D13
-1.03926 0.00020 0.00000 0.01113 0.01113
D14
1.06459 0.00014 0.00000 0.00888 0.00888
D15
-3.12876 0.00014 0.00000 0.00965 0.00965
D16
-1.12816 -0.00030 0.00000 -0.03603 -0.03603
D17
2.02128 -0.00038 0.00000 -0.04336 -0.04336
D18
3.00715 -0.00013 0.00000 -0.03275 -0.03275
D19
-0.12660 -0.00021 0.00000 -0.04008 -0.04008
D20
0.93327 -0.00022 0.00000 -0.03552 -0.03552

New X
1.92694
1.92759
2.77216
2.07902
2.87950
2.86943
2.06229
2.06640
2.06865
2.29940
2.57598
1.85350
1.85121
1.89345
1.91635
1.98513
1.90409
1.87698
1.91638
1.87713
1.90218
1.90024
1.93846
1.92384
1.90785
1.90651
1.88668
2.19722
1.94137
2.14460
1.83867
-1.13718
1.00866
3.06937
0.87867
3.02451
-1.19797
1.01667
3.11827
-1.07430
-3.08012
-0.97852
1.11209
-1.02813
1.07347
-3.11911
-1.16418
1.97792
2.97441
-0.16667
0.89775

D21
D22
D23

-2.20048 -0.00030 0.00000 -0.04285 -0.04285 -2.24333


3.14085 -0.00015 0.00000 -0.00998 -0.00998 3.13087
0.00681 -0.00023 0.00000 -0.01703 -0.01704 -0.01022
Item
Value
Threshold Converged?
Maximum Force
0.001039
0.000450
NO
RMS
Force
0.000226
0.000300
YES
Maximum Displacement
0.059798
0.001800
NO
RMS
Displacement
0.018061
0.001200
NO
Predicted change in Energy=-8.498858D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.009982 -0.034808 -0.073757
2
1
0
0.001907 -0.016485
0.945738
3
1
0
0.990276 -0.103935 -0.347104
4
6
0
-0.716496 -1.227327 -0.523320
5
1
0
-0.231562 -2.173807 -0.241563
6
6
0
-2.133875 -1.187442
0.034637
7
1
0
-2.621655 -0.272441 -0.305684
8
1
0
-2.712867 -2.052233 -0.300965
9
1
0
-2.110264 -1.197944
1.129017
10
6
0
-0.780938 -1.179471 -2.039634
11
8
0
-1.393951 -0.363478 -2.702168
12
8
0
-0.051281 -2.187113 -2.596800
13
1
0
-0.160242 -2.081411 -3.565809
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019692 0.000000
3 H
1.020036 1.629712 0.000000
4 C
1.466962 2.034790 2.050886 0.000000
5 H
2.159125 2.473505 2.405908 1.100169 0.000000
6 C
2.436480 2.600540 3.328668 1.523768 2.160555
7 H
2.652503 2.917987 3.616097 2.142149 3.054808
8 H
3.396400 3.615043 4.184646 2.171499 2.484991
9 H
2.700924 2.427077 3.604044 2.161866 2.521967
10 C
2.408418 3.298155 2.675562 1.518437 2.126870
11 O
2.997932 3.921230 3.361284 2.439788 3.268489
12 O
3.316913 4.155000 3.238147 2.379710 2.362164
13 H
4.051171 4.964299 3.948944 3.208679 3.326295
6
7
8
9
10
6 C
0.000000
7 H
1.091318 0.000000
8 H
1.093491 1.782134 0.000000
9 H
1.094684 1.782257 1.771380 0.000000
10 C
2.476510 2.686545 2.741721 3.436247 0.000000
11 O
2.952374 2.694194 3.218262 3.985902 1.216792
12 O
3.501571 3.939798 3.517540 4.370306 1.363149
13 H
4.202097 4.467588 4.144388 5.159892 1.878289
11
12
13
11 O
0.000000
12 O
2.267049 0.000000
13 H
2.284559 0.980828 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]

Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.241846
1.145519
0.548532
2
1
0
2.213837
1.292672
0.277698
3
1
0
0.786399
2.054928
0.470956
4
6
0
0.633289
0.202806 -0.396416
5
1
0
0.562100
0.589492 -1.423927
6
6
0
1.430092 -1.096001 -0.387731
7
1
0
1.438015 -1.498568
0.626592
8
1
0
0.989182 -1.832147 -1.065530
9
1
0
2.459642 -0.910587 -0.710194
10
6
0
-0.778638 -0.080574
0.085050
11
8
0
-1.079287 -0.667596
1.107595
12
8
0
-1.705124
0.411786 -0.785227
13
1
0
-2.575265
0.174667 -0.399671
--------------------------------------------------------------------Rotational constants (GHZ):
5.1604257
2.7108861
2.5139972
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.3883502106 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855090273
A.U. after 14 cycles

Convg =
0.3919D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42253008 words.
Actual
scratch disk usage=
39175888 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645110501D-01 E2=
-0.1189029388D+00
alpha-beta T2 =
0.2040566960D+00 E2=
-0.6705122135D+00
beta-beta T2 =
0.3645110501D-01 E2=
-0.1189029388D+00
ANorm=
0.1130026064D+01
E2 =
-0.9083180912D+00 EUMP2 =
-0.32276340836414D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.93D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000456783
0.000150957
0.000056889
2
1
-0.000088544
0.000101947
0.000133758
3
1
0.000084774 -0.000018535 -0.000110973
4
6
-0.000745187 -0.000596027
0.000690820
5
1
-0.000182847
0.000077935 -0.000072152
6
6
0.000057264
0.000450502 -0.000124266
7
1
-0.000081239 -0.000057454
0.000111066
8
1
0.000114298
0.000050320 -0.000087170
9
1
0.000183396
0.000015223 -0.000169594

10
6
-0.000056422
0.000716731 -0.000091668
11
8
-0.000201344 -0.000799384
0.000304391
12
8
0.000132724 -0.000215439 -0.000857993
13
1
0.000326343
0.000123225
0.000216892
------------------------------------------------------------------Cartesian Forces: Max
0.000857993 RMS
0.000332792
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000651490 RMS
0.000238526
Search for a local minimum.
Step number 15 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 4 3 5 6
8 7 10 11 9
12 13 14 15
Trust test= 8.00D-01 RLast= 1.00D-01 DXMaxT set to 1.41D-01
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.707
Quartic linear search produced a step of 1.41421.
Iteration 1 RMS(Cart)= 0.02554061 RMS(Int)= 0.00049136
Iteration 2 RMS(Cart)= 0.00049116 RMS(Int)= 0.00000904
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000903
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92694 0.00014 -0.00050 0.00000 -0.00050 1.92644
R2
1.92759 0.00011 -0.00036 0.00000 -0.00036 1.92723
R3
2.77216 0.00044 0.00136 0.00000 0.00136 2.77352
R4
2.07902 -0.00017 0.00082 0.00000 0.00082 2.07984
R5
2.87950 -0.00034 0.00031 0.00000 0.00031 2.87981
R6
2.86943 0.00041 -0.00294 0.00000 -0.00294 2.86649
R7
2.06229 -0.00005 -0.00004 0.00000 -0.00004 2.06225
R8
2.06640 -0.00007 0.00007 0.00000 0.00007 2.06647
R9
2.06865 -0.00017 0.00030 0.00000 0.00030 2.06895
R10
2.29940 -0.00060 -0.00040 0.00000 -0.00040 2.29901
R11
2.57598 0.00058 -0.00257 0.00000 -0.00257 2.57341
R12
1.85350 -0.00024 0.00049 0.00000 0.00049 1.85399
A1
1.85121 0.00006 -0.00126 0.00000 -0.00127 1.84994
A2
1.89345 0.00010 -0.00239 0.00000 -0.00239 1.89106
A3
1.91635 -0.00007 -0.00140 0.00000 -0.00141 1.91494
A4
1.98513 -0.00005 -0.00138 0.00000 -0.00139 1.98375
A5
1.90409 0.00002 0.00150 0.00000 0.00152 1.90561
A6
1.87698 -0.00008 -0.00646 0.00000 -0.00647 1.87052
A7
1.91638 0.00009 0.00050 0.00000 0.00049 1.91687
A8
1.87713 0.00000 0.00135 0.00000 0.00132 1.87845
A9
1.90218 0.00001 0.00467 0.00000 0.00467 1.90685
A10
1.90024 0.00027 -0.00178 0.00000 -0.00178 1.89846
A11
1.93846 -0.00016 0.00111 0.00000 0.00110 1.93957
A12
1.92384 -0.00028 0.00166 0.00000 0.00166 1.92550
A13
1.90785 -0.00002 -0.00219 0.00000 -0.00220 1.90566
A14
1.90651 0.00001 0.00179 0.00000 0.00179 1.90830
A15
1.88668 0.00019 -0.00057 0.00000 -0.00057 1.88611
A16
2.19722 -0.00028 -0.00137 0.00000 -0.00140 2.19582
A17
1.94137 0.00065 0.00023 0.00000 0.00021 1.94158
A18
2.14460 -0.00037 0.00117 0.00000 0.00114 2.14575
A19
1.83867 0.00011 0.00079 0.00000 0.00079 1.83946
D1
-1.13718 -0.00012 0.00188 0.00000 0.00188 -1.13529
D2
1.00866 -0.00002 0.00269 0.00000 0.00269 1.01135
D3
3.06937 -0.00004 0.00544 0.00000 0.00543 3.07479

D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

0.87867
3.02451
-1.19797
1.01667
3.11827
-1.07430
-3.08012
-0.97852
1.11209
-1.02813
1.07347
-3.11911
-1.16418
1.97792
2.97441
-0.16667
0.89775
-2.24333
3.13087
-0.01022

-0.00003 -0.00173 0.00000 -0.00172 0.87695


0.00007 -0.00092 0.00000 -0.00092 3.02359
0.00005 0.00183 0.00000 0.00182 -1.19615
-0.00006 0.01148 0.00000 0.01148 1.02815
-0.00001 0.00829 0.00000 0.00830 3.12657
-0.00007 0.00939 0.00000 0.00939 -1.06491
-0.00005 0.01111 0.00000 0.01110 -3.06902
0.00000 0.00792 0.00000 0.00792 -0.97060
-0.00005 0.00901 0.00000 0.00901 1.12110
0.00002 0.01574 0.00000 0.01574 -1.01240
0.00007 0.01256 0.00000 0.01255 1.08602
0.00001 0.01365 0.00000 0.01365 -3.10546
-0.00033 -0.05095 0.00000 -0.05095 -1.21513
-0.00036 -0.06132 0.00000 -0.06130 1.91662
-0.00023 -0.04631 0.00000 -0.04631 2.92809
-0.00026 -0.05668 0.00000 -0.05667 -0.22334
-0.00035 -0.05023 0.00000 -0.05025 0.84750
-0.00038 -0.06060 0.00000 -0.06060 -2.30393
0.00031 -0.01411 0.00000 -0.01410 3.11678
0.00028 -0.02409 0.00000 -0.02410 -0.03433
Item
Value
Threshold Converged?
Maximum Force
0.000651
0.000450
NO
RMS
Force
0.000239
0.000300
YES
Maximum Displacement
0.081807
0.001800
NO
RMS
Displacement
0.025538
0.001200
NO
Predicted change in Energy=-7.960001D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.014963 -0.045649 -0.082628
2
1
0
0.013267 -0.026508
0.936618
3
1
0
0.992879 -0.126483 -0.360532
4
6
0
-0.725014 -1.233928 -0.523671
5
1
0
-0.245503 -2.183219 -0.240393
6
6
0
-2.139685 -1.180846
0.040464
7
1
0
-2.624185 -0.268573 -0.311592
8
1
0
-2.725352 -2.046207 -0.281949
9
1
0
-2.112730 -1.177825
1.134970
10
6
0
-0.788398 -1.185401 -2.038451
11
8
0
-1.433228 -0.392898 -2.698911
12
8
0
-0.007990 -2.152026 -2.596192
13
1
0
-0.129989 -2.058330 -3.565145
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019428 0.000000
3 H
1.019846 1.628568 0.000000
4 C
1.467683 2.033560 2.050416 0.000000
5 H
2.159153 2.470571 2.403786 1.100605 0.000000
6 C
2.438511 2.602075 3.329480 1.523930 2.161379
7 H
2.658424 2.927930 3.620184 2.140967 3.054352
8 H
3.398719 3.614433 4.185303 2.172459 2.483979
9 H
2.700268 2.425848 3.603700 2.163329 2.527643
10 C
2.402013 3.291920 2.666396 1.516882 2.126826
11 O
3.010445 3.929843 3.380087 2.437328 3.265004

12 O
13 H

3.279536 4.122988 3.178481 2.377472 2.367948


4.024900 4.941123 3.906713 3.206908 3.329102
6
7
8
9
10
6 C
0.000000
7 H
1.091296 0.000000
8 H
1.093529 1.780758 0.000000
9 H
1.094842 1.783499 1.771173 0.000000
10 C
2.479494 2.681927 2.752831 3.438680 0.000000
11 O
2.936686 2.670792 3.200738 3.971962 1.216583
12 O
3.526935 3.951110 3.570851 4.393242 1.361791
13 H
4.220104 4.473238 4.185145 5.176643 1.877845
11
12
13
11 O
0.000000
12 O
2.266359 0.000000
13 H
2.285269 0.981087 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.211201
1.140618
0.597186
2
1
0
2.181337
1.318238
0.339274
3
1
0
0.737207
2.042160
0.545817
4
6
0
0.632253
0.219911 -0.388314
5
1
0
0.563289
0.643841 -1.401655
6
6
0
1.455003 -1.062462 -0.419343
7
1
0
1.450316 -1.506955
0.577316
8
1
0
1.041322 -1.779005 -1.134353
9
1
0
2.486673 -0.845294 -0.714595
10
6
0
-0.776950 -0.100912
0.072282
11
8
0
-1.073193 -0.768138
1.045485
12
8
0
-1.705039
0.469700 -0.744742
13
1
0
-2.574523
0.190963 -0.385804
--------------------------------------------------------------------Rotational constants (GHZ):
5.1587923
2.7461262
2.4937292
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.5205631052 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855257823
A.U. after 14 cycles
Convg =
0.4310D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42253008 words.
Actual
scratch disk usage=
39175888 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3643716406D-01 E2=
-0.1188924401D+00
alpha-beta T2 =
0.2039861502D+00 E2=
-0.6704451687D+00
beta-beta T2 =
0.3643716406D-01 E2=
-0.1188924401D+00
ANorm=
0.1129982512D+01
E2 =
-0.9082300489D+00 EUMP2 =
-0.32276348787176D+03
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.
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.
1 vectors were produced by pass 15.

Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12.


Inverted reduced A of dimension 16 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
7
0.000253529
0.000070481
0.000413100
2
1
-0.000048974
0.000339676
0.000482881
3
1
0.000323765 -0.000074504 -0.000268739
4
6
-0.000733108 -0.000951629
0.001577515
5
1
-0.000261112
0.000274448 -0.000154491
6
6
0.000220412
0.000721794 -0.000565368
7
1
-0.000142697 -0.000001178
0.000415776
8
1
0.000310876 -0.000007090 -0.000186104
9
1
0.000321629
0.000096381 -0.000341449
10
6
-0.000229395
0.001247525
0.000104427
11
8
-0.000869442 -0.000887254 -0.000274063
12
8
-0.000108382 -0.001417581 -0.001619312
13
1
0.000962898
0.000588931
0.000415827
------------------------------------------------------------------Cartesian Forces: Max
0.001619312 RMS
0.000633347
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001570797 RMS
0.000480933
Search for a local minimum.
Step number 16 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6 8 7 10
11 9 12 13 14
15 16
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.500
Quartic linear search produced a step of 1.00000.
Iteration 1 RMS(Cart)= 0.02553733 RMS(Int)= 0.00049123
Iteration 2 RMS(Cart)= 0.00049106 RMS(Int)= 0.00001059
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001059
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92644 0.00049 -0.00050 0.00000 -0.00050
R2
1.92723 0.00039 -0.00036 0.00000 -0.00036
R3
2.77352 0.00073 0.00136 0.00000 0.00136
R4
2.07984 -0.00039 0.00082 0.00000 0.00082
R5
2.87981 -0.00088 0.00031 0.00000 0.00031
R6
2.86649 0.00137 -0.00294 0.00000 -0.00294
R7
2.06225 -0.00007 -0.00004 0.00000 -0.00004
R8
2.06647 -0.00011 0.00007 0.00000 0.00007
R9
2.06895 -0.00033 0.00030 0.00000 0.00030
R10
2.29901 0.00003 -0.00040 0.00000 -0.00040
R11
2.57341 0.00157 -0.00257 0.00000 -0.00257
R12
1.85399 -0.00047 0.00049 0.00000 0.00049
A1
1.84994 0.00003 -0.00127 0.00000 -0.00128
A2
1.89106 0.00050 -0.00239 0.00000 -0.00240
A3
1.91494 -0.00021 -0.00141 0.00000 -0.00141
A4
1.98375 -0.00014 -0.00139 0.00000 -0.00139
A5
1.90561 -0.00017 0.00152 0.00000 0.00154
A6
1.87052 0.00036 -0.00647 0.00000 -0.00647

New X
1.92594
1.92687
2.77488
2.08067
2.88012
2.86355
2.06221
2.06654
2.06925
2.29861
2.57085
1.85448
1.84865
1.88866
1.91353
1.98235
1.90714
1.86404

A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.91687
1.87845
1.90685
1.89846
1.93957
1.92550
1.90566
1.90830
1.88611
2.19582
1.94158
2.14575
1.83946
-1.13529
1.01135
3.07479
0.87695
3.02359
-1.19615
1.02815
3.12657
-1.06491
-3.06902
-0.97060
1.12110
-1.01240
1.08602
-3.10546
-1.21513
1.91662
2.92809
-0.22334
0.84750
-2.30393
3.11678
-0.03433

0.00028 0.00049 0.00000 0.00048 1.91735


-0.00009 0.00132 0.00000 0.00129 1.87975
-0.00024 0.00467 0.00000 0.00467 1.91152
0.00064 -0.00178 0.00000 -0.00178 1.89668
-0.00047 0.00110 0.00000 0.00110 1.94067
-0.00052 0.00166 0.00000 0.00166 1.92716
0.00006 -0.00220 0.00000 -0.00220 1.90346
-0.00012 0.00179 0.00000 0.00179 1.91008
0.00041 -0.00057 0.00000 -0.00057 1.88554
0.00002 -0.00140 0.00000 -0.00143 2.19439
0.00070 0.00021 0.00000 0.00017 1.94175
-0.00071 0.00114 0.00000 0.00111 2.14686
0.00017 0.00079 0.00000 0.00079 1.84026
-0.00016 0.00188 0.00000 0.00189 -1.13340
-0.00002 0.00269 0.00000 0.00268 1.01403
-0.00020 0.00543 0.00000 0.00542 3.08021
0.00004 -0.00172 0.00000 -0.00171 0.87524
0.00018 -0.00092 0.00000 -0.00092 3.02268
0.00000 0.00182 0.00000 0.00182 -1.19433
-0.00003 0.01148 0.00000 0.01148 1.03963
0.00016 0.00830 0.00000 0.00830 3.13486
0.00003 0.00939 0.00000 0.00939 -1.05552
-0.00014 0.01110 0.00000 0.01110 -3.05792
0.00005 0.00792 0.00000 0.00792 -0.96268
-0.00008 0.00901 0.00000 0.00901 1.13012
-0.00023 0.01574 0.00000 0.01574 -0.99666
-0.00004 0.01255 0.00000 0.01255 1.09858
-0.00017 0.01365 0.00000 0.01365 -3.09181
-0.00040 -0.05095 0.00000 -0.05095 -1.26608
-0.00034 -0.06130 0.00000 -0.06129 1.85533
-0.00038 -0.04631 0.00000 -0.04631 2.88178
-0.00032 -0.05667 0.00000 -0.05666 -0.28000
-0.00053 -0.05025 0.00000 -0.05027 0.79724
-0.00047 -0.06060 0.00000 -0.06061 -2.36455
0.00095 -0.01410 0.00000 -0.01408 3.10269
0.00102 -0.02410 0.00000 -0.02412 -0.05844
Item
Value
Threshold Converged?
Maximum Force
0.001571
0.000450
NO
RMS
Force
0.000481
0.000300
NO
Maximum Displacement
0.078384
0.001800
NO
RMS
Displacement
0.025536
0.001200
NO
Predicted change in Energy=-5.987726D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.019939 -0.056662 -0.091617
2
1
0
0.024513 -0.036653
0.927340
3
1
0
0.995351 -0.149235 -0.373922
4
6
0
-0.733430 -1.240589 -0.524006
5
1
0
-0.259381 -2.192613 -0.239019
6
6
0
-2.145314 -1.174260
0.046115
7
1
0
-2.626656 -0.264977 -0.317741
8
1
0
-2.737545 -2.040053 -0.262999
9
1
0
-2.114961 -1.157612
1.140568
10
6
0
-0.795564 -1.191653 -2.037268
11
8
0
-1.471186 -0.424067 -2.695986

12
8
0
0.033489 -2.114899 -2.595001
13
1
0
-0.100218 -2.034621 -3.563876
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019163 0.000000
3 H
1.019655 1.627417 0.000000
4 C
1.468403 2.032324 2.049942 0.000000
5 H
2.159174 2.467621 2.401654 1.101041 0.000000
6 C
2.440556 2.603623 3.330298 1.524091 2.162195
7 H
2.664393 2.937866 3.624292 2.139783 3.053845
8 H
3.401019 3.613791 4.185930 2.173418 2.482972
9 H
2.699661 2.424740 3.603408 2.164791 2.533311
10 C
2.395581 3.285643 2.657204 1.515327 2.126761
11 O
3.023439 3.938997 3.398724 2.434850 3.260815
12 O
3.240904 4.089753 3.118045 2.375207 2.375387
13 H
3.997918 4.917159 3.864034 3.205036 3.332412
6
7
8
9
10
6 C
0.000000
7 H
1.091273 0.000000
8 H
1.093567 1.779379 0.000000
9 H
1.095000 1.784740 1.770964 0.000000
10 C
2.482461 2.677387 2.763892 3.441018 0.000000
11 O
2.921705 2.648862 3.183473 3.958748 1.216374
12 O
3.550702 3.960366 3.622494 4.414376 1.360433
13 H
4.237296 4.477938 4.225082 5.192314 1.877401
11
12
13
11 O
0.000000
12 O
2.265648 0.000000
13 H
2.286192 0.981346 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.180063
1.142925
0.628517
2
1
0
2.147989
1.346218
0.382578
3
1
0
0.688008
2.035098
0.588461
4
6
0
0.631362
0.230894 -0.383083
5
1
0
0.565109
0.676125 -1.387907
6
6
0
1.479463 -1.034469 -0.432441
7
1
0
1.461947 -1.505406
0.551830
8
1
0
1.093456 -1.740449 -1.173035
9
1
0
2.512628 -0.791606 -0.701907
10
6
0
-0.775020 -0.119066
0.059449
11
8
0
-1.066627 -0.848052
0.988486
12
8
0
-1.704734
0.512440 -0.707109
13
1
0
-2.573516
0.200298 -0.374203
--------------------------------------------------------------------Rotational constants (GHZ):
5.1574429
2.7829107
2.4737857
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.

Raffenetti 1 integral format.


Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.6630752742 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855417404
A.U. after 13 cycles
Convg =
0.7911D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42253008 words.
Actual
scratch disk usage=
39175888 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3642200223D-01 E2=
-0.1188802286D+00
alpha-beta T2 =
0.2039098971D+00 E2=
-0.6703696010D+00
beta-beta T2 =
0.3642200223D-01 E2=
-0.1188802286D+00
ANorm=
0.1129935353D+01
E2 =
-0.9081300581D+00 EUMP2 =
-0.32276354746237D+03
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.

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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.21D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000071136 -0.000028610
0.000771128
2
1
-0.000007748
0.000582685
0.000828945
3
1
0.000550509 -0.000131610 -0.000443763
4
6
-0.000707297 -0.001301821
0.002469101
5
1
-0.000335334
0.000458754 -0.000234575
6
6
0.000376710
0.000964974 -0.001013312
7
1
-0.000208097
0.000063502
0.000726458
8
1
0.000509048 -0.000066071 -0.000288685
9
1
0.000460339
0.000173578 -0.000516891
10
6
-0.000530267
0.001878288
0.000333557
11
8
-0.001524864 -0.001036521 -0.000894724
12
8
-0.000204497 -0.002670699 -0.002360708
13
1
0.001550363
0.001113552
0.000623469
------------------------------------------------------------------Cartesian Forces: Max
0.002670699 RMS
0.001003139
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.002589130 RMS
0.000774760
Search for a local minimum.
Step number 17 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 10 11 9 12
13 14 15 16 17
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.500
Quartic linear search produced a step of 1.00000.
Iteration 1 RMS(Cart)= 0.02553524 RMS(Int)= 0.00049120
Iteration 2 RMS(Cart)= 0.00049110 RMS(Int)= 0.00001060
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001060
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92594 0.00084 -0.00050 0.00000 -0.00050 1.92544
R2
1.92687 0.00066 -0.00036 0.00000 -0.00036 1.92651
R3
2.77488 0.00100 0.00136 0.00000 0.00136 2.77624
R4
2.08067 -0.00060 0.00082 0.00000 0.00082 2.08149

R5
R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.88012
2.86355
2.06221
2.06654
2.06925
2.29861
2.57085
1.85448
1.84865
1.88866
1.91353
1.98235
1.90714
1.86404
1.91735
1.87975
1.91152
1.89668
1.94067
1.92716
1.90346
1.91008
1.88554
2.19439
1.94175
2.14686
1.84026
-1.13340
1.01403
3.08021
0.87524
3.02268
-1.19433
1.03963
3.13486
-1.05552
-3.05792
-0.96268
1.13012
-0.99666
1.09858
-3.09181
-1.26608
1.85533
2.88178
-0.28000
0.79724
-2.36455
3.10269
-0.05844

-0.00141 0.00031 0.00000 0.00031 2.88042


0.00230 -0.00294 0.00000 -0.00294 2.86062
-0.00010 -0.00004 0.00000 -0.00004 2.06217
-0.00014 0.00007 0.00000 0.00007 2.06661
-0.00050 0.00030 0.00000 0.00030 2.06955
0.00068 -0.00040 0.00000 -0.00040 2.29822
0.00259 -0.00257 0.00000 -0.00257 2.56828
-0.00074 0.00049 0.00000 0.00049 1.85497
0.00001 -0.00128 0.00000 -0.00129 1.84736
0.00091 -0.00240 0.00000 -0.00240 1.88625
-0.00036 -0.00141 0.00000 -0.00142 1.91212
-0.00024 -0.00139 0.00000 -0.00140 1.98095
-0.00035 0.00154 0.00000 0.00156 1.90870
0.00079 -0.00647 0.00000 -0.00648 1.85756
0.00046 0.00048 0.00000 0.00047 1.91781
-0.00019 0.00129 0.00000 0.00127 1.88101
-0.00048 0.00467 0.00000 0.00467 1.91619
0.00102 -0.00178 0.00000 -0.00178 1.89490
-0.00078 0.00110 0.00000 0.00110 1.94177
-0.00076 0.00166 0.00000 0.00166 1.92882
0.00013 -0.00220 0.00000 -0.00220 1.90126
-0.00026 0.00179 0.00000 0.00179 1.91188
0.00064 -0.00057 0.00000 -0.00058 1.88497
0.00041 -0.00143 0.00000 -0.00146 2.19293
0.00063 0.00017 0.00000 0.00014 1.94189
-0.00104 0.00111 0.00000 0.00108 2.14794
0.00025 0.00079 0.00000 0.00079 1.84105
-0.00020 0.00189 0.00000 0.00190 -1.13151
-0.00003 0.00268 0.00000 0.00268 1.01671
-0.00034 0.00542 0.00000 0.00540 3.08561
0.00012 -0.00171 0.00000 -0.00170 0.87355
0.00029 -0.00092 0.00000 -0.00091 3.02177
-0.00003 0.00182 0.00000 0.00181 -1.19252
-0.00001 0.01148 0.00000 0.01148 1.05111
0.00033 0.00830 0.00000 0.00830 -3.14002
0.00012 0.00939 0.00000 0.00939 -1.04613
-0.00024 0.01110 0.00000 0.01110 -3.04681
0.00011 0.00792 0.00000 0.00792 -0.95476
-0.00010 0.00901 0.00000 0.00901 1.13913
-0.00048 0.01574 0.00000 0.01574 -0.98092
-0.00014 0.01255 0.00000 0.01255 1.11113
-0.00035 0.01365 0.00000 0.01365 -3.07816
-0.00048 -0.05095 0.00000 -0.05094 -1.31702
-0.00032 -0.06129 0.00000 -0.06128 1.79405
-0.00054 -0.04631 0.00000 -0.04631 2.83547
-0.00038 -0.05666 0.00000 -0.05665 -0.33665
-0.00071 -0.05027 0.00000 -0.05028 0.74695
-0.00055 -0.06061 0.00000 -0.06062 -2.42517
0.00158 -0.01408 0.00000 -0.01407 3.08862
0.00175 -0.02412 0.00000 -0.02413 -0.08257
Item
Value
Threshold Converged?
Maximum Force
0.002589
0.000450
NO
RMS
Force
0.000775
0.000300
NO
Maximum Displacement
0.074756
0.001800
NO
RMS
Displacement
0.025536
0.001200
NO
Predicted change in Energy=-3.916526D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------

Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.024915 -0.067842 -0.100712
2
1
0
0.035646 -0.046919
0.917916
3
1
0
0.997700 -0.172185 -0.387257
4
6
0
-0.741736 -1.247300 -0.524324
5
1
0
-0.273186 -2.201978 -0.237442
6
6
0
-2.150756 -1.167678
0.051583
7
1
0
-2.629065 -0.261649 -0.324131
8
1
0
-2.749440 -2.033762 -0.244131
9
1
0
-2.116958 -1.137309
1.145798
10
6
0
-0.802427 -1.198217 -2.036083
11
8
0
-1.507765 -0.456934 -2.693390
12
8
0
0.073048 -2.075834 -2.593233
13
1
0
-0.070941 -2.010286 -3.562005
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.018899 0.000000
3 H
1.019464 1.626259 0.000000
4 C
1.469123 2.031082 2.049463 0.000000
5 H
2.159189 2.464653 2.399512 1.101476 0.000000
6 C
2.442617 2.605185 3.331121 1.524253 2.163003
7 H
2.670410 2.947792 3.628418 2.138597 3.053286
8 H
3.403301 3.613116 4.186528 2.174375 2.481970
9 H
2.699104 2.423754 3.603167 2.166250 2.538970
10 C
2.389122 3.279324 2.647986 1.513773 2.126673
11 O
3.036854 3.948641 3.417117 2.432351 3.255925
12 O
3.201095 4.055375 3.056991 2.372915 2.384437
13 H
3.970243 4.892430 3.820947 3.203064 3.336220
6
7
8
9
10
6 C
0.000000
7 H
1.091251 0.000000
8 H
1.093604 1.777997 0.000000
9 H
1.095158 1.785980 1.770752 0.000000
10 C
2.485412 2.672928 2.774902 3.443263 0.000000
11 O
2.907486 2.628467 3.166546 3.946314 1.216165
12 O
3.572829 3.967556 3.672395 4.433656 1.359075
13 H
4.253662 4.481691 4.264176 5.206888 1.876957
11
12
13
11 O
0.000000
12 O
2.264915 0.000000
13 H
2.287325 0.981605 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.148498
1.150646
0.648039
2
1
0
2.113864
1.376441
0.413002
3
1
0
0.638915
2.032759
0.609197
4
6
0
0.630615
0.237869 -0.380046

5
1
0
0.567558
0.693826 -1.380734
6
6
0
1.503410 -1.010626 -0.433312
7
1
0
1.472869 -1.497894
0.542632
8
1
0
1.145470 -1.712514 -1.191733
9
1
0
2.537434 -0.745841 -0.678369
10
6
0
-0.772852 -0.135754
0.046795
11
8
0
-1.059606 -0.914254
0.936045
12
8
0
-1.704194
0.544840 -0.671870
13
1
0
-2.572242
0.205078 -0.364295
--------------------------------------------------------------------Rotational constants (GHZ):
5.1563549
2.8209182
2.4544586
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.8158928666 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855566839
A.U. after 13 cycles
Convg =
0.6334D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42253008 words.
Actual
scratch disk usage=
39175888 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.

Spin components of T(2) and E(2):


alpha-alpha T2 =
0.3640577358D-01 E2=
-0.1188665368D+00
alpha-beta T2 =
0.2038285488D+00 E2=
-0.6702861634D+00
beta-beta T2 =
0.3640577358D-01 E2=
-0.1188665368D+00
ANorm=
0.1129884992D+01
E2 =
-0.9080192370D+00 EUMP2 =
-0.32276358607624D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000092516 -0.000149567
0.001135982
2
1
0.000034065
0.000831929
0.001171945
3
1
0.000762981 -0.000186974 -0.000635214
4
6
-0.000655880 -0.001642530
0.003361011
5
1
-0.000406115
0.000629837 -0.000312266
6
6
0.000524684
0.001179682 -0.001468969
7
1
-0.000277561
0.000137959
0.001042682
8
1
0.000707508 -0.000126866 -0.000394098
9
1
0.000599548
0.000246533 -0.000695945
10
6
-0.000960508
0.002603786
0.000596371
11
8
-0.002165772 -0.001248254 -0.001557210
12
8
-0.000149032 -0.003963107 -0.003083787
13
1
0.002078595
0.001687573
0.000839498
------------------------------------------------------------------Cartesian Forces: Max
0.003963107 RMS
0.001395229
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.003632424 RMS
0.001079841
Search for a local minimum.
Step number 18 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)

Update second derivatives using D2CorX and points 13 14 15 16


18
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.858
Quartic linear search produced a step of 1.00000.
Iteration 1 RMS(Cart)= 0.02553434 RMS(Int)= 0.00049129
Iteration 2 RMS(Cart)= 0.00049126 RMS(Int)= 0.00001061
Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001061
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92544 0.00119 -0.00050 0.00000 -0.00050
R2
1.92651 0.00093 -0.00036 0.00000 -0.00036
R3
2.77624 0.00125 0.00136 0.00000 0.00136
R4
2.08149 -0.00080 0.00082 0.00000 0.00082
R5
2.88042 -0.00193 0.00031 0.00000 0.00031
R6
2.86062 0.00322 -0.00294 0.00000 -0.00294
R7
2.06217 -0.00012 -0.00004 0.00000 -0.00004
R8
2.06661 -0.00018 0.00007 0.00000 0.00007
R9
2.06955 -0.00067 0.00030 0.00000 0.00030
R10
2.29822 0.00134 -0.00040 0.00000 -0.00040
R11
2.56828 0.00363 -0.00257 0.00000 -0.00257
R12
1.85497 -0.00102 0.00049 0.00000 0.00049
A1
1.84736 -0.00001 -0.00129 0.00000 -0.00131
A2
1.88625 0.00132 -0.00240 0.00000 -0.00241
A3
1.91212 -0.00050 -0.00142 0.00000 -0.00142
A4
1.98095 -0.00033 -0.00140 0.00000 -0.00141
A5
1.90870 -0.00051 0.00156 0.00000 0.00157
A6
1.85756 0.00120 -0.00648 0.00000 -0.00649
A7
1.91781 0.00063 0.00047 0.00000 0.00045
A8
1.88101 -0.00029 0.00127 0.00000 0.00124
A9
1.91619 -0.00072 0.00467 0.00000 0.00467
A10
1.89490 0.00142 -0.00178 0.00000 -0.00178
A11
1.94177 -0.00110 0.00110 0.00000 0.00110
A12
1.92882 -0.00100 0.00166 0.00000 0.00166
A13
1.90126 0.00021 -0.00220 0.00000 -0.00220
A14
1.91188 -0.00040 0.00179 0.00000 0.00179
A15
1.88497 0.00087 -0.00058 0.00000 -0.00058
A16
2.19293 0.00088 -0.00146 0.00000 -0.00149
A17
1.94189 0.00047 0.00014 0.00000 0.00011
A18
2.14794 -0.00134 0.00108 0.00000 0.00105
A19
1.84105 0.00034 0.00079 0.00000 0.00079
D1
-1.13151 -0.00025 0.00190 0.00000 0.00190
D2
1.01671 -0.00004 0.00268 0.00000 0.00268
D3
3.08561 -0.00049 0.00540 0.00000 0.00539
D4
0.87355 0.00020 -0.00170 0.00000 -0.00168
D5
3.02177 0.00041 -0.00091 0.00000 -0.00091
D6
-1.19252 -0.00004 0.00181 0.00000 0.00181
D7
1.05111 0.00001 0.01148 0.00000 0.01148
D8
-3.14002 0.00050 0.00830 0.00000 0.00830
D9
-1.04613 0.00021 0.00939 0.00000 0.00940
D10
-3.04681 -0.00033 0.01110 0.00000 0.01110
D11
-0.95476 0.00017 0.00792 0.00000 0.00792
D12
1.13913 -0.00012 0.00901 0.00000 0.00901
D13
-0.98092 -0.00073 0.01574 0.00000 0.01574
D14
1.11113 -0.00024 0.01255 0.00000 0.01255
D15
-3.07816 -0.00053 0.01365 0.00000 0.01365
D16
-1.31702 -0.00057 -0.05094 0.00000 -0.05094
D17
1.79405 -0.00030 -0.06128 0.00000 -0.06127
D18
2.83547 -0.00070 -0.04631 0.00000 -0.04631
D19
-0.33665 -0.00043 -0.05665 0.00000 -0.05664

17

New X
1.92494
1.92615
2.77760
2.08231
2.88073
2.85768
2.06212
2.06668
2.06985
2.29782
2.56571
1.85545
1.84605
1.88384
1.91070
1.97954
1.91027
1.85107
1.91827
1.88225
1.92086
1.89312
1.94286
1.93048
1.89906
1.91367
1.88439
2.19144
1.94200
2.14898
1.84184
-1.12961
1.01939
3.09100
0.87186
3.02086
-1.19071
1.06260
-3.13172
-1.03673
-3.03571
-0.94685
1.14814
-0.96519
1.12368
-3.06451
-1.36796
1.73278
2.78916
-0.39329

D20
D21
D22
D23

0.74695 -0.00088 -0.05028 0.00000 -0.05030 0.69665


-2.42517 -0.00061 -0.06062 0.00000 -0.06063 -2.48580
3.08862 0.00218 -0.01407 0.00000 -0.01406 3.07456
-0.08257 0.00248 -0.02413 0.00000 -0.02414 -0.10672
Item
Value
Threshold Converged?
Maximum Force
0.003632
0.000450
NO
RMS
Force
0.001080
0.000300
NO
Maximum Displacement
0.077286
0.001800
NO
RMS
Displacement
0.025536
0.001200
NO
Predicted change in Energy=-1.673250D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.029898 -0.079185 -0.109902
2
1
0
0.046669 -0.057302
0.908360
3
1
0
0.999935 -0.195323 -0.400518
4
6
0
-0.749923 -1.254056 -0.524625
5
1
0
-0.286908 -2.211307 -0.235666
6
6
0
-2.156007 -1.161098
0.056860
7
1
0
-2.631406 -0.258588 -0.330762
8
1
0
-2.761029 -2.027327 -0.225359
9
1
0
-2.118720 -1.116917
1.150649
10
6
0
-0.808978 -1.205081 -2.034895
11
8
0
-1.542904 -0.491449 -2.691119
12
8
0
0.110585 -2.034936 -2.590898
13
1
0
-0.042175 -1.985325 -3.559537
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.018635 0.000000
3 H
1.019273 1.625093 0.000000
4 C
1.469843 2.029834 2.048980 0.000000
5 H
2.159197 2.461668 2.397360 1.101912 0.000000
6 C
2.444693 2.606761 3.331949 1.524415 2.163803
7 H
2.676472 2.957707 3.632562 2.137410 3.052676
8 H
3.405564 3.612408 4.187096 2.175329 2.480974
9 H
2.698598 2.422890 3.602979 2.167707 2.544620
10 C
2.382636 3.272962 2.638743 1.512218 2.126564
11 O
3.050631 3.958722 3.435196 2.429832 3.250337
12 O
3.160193 4.019942 2.995477 2.370597 2.395042
13 H
3.941896 4.866957 3.777499 3.200992 3.340521
6
7
8
9
10
6 C
0.000000
7 H
1.091228 0.000000
8 H
1.093642 1.776612 0.000000
9 H
1.095315 1.787220 1.770538 0.000000
10 C
2.488346 2.668551 2.785860 3.445416 0.000000
11 O
2.894083 2.609664 3.150035 3.934711 1.215955
12 O
3.593280 3.972675 3.720484 4.451037 1.357717
13 H
4.269188 4.484499 4.302404 5.220347 1.876513
11
12
13
11 O
0.000000
12 O
2.264161 0.000000
13 H
2.288669 0.981864 0.000000
Stoichiometry
C3H7NO2

Framework group C1[X(C3H7NO2)]


Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.116578
1.162246
0.659209
2
1
0
2.079044
1.408377
0.434049
3
1
0
0.590048
2.033851
0.614606
4
6
0
0.630014
0.242147 -0.378632
5
1
0
0.570638
0.701625 -1.378414
6
6
0
1.526781 -0.989687 -0.425891
7
1
0
1.483039 -1.486544
0.544675
8
1
0
1.197245 -1.692030 -1.196718
9
1
0
2.561021 -0.705349 -0.647736
10
6
0
-0.770453 -0.151413
0.034413
11
8
0
-1.052157 -0.971042
0.887290
12
8
0
-1.703397
0.569946 -0.638380
13
1
0
-2.570700
0.206837 -0.355544
--------------------------------------------------------------------Rotational constants (GHZ):
5.1554960
2.8599586
2.4358978
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.9790158008 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.

SCF Done: E(RHF) = -321.855702555


A.U. after 13 cycles
Convg =
0.5158D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42267568 words.
Actual
scratch disk usage=
39208880 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3638868729D-01 E2=
-0.1188517112D+00
alpha-beta T2 =
0.2037429806D+00 E2=
-0.6701959357D+00
beta-beta T2 =
0.3638868729D-01 E2=
-0.1188517112D+00
ANorm=
0.1129832003D+01
E2 =
-0.9078993580D+00 EUMP2 =
-0.32276360191305D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000240151 -0.000294335
0.001513539
2
1
0.000075392
0.001088228
0.001512057
3
1
0.000959250 -0.000237636 -0.000841783
4
6
-0.000565944 -0.001969648
0.004247918
5
1
-0.000473945
0.000786715 -0.000387365
6
6
0.000662642
0.001365185 -0.001933064
7
1
-0.000350962
0.000223676
0.001363666
8
1
0.000904938 -0.000189556 -0.000501352

9
1
0.000739264
0.000315061 -0.000878624
10
6
-0.001522103
0.003417910
0.000893521
11
8
-0.002790203 -0.001522921 -0.002260256
12
8
0.000062582 -0.005283133 -0.003791512
13
1
0.002539241
0.002300455
0.001063255
------------------------------------------------------------------Cartesian Forces: Max
0.005283133 RMS
0.001801730
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.004702489 RMS
0.001390517
Search for a local minimum.
Step number 19 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 15 16 17 18 19
Eigenvalues --- -0.03337 0.00001 0.00268 0.00487 0.01197
Eigenvalues --0.04438 0.04927 0.05303 0.05501 0.05757
Eigenvalues --0.06256 0.13192 0.15467 0.15916 0.16052
Eigenvalues --0.16116 0.16197 0.16764 0.17815 0.23514
Eigenvalues --0.25791 0.26542 0.29886 0.35173 0.36852
Eigenvalues --0.37187 0.37250 0.37800 0.40075 0.47800
Eigenvalues --0.48212 0.55498 0.681371000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.43959459D-02.
Quartic linear search produced a step of 0.14161.
Maximum step size ( 0.141) exceeded in Quadratic search.
-- Step size scaled by 0.025
Iteration 1 RMS(Cart)= 0.02352021 RMS(Int)= 0.00042094
Iteration 2 RMS(Cart)= 0.00037875 RMS(Int)= 0.00007910
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007910
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92494 0.00154 -0.00007 0.00194 0.00187 1.92681
R2
1.92615 0.00118 -0.00005 0.00096 0.00091 1.92706
R3
2.77760 0.00148 0.00019 -0.00050 -0.00031 2.77729
R4
2.08231 -0.00098 0.00012 -0.00422 -0.00411 2.07820
R5
2.88073 -0.00244 0.00004 -0.00957 -0.00952 2.87120
R6
2.85768 0.00412 -0.00042 0.01606 0.01565 2.87332
R7
2.06212 -0.00015 -0.00001 -0.00092 -0.00092 2.06120
R8
2.06668 -0.00022 0.00001 -0.00079 -0.00078 2.06590
R9
2.06985 -0.00084 0.00004 -0.00188 -0.00184 2.06800
R10
2.29782 0.00201 -0.00006 0.00952 0.00946 2.30728
R11
2.56571 0.00470 -0.00036 0.01070 0.01033 2.57604
R12
1.85545 -0.00133 0.00007 -0.00219 -0.00212 1.85333
A1
1.84605 -0.00001 -0.00018 0.00151 0.00134 1.84740
A2
1.88384 0.00174 -0.00034 0.01132 0.01099 1.89483
A3
1.91070 -0.00064 -0.00020 -0.00599 -0.00619 1.90451
A4
1.97954 -0.00041 -0.00020 -0.00556 -0.00578 1.97377
A5
1.91027 -0.00067 0.00022 -0.00697 -0.00674 1.90353
A6
1.85107 0.00161 -0.00092 0.01298 0.01205 1.86313
A7
1.91827 0.00079 0.00006 0.00426 0.00431 1.92257
A8
1.88225 -0.00038 0.00018 0.00100 0.00118 1.88343
A9
1.92086 -0.00096 0.00066 -0.00552 -0.00484 1.91603
A10
1.89312 0.00183 -0.00025 0.00413 0.00389 1.89701
A11
1.94286 -0.00141 0.00016 -0.00667 -0.00652 1.93635
A12
1.93048 -0.00124 0.00023 -0.00319 -0.00296 1.92752

A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.89906
1.91367
1.88439
2.19144
1.94200
2.14898
1.84184
-1.12961
1.01939
3.09100
0.87186
3.02086
-1.19071
1.06260
-3.13172
-1.03673
-3.03571
-0.94685
1.14814
-0.96519
1.12368
-3.06451
-1.36796
1.73278
2.78916
-0.39329
0.69665
-2.48580
3.07456
-0.10672

0.00028 -0.00031 0.00397 0.00367 1.90273


-0.00055 0.00025 -0.00186 -0.00161 1.91206
0.00110 -0.00008 0.00369 0.00360 1.88798
0.00144 -0.00021 -0.00362 -0.00417 2.18728
0.00021 0.00002 0.00993 0.00962 1.95162
-0.00163 0.00015 -0.00453 -0.00471 2.14427
0.00045 0.00011 -0.00909 -0.00898 1.83286
-0.00030 0.00027 -0.01092 -0.01067 -1.14027
-0.00006 0.00038 -0.01452 -0.01411 1.00528
-0.00064 0.00076 -0.01741 -0.01664 3.07436
0.00030 -0.00024 -0.00615 -0.00642 0.86545
0.00053 -0.00013 -0.00975 -0.00986 3.01100
-0.00005 0.00026 -0.01264 -0.01239 -1.20311
0.00002 0.00163 0.00348 0.00512 1.06771
0.00067 0.00118 0.00697 0.00815 -3.12357
0.00030 0.00133 0.00509 0.00644 -1.03029
-0.00042 0.00157 -0.00546 -0.00389 -3.03961
0.00023 0.00112 -0.00197 -0.00086 -0.94771
-0.00015 0.00128 -0.00384 -0.00257 1.14558
-0.00099 0.00223 -0.00500 -0.00278 -0.96796
-0.00034 0.00178 -0.00151 0.00026 1.12394
-0.00072 0.00193 -0.00338 -0.00145 -3.06596
-0.00067 -0.00721 -0.05001 -0.05721 -1.42517
-0.00025 -0.00868 -0.00185 -0.01050 1.72227
-0.00088 -0.00656 -0.05122 -0.05779 2.73137
-0.00046 -0.00802 -0.00305 -0.01109 -0.40437
-0.00105 -0.00712 -0.05378 -0.06091 0.63574
-0.00063 -0.00859 -0.00562 -0.01421 -2.50000
0.00273 -0.00199 0.04130 0.03931 3.11387
0.00322 -0.00342 0.08810 0.08468 -0.02204
Item
Value
Threshold Converged?
Maximum Force
0.004702
0.000450
NO
RMS
Force
0.001391
0.000300
NO
Maximum Displacement
0.089249
0.001800
NO
RMS
Displacement
0.023487
0.001200
NO
Predicted change in Energy=-1.178920D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.033061 -0.084759 -0.097789
2
1
0
0.038498 -0.049874
0.921222
3
1
0
1.005378 -0.212850 -0.377239
4
6
0
-0.747892 -1.255365 -0.521764
5
1
0
-0.287619 -2.210111 -0.228451
6
6
0
-2.150123 -1.151466
0.053953
7
1
0
-2.621684 -0.248171 -0.335148
8
1
0
-2.753632 -2.018247 -0.228210
9
1
0
-2.112026 -1.103180
1.146565
10
6
0
-0.810752 -1.213545 -2.040386
11
8
0
-1.588535 -0.538677 -2.696398
12
8
0
0.114389 -2.037820 -2.608680
13
1
0
-0.030028 -1.953829 -3.575086
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000

2
3
4
5
6
7
8
9
10
11
12
13

H
H
C
H
C
H
H
H
C
O
O
H

1.019623 0.000000
1.019755 1.627089 0.000000
1.469680 2.038093 2.044916 0.000000
2.153376 2.468749 2.383911 1.099738 0.000000
2.434581 2.599177 3.320259 1.519375 2.160880
2.670339 2.948619 3.627478 2.135500 3.050976
3.394266 3.604397 4.172748 2.165908 2.473465
2.680857 2.405200 3.582300 2.160403 2.538587
2.399971 3.293399 2.658153 1.520498 2.133054
3.096511 3.996666 3.494717 2.439130 3.252205
3.182080 4.051900 3.017235 2.389766 2.420080
3.948290 4.883291 3.785406 3.213403 3.366304
6
7
8
9
10
6 C
0.000000
7 H
1.090739 0.000000
8 H
1.093228 1.778206 0.000000
9 H
1.094341 1.785011 1.771726 0.000000
10 C
2.486771 2.668194 2.776024 3.444147 0.000000
11 O
2.873208 2.593702 3.104598 3.919320 1.220961
12 O
3.606003 3.982196 3.727273 4.464564 1.363184
13 H
4.278846 4.485883 4.315524 5.229943 1.874261
11
12
13
11 O
0.000000
12 O
2.270479 0.000000
13 H
2.281161 0.980740 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.151311
1.150663
0.659937
2
1
0
2.121993
1.374103
0.442035
3
1
0
0.644764
2.034453
0.612773
4
6
0
0.635836
0.244476 -0.375953
5
1
0
0.581261
0.712166 -1.369790
6
6
0
1.510004 -0.997105 -0.428922
7
1
0
1.463975 -1.498533
0.538633
8
1
0
1.163840 -1.685989 -1.204008
9
1
0
2.546428 -0.725530 -0.651757
10
6
0
-0.776082 -0.137649
0.039236
11
8
0
-1.063403 -1.005194
0.848902
12
8
0
-1.714542
0.606707 -0.611532
13
1
0
-2.576424
0.264256 -0.292570
--------------------------------------------------------------------Rotational constants (GHZ):
5.1601648
2.8575545
2.3981451
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.4271018670 Hartrees.

NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F


One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855372231
A.U. after 13 cycles
Convg =
0.8113D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42267568 words.
Actual
scratch disk usage=
39208880 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3647699611D-01 E2=
-0.1189322025D+00
alpha-beta T2 =
0.2042344359D+00 E2=
-0.6707656573D+00
beta-beta T2 =
0.3647699611D-01 E2=
-0.1189322025D+00
ANorm=
0.1130127616D+01
E2 =
-0.9086300624D+00 EUMP2 =
-0.32276400229359D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.30D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001877244
0.000165568 -0.000881889
2
1
-0.000489642
0.000024696
0.000323203
3
1
0.000813505
0.000547494 -0.000327307
4
6
0.001275623
0.000422415
0.000915445
5
1
-0.000289140 -0.000882846 -0.000655837
6
6
-0.001105774 -0.000013954 -0.001580735
7
1
-0.000448200
0.000164231
0.000952679
8
1
-0.000100282
0.000059595 -0.000139439
9
1
0.000451830 -0.000011087 -0.000166974
10
6
-0.007118792
0.001789651 -0.001216735
11
8
0.004615688 -0.004056921
0.002179930
12
8
-0.000959573
0.001011458
0.000617424
13
1
0.001477515
0.000779701 -0.000019764
------------------------------------------------------------------Cartesian Forces: Max
0.007118792 RMS
0.001737918
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.006353973 RMS
0.001236374
Search for a local minimum.
Step number 20 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 16 17 18 19 20
Trust test= 3.40D-01 RLast= 1.48D-01 DXMaxT set to 1.41D-01
Eigenvalues --0.00000 0.00204 0.00334 0.01992 0.02872
Eigenvalues --0.04527 0.05241 0.05392 0.05564 0.05841
Eigenvalues --0.06341 0.14941 0.15471 0.15945 0.16048
Eigenvalues --0.16119 0.16587 0.17250 0.18679 0.25780
Eigenvalues --0.27737 0.29768 0.32282 0.36987 0.37060
Eigenvalues --0.37245 0.37765 0.38472 0.41041 0.47905
Eigenvalues --0.48746 0.55860 0.827201000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.31412596D-03.
Quartic linear search produced a step of -0.01899.
Maximum step size ( 0.141) exceeded in Quadratic search.
-- Step size scaled by 0.163
Iteration 1 RMS(Cart)= 0.02725718 RMS(Int)= 0.00049089
Iteration 2 RMS(Cart)= 0.00061388 RMS(Int)= 0.00000440

Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000440


Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.92681 0.00032 -0.00004 -0.00011 -0.00014
R2
1.92706 0.00080 -0.00002 -0.00001 -0.00002
R3
2.77729 0.00150 0.00001 0.00185 0.00186
R4
2.07820 0.00047 0.00008 -0.00016 -0.00008
R5
2.87120 0.00077 0.00018 -0.00143 -0.00125
R6
2.87332 -0.00149 -0.00030 0.00055 0.00026
R7
2.06120 -0.00001 0.00002 -0.00022 -0.00020
R8
2.06590 0.00004 0.00001 -0.00004 -0.00003
R9
2.06800 -0.00015 0.00003 -0.00038 -0.00034
R10
2.30728 -0.00635 -0.00018 0.00054 0.00036
R11
2.57604 -0.00098 -0.00020 0.00025 0.00005
R12
1.85333 -0.00013 0.00004 -0.00005 -0.00001
A1
1.84740 0.00009 -0.00003 -0.00043 -0.00046
A2
1.89483 -0.00047 -0.00021 -0.00053 -0.00074
A3
1.90451 0.00109 0.00012 -0.00167 -0.00155
A4
1.97377 0.00002 0.00011 -0.00208 -0.00197
A5
1.90353 0.00113 0.00013 0.00006 0.00020
A6
1.86313 -0.00063 -0.00023 -0.00469 -0.00492
A7
1.92257 -0.00014 -0.00008 0.00199 0.00190
A8
1.88343 -0.00026 -0.00002 0.00126 0.00123
A9
1.91603 -0.00017 0.00009 0.00345 0.00354
A10
1.89701 0.00134 -0.00007 -0.00009 -0.00016
A11
1.93635 0.00005 0.00012 -0.00025 -0.00013
A12
1.92752 -0.00098 0.00006 -0.00031 -0.00026
A13
1.90273 -0.00033 -0.00007 -0.00138 -0.00145
A14
1.91206 -0.00040 0.00003 0.00152 0.00155
A15
1.88798 0.00030 -0.00007 0.00053 0.00046
A16
2.18728 0.00281 0.00008 -0.00357 -0.00351
A17
1.95162 -0.00222 -0.00018 0.00418 0.00398
A18
2.14427 -0.00058 0.00009 -0.00055 -0.00047
A19
1.83286 0.00110 0.00017 -0.00033 -0.00016
D1
-1.14027 -0.00068 0.00020 0.00227 0.00247
D2
1.00528 -0.00003 0.00027 0.00344 0.00371
D3
3.07436 0.00003 0.00032 0.00495 0.00526
D4
0.86545 -0.00025 0.00012 0.00059 0.00071
D5
3.01100 0.00040 0.00019 0.00176 0.00194
D6
-1.20311 0.00046 0.00024 0.00327 0.00350
D7
1.06771 -0.00072 -0.00010 0.00479 0.00469
D8
-3.12357 -0.00024 -0.00015 0.00288 0.00272
D9
-1.03029 -0.00047 -0.00012 0.00317 0.00305
D10
-3.03961 -0.00001 0.00007 0.00355 0.00362
D11
-0.94771 0.00046 0.00002 0.00164 0.00165
D12
1.14558 0.00023 0.00005 0.00194 0.00198
D13
-0.96796 -0.00052 0.00005 0.00844 0.00850
D14
1.12394 -0.00004 0.00000 0.00653 0.00653
D15
-3.06596 -0.00027 0.00003 0.00682 0.00685
D16
-1.42517 -0.00028 0.00109 -0.05301 -0.05192
D17
1.72227 -0.00189 0.00020 -0.06317 -0.06297
D18
2.73137 0.00020 0.00110 -0.04858 -0.04748
D19
-0.40437 -0.00141 0.00021 -0.05874 -0.05853
D20
0.63574 0.00062 0.00116 -0.05375 -0.05260
D21
-2.50000 -0.00099 0.00027 -0.06392 -0.06365
D22
3.11387 0.00218 -0.00075 0.00522 0.00448
D23
-0.02204 0.00060 -0.00161 -0.00465 -0.00626
Item
Value
Threshold Converged?
Maximum Force
0.006354
0.000450
NO
RMS
Force
0.001236
0.000300
NO

New X
1.92667
1.92703
2.77915
2.07812
2.86995
2.87358
2.06100
2.06587
2.06766
2.30764
2.57610
1.85332
1.84693
1.89409
1.90296
1.97180
1.90373
1.85821
1.92447
1.88465
1.91957
1.89685
1.93622
1.92726
1.90128
1.91361
1.88845
2.18377
1.95560
2.14380
1.83270
-1.13780
1.00899
3.07963
0.86616
3.01294
-1.19961
1.07240
-3.12085
-1.02724
-3.03598
-0.94605
1.14756
-0.95947
1.13046
-3.05911
-1.47709
1.65931
2.68389
-0.46290
0.58313
-2.56366
3.11835
-0.02830

Maximum Displacement
0.085896
0.001800
NO
RMS
Displacement
0.027210
0.001200
NO
Predicted change in Energy=-2.096952D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.037280 -0.096493 -0.106564
2
1
0
0.049049 -0.057410
0.912166
3
1
0
1.006669 -0.235950 -0.390662
4
6
0
-0.756318 -1.263517 -0.520219
5
1
0
-0.301536 -2.219369 -0.222148
6
6
0
-2.155028 -1.143191
0.059103
7
1
0
-2.621323 -0.240915 -0.338323
8
1
0
-2.766275 -2.007741 -0.213011
9
1
0
-2.112396 -1.084831
1.150874
10
6
0
-0.817988 -1.226406 -2.039148
11
8
0
-1.624090 -0.584131 -2.694044
12
8
0
0.149036 -1.999578 -2.609600
13
1
0
0.001955 -1.918362 -3.575835
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019547 0.000000
3 H
1.019743 1.626737 0.000000
4 C
1.470664 2.038391 2.044701 0.000000
5 H
2.152849 2.466504 2.381963 1.099694 0.000000
6 C
2.435002 2.600884 3.319895 1.518711 2.161641
7 H
2.672590 2.954367 3.628373 2.134723 3.051096
8 H
3.394719 3.604978 4.172039 2.165219 2.473824
9 H
2.679378 2.405082 3.581270 2.159497 2.539996
10 C
2.396470 3.290678 2.651016 1.520633 2.134054
11 O
3.113357 4.010185 3.513928 2.437233 3.245523
12 O
3.146333 4.023039 2.961352 2.393107 2.439518
13 H
3.918711 4.858757 3.739691 3.215679 3.380818
6
7
8
9
10
6 C
0.000000
7 H
1.090633 0.000000
8 H
1.093213 1.777185 0.000000
9 H
1.094161 1.785751 1.771865 0.000000
10 C
2.489429 2.667586 2.782280 3.445544 0.000000
11 O
2.859067 2.581026 3.080061 3.908009 1.221149
12 O
3.628234 3.990800 3.773956 4.482410 1.363212
13 H
4.297237 4.491871 4.356567 5.244715 1.874171
11
12
13
11 O
0.000000
12 O
2.270374 0.000000
13 H
2.280735 0.980734 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------

Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.123576
1.167173 -0.659755
2
1
0
-2.092010
1.407815 -0.450703
3
1
0
-0.600909
2.040742 -0.600002
4
6
0
-0.636876
0.245209
0.377530
5
1
0
-0.587346
0.707736
1.373994
6
6
0
-1.531741 -0.981408
0.410872
7
1
0
-1.477363 -1.479928 -0.557632
8
1
0
-1.208925 -1.679474
1.187793
9
1
0
-2.566673 -0.693481
0.618723
10
6
0
0.774324 -0.151881 -0.026398
11
8
0
1.056003 -1.051380 -0.802778
12
8
0
1.717399
0.624520
0.578712
13
1
0
2.576796
0.269736
0.266613
--------------------------------------------------------------------Rotational constants (GHZ):
5.1611016
2.8932322
2.3764379
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.4901949549 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.855632538
A.U. after 17 cycles
Convg =
0.8657D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000

Range of M.O.s used for correlation:


7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42242088 words.
Actual
scratch disk usage=
39155752 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3647076245D-01 E2=
-0.1189220023D+00
alpha-beta T2 =
0.2042171742D+00 E2=
-0.6707416505D+00
beta-beta T2 =
0.3647076245D-01 E2=
-0.1189220023D+00
ANorm=
0.1130114463D+01
E2 =
-0.9085856551D+00 EUMP2 =
-0.32276421819283D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 8.53D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001953107 -0.000118180 -0.000956381
2
1
-0.000515320
0.000096934
0.000440173
3
1
0.000875503
0.000555567 -0.000404066
4
6
0.001847792
0.000544915
0.000640905
5
1
-0.000360579 -0.001089453 -0.000650786
6
6
-0.001150333 -0.000231732 -0.001899448
7
1
-0.000461267
0.000227079
0.001130427
8
1
-0.000075108
0.000053916 -0.000122929
9
1
0.000418995
0.000035772 -0.000094642
10
6
-0.007423824
0.002560776 -0.001234221
11
8
0.004643430 -0.004354794
0.001822739
12
8
-0.001273635
0.000724421
0.001257056
13
1
0.001521238
0.000994778
0.000071172
------------------------------------------------------------------Cartesian Forces: Max
0.007423824 RMS
0.001847572

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.006333178 RMS
0.001367578
Search for a local minimum.
Step number 21 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 17 18 19 20 21
Trust test= 1.03D+00 RLast= 1.40D-01 DXMaxT set to 2.00D-01
Eigenvalues --- -1.79725 0.00000 0.00169 0.00261 0.01705
Eigenvalues --0.03994 0.04631 0.05240 0.05557 0.05610
Eigenvalues --0.05911 0.06390 0.15288 0.15691 0.15947
Eigenvalues --0.16049 0.16108 0.16442 0.17031 0.17965
Eigenvalues --0.25720 0.27638 0.29485 0.34731 0.37024
Eigenvalues --0.37189 0.37260 0.38177 0.40568 0.47746
Eigenvalues --0.47957 0.55049 0.656911000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.79726370D+00.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.200) exceeded in Quadratic search.
-- Step size scaled by 0.001
Iteration 1 RMS(Cart)= 0.06489734 RMS(Int)= 0.00262815
Iteration 2 RMS(Cart)= 0.00341374 RMS(Int)= 0.00021791
Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00021789
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021789
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92667 0.00044 0.00000 0.00977 0.00977 1.93643
R2
1.92703 0.00087 0.00000 0.00561 0.00561 1.93264
R3
2.77915 0.00141 0.00000 -0.00995 -0.00995 2.76921
R4
2.07812 0.00062 0.00000 0.01454 0.01454 2.09266
R5
2.86995 0.00080 0.00000 0.00384 0.00384 2.87379
R6
2.87358 -0.00181 0.00000 -0.03277 -0.03277 2.84081
R7
2.06100 -0.00003 0.00000 -0.00151 -0.00151 2.05948
R8
2.06587 0.00003 0.00000 -0.00139 -0.00139 2.06448
R9
2.06766 -0.00008 0.00000 0.00794 0.00794 2.07560
R10
2.30764 -0.00633 0.00000 0.00124 0.00124 2.30888
R11
2.57610 -0.00136 0.00000 -0.03668 -0.03668 2.53942
R12
1.85332 -0.00022 0.00000 -0.00578 -0.00578 1.84754
A1
1.84693 0.00010 0.00000 0.00164 0.00162 1.84855
A2
1.89409 -0.00039 0.00000 0.00802 0.00801 1.90210
A3
1.90296 0.00110 0.00000 0.00063 0.00062 1.90358
A4
1.97180 -0.00001 0.00000 -0.00236 -0.00232 1.96948
A5
1.90373 0.00130 0.00000 0.01820 0.01821 1.92194
A6
1.85821 -0.00062 0.00000 0.00056 0.00053 1.85874
A7
1.92447 -0.00023 0.00000 -0.00991 -0.00994 1.91453
A8
1.88465 -0.00029 0.00000 -0.00377 -0.00381 1.88084
A9
1.91957 -0.00020 0.00000 -0.00273 -0.00280 1.91677
A10
1.89685 0.00148 0.00000 0.01305 0.01303 1.90988
A11
1.93622 0.00003 0.00000 -0.00185 -0.00186 1.93436
A12
1.92726 -0.00097 0.00000 0.00310 0.00310 1.93036
A13
1.90128 -0.00033 0.00000 0.00070 0.00068 1.90195
A14
1.91361 -0.00052 0.00000 -0.01355 -0.01356 1.90005
A15
1.88845 0.00030 0.00000 -0.00183 -0.00182 1.88662
A16
2.18377 0.00394 0.00000 0.11414 0.11393 2.29770
A17
1.95560 -0.00357 0.00000 -0.13559 -0.13578 1.81983

A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.14380
1.83270
-1.13780
1.00899
3.07963
0.86616
3.01294
-1.19961
1.07240
-3.12085
-1.02724
-3.03598
-0.94605
1.14756
-0.95947
1.13046
-3.05911
-1.47709
1.65931
2.68389
-0.46290
0.58313
-2.56366
3.11835
-0.02830

-0.00037 0.00000 0.02161 0.02145 2.16525


0.00104 0.00000 -0.00541 -0.00541 1.82730
-0.00073 0.00000 -0.00517 -0.00519 -1.14299
-0.00007 0.00000 -0.00624 -0.00626 1.00272
0.00003 0.00000 0.00041 0.00043 3.08006
-0.00024 0.00000 0.00139 0.00138 0.86754
0.00042 0.00000 0.00032 0.00031 3.01325
0.00052 0.00000 0.00697 0.00700 -1.19260
-0.00076 0.00000 -0.00463 -0.00461 1.06779
-0.00021 0.00000 0.00338 0.00341 -3.11744
-0.00046 0.00000 0.00193 0.00194 -1.02530
-0.00003 0.00000 -0.00178 -0.00182 -3.03780
0.00052 0.00000 0.00623 0.00621 -0.93985
0.00027 0.00000 0.00477 0.00474 1.15230
-0.00065 0.00000 -0.01428 -0.01427 -0.97374
-0.00010 0.00000 -0.00627 -0.00625 1.12421
-0.00035 0.00000 -0.00772 -0.00771 -3.06682
-0.00056 0.00000 -0.03293 -0.03321 -1.51030
-0.00189 0.00000 0.00240 0.00270 1.66201
-0.00004 0.00000 -0.02840 -0.02869 2.65519
-0.00137 0.00000 0.00693 0.00722 -0.45568
0.00053 0.00000 -0.01243 -0.01273 0.57040
-0.00080 0.00000 0.02290 0.02319 -2.54047
0.00218 0.00000 -0.00195 -0.00097 3.11738
0.00090 0.00000 0.03278 0.03179 0.00349
Item
Value
Threshold Converged?
Maximum Force
0.006333
0.000450
NO
RMS
Force
0.001368
0.000300
NO
Maximum Displacement
0.237865
0.001800
NO
RMS
Displacement
0.065735
0.001200
NO
Predicted change in Energy=-3.704161D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.047468 -0.101405 -0.126400
2
1
0
0.087632 -0.082392
0.897351
3
1
0
1.010063 -0.241341 -0.442256
4
6
0
-0.766350 -1.243927 -0.550361
5
1
0
-0.308816 -2.218034 -0.289432
6
6
0
-2.156432 -1.150913
0.059293
7
1
0
-2.643430 -0.239131 -0.285991
8
1
0
-2.765730 -2.010387 -0.229778
9
1
0
-2.096823 -1.128325
1.155803
10
6
0
-0.860750 -1.168221 -2.048775
11
8
0
-1.633261 -0.572775 -2.784627
12
8
0
0.122829 -1.973947 -2.483727
13
1
0
0.052635 -1.947096 -3.458513
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.024715 0.000000
3 H
1.022710 1.634225 0.000000
4 C
1.465401 2.043115 2.042672 0.000000
5 H
2.152588 2.475196 2.381200 1.107387 0.000000
6 C
2.448086 2.622957 3.332502 1.520743 2.161954

7
8
9
10
11
12
13

H
H
H
C
O
O
H

2.699143 2.980532 3.656835 2.145445 3.060473


3.401321 3.623433 4.175080 2.165123 2.466395
2.701221 2.435697 3.604619 2.166684 2.544237
2.378756 3.279956 2.634379 1.503291 2.121797
3.180127 4.093765 3.547353 2.488759 3.269102
3.011492 3.874392 2.820765 2.249772 2.249628
3.809144 4.738343 3.595007 3.102020 3.201113
6
7
8
9
10
6 C
0.000000
7 H
1.089832 0.000000
8 H
1.092475 1.776362 0.000000
9 H
1.098361 1.779949 1.773501 0.000000
10 C
2.474478 2.673680 2.765310 3.434936 0.000000
11 O
2.948870 2.715684 3.142685 4.006309 1.221806
12 O
3.512744 3.935965 3.664067 4.346046 1.343802
13 H
4.229521 4.500089 4.286247 5.155819 1.851561
11
12
13
11 O
0.000000
12 O
2.266644 0.000000
13 H
2.277087 0.977678 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
1.115273 -1.137640 -0.694535
2
1
0
2.090277 -1.380635 -0.493632
3
1
0
0.591289 -2.014367 -0.642317
4
6
0
0.627577 -0.225889
0.343859
5
1
0
0.577275 -0.700120
1.343300
6
6
0
1.507720
1.012617
0.407966
7
1
0
1.469891
1.534105 -0.548252
8
1
0
1.168816
1.689719
1.195480
9
1
0
2.549185
0.736038
0.620693
10
6
0
-0.770218
0.161918 -0.050679
11
8
0
-1.192300
1.049023 -0.777109
12
8
0
-1.554816 -0.694089
0.625680
13
1
0
-2.467189 -0.432604
0.391037
--------------------------------------------------------------------Rotational constants (GHZ):
5.0591622
2.9785783
2.4274365
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.8614189067 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:

Initial guess orbital symmetries:


Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.851398268
A.U. after 16 cycles
Convg =
0.8365D-08
-V/T = 2.0026
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42271208 words.
Actual
scratch disk usage=
39212520 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645423424D-01 E2=
-0.1190902856D+00
alpha-beta T2 =
0.2037411842D+00 E2=
-0.6706444788D+00
beta-beta T2 =
0.3645423424D-01 E2=
-0.1190902856D+00
ANorm=
0.1129889221D+01
E2 =
-0.9088250500D+00 EUMP2 =
-0.32276022331832D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.51D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.004126837
0.003065947
0.004517417
2
1
-0.000630832 -0.000230233 -0.003949167
3
1
-0.001819904
0.000484567
0.000490986
4
6
-0.013038259
0.005438296
0.016602467
5
1
-0.003516104
0.004348664 -0.002891949
6
6
0.000521285
0.001747650
0.004833977
7
1
-0.000430585
0.001021574 -0.000353897
8
1
-0.000128036 -0.000294663 -0.000424566
9
1
0.000131503 -0.000428335 -0.002397740
10
6
-0.006472679 -0.003682089
0.002364013
11
8
0.005900095 -0.003125146
0.010528631
12
8
0.011116930 -0.007087427 -0.023795108
13
1
0.004239749 -0.001258803 -0.005525064
------------------------------------------------------------------Cartesian Forces: Max
0.023795108 RMS
0.006449780
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.035498222 RMS
0.007678895
Search for a local minimum.
Step number 22 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 17 18 19 20 22
21
Trust test=-1.08D-01 RLast= 2.00D-01 DXMaxT set to 1.00D-01
Eigenvalues --0.00000 0.00168 0.00260 0.01680 0.04193
Eigenvalues --0.04812 0.05215 0.05533 0.05613 0.06162
Eigenvalues --0.06401 0.15316 0.15692 0.15947 0.15983
Eigenvalues --0.16064 0.16620 0.17112 0.17632 0.21824
Eigenvalues --0.25883 0.29652 0.31492 0.35132 0.37192
Eigenvalues --0.37239 0.37300 0.38820 0.47210 0.47849
Eigenvalues --0.49811 0.56036 0.671171000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.81155770D-03.
Quartic linear search produced a step of -0.88160.
Maximum step size ( 0.100) exceeded in Quadratic search.
-- Step size scaled by 0.122
Iteration 1 RMS(Cart)= 0.05779724 RMS(Int)= 0.00218941
Iteration 2 RMS(Cart)= 0.00316417 RMS(Int)= 0.00010007
Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00009995
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009995
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.93643 -0.00397 -0.00861 0.00011 -0.00850 1.92793

R2
R3
R4
R5
R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.93264
2.76921
2.09266
2.87379
2.84081
2.05948
2.06448
2.07560
2.30888
2.53942
1.84754
1.84855
1.90210
1.90358
1.96948
1.92194
1.85874
1.91453
1.88084
1.91677
1.90988
1.93436
1.93036
1.90195
1.90005
1.88662
2.29770
1.81983
2.16525
1.82730
-1.14299
1.00272
3.08006
0.86754
3.01325
-1.19260
1.06779
-3.11744
-1.02530
-3.03780
-0.93985
1.15230
-0.97374
1.12421
-3.06682
-1.51030
1.66201
2.65519
-0.45568
0.57040
-2.54047
3.11738
0.00349

-0.00193 -0.00494 0.00044 -0.00450 1.92814


0.00383 0.00877 0.00207 0.01084 2.78005
-0.00596 -0.01282 0.00040 -0.01242 2.08024
0.00070 -0.00338 0.00048 -0.00291 2.87088
0.01468 0.02889 -0.00222 0.02667 2.86748
0.00116 0.00133 -0.00029 0.00104 2.06052
0.00042 0.00123 -0.00013 0.00110 2.06558
-0.00240 -0.00700 -0.00020 -0.00720 2.06841
-0.01159 -0.00109 -0.00325 -0.00434 2.30454
0.02573 0.03234 -0.00121 0.03112 2.57054
0.00517 0.00509 -0.00024 0.00486 1.85240
0.00025 -0.00143 0.00114 -0.00028 1.84828
-0.00066 -0.00706 -0.00146 -0.00851 1.89359
0.00040 -0.00055 0.00160 0.00105 1.90464
0.00129 0.00204 -0.00054 0.00150 1.97098
-0.00247 -0.01605 0.00367 -0.01238 1.90956
0.00020 -0.00047 -0.00553 -0.00597 1.85277
0.00045 0.00876 0.00124 0.01000 1.92454
-0.00168 0.00336 -0.00178 0.00156 1.88241
0.00230 0.00247 0.00276 0.00521 1.92198
0.00004 -0.01149 0.00241 -0.00907 1.90080
-0.00030 0.00164 0.00059 0.00223 1.93660
-0.00033 -0.00273 -0.00218 -0.00491 1.92545
0.00011 -0.00060 -0.00085 -0.00143 1.90052
0.00026 0.01195 -0.00035 0.01160 1.91165
0.00024 0.00161 0.00034 0.00195 1.88858
-0.02282 -0.10044 0.00234 -0.09833 2.19936
0.03550 0.11970 -0.00121 0.11825 1.93808
-0.01258 -0.01891 -0.00057 -0.01972 2.14553
0.00828 0.00477 0.00195 0.00671 1.83401
-0.00040 0.00457 -0.00468 -0.00010 -1.14309
-0.00073 0.00552 -0.00075 0.00476 1.00749
0.00080 -0.00038 0.00131 0.00094 3.08100
-0.00024 -0.00122 -0.00325 -0.00447 0.86307
-0.00057 -0.00027 0.00068 0.00040 3.01365
0.00096 -0.00617 0.00274 -0.00343 -1.19603
-0.00012 0.00407 -0.01248 -0.00842 1.05937
-0.00015 -0.00300 -0.01161 -0.01463 -3.13207
-0.00026 -0.00171 -0.01222 -0.01395 -1.03924
0.00013 0.00160 -0.00978 -0.00818 -3.04597
0.00010 -0.00547 -0.00891 -0.01439 -0.95423
-0.00002 -0.00418 -0.00952 -0.01371 1.13860
-0.00027 0.01258 -0.00955 0.00305 -0.97069
-0.00030 0.00551 -0.00868 -0.00316 1.12105
-0.00041 0.00680 -0.00929 -0.00248 -3.06930
0.00157 0.02928 -0.02742 0.00174 -1.50857
-0.00215 -0.00238 -0.04860 -0.05087 1.61114
0.00084 0.02530 -0.02275 0.00243 2.65762
-0.00287 -0.00637 -0.04393 -0.05018 -0.50586
-0.00002 0.01122 -0.02476 -0.01365 0.55675
-0.00374 -0.02044 -0.04594 -0.06626 -2.60673
0.00313 0.00086 0.02412 0.02535 -3.14046
0.00010 -0.02803 0.00495 -0.02345 -0.01995
Item
Value
Threshold Converged?
Maximum Force
0.035498
0.000450
NO
RMS
Force
0.007679
0.000300
NO
Maximum Displacement
0.197840
0.001800
NO
RMS
Displacement
0.058064
0.001200
NO
Predicted change in Energy=-6.507283D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.042308 -0.105543 -0.121675
2
1
0
0.061965 -0.061333
0.897394
3
1
0
1.008665 -0.253656 -0.413707
4
6
0
-0.765988 -1.267415 -0.522869
5
1
0
-0.314468 -2.226750 -0.226901
6
6
0
-2.161120 -1.138935
0.064570
7
1
0
-2.624126 -0.229766 -0.320099
8
1
0
-2.781593 -1.995747 -0.210485
9
1
0
-2.110583 -1.089878
1.156856
10
6
0
-0.832489 -1.232448 -2.038415
11
8
0
-1.644567 -0.614846 -2.706469
12
8
0
0.167525 -1.972590 -2.588420
13
1
0
0.043507 -1.888987 -3.557190
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.020217 0.000000
3 H
1.020326 1.628562 0.000000
4 C
1.471137 2.038943 2.046709 0.000000
5 H
2.153573 2.468759 2.382998 1.100814 0.000000
6 C
2.440835 2.607092 3.325658 1.519205 2.162966
7 H
2.676691 2.953938 3.634075 2.137875 3.054694
8 H
3.399290 3.613195 4.176390 2.165806 2.477970
9 H
2.690445 2.417683 3.591050 2.158919 2.536393
10 C
2.389367 3.284895 2.643398 1.517407 2.130391
11 O
3.128273 4.025724 3.525174 2.442510 3.242785
12 O
3.096186 3.976800 2.896830 2.373861 2.423569
13 H
3.870844 4.814974 3.672509 3.201365 3.366461
6
7
8
9
10
6 C
0.000000
7 H
1.090383 0.000000
8 H
1.093056 1.776373 0.000000
9 H
1.094553 1.784633 1.772138 0.000000
10 C
2.489288 2.677302 2.779022 3.444359 0.000000
11 O
2.867081 2.608176 3.070774 3.920217 1.219508
12 O
3.627110 3.997003 3.788457 4.471693 1.360273
13 H
4.305822 4.510880 4.380985 5.244131 1.872188
11
12
13
11 O
0.000000
12 O
2.267395 0.000000
13 H
2.279639 0.980248 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.092620
1.180615 -0.662500

2
1
0
-2.060159
1.436522 -0.464450
3
1
0
-0.554808
2.044784 -0.591537
4
6
0
-0.636402
0.242355
0.374697
5
1
0
-0.587850
0.699315
1.375008
6
6
0
-1.549683 -0.971529
0.394406
7
1
0
-1.505634 -1.462673 -0.578101
8
1
0
-1.238641 -1.682367
1.164297
9
1
0
-2.580170 -0.668513
0.604945
10
6
0
0.770471 -0.169200 -0.017548
11
8
0
1.066981 -1.079946 -0.772414
12
8
0
1.696389
0.637504
0.567471
13
1
0
2.562328
0.298408
0.257552
--------------------------------------------------------------------Rotational constants (GHZ):
5.1423632
2.9320464
2.3728528
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.7765945501 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.856323453
A.U. after 16 cycles
Convg =
0.7640D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.

Estimated scratch disk usage=


42242088 words.
Actual
scratch disk usage=
39155752 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3643122867D-01 E2=
-0.1188909820D+00
alpha-beta T2 =
0.2039766166D+00 E2=
-0.6704908273D+00
beta-beta T2 =
0.3643122867D-01 E2=
-0.1188909820D+00
ANorm=
0.1129973041D+01
E2 =
-0.9082727913D+00 EUMP2 =
-0.32276459624467D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001636270 -0.000078241
0.000052135
2
1
-0.000371699
0.000159637 -0.000107647
3
1
0.000215182
0.000275646 -0.000292120
4
6
0.000031292
0.000658014
0.001764503
5
1
-0.000875593 -0.000427104 -0.000706034
6
6
-0.000265356
0.000102473 -0.000795667
7
1
-0.000338651
0.000401592
0.000750113
8
1
0.000058611 -0.000046961 -0.000167450
9
1
0.000202798
0.000026847 -0.000257892
10
6
-0.004742031
0.002242493 -0.000025635
11
8
0.002364030 -0.003277255
0.001689384
12
8
0.000611964 -0.000696163 -0.001410487
13
1
0.001473182
0.000659021 -0.000493204
------------------------------------------------------------------Cartesian Forces: Max
0.004742031 RMS
0.001262421
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.004159397 RMS
0.000860477

Search for a local minimum.


Step number 23 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 17 18 19 20 22
21 23
Trust test= 5.81D-01 RLast= 1.04D-01 DXMaxT set to 1.00D-01
Maximum step size ( 0.100) exceeded in linear search.
-- Step size scaled by 0.656
Quartic linear search produced a step of 0.95924.
Iteration 1 RMS(Cart)= 0.02368466 RMS(Int)= 0.00029442
Iteration 2 RMS(Cart)= 0.00044192 RMS(Int)= 0.00003327
Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003327
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92793 -0.00011 0.00121 0.00000 0.00121 1.92915
R2
1.92814 0.00025 0.00106 0.00000 0.00106 1.92920
R3
2.78005 0.00100 0.00086 0.00000 0.00086 2.78090
R4
2.08024 -0.00018 0.00203 0.00000 0.00203 2.08227
R5
2.87088 0.00017 0.00090 0.00000 0.00090 2.87178
R6
2.86748 0.00023 -0.00585 0.00000 -0.00585 2.86164
R7
2.06052 0.00021 -0.00045 0.00000 -0.00045 2.06007
R8
2.06558 0.00005 -0.00029 0.00000 -0.00029 2.06529
R9
2.06841 -0.00025 0.00071 0.00000 0.00071 2.06912
R10
2.30454 -0.00416 -0.00298 0.00000 -0.00298 2.30156
R11
2.57054 0.00232 -0.00533 0.00000 -0.00533 2.56521
R12
1.85240 0.00036 -0.00088 0.00000 -0.00088 1.85152
A1
1.84828 0.00015 0.00129 0.00000 0.00129 1.84956
A2
1.89359 -0.00008 -0.00049 0.00000 -0.00049 1.89310
A3
1.90464 0.00043 0.00161 0.00000 0.00161 1.90625
A4
1.97098 0.00016 -0.00078 0.00000 -0.00081 1.97017
A5
1.90956 0.00046 0.00559 0.00000 0.00560 1.91516
A6
1.85277 -0.00026 -0.00522 0.00000 -0.00524 1.84754
A7
1.92454 -0.00012 0.00006 0.00000 0.00006 1.92460
A8
1.88241 -0.00042 -0.00216 0.00000 -0.00217 1.88023
A9
1.92198 0.00015 0.00231 0.00000 0.00233 1.92431
A10
1.90080 0.00098 0.00379 0.00000 0.00379 1.90460
A11
1.93660 -0.00022 0.00036 0.00000 0.00036 1.93695
A12
1.92545 -0.00051 -0.00174 0.00000 -0.00174 1.92371
A13
1.90052 -0.00009 -0.00073 0.00000 -0.00073 1.89979
A14
1.91165 -0.00041 -0.00188 0.00000 -0.00188 1.90977
A15
1.88858 0.00025 0.00012 0.00000 0.00012 1.88870
A16
2.19936 0.00072 0.01496 0.00000 0.01488 2.21424
A17
1.93808 0.00017 -0.01681 0.00000 -0.01689 1.92119
A18
2.14553 -0.00091 0.00166 0.00000 0.00158 2.14710
A19
1.83401 0.00159 0.00125 0.00000 0.00125 1.83526
D1
-1.14309 -0.00049 -0.00508 0.00000 -0.00507 -1.14816
D2
1.00749 -0.00019 -0.00144 0.00000 -0.00143 1.00606
D3
3.08100 0.00009 0.00132 0.00000 0.00130 3.08230
D4
0.86307 -0.00013 -0.00296 0.00000 -0.00296 0.86011
D5
3.01365 0.00017 0.00068 0.00000 0.00069 3.01433
D6
-1.19603 0.00045 0.00343 0.00000 0.00342 -1.19261
D7
1.05937 -0.00048 -0.01250 0.00000 -0.01250 1.04687
D8
-3.13207 -0.00011 -0.01076 0.00000 -0.01076 3.14036
D9
-1.03924 -0.00028 -0.01151 0.00000 -0.01151 -1.05075
D10
-3.04597 -0.00003 -0.00959 0.00000 -0.00959 -3.05556
D11
-0.95423 0.00034 -0.00785 0.00000 -0.00784 -0.96207
D12
1.13860 0.00017 -0.00860 0.00000 -0.00859 1.13000
D13
-0.97069 -0.00052 -0.01077 0.00000 -0.01078 -0.98146
D14
1.12105 -0.00015 -0.00903 0.00000 -0.00903 1.11202
D15
-3.06930 -0.00032 -0.00978 0.00000 -0.00978 -3.07909

D16
D17
D18
D19
D20
D21
D22
D23

-1.50857
1.61114
2.65762
-0.50586
0.55675
-2.60673
-3.14046
-0.01995

-0.00066 -0.03019 0.00000 -0.03014 -1.53871


-0.00139 -0.04620 0.00000 -0.04623 1.56491
-0.00048 -0.02519 0.00000 -0.02517 2.63246
-0.00122 -0.04120 0.00000 -0.04125 -0.54710
-0.00018 -0.02531 0.00000 -0.02527 0.53148
-0.00091 -0.04132 0.00000 -0.04136 -2.64809
0.00160 0.02338 0.00000 0.02326 -3.11719
0.00092 0.00801 0.00000 0.00813 -0.01183
Item
Value
Threshold Converged?
Maximum Force
0.004159
0.000450
NO
RMS
Force
0.000860
0.000300
NO
Maximum Displacement
0.072505
0.001800
NO
RMS
Displacement
0.023759
0.001200
NO
Predicted change in Energy=-1.879751D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.046986 -0.113974 -0.137198
2
1
0
0.074405 -0.064108
0.882074
3
1
0
1.010301 -0.270384 -0.436814
4
6
0
-0.775022 -1.271229 -0.525328
5
1
0
-0.326390 -2.233556 -0.230682
6
6
0
-2.166587 -1.134827
0.069958
7
1
0
-2.626518 -0.219571 -0.303110
8
1
0
-2.795703 -1.984472 -0.207093
9
1
0
-2.108461 -1.093909
1.162578
10
6
0
-0.846335 -1.239490 -2.037627
11
8
0
-1.663703 -0.646247 -2.718313
12
8
0
0.184189 -1.946437 -2.567650
13
1
0
0.081875 -1.859690 -3.538206
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.020860 0.000000
3 H
1.020886 1.630312 0.000000
4 C
1.471591 2.039472 2.048634 0.000000
5 H
2.154246 2.470903 2.383963 1.101889 0.000000
6 C
2.446418 2.613047 3.331171 1.519679 2.164235
7 H
2.680729 2.953611 3.639631 2.140889 3.058099
8 H
3.403605 3.620994 4.180495 2.166366 2.481956
9 H
2.701045 2.429830 3.600406 2.158362 2.532932
10 C
2.382528 3.279320 2.636071 1.514313 2.126867
11 O
3.141962 4.040135 3.535083 2.447354 3.239794
12 O
3.046939 3.931388 2.834092 2.355222 2.409264
13 H
3.823035 4.771064 3.606453 3.187161 3.353532
6
7
8
9
10
6 C
0.000000
7 H
1.090143 0.000000
8 H
1.092904 1.775590 0.000000
9 H
1.094930 1.783562 1.772400 0.000000
10 C
2.489163 2.686603 2.775948 3.443177 0.000000
11 O
2.875075 2.634819 3.062433 3.931860 1.217933
12 O
3.625167 4.001286 3.801767 4.460678 1.357453
13 H
4.312755 4.526724 4.403673 5.242267 1.870283
11
12
13

11 O
0.000000
12 O
2.264486 0.000000
13 H
2.278533 0.979782 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.062475
1.193706 -0.663328
2
1
0
-2.028856
1.464017 -0.475726
3
1
0
-0.510518
2.048498 -0.580366
4
6
0
-0.635991
0.239226
0.372365
5
1
0
-0.588833
0.689681
1.376867
6
6
0
-1.566529 -0.962231
0.377262
7
1
0
-1.531855 -1.444841 -0.599618
8
1
0
-1.267095 -1.685969
1.139484
9
1
0
-2.592652 -0.645303
0.590566
10
6
0
0.766639 -0.185578 -0.008838
11
8
0
1.077080 -1.105806 -0.743799
12
8
0
1.676029
0.648851
0.556330
13
1
0
2.547549
0.325120
0.247100
--------------------------------------------------------------------Rotational constants (GHZ):
5.1260133
2.9704405
2.3697769
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.0717861573 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.

Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.856790476
A.U. after 12 cycles
Convg =
0.6118D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42242088 words.
Actual
scratch disk usage=
39155752 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3639464102D-01 E2=
-0.1188646530D+00
alpha-beta T2 =
0.2037527661D+00 E2=
-0.6702611415D+00
beta-beta T2 =
0.3639464102D-01 E2=
-0.1188646530D+00
ANorm=
0.1129841603D+01
E2 =
-0.9079904475D+00 EUMP2 =
-0.32276478092403D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.84D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001356856 -0.000041566
0.001017510
2
1
-0.000260603
0.000213730 -0.000638807
3
1
-0.000440067
0.000019219 -0.000178677
4
6
-0.001781975
0.000674742
0.002963007

5
1
-0.001368280
0.000197809 -0.000732552
6
6
0.000575299
0.000382527
0.000269574
7
1
-0.000222910
0.000582000
0.000398517
8
1
0.000185108 -0.000148875 -0.000215521
9
1
-0.000013357
0.000022072 -0.000413747
10
6
-0.002254978
0.002143643
0.001168323
11
8
0.000111068 -0.002339704
0.001441426
12
8
0.002649899 -0.002033781 -0.004034800
13
1
0.001463938
0.000328183 -0.001044252
------------------------------------------------------------------Cartesian Forces: Max
0.004034800 RMS
0.001332476
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.005994455 RMS
0.001258767
Search for a local minimum.
Step number 24 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 18 19 20 22 21
23 24
Eigenvalues --0.00000 0.00205 0.00279 0.02466 0.04413
Eigenvalues --0.04515 0.05084 0.05312 0.05577 0.05747
Eigenvalues --0.06423 0.15249 0.15590 0.15945 0.16057
Eigenvalues --0.16216 0.16608 0.17307 0.17728 0.20932
Eigenvalues --0.26251 0.29806 0.30327 0.35849 0.37178
Eigenvalues --0.37258 0.37262 0.38584 0.44459 0.47872
Eigenvalues --0.48972 0.56076 0.754181000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.46785955D-03.
Quartic linear search produced a step of 0.50944.
Maximum step size ( 0.100) exceeded in Quadratic search.
-- Step size scaled by 0.111
Iteration 1 RMS(Cart)= 0.03098443 RMS(Int)= 0.00053103
Iteration 2 RMS(Cart)= 0.00080994 RMS(Int)= 0.00001638
Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001638
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92915 -0.00063 0.00062 0.00012 0.00073 1.92988
R2
1.92920 -0.00037 0.00054 0.00015 0.00069 1.92988
R3
2.78090 0.00057 0.00044 0.00123 0.00166 2.78257
R4
2.08227 -0.00093 0.00103 -0.00039 0.00065 2.08292
R5
2.87178 -0.00039 0.00046 -0.00149 -0.00103 2.87074
R6
2.86164 0.00233 -0.00298 0.00093 -0.00205 2.85958
R7
2.06007 0.00045 -0.00023 -0.00022 -0.00045 2.05962
R8
2.06529 0.00006 -0.00015 -0.00017 -0.00031 2.06498
R9
2.06912 -0.00041 0.00036 -0.00031 0.00006 2.06917
R10
2.30156 -0.00202 -0.00152 -0.00007 -0.00159 2.29997
R11
2.56521 0.00599 -0.00271 0.00122 -0.00150 2.56372
R12
1.85152 0.00091 -0.00045 -0.00023 -0.00068 1.85084
A1
1.84956 0.00021 0.00066 0.00058 0.00123 1.85079
A2
1.89310 0.00021 -0.00025 0.00060 0.00036 1.89346
A3
1.90625 -0.00023 0.00082 -0.00096 -0.00014 1.90611
A4
1.97017 0.00034 -0.00041 -0.00136 -0.00180 1.96837
A5
1.91516 -0.00034 0.00285 0.00112 0.00398 1.91914
A6
1.84754 0.00009 -0.00267 -0.00234 -0.00503 1.84251
A7
1.92460 -0.00003 0.00003 0.00119 0.00123 1.92583
A8
1.88023 -0.00053 -0.00111 -0.00076 -0.00188 1.87835

A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.92431
1.90460
1.93695
1.92371
1.89979
1.90977
1.88870
2.21424
1.92119
2.14710
1.83526
-1.14816
1.00606
3.08230
0.86011
3.01433
-1.19261
1.04687
3.14036
-1.05075
-3.05556
-0.96207
1.13000
-0.98146
1.11202
-3.07909
-1.53871
1.56491
2.63246
-0.54710
0.53148
-2.64809
-3.11719
-0.01183

0.00049 0.00119 0.00206 0.00326 1.92757


0.00050 0.00193 0.00123 0.00316 1.90776
-0.00047 0.00018 -0.00065 -0.00047 1.93649
-0.00006 -0.00089 -0.00083 -0.00172 1.92200
0.00014 -0.00037 -0.00025 -0.00063 1.89916
-0.00031 -0.00096 -0.00010 -0.00106 1.90871
0.00020 0.00006 0.00060 0.00067 1.88936
-0.00239 0.00758 -0.00047 0.00707 2.22131
0.00391 -0.00860 0.00120 -0.00745 1.91374
-0.00153 0.00080 -0.00085 -0.00008 2.14702
0.00213 0.00064 0.00014 0.00077 1.83604
-0.00027 -0.00258 -0.00348 -0.00606 -1.15422
-0.00032 -0.00073 -0.00206 -0.00279 1.00327
0.00014 0.00066 -0.00036 0.00030 3.08260
-0.00002 -0.00151 -0.00298 -0.00448 0.85563
-0.00007 0.00035 -0.00156 -0.00121 3.01312
0.00038 0.00174 0.00014 0.00187 -1.19074
-0.00021 -0.00637 -0.00343 -0.00980 1.03707
-0.00001 -0.00548 -0.00336 -0.00884 3.13152
-0.00010 -0.00586 -0.00357 -0.00943 -1.06018
-0.00004 -0.00488 -0.00355 -0.00843 -3.06399
0.00016 -0.00400 -0.00348 -0.00747 -0.96954
0.00007 -0.00438 -0.00368 -0.00806 1.12194
-0.00040 -0.00549 -0.00245 -0.00795 -0.98941
-0.00020 -0.00460 -0.00238 -0.00698 1.10504
-0.00030 -0.00498 -0.00259 -0.00757 -3.08666
-0.00077 -0.01536 -0.03946 -0.05479 -1.59350
-0.00087 -0.02355 -0.04312 -0.06667 1.49824
-0.00093 -0.01282 -0.03619 -0.04900 2.58346
-0.00104 -0.02101 -0.03985 -0.06089 -0.60799
-0.00086 -0.01288 -0.03839 -0.05125 0.48023
-0.00097 -0.02107 -0.04205 -0.06314 -2.71122
0.00104 0.01185 0.01379 0.02559 -3.09160
0.00091 0.00414 0.01031 0.01450 0.00268
Item
Value
Threshold Converged?
Maximum Force
0.005994
0.000450
NO
RMS
Force
0.001259
0.000300
NO
Maximum Displacement
0.104821
0.001800
NO
RMS
Displacement
0.030988
0.001200
NO
Predicted change in Energy=-2.989389D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.053076 -0.126686 -0.152246
2
1
0
0.086254 -0.066937
0.866714
3
1
0
1.012974 -0.297155 -0.456364
4
6
0
-0.785168 -1.278333 -0.525378
5
1
0
-0.342129 -2.242806 -0.228013
6
6
0
-2.172062 -1.126595
0.075674
7
1
0
-2.625294 -0.206021 -0.291770
8
1
0
-2.811625 -1.968681 -0.199879
9
1
0
-2.107083 -1.088366
1.168035
10
6
0
-0.858620 -1.254488 -2.036632
11
8
0
-1.696233 -0.701716 -2.725226
12
8
0
0.211263 -1.907495 -2.555726
13
1
0
0.123682 -1.812615 -3.526601

--------------------------------------------------------------------Distance matrix (angstroms):


1
2
3
4
5
1 N
0.000000
2 H
1.021249 0.000000
3 H
1.021251 1.631669 0.000000
4 C
1.472471 2.040778 2.049582 0.000000
5 H
2.154041 2.473125 2.382017 1.102233 0.000000
6 C
2.450103 2.616985 3.333990 1.519133 2.164904
7 H
2.683174 2.951935 3.643129 2.142543 3.060295
8 H
3.406130 3.626562 4.181787 2.165424 2.484824
9 H
2.708183 2.438204 3.605474 2.156663 2.529179
10 C
2.377822 3.276046 2.629942 1.513226 2.124768
11 O
3.164011 4.059831 3.556853 2.449869 3.231815
12 O
2.995500 3.887978 2.764644 2.347558 2.415972
13 H
3.772747 4.727580 3.537487 3.181007 3.358977
6
7
8
9
10
6 C
0.000000
7 H
1.089904 0.000000
8 H
1.092739 1.774862 0.000000
9 H
1.094960 1.782724 1.772717 0.000000
10 C
2.490646 2.695359 2.774520 3.443275 0.000000
11 O
2.872625 2.651524 3.037544 3.933926 1.217092
12 O
3.635148 4.008312 3.832963 4.462297 1.356660
13 H
4.326367 4.538959 4.439309 5.247901 1.869875
11
12
13
11 O
0.000000
12 O
2.263000 0.000000
13 H
2.277804 0.979424 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.030232
1.213137 -0.656101
2
1
0
-1.995347
1.497411 -0.480913
3
1
0
-0.464167
2.056715 -0.551702
4
6
0
-0.637364
0.235612
0.372621
5
1
0
-0.594405
0.673544
1.383209
6
6
0
-1.586854 -0.950034
0.350809
7
1
0
-1.556707 -1.417779 -0.633160
8
1
0
-1.303744 -1.691240
1.102167
9
1
0
-2.608413 -0.618515
0.564001
10
6
0
0.763255 -0.202093
0.003115
11
8
0
1.079825 -1.144137 -0.699486
12
8
0
1.665492
0.663906
0.528987
13
1
0
2.537659
0.348840
0.213819
--------------------------------------------------------------------Rotational constants (GHZ):
5.1161612
3.0161635
2.3534610
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.

104 basis functions,

196 primitive gaussians,

104 cartesian basis functio

ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.2563657024 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.857259061
A.U. after 12 cycles
Convg =
0.9078D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42245728 words.
Actual
scratch disk usage=
39168608 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3637236572D-01 E2=
-0.1188438408D+00
alpha-beta T2 =
0.2036302663D+00 E2=
-0.6701290087D+00
beta-beta T2 =
0.3637236572D-01 E2=
-0.1188438408D+00
ANorm=
0.1129767674D+01
E2 =
-0.9078166903D+00 EUMP2 =
-0.32276507575143D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001230753 -0.000218133
0.001402263
2
1
-0.000253211
0.000179521 -0.000975525
3
1
-0.000898443 -0.000058308 -0.000095682
4
6
-0.002188733
0.000724317
0.002948299
5
1
-0.001636211
0.000246776 -0.000598037
6
6
0.000945324
0.000344886
0.000836185
7
1
-0.000158999
0.000716845
0.000162311
8
1
0.000184805 -0.000184449 -0.000210937
9
1
-0.000190447
0.000013857 -0.000380505
10
6
-0.000938613
0.002319956
0.001761440
11
8
-0.001095356 -0.001910238
0.001175381
12
8
0.003730216 -0.002189012 -0.004694938
13
1
0.001268914
0.000013982 -0.001330255
------------------------------------------------------------------Cartesian Forces: Max
0.004694938 RMS
0.001474535
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.007294705 RMS
0.001508428
Search for a local minimum.
Step number 25 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 19 20 22 21 23
24 25
Trust test= 9.86D-01 RLast= 1.48D-01 DXMaxT set to 1.41D-01
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.478
Quartic linear search produced a step of 0.95511.
Iteration 1 RMS(Cart)= 0.02960663 RMS(Int)= 0.00048687
Iteration 2 RMS(Cart)= 0.00074668 RMS(Int)= 0.00001524
Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001524
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92988 -0.00097 0.00070 0.00000 0.00070 1.93058
R2
1.92988 -0.00081 0.00066 0.00000 0.00066 1.93054
R3
2.78257 0.00005 0.00159 0.00000 0.00159 2.78415
R4
2.08292 -0.00103 0.00062 0.00000 0.00062 2.08354
R5
2.87074 -0.00046 -0.00099 0.00000 -0.00099 2.86976

R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.85958
2.05962
2.06498
2.06917
2.29997
2.56372
1.85084
1.85079
1.89346
1.90611
1.96837
1.91914
1.84251
1.92583
1.87835
1.92757
1.90776
1.93649
1.92200
1.89916
1.90871
1.88936
2.22131
1.91374
2.14702
1.83604
-1.15422
1.00327
3.08260
0.85563
3.01312
-1.19074
1.03707
3.13152
-1.06018
-3.06399
-0.96954
1.12194
-0.98941
1.10504
-3.08666
-1.59350
1.49824
2.58346
-0.60799
0.48023
-2.71122
-3.09160
0.00268

0.00291 -0.00196 0.00000 -0.00196 2.85762


0.00062 -0.00043 0.00000 -0.00043 2.05919
0.00009 -0.00030 0.00000 -0.00030 2.06468
-0.00039 0.00005 0.00000 0.00005 2.06923
-0.00078 -0.00152 0.00000 -0.00152 2.29845
0.00729 -0.00143 0.00000 -0.00143 2.56228
0.00121 -0.00064 0.00000 -0.00064 1.85020
0.00028 0.00117 0.00000 0.00117 1.85197
0.00024 0.00034 0.00000 0.00034 1.89380
-0.00052 -0.00013 0.00000 -0.00013 1.90597
0.00047 -0.00172 0.00000 -0.00174 1.96663
-0.00068 0.00380 0.00000 0.00381 1.92295
0.00022 -0.00480 0.00000 -0.00482 1.83769
-0.00008 0.00117 0.00000 0.00118 1.92700
-0.00053 -0.00180 0.00000 -0.00182 1.87653
0.00064 0.00311 0.00000 0.00313 1.93069
0.00016 0.00302 0.00000 0.00302 1.91078
-0.00050 -0.00045 0.00000 -0.00045 1.93604
0.00027 -0.00164 0.00000 -0.00164 1.92036
0.00024 -0.00060 0.00000 -0.00060 1.89856
-0.00026 -0.00101 0.00000 -0.00101 1.90770
0.00009 0.00064 0.00000 0.00063 1.89000
-0.00355 0.00675 0.00000 0.00671 2.22802
0.00510 -0.00711 0.00000 -0.00715 1.90659
-0.00154 -0.00008 0.00000 -0.00012 2.14690
0.00228 0.00074 0.00000 0.00074 1.83677
-0.00011 -0.00579 0.00000 -0.00578 -1.16001
-0.00038 -0.00266 0.00000 -0.00266 1.00062
0.00014 0.00028 0.00000 0.00027 3.08287
0.00008 -0.00428 0.00000 -0.00428 0.85135
-0.00020 -0.00116 0.00000 -0.00115 3.01197
0.00033 0.00179 0.00000 0.00178 -1.18896
-0.00008 -0.00936 0.00000 -0.00936 1.02771
0.00000 -0.00844 0.00000 -0.00844 3.12308
-0.00003 -0.00900 0.00000 -0.00900 -1.06918
-0.00002 -0.00805 0.00000 -0.00805 -3.07205
0.00007 -0.00713 0.00000 -0.00713 -0.97668
0.00003 -0.00770 0.00000 -0.00769 1.11425
-0.00032 -0.00759 0.00000 -0.00760 -0.99701
-0.00024 -0.00667 0.00000 -0.00667 1.09837
-0.00027 -0.00723 0.00000 -0.00724 -3.09389
-0.00090 -0.05233 0.00000 -0.05230 -1.64580
-0.00052 -0.06368 0.00000 -0.06368 1.43456
-0.00130 -0.04680 0.00000 -0.04679 2.53667
-0.00092 -0.05815 0.00000 -0.05817 -0.66617
-0.00125 -0.04895 0.00000 -0.04894 0.43129
-0.00087 -0.06030 0.00000 -0.06032 -2.77154
0.00044 0.02444 0.00000 0.02439 -3.06721
0.00071 0.01385 0.00000 0.01390 0.01657
Item
Value
Threshold Converged?
Maximum Force
0.007295
0.000450
NO
RMS
Force
0.001508
0.000300
NO
Maximum Displacement
0.103668
0.001800
NO
RMS
Displacement
0.029608
0.001200
NO
Predicted change in Energy=-2.424578D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)

Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.058919 -0.139116 -0.166761
2
1
0
0.097387 -0.069506
0.851759
3
1
0
1.015482 -0.323114 -0.474650
4
6
0
-0.794521 -1.285311 -0.525262
5
1
0
-0.356885 -2.251629 -0.224687
6
6
0
-2.177017 -1.118724
0.080652
7
1
0
-2.623630 -0.193317 -0.282050
8
1
0
-2.826345 -1.953627 -0.193291
9
1
0
-2.105976 -1.082634
1.172738
10
6
0
-0.869556 -1.269718 -2.035507
11
8
0
-1.724722 -0.756575 -2.731733
12
8
0
0.235245 -1.869191 -2.543956
13
1
0
0.160655 -1.765434 -3.514664
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.021620 0.000000
3 H
1.021599 1.632966 0.000000
4 C
1.473311 2.042026 2.050487 0.000000
5 H
2.153824 2.475229 2.380135 1.102561 0.000000
6 C
2.453621 2.620760 3.336676 1.518611 2.165545
7 H
2.685572 2.950388 3.646516 2.144118 3.062364
8 H
3.408504 3.631839 4.182986 2.164523 2.487574
9 H
2.715005 2.446276 3.610299 2.155039 2.525601
10 C
2.373297 3.272887 2.624062 1.512188 2.122745
11 O
3.184606 4.078426 3.576455 2.452213 3.223576
12 O
2.945387 3.845615 2.698361 2.340183 2.424022
13 H
3.723401 4.684637 3.471700 3.174808 3.365736
6
7
8
9
10
6 C
0.000000
7 H
1.089677 0.000000
8 H
1.092581 1.774165 0.000000
9 H
1.094989 1.781925 1.773018 0.000000
10 C
2.492064 2.703706 2.773178 3.443337 0.000000
11 O
2.871451 2.669502 3.014995 3.936567 1.216288
12 O
3.642907 4.012224 3.860840 4.462488 1.355903
13 H
4.336962 4.546822 4.470918 5.251244 1.869485
11
12
13
11 O
0.000000
12 O
2.261559 0.000000
13 H
2.277153 0.979083 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.999669
1.231872 -0.646224
2
1
0
-1.963347
1.528836 -0.482380
3
1
0
-0.421124
2.064306 -0.519723
4
6
0
-0.638855
0.231410
0.373352
5
1
0
-0.600586
0.655580
1.390336

6
6
0
-1.605204 -0.939011
0.323750
7
1
0
-1.578559 -1.390480 -0.667643
8
1
0
-1.337539 -1.697671
1.063023
9
1
0
-2.622459 -0.594765
0.537500
10
6
0
0.759910 -0.217269
0.014388
11
8
0
1.082439 -1.177772 -0.658490
12
8
0
1.654955
0.676578
0.502656
13
1
0
2.527044
0.369863
0.180181
--------------------------------------------------------------------Rotational constants (GHZ):
5.1070159
3.0605786
2.3390306
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4483632204 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.857648888
A.U. after 12 cycles
Convg =
0.8644D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42245728 words.
Actual
scratch disk usage=
39168608 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):

alpha-alpha T2 =
0.3635219188D-01 E2=
-0.1188268870D+00
alpha-beta T2 =
0.2035159372D+00 E2=
-0.6700076039D+00
beta-beta T2 =
0.3635219188D-01 E2=
-0.1188268870D+00
ANorm=
0.1129699217D+01
E2 =
-0.9076613779D+00 EUMP2 =
-0.32276531026597D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 6.96D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001092358 -0.000386392
0.001833238
2
1
-0.000269806
0.000145020 -0.001292425
3
1
-0.001372173 -0.000101748 -0.000016026
4
6
-0.002443792
0.000718542
0.002907839
5
1
-0.001887622
0.000273833 -0.000450416
6
6
0.001268518
0.000261100
0.001359498
7
1
-0.000092948
0.000862416 -0.000058163
8
1
0.000182826 -0.000221430 -0.000207226
9
1
-0.000360339
0.000010757 -0.000352454
10
6
0.000298053
0.002698034
0.002337176
11
8
-0.002294249 -0.001607087
0.000896631
12
8
0.004766495 -0.002336076 -0.005347496
13
1
0.001112679 -0.000316969 -0.001610176
------------------------------------------------------------------Cartesian Forces: Max
0.005347496 RMS
0.001709636
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.008572418 RMS
0.001808439
Search for a local minimum.
Step number 26 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 22 21 23 24 25

26
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.500
Quartic linear search produced a step of 1.00000.
Iteration 1 RMS(Cart)= 0.02961617 RMS(Int)= 0.00048937
Iteration 2 RMS(Cart)= 0.00075476 RMS(Int)= 0.00001499
Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001499
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.93058 -0.00129 0.00070 0.00000 0.00070
R2
1.93054 -0.00126 0.00066 0.00000 0.00066
R3
2.78415 -0.00046 0.00159 0.00000 0.00159
R4
2.08354 -0.00111 0.00062 0.00000 0.00062
R5
2.86976 -0.00051 -0.00099 0.00000 -0.00099
R6
2.85762 0.00351 -0.00196 0.00000 -0.00196
R7
2.05919 0.00079 -0.00043 0.00000 -0.00043
R8
2.06468 0.00011 -0.00030 0.00000 -0.00030
R9
2.06923 -0.00037 0.00005 0.00000 0.00005
R10
2.29845 0.00042 -0.00152 0.00000 -0.00152
R11
2.56228 0.00857 -0.00143 0.00000 -0.00143
R12
1.85020 0.00148 -0.00064 0.00000 -0.00064
A1
1.85197 0.00035 0.00117 0.00000 0.00117
A2
1.89380 0.00027 0.00034 0.00000 0.00034
A3
1.90597 -0.00079 -0.00013 0.00000 -0.00013
A4
1.96663 0.00061 -0.00174 0.00000 -0.00177
A5
1.92295 -0.00106 0.00381 0.00000 0.00382
A6
1.83769 0.00045 -0.00482 0.00000 -0.00484
A7
1.92700 -0.00012 0.00118 0.00000 0.00118
A8
1.87653 -0.00053 -0.00182 0.00000 -0.00184
A9
1.93069 0.00071 0.00313 0.00000 0.00314
A10
1.91078 -0.00017 0.00302 0.00000 0.00302
A11
1.93604 -0.00053 -0.00045 0.00000 -0.00045
A12
1.92036 0.00058 -0.00164 0.00000 -0.00164
A13
1.89856 0.00034 -0.00060 0.00000 -0.00060
A14
1.90770 -0.00022 -0.00101 0.00000 -0.00100
A15
1.89000 -0.00001 0.00063 0.00000 0.00063
A16
2.22802 -0.00468 0.00671 0.00000 0.00667
A17
1.90659 0.00631 -0.00715 0.00000 -0.00719
A18
2.14690 -0.00158 -0.00012 0.00000 -0.00015
A19
1.83677 0.00242 0.00074 0.00000 0.00074
D1
-1.16001 0.00006 -0.00578 0.00000 -0.00577
D2
1.00062 -0.00045 -0.00266 0.00000 -0.00265
D3
3.08287 0.00010 0.00027 0.00000 0.00026
D4
0.85135 0.00021 -0.00428 0.00000 -0.00427
D5
3.01197 -0.00030 -0.00115 0.00000 -0.00115
D6
-1.18896 0.00025 0.00178 0.00000 0.00176
D7
1.02771 0.00006 -0.00936 0.00000 -0.00936
D8
3.12308 0.00004 -0.00844 0.00000 -0.00844
D9
-1.06918 0.00007 -0.00900 0.00000 -0.00900
D10
-3.07205 0.00000 -0.00805 0.00000 -0.00805
D11
-0.97668 -0.00002 -0.00713 0.00000 -0.00713
D12
1.11425 0.00001 -0.00769 0.00000 -0.00769
D13
-0.99701 -0.00028 -0.00760 0.00000 -0.00760
D14
1.09837 -0.00030 -0.00667 0.00000 -0.00668
D15
-3.09389 -0.00027 -0.00724 0.00000 -0.00724
D16
-1.64580 -0.00099 -0.05230 0.00000 -0.05228
D17
1.43456 -0.00007 -0.06368 0.00000 -0.06369
D18
2.53667 -0.00168 -0.04679 0.00000 -0.04679
D19
-0.66617 -0.00075 -0.05817 0.00000 -0.05820
D20
0.43129 -0.00162 -0.04894 0.00000 -0.04893

New X
1.93128
1.93120
2.78574
2.08416
2.86877
2.85566
2.05876
2.06438
2.06928
2.29693
2.56085
1.84955
1.85314
1.89414
1.90584
1.96486
1.92677
1.83286
1.92818
1.87469
1.93383
1.91381
1.93559
1.91872
1.89795
1.90670
1.89063
2.23469
1.89940
2.14675
1.83751
-1.16578
0.99796
3.08313
0.84708
3.01082
-1.18720
1.01835
3.11464
-1.07818
-3.08010
-0.98381
1.10656
-1.00461
1.09169
-3.10113
-1.69808
1.37087
2.48988
-0.72436
0.38237

D21
D22
D23

-2.77154 -0.00069 -0.06032 0.00000 -0.06033 -2.83187


-3.06721 -0.00019 0.02439 0.00000 0.02435 -3.04286
0.01657 0.00053 0.01390 0.00000 0.01394 0.03052
Item
Value
Threshold Converged?
Maximum Force
0.008572
0.000450
NO
RMS
Force
0.001808
0.000300
NO
Maximum Displacement
0.106926
0.001800
NO
RMS
Displacement
0.029617
0.001200
NO
Predicted change in Energy=-1.764780D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.064813 -0.151824 -0.181355
2
1
0
0.108346 -0.071959
0.836581
3
1
0
1.017982 -0.349438 -0.492470
4
6
0
-0.803520 -1.292455 -0.524984
5
1
0
-0.371347 -2.260416 -0.220609
6
6
0
-2.181697 -1.110838
0.085128
7
1
0
-2.621484 -0.180831 -0.273443
8
1
0
-2.840571 -1.938594 -0.187074
9
1
0
-2.105084 -1.076483
1.176921
10
6
0
-0.879661 -1.285788 -2.034199
11
8
0
-1.750610 -0.813157 -2.738097
12
8
0
0.257320 -1.829874 -2.531858
13
1
0
0.194549 -1.716238 -3.501952
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.021992 0.000000
3 H
1.021947 1.634262 0.000000
4 C
1.474152 2.043274 2.051392 0.000000
5 H
2.153587 2.477317 2.378231 1.102890 0.000000
6 C
2.457139 2.624547 3.339356 1.518089 2.166188
7 H
2.688032 2.948894 3.649947 2.145687 3.064405
8 H
3.410841 3.637073 4.184150 2.163621 2.490333
9 H
2.721831 2.454419 3.615108 2.153415 2.522029
10 C
2.368742 3.269697 2.618154 1.511150 2.120705
11 O
3.204692 4.096756 3.594854 2.454501 3.214757
12 O
2.894439 3.802478 2.632375 2.332755 2.433610
13 H
3.672954 4.640469 3.406342 3.168292 3.373956
6
7
8
9
10
6 C
0.000000
7 H
1.089449 0.000000
8 H
1.092423 1.773468 0.000000
9 H
1.095017 1.781128 1.773318 0.000000
10 C
2.493482 2.712037 2.771858 3.443366 0.000000
11 O
2.871419 2.689382 2.993717 3.939843 1.215485
12 O
3.648895 4.013390 3.886742 4.461345 1.355145
13 H
4.345135 4.550911 4.499979 5.252567 1.869094
11
12
13
11 O
0.000000
12 O
2.260095 0.000000
13 H
2.276548 0.978742 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]

Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.969502
1.250457 -0.633797
2
1
0
-1.931555
1.559515 -0.480815
3
1
0
-0.379513
2.071340 -0.483997
4
6
0
-0.640522
0.226578
0.374452
5
1
0
-0.607599
0.635581
1.398170
6
6
0
-1.622427 -0.928499
0.295379
7
1
0
-1.598486 -1.362011 -0.703817
8
1
0
-1.369940 -1.705018
1.021089
9
1
0
-2.635488 -0.572708
0.510286
10
6
0
0.756497 -0.231836
0.025501
11
8
0
1.085178 -1.208834 -0.618587
12
8
0
1.643895
0.687967
0.475950
13
1
0
2.515226
0.389582
0.144764
--------------------------------------------------------------------Rotational constants (GHZ):
5.0981070
3.1055820
2.3257549
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.6560795350 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.857955795
A.U. after 13 cycles

Convg =
0.3824D-08
-V/T = 2.0027
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3633350957D-01 E2=
-0.1188137972D+00
alpha-beta T2 =
0.2034053274D+00 E2=
-0.6698934114D+00
beta-beta T2 =
0.3633350957D-01 E2=
-0.1188137972D+00
ANorm=
0.1129633722D+01
E2 =
-0.9075210059D+00 EUMP2 =
-0.32276547680118D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 2.87D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000930010 -0.000537609
0.002349223
2
1
-0.000309458
0.000107324 -0.001600161
3
1
-0.001883086 -0.000109699
0.000069890
4
6
-0.002545958
0.000659817
0.002845655
5
1
-0.002135138
0.000283579 -0.000282642
6
6
0.001559661
0.000131159
0.001866821
7
1
-0.000019385
0.001023011 -0.000276208
8
1
0.000178440 -0.000262465 -0.000203300
9
1
-0.000531067
0.000012071 -0.000328542

10
6
0.001501842
0.003278818
0.002912634
11
8
-0.003530811 -0.001409069
0.000592955
12
8
0.005797276 -0.002498858 -0.006047289
13
1
0.000987673 -0.000678081 -0.001899036
------------------------------------------------------------------Cartesian Forces: Max
0.006047289 RMS
0.002012685
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.009886351 RMS
0.002161207
Search for a local minimum.
Step number 27 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 23 24 25 26 27
Maximum step size ( 0.141) exceeded in linear search.
-- Step size scaled by 0.903
Quartic linear search produced a step of 1.00000.
Iteration 1 RMS(Cart)= 0.02962339 RMS(Int)= 0.00049196
Iteration 2 RMS(Cart)= 0.00076316 RMS(Int)= 0.00001508
Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001508
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.93128 -0.00160 0.00070 0.00000 0.00070 1.93199
R2
1.93120 -0.00176 0.00066 0.00000 0.00066 1.93186
R3
2.78574 -0.00097 0.00159 0.00000 0.00159 2.78733
R4
2.08416 -0.00116 0.00062 0.00000 0.00062 2.08478
R5
2.86877 -0.00054 -0.00099 0.00000 -0.00099 2.86779
R6
2.85566 0.00419 -0.00196 0.00000 -0.00196 2.85370
R7
2.05876 0.00097 -0.00043 0.00000 -0.00043 2.05833
R8
2.06438 0.00014 -0.00030 0.00000 -0.00030 2.06408
R9
2.06928 -0.00036 0.00005 0.00000 0.00005 2.06934
R10
2.29693 0.00164 -0.00152 0.00000 -0.00152 2.29542
R11
2.56085 0.00989 -0.00143 0.00000 -0.00143 2.55942
R12
1.84955 0.00174 -0.00064 0.00000 -0.00064 1.84891
A1
1.85314 0.00044 0.00117 0.00000 0.00117 1.85431
A2
1.89414 0.00027 0.00034 0.00000 0.00034 1.89447
A3
1.90584 -0.00103 -0.00013 0.00000 -0.00013 1.90571
A4
1.96486 0.00077 -0.00177 0.00000 -0.00179 1.96306
A5
1.92677 -0.00151 0.00382 0.00000 0.00383 1.93059
A6
1.83286 0.00082 -0.00484 0.00000 -0.00486 1.82800
A7
1.92818 -0.00015 0.00118 0.00000 0.00118 1.92936
A8
1.87469 -0.00053 -0.00184 0.00000 -0.00186 1.87283
A9
1.93383 0.00069 0.00314 0.00000 0.00315 1.93698
A10
1.91381 -0.00051 0.00302 0.00000 0.00302 1.91683
A11
1.93559 -0.00055 -0.00045 0.00000 -0.00045 1.93513
A12
1.91872 0.00090 -0.00164 0.00000 -0.00164 1.91709
A13
1.89795 0.00045 -0.00060 0.00000 -0.00061 1.89735
A14
1.90670 -0.00018 -0.00100 0.00000 -0.00100 1.90570
A15
1.89063 -0.00011 0.00063 0.00000 0.00063 1.89126
A16
2.23469 -0.00587 0.00667 0.00000 0.00663 2.24132
A17
1.89940 0.00765 -0.00719 0.00000 -0.00723 1.89217
A18
2.14675 -0.00167 -0.00015 0.00000 -0.00019 2.14656
A19
1.83751 0.00257 0.00074 0.00000 0.00074 1.83825
D1
-1.16578 0.00026 -0.00577 0.00000 -0.00576 -1.17154
D2
0.99796 -0.00050 -0.00265 0.00000 -0.00265 0.99531
D3
3.08313 0.00001 0.00026 0.00000 0.00025 3.08337
D4
0.84708 0.00038 -0.00427 0.00000 -0.00426 0.84282
D5
3.01082 -0.00038 -0.00115 0.00000 -0.00114 3.00968
D6
-1.18720 0.00013 0.00176 0.00000 0.00175 -1.18545

D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.01835
3.11464
-1.07818
-3.08010
-0.98381
1.10656
-1.00461
1.09169
-3.10113
-1.69808
1.37087
2.48988
-0.72436
0.38237
-2.83187
-3.04286
0.03052

0.00022 -0.00936 0.00000 -0.00936 1.00899


0.00010 -0.00844 0.00000 -0.00843 3.10621
0.00019 -0.00900 0.00000 -0.00899 -1.08717
0.00003 -0.00805 0.00000 -0.00805 -3.08816
-0.00010 -0.00713 0.00000 -0.00713 -0.99094
0.00000 -0.00769 0.00000 -0.00769 1.09887
-0.00029 -0.00760 0.00000 -0.00760 -1.01221
-0.00041 -0.00668 0.00000 -0.00668 1.08501
-0.00031 -0.00724 0.00000 -0.00724 -3.10837
-0.00104 -0.05228 0.00000 -0.05225 -1.75033
0.00054 -0.06369 0.00000 -0.06369 1.30718
-0.00210 -0.04679 0.00000 -0.04678 2.44310
-0.00052 -0.05820 0.00000 -0.05822 -0.78258
-0.00200 -0.04893 0.00000 -0.04892 0.33345
-0.00042 -0.06033 0.00000 -0.06035 -2.89223
-0.00088 0.02435 0.00000 0.02430 -3.01856
0.00036 0.01394 0.00000 0.01399 0.04450
Item
Value
Threshold Converged?
Maximum Force
0.009886
0.000450
NO
RMS
Force
0.002161
0.000300
NO
Maximum Displacement
0.109961
0.001800
NO
RMS
Displacement
0.029623
0.001200
NO
Predicted change in Energy=-8.360058D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.070781 -0.164802 -0.195966
2
1
0
0.119134 -0.074311
0.821235
3
1
0
1.020510 -0.376110 -0.509736
4
6
0
-0.812139 -1.299743 -0.524541
5
1
0
-0.385491 -2.269143 -0.215793
6
6
0
-2.186095 -1.102932
0.089070
7
1
0
-2.618858 -0.168551 -0.265968
8
1
0
-2.854287 -1.923578 -0.181305
9
1
0
-2.104420 -1.069925
1.180567
10
6
0
-0.888889 -1.302647 -2.032698
11
8
0
-1.773818 -0.871346 -2.744268
12
8
0
0.277419 -1.789615 -2.519480
13
1
0
0.225188 -1.665189 -3.488529
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.022363 0.000000
3 H
1.022295 1.635557 0.000000
4 C
1.474992 2.044522 2.052297 0.000000
5 H
2.153329 2.479388 2.376303 1.103218 0.000000
6 C
2.460655 2.628347 3.342029 1.517567 2.166833
7 H
2.690552 2.947455 3.653423 2.147251 3.066420
8 H
3.413141 3.642267 4.185281 2.162718 2.493102
9 H
2.728661 2.462632 3.619902 2.151790 2.518464
10 C
2.364158 3.266475 2.612219 1.510112 2.118648
11 O
3.224219 4.114771 3.612015 2.456733 3.205382
12 O
2.842785 3.758683 2.566953 2.325272 2.444662
13 H
3.621598 4.595238 3.341777 3.161459 3.383562
6
7
8
9
10

6
7
8
9
10
11
12
13

C
H
H
H
C
O
O
H

0.000000
1.089221 0.000000
1.092265 1.772770 0.000000
1.095046 1.780332 1.773617 0.000000
2.494901 2.720350 2.770560 3.443363 0.000000
2.872526 2.711086 2.973783 3.943736 1.214681
3.653076 4.011805 3.910574 4.458862 1.354388
4.350820 4.551200 4.526330 5.251844 1.868702
11
12
13
11 O
0.000000
12 O
2.258610 0.000000
13 H
2.275991 0.978400 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.939908
1.268640 -0.619085
2
1
0
-1.900191
1.589187 -0.476495
3
1
0
-0.339578
2.077598 -0.445086
4
6
0
-0.642365
0.221172
0.375842
5
1
0
-0.615430
0.613862
1.406453
6
6
0
-1.638436 -0.918473
0.266026
7
1
0
-1.616410 -1.332613 -0.741151
8
1
0
-1.400727 -1.713003
0.976841
9
1
0
-2.647472 -0.552349
0.482648
10
6
0
0.753063 -0.245753
0.036432
11
8
0
1.088188 -1.237524 -0.579630
12
8
0
1.632243
0.698387
0.448753
13
1
0
2.502134
0.408261
0.107600
--------------------------------------------------------------------Rotational constants (GHZ):
5.0894102
3.1510213
2.3136584
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.8798320185 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858147878
A.U. after 12 cycles
Convg =
0.8263D-08
-V/T = 2.0027
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3631674366D-01 E2=
-0.1188055910D+00
alpha-beta T2 =
0.2032995430D+00 E2=
-0.6697890265D+00
beta-beta T2 =
0.3631674366D-01 E2=
-0.1188055910D+00
ANorm=
0.1129572056D+01
E2 =
-0.9074002086D+00 EUMP2 =
-0.32276554808614D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.84D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000737927 -0.000651462
0.002977968
2
1
-0.000371353
0.000064041 -0.001893226
3
1
-0.002432419 -0.000075757
0.000169130
4
6
-0.002476379
0.000547027
0.002767776
5
1
-0.002379949
0.000278642 -0.000093560
6
6
0.001816983 -0.000043601
0.002359714
7
1
0.000063805
0.001196880 -0.000494091
8
1
0.000170907 -0.000308548 -0.000198419
9
1
-0.000702718
0.000017615 -0.000309246
10
6
0.002660634
0.004059133
0.003477501
11
8
-0.004797802 -0.001317028
0.000263388
12
8
0.006814365 -0.002698133 -0.006827602
13
1
0.000895998 -0.001068808 -0.002199333
------------------------------------------------------------------Cartesian Forces: Max
0.006827602 RMS
0.002365611
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.011238418 RMS
0.002570323
Search for a local minimum.
Step number 28 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 24 25 26 27 28
Eigenvalues --0.00000 0.00211 0.00278 0.02826 0.03828
Eigenvalues --0.04631 0.05117 0.05249 0.05632 0.05643
Eigenvalues --0.07014 0.14565 0.15625 0.15901 0.16132
Eigenvalues --0.16268 0.16602 0.17040 0.17506 0.19923
Eigenvalues --0.26154 0.29812 0.31467 0.35790 0.37188
Eigenvalues --0.37248 0.37336 0.39542 0.42703 0.47876
Eigenvalues --0.49081 0.55955 0.685561000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-3.85533650D-03.
Quartic linear search produced a step of 0.10108.
Maximum step size ( 0.141) exceeded in Quadratic search.
-- Step size scaled by 0.187
Iteration 1 RMS(Cart)= 0.02742808 RMS(Int)= 0.00060482
Iteration 2 RMS(Cart)= 0.00066932 RMS(Int)= 0.00001538
Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001537
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.93199 -0.00190 0.00007 -0.00052 -0.00045 1.93153
R2
1.93186 -0.00230 0.00007 -0.00076 -0.00069 1.93117
R3
2.78733 -0.00147 0.00016 0.00051 0.00067 2.78800
R4
2.08478 -0.00119 0.00006 -0.00205 -0.00199 2.08279
R5
2.86779 -0.00056 -0.00010 -0.00443 -0.00453 2.86326
R6
2.85370 0.00500 -0.00020 0.00736 0.00716 2.86086
R7
2.05833 0.00116 -0.00004 -0.00016 -0.00021 2.05812
R8
2.06408 0.00018 -0.00003 -0.00010 -0.00013 2.06395
R9
2.06934 -0.00036 0.00001 -0.00094 -0.00094 2.06840
R10
2.29542 0.00287 -0.00015 0.00654 0.00639 2.30180
R11
2.55942 0.01124 -0.00014 0.00502 0.00487 2.56430

R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.84891
1.85431
1.89447
1.90571
1.96306
1.93059
1.82800
1.92936
1.87283
1.93698
1.91683
1.93513
1.91709
1.89735
1.90570
1.89126
2.24132
1.89217
2.14656
1.83825
-1.17154
0.99531
3.08337
0.84282
3.00968
-1.18545
1.00899
3.10621
-1.08717
-3.08816
-0.99094
1.09887
-1.01221
1.08501
-3.10837
-1.75033
1.30718
2.44310
-0.78258
0.33345
-2.89223
-3.01856
0.04450

0.00199 -0.00007 0.00004 -0.00002 1.84889


0.00053 0.00012 -0.00171 -0.00159 1.85272
0.00026 0.00003 0.00257 0.00260 1.89708
-0.00124 -0.00001 -0.00579 -0.00580 1.89990
0.00095 -0.00018 -0.00373 -0.00391 1.95915
-0.00206 0.00039 -0.00554 -0.00515 1.92544
0.00138 -0.00049 0.00108 0.00060 1.82860
-0.00014 0.00012 0.00257 0.00266 1.93203
-0.00054 -0.00019 0.00442 0.00422 1.87706
0.00055 0.00032 0.00147 0.00178 1.93876
-0.00086 0.00031 -0.00317 -0.00287 1.91396
-0.00057 -0.00005 -0.00192 -0.00197 1.93316
0.00122 -0.00017 0.00187 0.00171 1.91879
0.00056 -0.00006 -0.00056 -0.00063 1.89672
-0.00013 -0.00010 0.00293 0.00283 1.90853
-0.00021 0.00006 0.00097 0.00103 1.89229
-0.00716 0.00067 -0.01304 -0.01241 2.22891
0.00919 -0.00073 0.01581 0.01504 1.90721
-0.00186 -0.00002 -0.00154 -0.00159 2.14497
0.00272 0.00007 -0.00450 -0.00443 1.83383
0.00049 -0.00058 0.00271 0.00212 -1.16943
-0.00055 -0.00027 -0.00086 -0.00112 0.99419
-0.00016 0.00002 -0.00134 -0.00132 3.08205
0.00060 -0.00043 -0.00103 -0.00147 0.84136
-0.00044 -0.00012 -0.00460 -0.00471 3.00497
-0.00005 0.00018 -0.00508 -0.00490 -1.19035
0.00042 -0.00095 0.01234 0.01139 1.02038
0.00020 -0.00085 0.00835 0.00750 3.11371
0.00036 -0.00091 0.00954 0.00863 -1.07854
0.00006 -0.00081 0.00537 0.00455 -3.08361
-0.00016 -0.00072 0.00138 0.00066 -0.99028
0.00000 -0.00078 0.00258 0.00179 1.10066
-0.00035 -0.00077 0.01349 0.01272 -0.99949
-0.00057 -0.00068 0.00950 0.00883 1.09383
-0.00041 -0.00073 0.01069 0.00996 -3.09841
-0.00103 -0.00528 -0.06167 -0.06693 -1.81726
0.00134 -0.00644 -0.04500 -0.05145 1.25573
-0.00257 -0.00473 -0.06005 -0.06476 2.37833
-0.00021 -0.00588 -0.04338 -0.04928 -0.83186
-0.00238 -0.00494 -0.06686 -0.07179 0.26166
-0.00002 -0.00610 -0.05019 -0.05631 -2.94853
-0.00164 0.00246 -0.01271 -0.01030 -3.02886
0.00021 0.00141 0.00213 0.00360 0.04810
Item
Value
Threshold Converged?
Maximum Force
0.011238
0.000450
NO
RMS
Force
0.002570
0.000300
NO
Maximum Displacement
0.116821
0.001800
NO
RMS
Displacement
0.027418
0.001200
NO
Predicted change in Energy=-6.938137D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.074560 -0.176078 -0.191596
2
1
0
0.119666 -0.079987
0.825001
3
1
0
1.023051 -0.401160 -0.498260
4
6
0
-0.813963 -1.306934 -0.520734

5
1
0
-0.393011 -2.274683 -0.202881
6
6
0
-2.184900 -1.093417
0.088106
7
1
0
-2.609493 -0.161580 -0.282792
8
1
0
-2.857184 -1.913082 -0.174717
9
1
0
-2.105831 -1.047141
1.178815
10
6
0
-0.884883 -1.314634 -2.032953
11
8
0
-1.802211 -0.933165 -2.737699
12
8
0
0.299333 -1.747316 -2.534730
13
1
0
0.223901 -1.628716 -3.502970
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.022124 0.000000
3 H
1.021930 1.634098 0.000000
4 C
1.475344 2.046476 2.048306 0.000000
5 H
2.150091 2.477109 2.366975 1.102165 0.000000
6 C
2.454568 2.623181 3.333766 1.515171 2.165855
7 H
2.685641 2.946552 3.646807 2.142984 3.063394
8 H
3.407725 3.636111 4.176938 2.159141 2.490722
9 H
2.718618 2.452225 3.608293 2.150554 2.519860
10 C
2.368003 3.271295 2.613413 1.513901 2.124334
11 O
3.252397 4.136949 3.644203 2.455864 3.195436
12 O
2.830121 3.755004 2.546196 2.342978 2.488971
13 H
3.619068 4.597908 3.342726 3.174025 3.418836
6
7
8
9
10
6 C
0.000000
7 H
1.089111 0.000000
8 H
1.092196 1.772227 0.000000
9 H
1.094549 1.781625 1.773819 0.000000
10 C
2.497574 2.714200 2.775095 3.446407 0.000000
11 O
2.856100 2.696964 2.939741 3.929918 1.218062
12 O
3.671277 4.005878 3.944710 4.479451 1.356967
13 H
4.357143 4.533228 4.544361 5.261653 1.867886
11
12
13
11 O
0.000000
12 O
2.262858 0.000000
13 H
2.274766 0.978388 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.941443
1.280531 -0.597219
2
1
0
-1.903202
1.596953 -0.457101
3
1
0
-0.345202
2.086288 -0.398238
4
6
0
-0.646600
0.216065
0.380851
5
1
0
-0.630624
0.593427
1.416279
6
6
0
-1.641003 -0.918379
0.239628
7
1
0
-1.600826 -1.316956 -0.773134
8
1
0
-1.412331 -1.723308
0.941549
9
1
0
-2.652767 -0.555831
0.446825
10
6
0
0.755313 -0.243114
0.040717
11
8
0
1.085376 -1.262434 -0.538699

12
8
0
1.642416
0.715190
0.409583
13
1
0
2.506448
0.406240
0.070107
--------------------------------------------------------------------Rotational constants (GHZ):
5.0920426
3.1724290
2.2872399
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.6592219481 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858332522
A.U. after 13 cycles
Convg =
0.5232D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3636413138D-01 E2=
-0.1188490195D+00
alpha-beta T2 =
0.2035626828D+00 E2=
-0.6700854182D+00
beta-beta T2 =
0.3636413138D-01 E2=
-0.1188490195D+00
ANorm=
0.1129730475D+01
E2 =
-0.9077834571D+00 EUMP2 =
-0.32276611597896D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001543911 -0.000880495
0.002159913
2
1
-0.000671599 -0.000145277 -0.001649545
3
1
-0.001901068
0.000568654 -0.000029497
4
6
0.000519013
0.001781377
0.000871539
5
1
-0.002263884 -0.000759122 -0.000346488
6
6
0.000417042 -0.000927399
0.001234519
7
1
-0.000133285
0.001246526 -0.000123842
8
1
-0.000139792 -0.000182641 -0.000044960
9
1
-0.000519123
0.000060745 -0.000125730
10
6
-0.001883369
0.004097155
0.001734711
11
8
-0.000020803 -0.002698897
0.002402826
12
8
0.004022829 -0.001171930 -0.003951678
13
1
0.001030128 -0.000988696 -0.002131766
------------------------------------------------------------------Cartesian Forces: Max
0.004097155 RMS
0.001645699
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.007348140 RMS
0.001662764
Search for a local minimum.
Step number 29 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 25 26 27 28 29
Trust test= 8.19D-01 RLast= 1.53D-01 DXMaxT set to 2.00D-01
Maximum step size ( 0.200) exceeded in linear search.
-- Step size scaled by 0.882
Quartic linear search produced a step of 1.30312.
Iteration 1 RMS(Cart)= 0.03572403 RMS(Int)= 0.00103489

Iteration 2 RMS(Cart)= 0.00113562 RMS(Int)= 0.00004359


Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004357
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004357
Variable
Old X
-DE/DX Delta X Delta X Delta X
(Linear)
(Quad) (Total)
R1
1.93153 -0.00168 -0.00059 0.00000 -0.00059
R2
1.93117 -0.00188 -0.00090 0.00000 -0.00090
R3
2.78800 -0.00086 0.00087 0.00000 0.00087
R4
2.08279 -0.00030 -0.00259 0.00000 -0.00259
R5
2.86326 0.00074 -0.00590 0.00000 -0.00590
R6
2.86086 0.00180 0.00933 0.00000 0.00933
R7
2.05812 0.00116 -0.00027 0.00000 -0.00027
R8
2.06395 0.00023 -0.00017 0.00000 -0.00017
R9
2.06840 -0.00016 -0.00122 0.00000 -0.00122
R10
2.30180 -0.00222 0.00833 0.00000 0.00833
R11
2.56430 0.00735 0.00635 0.00000 0.00635
R12
1.84889 0.00191 -0.00003 0.00000 -0.00003
A1
1.85272 0.00052 -0.00207 0.00000 -0.00207
A2
1.89708 -0.00047 0.00339 0.00000 0.00339
A3
1.89990 0.00002 -0.00756 0.00000 -0.00756
A4
1.95915 0.00096 -0.00510 0.00000 -0.00510
A5
1.92544 -0.00115 -0.00672 0.00000 -0.00672
A6
1.82860 0.00119 0.00078 0.00000 0.00079
A7
1.93203 -0.00037 0.00347 0.00000 0.00340
A8
1.87706 -0.00062 0.00550 0.00000 0.00548
A9
1.93876 0.00008 0.00232 0.00000 0.00230
A10
1.91396 -0.00036 -0.00374 0.00000 -0.00375
A11
1.93316 -0.00003 -0.00257 0.00000 -0.00258
A12
1.91879 0.00075 0.00223 0.00000 0.00223
A13
1.89672 0.00022 -0.00082 0.00000 -0.00084
A14
1.90853 -0.00032 0.00369 0.00000 0.00369
A15
1.89229 -0.00028 0.00134 0.00000 0.00135
A16
2.22891 -0.00412 -0.01617 0.00000 -0.01628
A17
1.90721 0.00535 0.01960 0.00000 0.01950
A18
2.14497 -0.00112 -0.00208 0.00000 -0.00218
A19
1.83383 0.00288 -0.00577 0.00000 -0.00577
D1
-1.16943 0.00021 0.00276 0.00000 0.00273
D2
0.99419 -0.00042 -0.00146 0.00000 -0.00144
D3
3.08205 -0.00022 -0.00172 0.00000 -0.00171
D4
0.84136 0.00059 -0.00191 0.00000 -0.00194
D5
3.00497 -0.00004 -0.00613 0.00000 -0.00612
D6
-1.19035 0.00015 -0.00639 0.00000 -0.00638
D7
1.02038 0.00007 0.01484 0.00000 0.01484
D8
3.11371 0.00009 0.00978 0.00000 0.00979
D9
-1.07854 0.00021 0.01125 0.00000 0.01126
D10
-3.08361 0.00022 0.00593 0.00000 0.00591
D11
-0.99028 0.00025 0.00086 0.00000 0.00086
D12
1.10066 0.00036 0.00234 0.00000 0.00232
D13
-0.99949 -0.00075 0.01657 0.00000 0.01657
D14
1.09383 -0.00072 0.01150 0.00000 0.01152
D15
-3.09841 -0.00060 0.01298 0.00000 0.01299
D16
-1.81726 -0.00085 -0.08722 0.00000 -0.08717
D17
1.25573 0.00091 -0.06704 0.00000 -0.06709
D18
2.37833 -0.00227 -0.08439 0.00000 -0.08434
D19
-0.83186 -0.00051 -0.06421 0.00000 -0.06426
D20
0.26166 -0.00147 -0.09355 0.00000 -0.09352
D21
-2.94853 0.00029 -0.07337 0.00000 -0.07343
D22
-3.02886 -0.00138 -0.01343 0.00000 -0.01358
D23
0.04810 0.00012 0.00469 0.00000 0.00484
Item
Value
Threshold Converged?

New X
1.93095
1.93027
2.78886
2.08020
2.85736
2.87019
2.05785
2.06378
2.06718
2.31013
2.57065
1.84886
1.85066
1.90047
1.89234
1.95405
1.91872
1.82939
1.93543
1.88254
1.94106
1.91021
1.93058
1.92102
1.89588
1.91222
1.89364
2.21263
1.92671
2.14280
1.82806
-1.16669
0.99275
3.08035
0.83941
2.99886
-1.19673
1.03522
3.12350
-1.06728
-3.07770
-0.98942
1.10299
-0.98292
1.10535
-3.08542
-1.90443
1.18865
2.29399
-0.89611
0.16814
-3.02196
-3.04244
0.05294

Maximum Force
0.007348
0.000450
NO
RMS
Force
0.001663
0.000300
NO
Maximum Displacement
0.157316
0.001800
NO
RMS
Displacement
0.035706
0.001200
NO
Predicted change in Energy=-2.968796D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.079560 -0.190590 -0.185280
2
1
0
0.120319 -0.087659
0.830517
3
1
0
1.026174 -0.433419 -0.482475
4
6
0
-0.816191 -1.315896 -0.515910
5
1
0
-0.402821 -2.281532 -0.186640
6
6
0
-2.183040 -1.080948
0.086433
7
1
0
-2.596870 -0.152679 -0.304609
8
1
0
-2.860699 -1.899015 -0.167030
9
1
0
-2.107305 -1.017916
1.175888
10
6
0
-0.879211 -1.329255 -2.033382
11
8
0
-1.834576 -1.016413 -2.728965
12
8
0
0.324325 -1.690237 -2.554619
13
1
0
0.219370 -1.582336 -3.521342
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.021813 0.000000
3 H
1.021454 1.632198 0.000000
4 C
1.475804 2.049019 2.043084 0.000000
5 H
2.145863 2.474138 2.354796 1.100793 0.000000
6 C
2.446615 2.616438 3.322952 1.512050 2.164521
7 H
2.679357 2.945480 3.638255 2.137414 3.059376
8 H
3.400613 3.628026 4.165964 2.154474 2.487543
9 H
2.705481 2.438640 3.593118 2.148942 2.521602
10 C
2.373031 3.277581 2.615020 1.518839 2.131721
11 O
3.288804 4.165826 3.683815 2.454468 3.180230
12 O
2.814714 3.750869 2.523087 2.365849 2.546703
13 H
3.617431 4.602451 3.347486 3.189985 3.463559
6
7
8
9
10
6 C
0.000000
7 H
1.088968 0.000000
8 H
1.092107 1.771503 0.000000
9 H
1.093902 1.783306 1.774082 0.000000
10 C
2.501048 2.706166 2.781041 3.450299 0.000000
11 O
2.837615 2.684144 2.897486 3.914366 1.222468
12 O
3.692325 3.994998 3.986043 4.503501 1.360329
13 H
4.363371 4.508048 4.564923 5.272188 1.866804
11
12
13
11 O
0.000000
12 O
2.268323 0.000000
13 H
2.273065 0.978373 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1

Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.945600
1.295315 -0.566308
2
1
0
-1.909651
1.604836 -0.428813
3
1
0
-0.356145
2.096347 -0.333373
4
6
0
-0.652452
0.207607
0.387081
5
1
0
-0.651154
0.562722
1.429021
6
6
0
-1.642744 -0.920104
0.202999
7
1
0
-1.578522 -1.296119 -0.816972
8
1
0
-1.424614 -1.739537
0.891219
9
1
0
-2.658228 -0.563549
0.398659
10
6
0
0.758519 -0.238708
0.045269
11
8
0
1.085065 -1.290433 -0.485458
12
8
0
1.653306
0.736693
0.359024
13
1
0
2.510609
0.405246
0.023781
--------------------------------------------------------------------Rotational constants (GHZ):
5.0942725
3.1977069
2.2552519
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.3742708640 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858104681
A.U. after 13 cycles
Convg =
0.3903D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06

HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=


1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3642885117D-01 E2=
-0.1189108893D+00
alpha-beta T2 =
0.2039216502D+00 E2=
-0.6704938965D+00
beta-beta T2 =
0.3642885117D-01 E2=
-0.1189108893D+00
ANorm=
0.1129946615D+01
E2 =
-0.9083156751D+00 EUMP2 =
-0.32276642035659D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.002543679 -0.001189212
0.001222737
2
1
-0.001036957 -0.000416852 -0.001323267
3
1
-0.001161711
0.001417660 -0.000284983
4
6
0.004539145
0.003725609 -0.001447922
5
1
-0.002185561 -0.002078872 -0.000658531
6
6
-0.001499204 -0.002099536 -0.000204685
7
1
-0.000408630
0.001355404
0.000365551
8
1
-0.000544152 -0.000003829
0.000155995
9
1
-0.000286826
0.000130827
0.000113152
10
6
-0.007790948
0.003360504 -0.000416919
11
8
0.006249535 -0.003661878
0.004928040
12
8
0.000409580
0.000362674 -0.000358604
13
1
0.001172050 -0.000902498 -0.002090563

------------------------------------------------------------------Cartesian Forces: Max


0.007790948 RMS
0.002413129
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.008625203 RMS
0.001572354
Search for a local minimum.
Step number 30 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 27 28 29 30
Eigenvalues --0.00000 0.00208 0.00315 0.02455 0.03919
Eigenvalues --0.04556 0.05032 0.05326 0.05608 0.05722
Eigenvalues --0.06556 0.14835 0.15797 0.15941 0.16060
Eigenvalues --0.16543 0.16986 0.17408 0.17892 0.20421
Eigenvalues --0.26304 0.29898 0.33267 0.35953 0.37189
Eigenvalues --0.37251 0.37316 0.39876 0.43179 0.47870
Eigenvalues --0.49078 0.55972 0.771421000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.20811043D-03.
Quartic linear search produced a step of 0.13639.
Maximum step size ( 0.200) exceeded in Quadratic search.
-- Step size scaled by 0.261
Iteration 1 RMS(Cart)= 0.03991422 RMS(Int)= 0.00096984
Iteration 2 RMS(Cart)= 0.00145402 RMS(Int)= 0.00000658
Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000653
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.93095 -0.00140 -0.00008 -0.00031 -0.00039 1.93056
R2
1.93027 -0.00133 -0.00012 -0.00035 -0.00047 1.92980
R3
2.78886 -0.00002 0.00012 0.00146 0.00158 2.79044
R4
2.08020 0.00081 -0.00035 0.00018 -0.00017 2.08002
R5
2.85736 0.00255 -0.00080 -0.00022 -0.00102 2.85634
R6
2.87019 -0.00205 0.00127 -0.00168 -0.00041 2.86978
R7
2.05785 0.00118 -0.00004 0.00041 0.00037 2.05823
R8
2.06378 0.00030 -0.00002 -0.00025 -0.00027 2.06351
R9
2.06718 0.00010 -0.00017 -0.00007 -0.00023 2.06694
R10
2.31013 -0.00863 0.00114 -0.00479 -0.00365 2.30648
R11
2.57065 0.00248 0.00087 0.00448 0.00535 2.57600
R12
1.84886 0.00184 0.00000 0.00011 0.00011 1.84897
A1
1.85066 0.00047 -0.00028 0.00503 0.00474 1.85540
A2
1.90047 -0.00140 0.00046 0.00029 0.00075 1.90122
A3
1.89234 0.00170 -0.00103 0.00211 0.00108 1.89342
A4
1.95405 0.00098 -0.00070 0.00321 0.00251 1.95656
A5
1.91872 -0.00003 -0.00092 0.00580 0.00488 1.92359
A6
1.82939 0.00107 0.00011 -0.00189 -0.00179 1.82760
A7
1.93543 -0.00062 0.00046 -0.00258 -0.00212 1.93331
A8
1.88254 -0.00076 0.00075 -0.00737 -0.00663 1.87591
A9
1.94106 -0.00056 0.00031 0.00272 0.00303 1.94409
A10
1.91021 0.00032 -0.00051 0.00387 0.00336 1.91357
A11
1.93058 0.00068 -0.00035 -0.00003 -0.00038 1.93020
A12
1.92102 0.00015 0.00030 -0.00199 -0.00169 1.91933
A13
1.89588 -0.00022 -0.00011 0.00081 0.00069 1.89657
A14
1.91222 -0.00058 0.00050 -0.00345 -0.00294 1.90928
A15
1.89364 -0.00038 0.00018 0.00074 0.00092 1.89456
A16
2.21263 -0.00034 -0.00222 0.00436 0.00212 2.21475
A17
1.92671 0.00076 0.00266 -0.00339 -0.00074 1.92597

A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.14280
1.82806
-1.16669
0.99275
3.08035
0.83941
2.99886
-1.19673
1.03522
3.12350
-1.06728
-3.07770
-0.98942
1.10299
-0.98292
1.10535
-3.08542
-1.90443
1.18865
2.29399
-0.89611
0.16814
-3.02196
-3.04244
0.05294

-0.00038 -0.00030 -0.00133 -0.00164 2.14116


0.00308 -0.00079 0.00652 0.00573 1.83378
-0.00011 0.00037 -0.00370 -0.00333 -1.17003
-0.00025 -0.00020 -0.00053 -0.00073 0.99203
-0.00032 -0.00023 0.00456 0.00433 3.08468
0.00062 -0.00026 0.00352 0.00325 0.84266
0.00048 -0.00083 0.00668 0.00586 3.00471
0.00040 -0.00087 0.01178 0.01091 -1.18582
-0.00036 0.00202 -0.03593 -0.03390 1.00132
0.00000 0.00133 -0.03250 -0.03116 3.09234
0.00006 0.00154 -0.03288 -0.03134 -1.09862
0.00043 0.00081 -0.02951 -0.02871 -3.10641
0.00079 0.00012 -0.02608 -0.02596 -1.01539
0.00085 0.00032 -0.02646 -0.02614 1.07684
-0.00132 0.00226 -0.03873 -0.03648 -1.01940
-0.00096 0.00157 -0.03530 -0.03373 1.07163
-0.00090 0.00177 -0.03568 -0.03391 -3.11933
-0.00063 -0.01189 -0.06713 -0.07901 -1.98344
0.00044 -0.00915 -0.07557 -0.08472 1.10393
-0.00195 -0.01150 -0.06629 -0.07779 2.21620
-0.00088 -0.00876 -0.07473 -0.08350 -0.97962
-0.00033 -0.01275 -0.05994 -0.07269 0.09545
0.00074 -0.01002 -0.06838 -0.07840 -3.10037
-0.00108 -0.00185 0.02917 0.02730 -3.01514
-0.00006 0.00066 0.02132 0.02200 0.07494
Item
Value
Threshold Converged?
Maximum Force
0.008625
0.000450
NO
RMS
Force
0.001572
0.000300
NO
Maximum Displacement
0.185213
0.001800
NO
RMS
Displacement
0.039844
0.001200
NO
Predicted change in Energy=-3.017418D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.087462 -0.202912 -0.198736
2
1
0
0.133328 -0.086954
0.815234
3
1
0
1.029023 -0.457680 -0.501082
4
6
0
-0.823739 -1.321783 -0.512263
5
1
0
-0.421998 -2.289791 -0.175949
6
6
0
-2.187215 -1.069186
0.089224
7
1
0
-2.582350 -0.124979 -0.283101
8
1
0
-2.880185 -1.868752 -0.180724
9
1
0
-2.112464 -1.026883
1.179625
10
6
0
-0.885276 -1.355634 -2.029261
11
8
0
-1.855917 -1.114424 -2.728817
12
8
0
0.343967 -1.636131 -2.547417
13
1
0
0.244401 -1.522786 -3.514146
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.021608 0.000000
3 H
1.021204 1.634745 0.000000
4 C
1.476637 2.050128 2.044389 0.000000
5 H
2.148285 2.478572 2.359619 1.100701 0.000000
6 C
2.451022 2.622363 3.326648 1.511509 2.162449

7
8
9
10
11
12
13

H
H
H
C
O
O
H

2.672281 2.929623 3.633211 2.139525 3.060231


3.403274 3.639779 4.168412 2.153616 2.493989
2.723689 2.461672 3.608006 2.147152 2.508026
2.371879 3.276927 2.608868 1.518623 2.126509
3.317964 4.192026 3.703646 2.453875 3.155115
2.763370 3.708334 2.458768 2.367320 2.576399
3.571924 4.562618 3.290690 3.192590 3.489404
6
7
8
9
10
6 C
0.000000
7 H
1.089166 0.000000
8 H
1.091964 1.771985 0.000000
9 H
1.093778 1.781514 1.774454 0.000000
10 C
2.503015 2.728305 2.767678 3.451235 0.000000
11 O
2.837809 2.736463 2.847967 3.917831 1.220535
12 O
3.698674 3.996753 4.006308 4.505117 1.363158
13 H
4.370674 4.514869 4.581968 5.275625 1.873230
11
12
13
11 O
0.000000
12 O
2.268165 0.000000
13 H
2.279219 0.978430 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.921594
1.319465 -0.534128
2
1
0
-1.883108
1.638006 -0.401062
3
1
0
-0.321157
2.102850 -0.272134
4
6
0
-0.656581
0.197458
0.388546
5
1
0
-0.661973
0.517224
1.441761
6
6
0
-1.655886 -0.913422
0.160521
7
1
0
-1.610024 -1.239668 -0.877623
8
1
0
-1.435236 -1.766784
0.805091
9
1
0
-2.665960 -0.559278
0.385650
10
6
0
0.755535 -0.250836
0.055111
11
8
0
1.089195 -1.317900 -0.434533
12
8
0
1.644576
0.748659
0.317439
13
1
0
2.500036
0.426122 -0.031107
--------------------------------------------------------------------Rotational constants (GHZ):
5.0793277
3.2450941
2.2370493
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4646743580 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:

Initial guess orbital symmetries:


Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858451714
A.U. after 13 cycles
Convg =
0.5256D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3641321101D-01 E2=
-0.1188897554D+00
alpha-beta T2 =
0.2038387568D+00 E2=
-0.6703821451D+00
beta-beta T2 =
0.3641321101D-01 E2=
-0.1188897554D+00
ANorm=
0.1129896092D+01
E2 =
-0.9081616559D+00 EUMP2 =
-0.32276661337034D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.69D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.001283442 -0.001550289
0.001764528
2
1
-0.000841360 -0.000525489 -0.001171209
3
1
-0.001330436
0.001385663 -0.000075728
4
6
0.006051158
0.003467658 -0.002830280
5
1
-0.001854140 -0.002190544
0.000056493
6
6
-0.001516724 -0.001959621
0.000068312
7
1
-0.000275955
0.001235925
0.000001322
8
1
-0.000498463
0.000045189
0.000208334
9
1
-0.000327883
0.000157835
0.000241649
10
6
-0.004634703
0.003581785 -0.000799566
11
8
0.003964907 -0.002685905
0.003591985
12
8
-0.000464341
0.000427794
0.000569965
13
1
0.000444497 -0.001390002 -0.001625804
------------------------------------------------------------------Cartesian Forces: Max
0.006051158 RMS
0.002042013
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.005742699 RMS
0.001308536
Search for a local minimum.
Step number 31 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 28 29 30 31
Trust test= 6.40D-01 RLast= 2.20D-01 DXMaxT set to 2.00D-01
Eigenvalues --0.00001 0.00244 0.00280 0.02336 0.03289
Eigenvalues --0.04485 0.04979 0.05324 0.05615 0.05712
Eigenvalues --0.06565 0.13122 0.15724 0.15941 0.16034
Eigenvalues --0.16485 0.16798 0.17273 0.18038 0.18924
Eigenvalues --0.26198 0.29537 0.30929 0.35207 0.37136
Eigenvalues --0.37271 0.37348 0.39061 0.40459 0.47870
Eigenvalues --0.49198 0.55629 0.762041000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.77203404D-03.
Quartic linear search produced a step of 0.21339.
Maximum step size ( 0.200) exceeded in Quadratic search.
-- Step size scaled by 0.260
Iteration 1 RMS(Cart)= 0.03853249 RMS(Int)= 0.00140951
Iteration 2 RMS(Cart)= 0.00132072 RMS(Int)= 0.00008663
Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00008660
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008660
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.93056 -0.00126 -0.00008 -0.00217 -0.00225 1.92831
R2
1.92980 -0.00155 -0.00010 -0.00297 -0.00308 1.92672

R3
R4
R5
R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.79044
2.08002
2.85634
2.86978
2.05823
2.06351
2.06694
2.30648
2.57600
1.84897
1.85540
1.90122
1.89342
1.95656
1.92359
1.82760
1.93331
1.87591
1.94409
1.91357
1.93020
1.91933
1.89657
1.90928
1.89456
2.21475
1.92597
2.14116
1.83378
-1.17003
0.99203
3.08468
0.84266
3.00471
-1.18582
1.00132
3.09234
-1.09862
-3.10641
-1.01539
1.07684
-1.01940
1.07163
-3.11933
-1.98344
1.10393
2.21620
-0.97962
0.09545
-3.10037
-3.01514
0.07494

-0.00096 0.00034 -0.00002 0.00032 2.79076


0.00127 -0.00004 -0.00270 -0.00274 2.07728
0.00248 -0.00022 -0.00206 -0.00228 2.85406
-0.00171 -0.00009 0.01057 0.01048 2.88027
0.00117 0.00008 0.00150 0.00158 2.05981
0.00023 -0.00006 0.00026 0.00020 2.06371
0.00022 -0.00005 -0.00139 -0.00144 2.06550
-0.00574 -0.00078 0.00279 0.00201 2.30849
0.00058 0.00114 0.01348 0.01462 2.59061
0.00140 0.00002 0.00144 0.00147 1.85043
0.00036 0.00101 0.00340 0.00441 1.85981
-0.00139 0.00016 0.00225 0.00241 1.90363
0.00159 0.00023 0.00019 0.00041 1.89383
0.00081 0.00054 0.00669 0.00718 1.96374
-0.00081 0.00104 -0.00855 -0.00748 1.91611
0.00228 -0.00038 0.01643 0.01603 1.84363
-0.00033 -0.00045 -0.00599 -0.00646 1.92685
-0.00053 -0.00141 -0.00135 -0.00287 1.87304
-0.00131 0.00065 -0.00597 -0.00531 1.93878
-0.00013 0.00072 -0.00444 -0.00372 1.90984
0.00072 -0.00008 -0.00012 -0.00020 1.93000
0.00034 -0.00036 0.00168 0.00132 1.92065
-0.00015 0.00015 0.00160 0.00175 1.89831
-0.00037 -0.00063 0.00030 -0.00033 1.90895
-0.00043 0.00020 0.00104 0.00123 1.89579
-0.00065 0.00045 -0.02304 -0.02288 2.19187
0.00073 -0.00016 0.02958 0.02913 1.95510
0.00002 -0.00035 -0.00436 -0.00500 2.13616
0.00180 0.00122 0.00206 0.00328 1.83706
0.00039 -0.00071 0.01845 0.01779 -1.15224
-0.00005 -0.00015 0.00919 0.00903 1.00106
-0.00070 0.00092 0.00719 0.00806 3.09274
0.00093 0.00069 0.02378 0.02453 0.86719
0.00050 0.00125 0.01452 0.01577 3.02049
-0.00016 0.00233 0.01252 0.01480 -1.17102
0.00018 -0.00723 0.02178 0.01453 1.01585
0.00036 -0.00665 0.02086 0.01420 3.10654
0.00050 -0.00669 0.02315 0.01646 -1.08216
0.00041 -0.00613 0.02000 0.01388 -3.09253
0.00059 -0.00554 0.01908 0.01355 -1.00184
0.00073 -0.00558 0.02138 0.01580 1.09265
-0.00134 -0.00778 0.01038 0.00260 -1.01679
-0.00116 -0.00720 0.00947 0.00227 1.07390
-0.00102 -0.00724 0.01176 0.00453 -3.11481
-0.00041 -0.01686 -0.08408 -0.10086 -2.08430
0.00153 -0.01808 -0.03904 -0.05719 1.04674
-0.00225 -0.01660 -0.09951 -0.11603 2.10017
-0.00030 -0.01782 -0.05448 -0.07236 -1.05197
-0.00070 -0.01551 -0.08760 -0.10305 -0.00760
0.00124 -0.01673 -0.04256 -0.05938 3.12344
-0.00213 0.00583 -0.04831 -0.04271 -3.05785
-0.00031 0.00469 -0.00627 -0.00135 0.07358
Item
Value
Threshold Converged?
Maximum Force
0.005743
0.000450
NO
RMS
Force
0.001309
0.000300
NO
Maximum Displacement
0.180238
0.001800
NO
RMS
Displacement
0.038547
0.001200
NO
Predicted change in Energy=-4.464152D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.095204 -0.210605 -0.171211
2
1
0
0.135729 -0.106832
0.843107
3
1
0
1.035435 -0.461497 -0.475438
4
6
0
-0.818114 -1.321644 -0.506465
5
1
0
-0.437849 -2.295877 -0.167907
6
6
0
-2.183596 -1.056191
0.081759
7
1
0
-2.566550 -0.110973 -0.302971
8
1
0
-2.879538 -1.853242 -0.188412
9
1
0
-2.118413 -1.004330
1.171597
10
6
0
-0.875242 -1.361154 -2.029053
11
8
0
-1.880208 -1.209802 -2.706874
12
8
0
0.359221 -1.578450 -2.584239
13
1
0
0.222955 -1.507297 -3.551303
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.020417 0.000000
3 H
1.019576 1.635182 0.000000
4 C
1.476805 2.051080 2.043639 0.000000
5 H
2.152328 2.478520 2.372782 1.099251 0.000000
6 C
2.443755 2.619199 3.320586 1.510303 2.155640
7 H
2.666875 2.935272 3.623108 2.136390 3.053426
8 H
3.398183 3.633981 4.164895 2.152493 2.481570
9 H
2.707995 2.448380 3.599188 2.146476 2.507321
10 C
2.391047 3.293127 2.621791 1.524171 2.128117
11 O
3.366042 4.228819 3.747031 2.445884 3.115495
12 O
2.786290 3.736617 2.480300 2.401918 2.643611
13 H
3.622535 4.612998 3.348846 3.223248 3.536366
6
7
8
9
10
6 C
0.000000
7 H
1.090003 0.000000
8 H
1.092071 1.773862 0.000000
9 H
1.093017 1.781366 1.774708 0.000000
10 C
2.502063 2.720815 2.765377 3.452094 0.000000
11 O
2.809290 2.730794 2.784838 3.891207 1.221600
12 O
3.721050 3.989712 4.037952 4.535922 1.370893
13 H
4.381109 4.503634 4.588483 5.295353 1.882721
11
12
13
11 O
0.000000
12 O
2.272880 0.000000
13 H
2.285795 0.979206 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.961592
1.332415 -0.490769
2
1
0
-1.925717
1.628904 -0.336470

3
1
0
-0.369254
2.115420 -0.215858
4
6
0
-0.662344
0.186051
0.390850
5
1
0
-0.675243
0.459246
1.455534
6
6
0
-1.639642 -0.933795
0.122809
7
1
0
-1.578034 -1.225539 -0.925617
8
1
0
-1.408093 -1.802131
0.743289
9
1
0
-2.657300 -0.604969
0.348486
10
6
0
0.761728 -0.235149
0.047765
11
8
0
1.095756 -1.329420 -0.380370
12
8
0
1.662537
0.775684
0.262498
13
1
0
2.519988
0.429413 -0.059554
--------------------------------------------------------------------Rotational constants (GHZ):
5.0775227
3.2479374
2.1988282
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
248.8801207269 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858309054
A.U. after 14 cycles
Convg =
0.4435D-08
-V/T = 2.0030
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.

Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3645054346D-01 E2=
-0.1188803805D+00
alpha-beta T2 =
0.2041276414D+00 E2=
-0.6706082386D+00
beta-beta T2 =
0.3645054346D-01 E2=
-0.1188803805D+00
ANorm=
0.1130056958D+01
E2 =
-0.9083689996D+00 EUMP2 =
-0.32276667805328D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000202475 -0.002525607 -0.000416652
2
1
-0.000565139 -0.000783224 -0.000439821
3
1
0.000192478
0.001336575 -0.000212331
4
6
0.009099774
0.005773962 -0.005262015
5
1
-0.000375120 -0.002982891
0.000197876
6
6
-0.003123448 -0.001735940 -0.001300424
7
1
-0.000482243
0.000651915
0.000475900
8
1
-0.000572425
0.000428420
0.000278352
9
1
0.000011583
0.000061588
0.000682031
10
6
-0.005242700 -0.000315678 -0.002978262
11
8
0.006258867 -0.001085362
0.002779805
12
8
-0.005007015
0.002048403
0.006433827
13
1
-0.000397088 -0.000872160 -0.000238286
------------------------------------------------------------------Cartesian Forces: Max
0.009099774 RMS
0.002931137
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.007561812 RMS
0.002166996
Search for a local minimum.

Step number 32 out of a maximum of 64


All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 30 31 32
Trust test= 1.45D-01 RLast= 2.31D-01 DXMaxT set to 1.00D-01
Eigenvalues --0.00003 0.00185 0.00317 0.02445 0.03777
Eigenvalues --0.04649 0.04946 0.05331 0.05627 0.05689
Eigenvalues --0.07111 0.14962 0.15824 0.15950 0.16108
Eigenvalues --0.16610 0.16851 0.17099 0.18104 0.21122
Eigenvalues --0.26260 0.29702 0.32696 0.34928 0.37191
Eigenvalues --0.37271 0.37372 0.38775 0.46676 0.48018
Eigenvalues --0.51209 0.55541 0.723541000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-8.83023305D-04.
Quartic linear search produced a step of -0.42258.
Maximum step size ( 0.100) exceeded in Quadratic search.
-- Step size scaled by 0.139
Iteration 1 RMS(Cart)= 0.01659353 RMS(Int)= 0.00017202
Iteration 2 RMS(Cart)= 0.00019632 RMS(Int)= 0.00002017
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002017
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92831 -0.00054 0.00095 -0.00055 0.00041 1.92871
R2
1.92672 -0.00009 0.00130 -0.00062 0.00068 1.92740
R3
2.79076 -0.00183 -0.00013 0.00000 -0.00013 2.79062
R4
2.07728 0.00257 0.00116 0.00041 0.00157 2.07885
R5
2.85406 0.00372 0.00096 0.00143 0.00239 2.85645
R6
2.88027 -0.00582 -0.00443 -0.00155 -0.00598 2.87429
R7
2.05981 0.00057 -0.00067 0.00061 -0.00006 2.05975
R8
2.06371 -0.00002 -0.00009 -0.00011 -0.00019 2.06352
R9
2.06550 0.00068 0.00061 0.00009 0.00070 2.06620
R10
2.30849 -0.00683 -0.00085 -0.00401 -0.00486 2.30363
R11
2.59061 -0.00756 -0.00618 0.00294 -0.00324 2.58737
R12
1.85043 0.00023 -0.00062 0.00032 -0.00030 1.85013
A1
1.85981 0.00006 -0.00186 0.00369 0.00183 1.86164
A2
1.90363 -0.00173 -0.00102 -0.00048 -0.00150 1.90213
A3
1.89383 0.00227 -0.00017 0.00314 0.00297 1.89680
A4
1.96374 0.00015 -0.00303 0.00412 0.00109 1.96483
A5
1.91611 0.00076 0.00316 0.00312 0.00627 1.92238
A6
1.84363 0.00095 -0.00677 0.00265 -0.00412 1.83950
A7
1.92685 -0.00030 0.00273 -0.00351 -0.00078 1.92607
A8
1.87304 -0.00043 0.00121 -0.00569 -0.00443 1.86861
A9
1.93878 -0.00114 0.00224 -0.00063 0.00161 1.94039
A10
1.90984 0.00066 0.00157 0.00204 0.00362 1.91346
A11
1.93000 0.00107 0.00008 0.00070 0.00078 1.93078
A12
1.92065 -0.00034 -0.00056 -0.00106 -0.00162 1.91903
A13
1.89831 -0.00061 -0.00074 0.00095 0.00020 1.89852
A14
1.90895 -0.00044 0.00014 -0.00281 -0.00267 1.90628
A15
1.89579 -0.00036 -0.00052 0.00014 -0.00038 1.89542
A16
2.19187 0.00471 0.00967 0.00237 0.01211 2.20398
A17
1.95510 -0.00660 -0.01231 -0.00145 -0.01370 1.94141
A18
2.13616 0.00190 0.00211 -0.00093 0.00125 2.13741
A19
1.83706 -0.00035 -0.00139 0.00500 0.00361 1.84068
D1
-1.15224 0.00000 -0.00752 -0.00153 -0.00908 -1.16131
D2
1.00106 0.00027 -0.00382 -0.00087 -0.00468 0.99638
D3
3.09274 -0.00013 -0.00341 0.00155 -0.00184 3.09091
D4
0.86719 0.00037 -0.01036 0.00430 -0.00609 0.86110
D5
3.02049 0.00064 -0.00666 0.00497 -0.00169 3.01879

D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

-1.17102
1.01585
3.10654
-1.08216
-3.09253
-1.00184
1.09265
-1.01679
1.07390
-3.11481
-2.08430
1.04674
2.10017
-1.05197
-0.00760
3.12344
-3.05785
0.07358

0.00024 -0.00625 0.00739 0.00115 -1.16987


-0.00021 -0.00614 -0.02578 -0.03192 0.98394
0.00012 -0.00600 -0.02288 -0.02887 3.07767
0.00014 -0.00695 -0.02294 -0.02989 -1.11205
0.00031 -0.00587 -0.02078 -0.02665 -3.11918
0.00064 -0.00573 -0.01788 -0.02361 -1.02544
0.00065 -0.00668 -0.01794 -0.02462 1.06802
-0.00115 -0.00110 -0.03055 -0.03166 -1.04845
-0.00082 -0.00096 -0.02765 -0.02861 1.04529
-0.00081 -0.00191 -0.02771 -0.02963 3.13875
-0.00041 0.04262 -0.02686 0.01576 -2.06854
-0.00009 0.02417 -0.02737 -0.00319 1.04356
-0.00086 0.04903 -0.03016 0.01885 2.11902
-0.00054 0.03058 -0.03067 -0.00009 -1.05207
0.00046 0.04355 -0.02188 0.02166 0.01406
0.00078 0.02509 -0.02239 0.00272 3.12616
-0.00101 0.01805 0.00918 0.02727 -3.03058
-0.00068 0.00057 0.00872 0.00925 0.08284
Item
Value
Threshold Converged?
Maximum Force
0.007562
0.000450
NO
RMS
Force
0.002167
0.000300
NO
Maximum Displacement
0.051726
0.001800
NO
RMS
Displacement
0.016661
0.001200
NO
Predicted change in Energy=-1.868615D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.095392 -0.208480 -0.187110
2
1
0
0.138896 -0.095651
0.826333
3
1
0
1.034840 -0.460613 -0.493918
4
6
0
-0.821340 -1.320939 -0.507706
5
1
0
-0.438216 -2.294917 -0.168949
6
6
0
-2.186586 -1.057833
0.085353
7
1
0
-2.564524 -0.101323 -0.275599
8
1
0
-2.888406 -1.843797 -0.201182
9
1
0
-2.120412 -1.030167
1.176385
10
6
0
-0.882148 -1.369098 -2.026733
11
8
0
-1.875581 -1.206974 -2.714361
12
8
0
0.357203 -1.587961 -2.565951
13
1
0
0.239918 -1.500141 -3.533972
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.020632 0.000000
3 H
1.019934 1.636758 0.000000
4 C
1.476735 2.050133 2.045912 0.000000
5 H
2.153669 2.482019 2.374905 1.100079 0.000000
6 C
2.450115 2.623493 3.327133 1.511569 2.156814
7 H
2.663545 2.919378 3.623835 2.140100 3.056864
8 H
3.402575 3.643674 4.170222 2.154089 2.491582
9 H
2.728383 2.469885 3.615234 2.146694 2.497859
10 C
2.384709 3.286972 2.617196 1.521007 2.122635
11 O
3.356892 4.222520 3.736037 2.448211 3.119096
12 O
2.762318 3.712444 2.454267 2.386763 2.622613
13 H
3.590371 4.582036 3.309750 3.211957 3.523480

6
7
8
9
10
0.000000
1.089970 0.000000
1.091968 1.773881 0.000000
1.093387 1.779957 1.774683 0.000000
2.501870 2.739364 2.753733 3.450817 0.000000
2.820880 2.764899 2.783420 3.902449 1.219026
3.712319 3.999036 4.023874 4.522697 1.369178
4.379848 4.520904 4.583884 5.289564 1.883606
11
12
13
11 O
0.000000
12 O
2.269912 0.000000
13 H
2.287584 0.979046 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.940267
1.335738 -0.496738
2
1
0
-1.902766
1.641793 -0.349723
3
1
0
-0.340755
2.113795 -0.222006
4
6
0
-0.660666
0.187607
0.388906
5
1
0
-0.670109
0.463512
1.453782
6
6
0
-1.648518 -0.925754
0.125436
7
1
0
-1.613179 -1.205144 -0.927525
8
1
0
-1.409577 -1.803078
0.730086
9
1
0
-2.659844 -0.594327
0.376178
10
6
0
0.758036 -0.245637
0.052680
11
8
0
1.095546 -1.331145 -0.387528
12
8
0
1.651429
0.768369
0.272420
13
1
0
2.509182
0.438200 -0.064893
--------------------------------------------------------------------Rotational constants (GHZ):
5.0701731
3.2620895
2.2089577
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.1521147850 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
6
7
8
9
10
11
12
13

C
H
H
H
C
O
O
H

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.858787098
A.U. after 11 cycles
Convg =
0.8570D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3641135947D-01 E2=
-0.1188503561D+00
alpha-beta T2 =
0.2038851543D+00 E2=
-0.6703469851D+00
beta-beta T2 =
0.3641135947D-01 E2=
-0.1188503561D+00
ANorm=
0.1129914985D+01
E2 =
-0.9080476973D+00 EUMP2 =
-0.32276683479517D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.22D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000421835 -0.002279741
0.000622243
2
1
-0.000409415 -0.000671795 -0.000590416
3
1
-0.000451238
0.001065744 -0.000045768
4
6
0.007544911
0.004165720 -0.004573279
5
1
-0.000589564 -0.002409632
0.000589574
6
6
-0.002029201 -0.001370346 -0.000325273
7
1
-0.000268878
0.000671421 -0.000031532
8
1
-0.000397854
0.000268111
0.000230433
9
1
-0.000136882
0.000089065
0.000531227
10
6
-0.001658596
0.001591328 -0.001967005
11
8
0.002578493 -0.001239596
0.001616382
12
8
-0.003221202
0.001400242
0.004320750
13
1
-0.000538740 -0.001280521 -0.000377334
------------------------------------------------------------------Cartesian Forces: Max
0.007544911 RMS
0.002087893
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.004975578 RMS
0.001400054
Search for a local minimum.
Step number 33 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 29 30 31 32 33
Trust test= 8.39D-01 RLast= 9.97D-02 DXMaxT set to 1.41D-01
Eigenvalues --0.00025 0.00199 0.00317 0.02732 0.02991
Eigenvalues --0.04533 0.05088 0.05309 0.05613 0.05723
Eigenvalues --0.06893 0.15163 0.15718 0.15970 0.16008
Eigenvalues --0.16402 0.16762 0.17131 0.18183 0.20027
Eigenvalues --0.26333 0.29162 0.33439 0.34133 0.36975
Eigenvalues --0.37260 0.37366 0.37732 0.42885 0.47892
Eigenvalues --0.49631 0.55253 0.729091000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-4.86738535D-04.
Quartic linear search produced a step of 0.21019.
Maximum step size ( 0.141) exceeded in Quadratic search.
-- Step size scaled by 0.448
Iteration 1 RMS(Cart)= 0.02432958 RMS(Int)= 0.00046039
Iteration 2 RMS(Cart)= 0.00047609 RMS(Int)= 0.00003171
Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003171
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92871 -0.00068 0.00009 -0.00167 -0.00158 1.92713
R2
1.92740 -0.00067 0.00014 -0.00205 -0.00191 1.92549
R3
2.79062 -0.00222 -0.00003 -0.00192 -0.00195 2.78868
R4
2.07885 0.00211 0.00033 0.00091 0.00124 2.08009
R5
2.85645 0.00266 0.00050 0.00432 0.00482 2.86127
R6
2.87429 -0.00349 -0.00126 -0.00091 -0.00217 2.87212
R7
2.05975 0.00069 -0.00001 0.00167 0.00166 2.06141
R8
2.06352 0.00000 -0.00004 0.00000 -0.00004 2.06348
R9
2.06620 0.00052 0.00015 0.00011 0.00026 2.06646

R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.30363
2.58737
1.85013
1.86164
1.90213
1.89680
1.96483
1.92238
1.83950
1.92607
1.86861
1.94039
1.91346
1.93078
1.91903
1.89852
1.90628
1.89542
2.20398
1.94141
2.13741
1.84068
-1.16131
0.99638
3.09091
0.86110
3.01879
-1.16987
0.98394
3.07767
-1.11205
-3.11918
-1.02544
1.06802
-1.04845
1.04529
3.13875
-2.06854
1.04356
2.11902
-1.05207
0.01406
3.12616
-3.03058
0.08284

-0.00318 -0.00102 -0.00556 -0.00658 2.29705


-0.00498 -0.00068 0.00541 0.00473 2.59210
0.00032 -0.00006 0.00105 0.00099 1.85112
0.00010 0.00039 0.00609 0.00646 1.86810
-0.00132 -0.00032 -0.00128 -0.00161 1.90052
0.00152 0.00062 0.00731 0.00793 1.90473
0.00023 0.00023 0.00970 0.00996 1.97479
-0.00029 0.00132 0.00068 0.00203 1.92441
0.00174 -0.00087 0.01457 0.01370 1.85321
-0.00012 -0.00016 -0.00926 -0.00951 1.91656
-0.00028 -0.00093 -0.00874 -0.00981 1.85879
-0.00124 0.00034 -0.00633 -0.00607 1.93433
-0.00001 0.00076 0.00053 0.00129 1.91475
0.00076 0.00016 0.00224 0.00240 1.93318
0.00009 -0.00034 -0.00064 -0.00098 1.91805
-0.00031 0.00004 0.00207 0.00211 1.90063
-0.00020 -0.00056 -0.00424 -0.00480 1.90148
-0.00035 -0.00008 -0.00003 -0.00011 1.89530
0.00208 0.00255 -0.00207 0.00043 2.20441
-0.00353 -0.00288 0.00474 0.00182 1.94323
0.00148 0.00026 -0.00218 -0.00196 2.13544
-0.00042 0.00076 0.00752 0.00828 1.84895
0.00042 -0.00191 0.01045 0.00856 -1.15275
0.00022 -0.00098 0.00588 0.00487 1.00125
-0.00040 -0.00039 0.00719 0.00679 3.09769
0.00065 -0.00128 0.02099 0.01974 0.88084
0.00045 -0.00036 0.01641 0.01605 3.03484
-0.00017 0.00024 0.01773 0.01797 -1.15190
0.00026 -0.00671 -0.03816 -0.04488 0.93906
0.00036 -0.00607 -0.03384 -0.03991 3.03776
0.00047 -0.00628 -0.03287 -0.03916 -1.15121
0.00027 -0.00560 -0.03182 -0.03744 3.12656
0.00036 -0.00496 -0.02750 -0.03248 -1.05792
0.00048 -0.00518 -0.02652 -0.03172 1.03630
-0.00095 -0.00665 -0.05269 -0.05932 -1.10777
-0.00086 -0.00601 -0.04837 -0.05435 0.99093
-0.00074 -0.00623 -0.04740 -0.05360 3.08515
-0.00035 0.00331 -0.02964 -0.02634 -2.09489
0.00091 -0.00067 -0.01111 -0.01180 1.03176
-0.00137 0.00396 -0.04402 -0.04001 2.07900
-0.00011 -0.00002 -0.02549 -0.02547 -1.07754
-0.00032 0.00455 -0.02348 -0.01896 -0.00490
0.00095 0.00057 -0.00495 -0.00441 3.12175
-0.00185 0.00573 -0.01690 -0.01117 -3.04175
-0.00062 0.00194 0.00080 0.00275 0.08559
Item
Value
Threshold Converged?
Maximum Force
0.004976
0.000450
NO
RMS
Force
0.001400
0.000300
NO
Maximum Displacement
0.076285
0.001800
NO
RMS
Displacement
0.024331
0.001200
NO
Predicted change in Energy=-1.794753D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.098272 -0.200936 -0.181037
2
1
0
0.141397 -0.095292
0.832354

3
1
0
1.037742 -0.437460 -0.496728
4
6
0
-0.815772 -1.312659 -0.507077
5
1
0
-0.443017 -2.292177 -0.170592
6
6
0
-2.186226 -1.054883
0.082811
7
1
0
-2.547426 -0.077289 -0.239364
8
1
0
-2.896667 -1.818527 -0.240402
9
1
0
-2.130305 -1.070536
1.174791
10
6
0
-0.883320 -1.374409 -2.024179
11
8
0
-1.881294 -1.245085 -2.705993
12
8
0
0.357307 -1.582649 -2.570982
13
1
0
0.238344 -1.515990 -3.541015
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019795 0.000000
3 H
1.018925 1.639199 0.000000
4 C
1.475705 2.047494 2.049779 0.000000
5 H
2.160183 2.484702 2.395618 1.100738 0.000000
6 C
2.453115 2.626872 3.333324 1.514121 2.152646
7 H
2.649228 2.894594 3.612394 2.143931 3.055977
8 H
3.404377 3.653789 4.177633 2.158041 2.499922
9 H
2.749732 2.495795 3.637483 2.148326 2.479799
10 C
2.395356 3.293321 2.627062 1.519859 2.114698
11 O
3.374067 4.234761 3.748850 2.444408 3.097305
12 O
2.772736 3.720422 2.465153 2.389291 2.627893
13 H
3.610878 4.599362 3.327153 3.218273 3.525120
6
7
8
9
10
6 C
0.000000
7 H
1.090850 0.000000
8 H
1.091945 1.775917 0.000000
9 H
1.093523 1.777742 1.774704 0.000000
10 C
2.497813 2.763573 2.726291 3.446842 0.000000
11 O
2.811866 2.809224 2.727445 3.892680 1.215544
12 O
3.713585 4.017465 4.009437 4.525626 1.371682
13 H
4.384436 4.553161 4.562221 5.296013 1.891816
11
12
13
11 O
0.000000
12 O
2.267930 0.000000
13 H
2.294235 0.979571 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.958935
1.340632 -0.483385
2
1
0
-1.921122
1.636272 -0.319754
3
1
0
-0.358232
2.120492 -0.220360
4
6
0
-0.659808
0.185445
0.384816
5
1
0
-0.663821
0.437029
1.456409
6
6
0
-1.638685 -0.938441
0.117899
7
1
0
-1.644570 -1.176035 -0.946745
8
1
0
-1.362343 -1.833789
0.678551
9
1
0
-2.645018 -0.634946
0.419524

10
6
0
0.759043 -0.242057
0.047067
11
8
0
1.101805 -1.328851 -0.375947
12
8
0
1.651781
0.777068
0.261345
13
1
0
2.515665
0.451128 -0.065804
--------------------------------------------------------------------Rotational constants (GHZ):
5.0630953
3.2650901
2.1993718
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.0517456527 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.859319365
A.U. after 13 cycles
Convg =
0.5681D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3637052974D-01 E2=
-0.1187813675D+00
alpha-beta T2 =
0.2036968897D+00 E2=
-0.6700583467D+00
beta-beta T2 =
0.3637052974D-01 E2=
-0.1187813675D+00
ANorm=
0.1129795534D+01

E2 =

-0.9076210818D+00 EUMP2 =
-0.32276694044682D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.54D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.002202723 -0.002515976 -0.000157362
2
1
0.000163374 -0.000565227 -0.000172330
3
1
0.000038226
0.000232592
0.000038958
4
6
0.005350680
0.003072470 -0.004272175
5
1
0.000479061 -0.001756362
0.000997317
6
6
-0.001146207 -0.000247790
0.000348603
7
1
-0.000137426
0.000052689 -0.000446084
8
1
-0.000035898
0.000298991
0.000188118
9
1
-0.000050167
0.000081292
0.000569698
10
6
0.003947023
0.000817105 -0.001720223
11
8
-0.001967445 -0.000192710 -0.001281408
12
8
-0.003124244
0.001865465
0.005307842
13
1
-0.001314255 -0.001142539
0.000599046
------------------------------------------------------------------Cartesian Forces: Max
0.005350680 RMS
0.001921595
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.006478883 RMS
0.001491201
Search for a local minimum.
Step number 34 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 30 31 32 33 34
Trust test= 5.89D-01 RLast= 1.53D-01 DXMaxT set to 1.41D-01
Eigenvalues --0.00021 0.00257 0.00299 0.02887
Eigenvalues --0.04545 0.05085 0.05279 0.05623

0.04358
0.05780

Eigenvalues --0.07050 0.15685 0.15874 0.15960 0.16236


Eigenvalues --0.16488 0.16827 0.17646 0.18089 0.21037
Eigenvalues --0.26400 0.29499 0.32804 0.34814 0.37174
Eigenvalues --0.37252 0.37367 0.38686 0.47815 0.48061
Eigenvalues --0.54832 0.56565 0.801651000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-5.84307436D-04.
Quartic linear search produced a step of -0.06809.
Maximum step size ( 0.141) exceeded in Quadratic search.
-- Step size scaled by 0.219
Iteration 1 RMS(Cart)= 0.02260832 RMS(Int)= 0.00034036
Iteration 2 RMS(Cart)= 0.00038732 RMS(Int)= 0.00000200
Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000200
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92713 -0.00022 0.00011 0.00008 0.00019 1.92732
R2
1.92549 -0.00003 0.00013 0.00001 0.00014 1.92563
R3
2.78868 -0.00345 0.00013 -0.00080 -0.00067 2.78801
R4
2.08009 0.00203 -0.00008 0.00167 0.00158 2.08168
R5
2.86127 0.00153 -0.00033 0.00144 0.00111 2.86238
R6
2.87212 -0.00285 0.00015 -0.00086 -0.00071 2.87141
R7
2.06141 0.00022 -0.00011 0.00049 0.00038 2.06179
R8
2.06348 -0.00024 0.00000 0.00002 0.00003 2.06350
R9
2.06646 0.00057 -0.00002 0.00011 0.00009 2.06655
R10
2.29705 0.00231 0.00045 -0.00055 -0.00010 2.29695
R11
2.59210 -0.00648 -0.00032 -0.00153 -0.00186 2.59025
R12
1.85112 -0.00051 -0.00007 0.00006 -0.00001 1.85111
A1
1.86810 -0.00008 -0.00044 0.00145 0.00101 1.86911
A2
1.90052 -0.00063 0.00011 -0.00035 -0.00024 1.90029
A3
1.90473 0.00041 -0.00054 0.00220 0.00166 1.90640
A4
1.97479 -0.00022 -0.00068 0.00094 0.00026 1.97505
A5
1.92441 -0.00024 -0.00014 -0.00056 -0.00070 1.92371
A6
1.85321 0.00065 -0.00093 0.00431 0.00337 1.85658
A7
1.91656 0.00009 0.00065 -0.00235 -0.00170 1.91486
A8
1.85879 0.00004 0.00067 -0.00206 -0.00139 1.85741
A9
1.93433 -0.00030 0.00041 -0.00010 0.00032 1.93465
A10
1.91475 -0.00029 -0.00009 0.00140 0.00131 1.91606
A11
1.93318 0.00036 -0.00016 0.00061 0.00044 1.93363
A12
1.91805 0.00017 0.00007 -0.00139 -0.00132 1.91673
A13
1.90063 -0.00018 -0.00014 -0.00041 -0.00056 1.90007
A14
1.90148 0.00011 0.00033 -0.00081 -0.00049 1.90099
A15
1.89530 -0.00016 0.00001 0.00058 0.00058 1.89589
A16
2.20441 0.00241 -0.00003 0.00250 0.00247 2.20688
A17
1.94323 -0.00479 -0.00012 -0.00232 -0.00244 1.94079
A18
2.13544 0.00238 0.00013 -0.00010 0.00003 2.13548
A19
1.84895 -0.00214 -0.00056 0.00036 -0.00020 1.84875
D1
-1.15275 0.00046 -0.00058 0.02531 0.02473 -1.12802
D2
1.00125 0.00023 -0.00033 0.02249 0.02216 1.02342
D3
3.09769 0.00012 -0.00046 0.02463 0.02417 3.12186
D4
0.88084 0.00024 -0.00134 0.02807 0.02673 0.90757
D5
3.03484 0.00002 -0.00109 0.02526 0.02416 3.05901
D6
-1.15190 -0.00009 -0.00122 0.02739 0.02617 -1.12573
D7
0.93906 0.00046 0.00306 0.01253 0.01559 0.95465
D8
3.03776 0.00027 0.00272 0.01332 0.01603 3.05379
D9
-1.15121 0.00041 0.00267 0.01352 0.01619 -1.13502
D10
3.12656 0.00007 0.00255 0.01167 0.01422 3.14079
D11
-1.05792 -0.00011 0.00221 0.01245 0.01467 -1.04325

D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.03630
-1.10777
0.99093
3.08515
-2.09489
1.03176
2.07900
-1.07754
-0.00490
3.12175
-3.04175
0.08559

0.00002 0.00216 0.01266 0.01482 1.05112


-0.00001 0.00404 0.00763 0.01167 -1.09610
-0.00019 0.00370 0.00842 0.01212 1.00305
-0.00006 0.00365 0.00863 0.01227 3.09743
-0.00047 0.00179 -0.05229 -0.05050 -2.14539
0.00032 0.00080 -0.04658 -0.04578 0.98599
-0.00057 0.00272 -0.05456 -0.05183 2.02717
0.00022 0.00173 -0.04884 -0.04711 -1.12464
-0.00053 0.00129 -0.05042 -0.04913 -0.05403
0.00026 0.00030 -0.04471 -0.04440 3.07734
-0.00157 0.00076 -0.00523 -0.00447 -3.04622
-0.00081 -0.00019 0.00025 0.00006 0.08565
Item
Value
Threshold Converged?
Maximum Force
0.006479
0.000450
NO
RMS
Force
0.001491
0.000300
NO
Maximum Displacement
0.097926
0.001800
NO
RMS
Displacement
0.022595
0.001200
NO
Predicted change in Energy=-1.203310D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.101901 -0.210582 -0.177768
2
1
0
0.159611 -0.119500
0.836411
3
1
0
1.036474 -0.442272 -0.511319
4
6
0
-0.819006 -1.315449 -0.506196
5
1
0
-0.455139 -2.298216 -0.166728
6
6
0
-2.189146 -1.047131
0.081226
7
1
0
-2.550287 -0.073569 -0.253655
8
1
0
-2.901296 -1.814111 -0.230154
9
1
0
-2.130919 -1.047258
1.173244
10
6
0
-0.884468 -1.382062 -2.022806
11
8
0
-1.885657 -1.296905 -2.706759
12
8
0
0.363532 -1.543503 -2.566177
13
1
0
0.243435 -1.487337 -3.536731
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019895 0.000000
3 H
1.019001 1.639953 0.000000
4 C
1.475353 2.047090 2.050676 0.000000
5 H
2.160702 2.476087 2.405864 1.101575 0.000000
6 C
2.452710 2.635804 3.334905 1.514708 2.152551
7 H
2.656809 2.921284 3.614857 2.145548 3.057164
8 H
3.404886 3.657652 4.179358 2.158887 2.494406
9 H
2.740574 2.494137 3.638150 2.147920 2.483678
10 C
2.397802 3.295343 2.618743 1.519484 2.113928
11 O
3.395038 4.257165 3.753558 2.445519 3.082330
12 O
2.747659 3.694181 2.426521 2.386196 2.645217
13 H
3.596216 4.582835 3.297603 3.215971 3.535880
6
7
8
9
10
6 C
0.000000
7 H
1.091050 0.000000
8 H
1.091959 1.775738 0.000000
9 H
1.093570 1.777634 1.775126 0.000000
10 C
2.498263 2.759892 2.732740 3.446806 0.000000

11 O
12 O
13 H

2.815555 2.820639 2.726279 3.895754 1.215492


3.710969 3.999851 4.023598 4.522369 1.370700
4.381876 4.536762 4.574884 5.292928 1.890824
11
12
13
11 O
0.000000
12 O
2.267029 0.000000
13 H
2.293065 0.979567 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.960111
1.347413 -0.462014
2
1
0
-1.916800
1.650679 -0.280466
3
1
0
-0.346777
2.117332 -0.198553
4
6
0
-0.661600
0.176754
0.384813
5
1
0
-0.672415
0.407131
1.461975
6
6
0
-1.637938 -0.943712
0.092136
7
1
0
-1.628729 -1.172263 -0.974668
8
1
0
-1.371910 -1.844798
0.648596
9
1
0
-2.648063 -0.640259
0.381028
10
6
0
0.759713 -0.243159
0.049594
11
8
0
1.115688 -1.336523 -0.344435
12
8
0
1.639052
0.791890
0.234679
13
1
0
2.506500
0.468056 -0.085035
--------------------------------------------------------------------Rotational constants (GHZ):
5.0558443
3.2892480
2.1908075
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.1290543907 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06

HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=


1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.859448505
A.U. after 12 cycles
Convg =
0.5569D-08
-V/T = 2.0029
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42234808 words.
Actual
scratch disk usage=
39148472 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3636858833D-01 E2=
-0.1187865737D+00
alpha-beta T2 =
0.2036626767D+00 E2=
-0.6700223119D+00
beta-beta T2 =
0.3636858833D-01 E2=
-0.1187865737D+00
ANorm=
0.1129778674D+01
E2 =
-0.9075954594D+00 EUMP2 =
-0.32276704396433D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.91D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.002283004 -0.002388304
0.000048610
2
1
0.000152154 -0.000511094 -0.000317730
3
1
-0.000178009
0.000137418
0.000182794
4
6
0.005134217
0.003267311 -0.003824653
5
1
0.000391067 -0.001475913
0.000759978
6
6
-0.001074920 -0.000309870
0.000296957
7
1
0.000071820
0.000001987 -0.000347036
8
1
0.000039577
0.000255956
0.000167769
9
1
-0.000168564
0.000048827
0.000525522
10
6
0.004015792
0.000918712 -0.001352681
11
8
-0.002192698 -0.000165233 -0.001128859
12
8
-0.002728932
0.001497430
0.004432150
13
1
-0.001178500 -0.001277225
0.000557179
------------------------------------------------------------------Cartesian Forces: Max
0.005134217 RMS
0.001793159
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.005561451 RMS
0.001312304
Search for a local minimum.
Step number 35 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 31 32 33 34 35
Trust test= 8.60D-01 RLast= 1.40D-01 DXMaxT set to 2.00D-01
Eigenvalues --0.00175 0.00249 0.00296 0.02336 0.03531
Eigenvalues --0.04531 0.05134 0.05277 0.05613 0.05839
Eigenvalues --0.06592 0.14854 0.15775 0.15993 0.16005
Eigenvalues --0.16671 0.16902 0.17244 0.18809 0.21536
Eigenvalues --0.26426 0.29101 0.32110 0.35527 0.37079
Eigenvalues --0.37211 0.37390 0.38490 0.44889 0.47834
Eigenvalues --0.48164 0.55271 0.830971000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-4.98485051D-04.
Quartic linear search produced a step of 1.41998.
Iteration 1 RMS(Cart)= 0.04017562 RMS(Int)= 0.00188571
Iteration 2 RMS(Cart)= 0.00170830 RMS(Int)= 0.00011172
Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00011165
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011165
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92732 -0.00035 0.00027 -0.00198 -0.00171 1.92561
R2
1.92563 -0.00025 0.00021 -0.00175 -0.00155 1.92409
R3
2.78801 -0.00353 -0.00094 -0.01355 -0.01449 2.77352
R4
2.08168 0.00168 0.00225 0.00654 0.00879 2.09046
R5
2.86238 0.00127 0.00158 0.01298 0.01456 2.87694
R6
2.87141 -0.00246 -0.00101 -0.00931 -0.01032 2.86109
R7
2.06179 0.00008 0.00054 0.00154 0.00208 2.06387
R8
2.06350 -0.00025 0.00004 -0.00090 -0.00086 2.06264
R9
2.06655 0.00052 0.00013 0.00162 0.00175 2.06830
R10
2.29695 0.00243 -0.00014 -0.00358 -0.00372 2.29323
R11
2.59025 -0.00556 -0.00264 -0.01067 -0.01331 2.57694
R12
1.85111 -0.00048 -0.00001 0.00014 0.00013 1.85124
A1
1.86911 -0.00007 0.00144 0.00192 0.00335 1.87246
A2
1.90029 -0.00053 -0.00034 -0.00491 -0.00525 1.89504
A3
1.90640 0.00020 0.00236 0.01079 0.01315 1.91955
A4
1.97505 -0.00019 0.00036 0.00843 0.00883 1.98388

A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.92371
1.85658
1.91486
1.85741
1.93465
1.91606
1.93363
1.91673
1.90007
1.90099
1.89589
2.20688
1.94079
2.13548
1.84875
-1.12802
1.02342
3.12186
0.90757
3.05901
-1.12573
0.95465
3.05379
-1.13502
3.14079
-1.04325
1.05112
-1.09610
1.00305
3.09743
-2.14539
0.98599
2.02717
-1.12464
-0.05403
3.07734
-3.04622
0.08565

-0.00039 -0.00100 -0.00116 -0.00211 1.92159


0.00100 0.00479 0.03132 0.03611 1.89269
0.00015 -0.00241 -0.01277 -0.01538 1.89948
-0.00008 -0.00197 -0.01410 -0.01648 1.84093
-0.00048 0.00046 -0.01134 -0.01110 1.92355
-0.00047 0.00186 -0.00060 0.00125 1.91731
0.00025 0.00063 0.00382 0.00445 1.93807
0.00036 -0.00187 0.00058 -0.00129 1.91544
-0.00002 -0.00079 0.00199 0.00119 1.90126
0.00009 -0.00069 -0.00514 -0.00583 1.89516
-0.00020 0.00083 -0.00080 0.00003 1.89592
0.00153 0.00350 0.00830 0.01153 2.21840
-0.00366 -0.00347 -0.01030 -0.01404 1.92675
0.00214 0.00004 0.00232 0.00210 2.13757
-0.00195 -0.00029 -0.00019 -0.00048 1.84827
0.00047 0.03511 0.02885 0.06410 -1.06392
0.00024 0.03147 0.01740 0.04877 1.07219
0.00004 0.03432 0.02185 0.05613 -3.10519
0.00020 0.03795 0.03441 0.07250 0.98007
-0.00003 0.03431 0.02295 0.05717 3.11618
-0.00022 0.03716 0.02741 0.06453 -1.06121
0.00050 0.02214 -0.01981 0.00228 0.95692
0.00032 0.02277 -0.01528 0.00744 3.06124
0.00045 0.02299 -0.01347 0.00947 -1.12554
0.00009 0.02020 -0.01886 0.00131 -3.14109
-0.00008 0.02083 -0.01433 0.00647 -1.03678
0.00005 0.02105 -0.01253 0.00850 1.05962
-0.00021 0.01657 -0.05077 -0.03412 -1.13022
-0.00038 0.01720 -0.04624 -0.02896 0.97409
-0.00025 0.01743 -0.04443 -0.02693 3.07050
-0.00035 -0.07171 -0.02801 -0.09982 -2.24521
0.00059 -0.06500 0.00776 -0.05727 0.92872
-0.00061 -0.07360 -0.04679 -0.12028 1.90689
0.00034 -0.06689 -0.01102 -0.07773 -1.20237
-0.00047 -0.06977 -0.01669 -0.08659 -0.14062
0.00047 -0.06305 0.01907 -0.04404 3.03331
-0.00170 -0.00635 -0.07352 -0.07975 -3.12597
-0.00081 0.00008 -0.03942 -0.03945 0.04619
Item
Value
Threshold Converged?
Maximum Force
0.005561
0.000450
NO
RMS
Force
0.001312
0.000300
NO
Maximum Displacement
0.179096
0.001800
NO
RMS
Displacement
0.040139
0.001200
NO
Predicted change in Energy=-3.172044D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.107864 -0.212171 -0.152806
2
1
0
0.189443 -0.179231
0.862379
3
1
0
1.036206 -0.403102 -0.524856
4
6
0
-0.810168 -1.299138 -0.513105
5
1
0
-0.467719 -2.297642 -0.182269
6
6
0
-2.190262 -1.034025
0.072382
7
1
0
-2.545118 -0.051004 -0.244705
8
1
0
-2.906126 -1.790948 -0.253174
9
1
0
-2.137504 -1.049928
1.165489

10
6
0
-0.889008 -1.378829 -2.022974
11
8
0
-1.893366 -1.391679 -2.703962
12
8
0
0.360677 -1.478994 -2.559460
13
1
0
0.234118 -1.511203 -3.530352
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.018990 0.000000
3 H
1.018182 1.640593 0.000000
4 C
1.467684 2.036019 2.052344 0.000000
5 H
2.163643 2.451697 2.443038 1.106225 0.000000
6 C
2.451028 2.649107 3.341385 1.522413 2.151449
7 H
2.659461 2.952948 3.609479 2.154049 3.060534
8 H
3.403931 3.663966 4.188307 2.168521 2.491505
9 H
2.735217 2.502932 3.653503 2.154438 2.482222
10 C
2.419168 3.305655 2.627327 1.514024 2.099974
11 O
3.450298 4.304290 3.782615 2.445758 3.035156
12 O
2.731436 3.664382 2.398645 2.364486 2.647161
13 H
3.620945 4.590450 3.302157 3.199888 3.510088
6
7
8
9
10
6 C
0.000000
7 H
1.092153 0.000000
8 H
1.091504 1.777022 0.000000
9 H
1.094495 1.775569 1.775527 0.000000
10 C
2.490516 2.769126 2.714922 3.439944 0.000000
11 O
2.814987 2.875784 2.681690 3.892178 1.213526
12 O
3.692138 3.980062 4.011019 4.505580 1.363658
13 H
4.368639 4.544427 4.547448 5.280936 1.884443
11
12
13
11 O
0.000000
12 O
2.260357 0.000000
13 H
2.285475 0.979635 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.016222
1.342486 -0.419778
2
1
0
-1.962178
1.626448 -0.169031
3
1
0
-0.396821
2.117137 -0.189664
4
6
0
-0.657156
0.160669
0.372985
5
1
0
-0.663940
0.339409
1.464654
6
6
0
-1.604381 -0.988610
0.057292
7
1
0
-1.610146 -1.179844 -1.017972
8
1
0
-1.302469 -1.899492
0.577411
9
1
0
-2.620033 -0.727424
0.370584
10
6
0
0.766913 -0.227571
0.035987
11
8
0
1.168597 -1.324849 -0.291543
12
8
0
1.599452
0.841822
0.187118
13
1
0
2.492495
0.523648 -0.059712
--------------------------------------------------------------------Rotational constants (GHZ):
5.0493336
3.3251788
2.1747216
Standard basis: 6-31G(d) (6D, 7F)

There are 104 symmetry adapted basis functions of A symmetry.


Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.3983657607 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.860241593
A.U. after 13 cycles
Convg =
0.9393D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3630182670D-01 E2=
-0.1187407812D+00
alpha-beta T2 =
0.2032030791D+00 E2=
-0.6694928131D+00
beta-beta T2 =
0.3630182670D-01 E2=
-0.1187407812D+00
ANorm=
0.1129516150D+01
E2 =
-0.9069743756D+00 EUMP2 =
-0.32276721596871D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.001696904 -0.000517324 -0.000667289
2
1
0.000592691
0.000151006 -0.000013043
3
1
0.000063072 -0.000873507
0.000080995
4
6
-0.004318982 -0.000194438
0.001122857
5
1
0.000712555
0.000791754 -0.000007369
6
6
0.001519773
0.000731076
0.001347570
7
1
0.000509893 -0.000598077 -0.000533494
8
1
0.000444532 -0.000061323 -0.000134382
9
1
-0.000159689 -0.000038786
0.000024578
10
6
0.006778770 -0.000280784
0.001184649
11
8
-0.005612611
0.000401766 -0.002436585
12
8
0.001573214
0.000690115 -0.000269337
13
1
-0.000406313 -0.000201478
0.000300849
------------------------------------------------------------------Cartesian Forces: Max
0.006778770 RMS
0.001754045
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.006008273 RMS
0.001102356
Search for a local minimum.
Step number 36 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 32 33 34 35 36
Trust test= 5.42D-01 RLast= 2.83D-01 DXMaxT set to 2.00D-01
Eigenvalues --0.00170 0.00261 0.00307 0.02541 0.04160
Eigenvalues --0.04459 0.05009 0.05252 0.05609 0.05796
Eigenvalues --0.06829 0.15620 0.15872 0.15990 0.16120
Eigenvalues --0.16728 0.17072 0.18386 0.18929 0.21591
Eigenvalues --0.26582 0.29453 0.31466 0.35841 0.37088
Eigenvalues --0.37203 0.37417 0.38938 0.43454 0.47841
Eigenvalues --0.48072 0.55267 0.887321000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000


Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.17271430D-04.
Quartic linear search produced a step of -0.30242.
Iteration 1 RMS(Cart)= 0.01605307 RMS(Int)= 0.00015762
Iteration 2 RMS(Cart)= 0.00017591 RMS(Int)= 0.00001963
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001963
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92561 0.00004 0.00052 0.00014 0.00065 1.92627
R2
1.92409 0.00019 0.00047 0.00042 0.00088 1.92497
R3
2.77352 -0.00172 0.00438 -0.00282 0.00156 2.77508
R4
2.09046 -0.00050 -0.00266 0.00104 -0.00162 2.08884
R5
2.87694 -0.00182 -0.00440 -0.00137 -0.00578 2.87117
R6
2.86109 0.00106 0.00312 -0.00050 0.00262 2.86372
R7
2.06387 -0.00055 -0.00063 -0.00067 -0.00130 2.06257
R8
2.06264 -0.00021 0.00026 -0.00009 0.00017 2.06282
R9
2.06830 0.00002 -0.00053 0.00009 -0.00044 2.06786
R10
2.29323 0.00601 0.00112 0.00440 0.00552 2.29875
R11
2.57694 0.00102 0.00402 -0.00339 0.00064 2.57758
R12
1.85124 -0.00024 -0.00004 -0.00006 -0.00010 1.85114
A1
1.87246 -0.00014 -0.00101 -0.00298 -0.00400 1.86846
A2
1.89504 0.00088 0.00159 0.00071 0.00229 1.89733
A3
1.91955 -0.00140 -0.00398 -0.00306 -0.00704 1.91251
A4
1.98388 -0.00011 -0.00267 -0.00370 -0.00638 1.97750
A5
1.92159 -0.00003 0.00064 -0.00107 -0.00041 1.92119
A6
1.89269 -0.00157 -0.01092 -0.00040 -0.01133 1.88137
A7
1.89948 -0.00004 0.00465 0.00149 0.00616 1.90564
A8
1.84093 0.00009 0.00498 -0.00082 0.00419 1.84512
A9
1.92355 0.00175 0.00336 0.00481 0.00821 1.93176
A10
1.91731 -0.00086 -0.00038 -0.00245 -0.00283 1.91448
A11
1.93807 -0.00058 -0.00134 -0.00115 -0.00250 1.93558
A12
1.91544 0.00055 0.00039 0.00135 0.00175 1.91719
A13
1.90126 0.00044 -0.00036 -0.00048 -0.00085 1.90041
A14
1.89516 0.00038 0.00176 0.00225 0.00401 1.89917
A15
1.89592 0.00010 -0.00001 0.00058 0.00058 1.89649
A16
2.21840 -0.00161 -0.00349 -0.00290 -0.00632 2.21208
A17
1.92675 0.00055 0.00425 0.00052 0.00483 1.93158
A18
2.13757 0.00107 -0.00063 0.00232 0.00175 2.13932
A19
1.84827 -0.00079 0.00015 -0.00358 -0.00343 1.84484
D1
-1.06392 -0.00010 -0.01939 0.02350 0.00409 -1.05983
D2
1.07219 -0.00025 -0.01475 0.02200 0.00727 1.07946
D3
-3.10519 0.00090 -0.01697 0.02700 0.01002 -3.09517
D4
0.98007 -0.00055 -0.02193 0.01860 -0.00334 0.97672
D5
3.11618 -0.00070 -0.01729 0.01711 -0.00016 3.11602
D6
-1.06121 0.00045 -0.01951 0.02210 0.00259 -1.05861
D7
0.95692 0.00009 -0.00069 0.02506 0.02438 0.98131
D8
3.06124 -0.00030 -0.00225 0.02210 0.01986 3.08110
D9
-1.12554 -0.00019 -0.00286 0.02298 0.02012 -1.10542
D10
-3.14109 -0.00010 -0.00039 0.02070 0.02030 -3.12080
D11
-1.03678 -0.00049 -0.00196 0.01774 0.01578 -1.02101
D12
1.05962 -0.00038 -0.00257 0.01861 0.01604 1.07566
D13
-1.13022 0.00095 0.01032 0.02320 0.03351 -1.09671
D14
0.97409 0.00056 0.00876 0.02024 0.02899 1.00308
D15
3.07050 0.00067 0.00814 0.02112 0.02925 3.09975
D16
-2.24521 -0.00021 0.03019 -0.03771 -0.00750 -2.25270
D17
0.92872 -0.00065 0.01732 -0.03583 -0.01849 0.91023
D18
1.90689 0.00071 0.03637 -0.03265 0.00370 1.91059
D19
-1.20237 0.00028 0.02351 -0.03077 -0.00730 -1.20967
D20
-0.14062 -0.00017 0.02619 -0.03636 -0.01016 -0.15078

D21
D22
D23

3.03331 -0.00061 0.01332 -0.03448 -0.02116 3.01215


-3.12597 -0.00004 0.02412 -0.01494 0.00917 -3.11680
0.04619 -0.00039 0.01193 -0.01305 -0.00111 0.04508
Item
Value
Threshold Converged?
Maximum Force
0.006008
0.000450
NO
RMS
Force
0.001102
0.000300
NO
Maximum Displacement
0.052240
0.001800
NO
RMS
Displacement
0.016034
0.001200
NO
Predicted change in Energy=-9.957026D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.106079 -0.220195 -0.157099
2
1
0
0.196562 -0.185280
0.857612
3
1
0
1.030979 -0.422975 -0.532717
4
6
0
-0.817480 -1.305831 -0.510581
5
1
0
-0.471355 -2.300780 -0.175746
6
6
0
-2.192445 -1.032331
0.075177
7
1
0
-2.551481 -0.060251 -0.267531
8
1
0
-2.905645 -1.800179 -0.230328
9
1
0
-2.135447 -1.022283
1.167910
10
6
0
-0.885389 -1.382208 -2.022543
11
8
0
-1.891567 -1.395809 -2.706039
12
8
0
0.366769 -1.463867 -2.557251
13
1
0
0.239454 -1.485903 -3.528276
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019336 0.000000
3 H
1.018650 1.638830 0.000000
4 C
1.468509 2.038595 2.048591 0.000000
5 H
2.159309 2.447301 2.431169 1.105369 0.000000
6 C
2.448822 2.652745 3.336361 1.519356 2.152690
7 H
2.664658 2.972090 3.610528 2.148791 3.058647
8 H
3.401793 3.662677 4.181523 2.164106 2.485830
9 H
2.724598 2.497023 3.643838 2.152851 2.491820
10 C
2.411051 3.301295 2.610014 1.515413 2.103772
11 O
3.445251 4.304099 3.769749 2.445771 3.039467
12 O
2.715771 3.650349 2.371364 2.369870 2.659782
13 H
3.603421 4.574874 3.275622 3.202503 3.522603
6
7
8
9
10
6 C
0.000000
7 H
1.091464 0.000000
8 H
1.091595 1.775997 0.000000
9 H
1.094264 1.777380 1.775781 0.000000
10 C
2.496245 2.757445 2.732796 3.445458 0.000000
11 O
2.820958 2.857538 2.705738 3.899549 1.216448
12 O
3.696685 3.965999 4.029439 4.509203 1.363994
13 H
4.370896 4.522639 4.568028 5.282922 1.882354
11
12
13
11 O
0.000000
12 O
2.264255 0.000000
13 H
2.285922 0.979584 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]

Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.996811
1.347454 -0.417197
2
1
0
-1.938771
1.648947 -0.170498
3
1
0
-0.366033
2.109645 -0.174646
4
6
0
-0.659867
0.158473
0.376093
5
1
0
-0.672737
0.341979
1.466047
6
6
0
-1.617329 -0.975063
0.049282
7
1
0
-1.595313 -1.177456 -1.023027
8
1
0
-1.341746 -1.884620
0.586255
9
1
0
-2.635900 -0.694960
0.334712
10
6
0
0.765796 -0.232157
0.042374
11
8
0
1.160562 -1.335423 -0.284294
12
8
0
1.602598
0.836120
0.180312
13
1
0
2.491297
0.511191 -0.073103
--------------------------------------------------------------------Rotational constants (GHZ):
5.0499593
3.3306223
2.1749887
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4040332643 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.859939004
A.U. after 11 cycles

Convg =
0.9709D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3634459428D-01 E2=
-0.1188030201D+00
alpha-beta T2 =
0.2034074180D+00 E2=
-0.6697807929D+00
beta-beta T2 =
0.3634459428D-01 E2=
-0.1188030201D+00
ANorm=
0.1129644460D+01
E2 =
-0.9073868331D+00 EUMP2 =
-0.32276732583664D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000668091 -0.000429182 -0.000053660
2
1
0.000158406
0.000061966 -0.000080860
3
1
-0.000089796 -0.000214155
0.000179630
4
6
-0.000462906
0.000437745
0.000094643
5
1
0.000166070
0.000060734
0.000002043
6
6
0.000378256 -0.000060665
0.000230021
7
1
0.000193113 -0.000119558 -0.000131966
8
1
0.000154123
0.000020864 -0.000017780
9
1
-0.000091843
0.000011960
0.000008882

10
6
0.001612318
0.000260143
0.000056252
11
8
-0.001324098
0.000026772 -0.000502384
12
8
0.000176565
0.000291817
0.000087186
13
1
-0.000202119 -0.000348440
0.000127992
------------------------------------------------------------------Cartesian Forces: Max
0.001612318 RMS
0.000407694
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.001377199 RMS
0.000279425
Search for a local minimum.
Step number 37 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 32 33 34 35 36
37
Trust test= 1.10D+00 RLast= 8.35D-02 DXMaxT set to 2.51D-01
Eigenvalues --0.00182 0.00267 0.00298 0.02505 0.04300
Eigenvalues --0.04453 0.05019 0.05227 0.05597 0.05723
Eigenvalues --0.06937 0.15663 0.15796 0.15974 0.16078
Eigenvalues --0.16712 0.16973 0.18180 0.19012 0.21440
Eigenvalues --0.26395 0.29242 0.31886 0.34878 0.37072
Eigenvalues --0.37194 0.37330 0.38687 0.43035 0.47844
Eigenvalues --0.48118 0.55264 0.796531000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.07448067D-05.
Quartic linear search produced a step of 0.11875.
Iteration 1 RMS(Cart)= 0.00593594 RMS(Int)= 0.00002913
Iteration 2 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000232
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92627 -0.00006 0.00008 -0.00011 -0.00003 1.92623
R2
1.92497 -0.00011 0.00010 -0.00010 0.00000 1.92497
R3
2.77508 -0.00080 0.00019 -0.00163 -0.00144 2.77364
R4
2.08884 0.00000 -0.00019 0.00004 -0.00015 2.08869
R5
2.87117 -0.00057 -0.00069 -0.00111 -0.00180 2.86937
R6
2.86372 0.00021 0.00031 0.00044 0.00075 2.86447
R7
2.06257 -0.00013 -0.00015 -0.00026 -0.00041 2.06215
R8
2.06282 -0.00011 0.00002 -0.00037 -0.00035 2.06247
R9
2.06786 0.00000 -0.00005 -0.00008 -0.00013 2.06773
R10
2.29875 0.00138 0.00066 0.00088 0.00154 2.30029
R11
2.57758 -0.00010 0.00008 -0.00095 -0.00087 2.57670
R12
1.85114 -0.00009 -0.00001 -0.00020 -0.00021 1.85093
A1
1.86846 -0.00009 -0.00047 -0.00161 -0.00208 1.86638
A2
1.89733 0.00026 0.00027 0.00100 0.00127 1.89860
A3
1.91251 -0.00032 -0.00084 -0.00059 -0.00142 1.91109
A4
1.97750 -0.00007 -0.00076 -0.00087 -0.00163 1.97587
A5
1.92119 -0.00009 -0.00005 0.00026 0.00022 1.92140
A6
1.88137 0.00005 -0.00135 0.00173 0.00038 1.88175
A7
1.90564 0.00005 0.00073 0.00037 0.00109 1.90673
A8
1.84512 -0.00002 0.00050 -0.00073 -0.00025 1.84487
A9
1.93176 0.00009 0.00097 -0.00081 0.00016 1.93192
A10
1.91448 -0.00032 -0.00034 -0.00124 -0.00157 1.91291
A11
1.93558 -0.00015 -0.00030 -0.00047 -0.00077 1.93480
A12
1.91719 0.00023 0.00021 0.00094 0.00114 1.91833
A13
1.90041 0.00016 -0.00010 0.00017 0.00007 1.90048
A14
1.89917 0.00008 0.00048 0.00037 0.00085 1.90002

A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.89649
2.21208
1.93158
2.13932
1.84484
-1.05983
1.07946
-3.09517
0.97672
3.11602
-1.05861
0.98131
3.08110
-1.10542
-3.12080
-1.02101
1.07566
-1.09671
1.00308
3.09975
-2.25270
0.91023
1.91059
-1.20967
-0.15078
3.01215
-3.11680
0.04508

0.00000 0.00007 0.00025 0.00032 1.89681


-0.00047 -0.00075 -0.00122 -0.00197 2.21011
0.00018 0.00057 0.00080 0.00137 1.93294
0.00029 0.00021 0.00035 0.00056 2.13988
-0.00036 -0.00041 -0.00187 -0.00227 1.84256
0.00003 0.00049 -0.01262 -0.01213 -1.07196
-0.00002 0.00086 -0.01256 -0.01170 1.06776
0.00007 0.00119 -0.01232 -0.01113 -3.10630
-0.00011 -0.00040 -0.01430 -0.01470 0.96203
-0.00016 -0.00002 -0.01425 -0.01427 3.10175
-0.00008 0.00031 -0.01401 -0.01370 -1.07232
0.00013 0.00290 0.00482 0.00772 0.98903
0.00002 0.00236 0.00393 0.00629 3.08739
0.00008 0.00239 0.00456 0.00695 -1.09847
0.00001 0.00241 0.00416 0.00657 -3.11423
-0.00009 0.00187 0.00327 0.00514 -1.01586
-0.00004 0.00190 0.00389 0.00579 1.08146
0.00007 0.00398 0.00303 0.00701 -1.08970
-0.00004 0.00344 0.00214 0.00558 1.00866
0.00002 0.00347 0.00276 0.00623 3.10598
-0.00007 -0.00089 -0.00064 -0.00153 -2.25424
0.00010 -0.00220 0.00326 0.00106 0.91129
-0.00001 0.00044 -0.00013 0.00031 1.91090
0.00016 -0.00087 0.00377 0.00291 -1.20676
-0.00010 -0.00121 0.00028 -0.00093 -0.15171
0.00007 -0.00251 0.00418 0.00167 3.01381
-0.00041 0.00109 -0.01437 -0.01328 -3.13008
-0.00024 -0.00013 -0.01064 -0.01078 0.03431
Item
Value
Threshold Converged?
Maximum Force
0.001377
0.000450
NO
RMS
Force
0.000279
0.000300
YES
Maximum Displacement
0.021455
0.001800
NO
RMS
Displacement
0.005932
0.001200
NO
Predicted change in Energy=-1.164969D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.106620 -0.220637 -0.155893
2
1
0
0.189677 -0.180115
0.859227
3
1
0
1.034047 -0.430306 -0.521363
4
6
0
-0.816700 -1.304721 -0.511591
5
1
0
-0.468867 -2.299787 -0.179146
6
6
0
-2.190653 -1.033055
0.074929
7
1
0
-2.551735 -0.063565 -0.272238
8
1
0
-2.901623 -1.803895 -0.227576
9
1
0
-2.133229 -1.018609
1.167520
10
6
0
-0.885004 -1.378203 -2.024079
11
8
0
-1.893399 -1.391643 -2.705756
12
8
0
0.365790 -1.460494 -2.560703
13
1
0
0.234111 -1.492864 -3.530743
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019318 0.000000
3 H
1.018652 1.637555 0.000000

4
5
6
7
8
9
10
11
12
13

C
H
C
H
H
H
C
O
O
H

1.467746 2.038792 2.046940 0.000000


2.157450 2.450491 2.422978 1.105290 0.000000
2.447604 2.647376 3.334301 1.518405 2.152606
2.665532 2.968019 3.613088 2.146649 3.057400
3.400201 3.657039 4.178823 2.162577 2.483255
2.721233 2.488776 3.637316 2.152794 2.495001
2.411099 3.302092 2.615229 1.515812 2.103870
3.445741 4.303035 3.776994 2.445648 3.039371
2.718000 3.655996 2.380496 2.370951 2.659488
3.608937 4.582261 3.290181 3.202324 3.518310
6
7
8
9
10
6 C
0.000000
7 H
1.091245 0.000000
8 H
1.091412 1.775715 0.000000
9 H
1.094195 1.777684 1.775780 0.000000
10 C
2.495933 2.752311 2.734116 3.445821 0.000000
11 O
2.819425 2.849423 2.707000 3.898582 1.217261
12 O
3.696574 3.962378 4.029565 4.509989 1.363533
13 H
4.369414 4.519036 4.565137 5.282319 1.880319
11
12
13
11 O
0.000000
12 O
2.264887 0.000000
13 H
2.284107 0.979472 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-1.000332
1.345466 -0.417114
2
1
0
-1.946673
1.639353 -0.178202
3
1
0
-0.378926
2.112197 -0.164865
4
6
0
-0.659975
0.157996
0.375573
5
1
0
-0.671822
0.343526
1.465116
6
6
0
-1.614701 -0.977132
0.050707
7
1
0
-1.586723 -1.183808 -1.020423
8
1
0
-1.339444 -1.883545
0.592768
9
1
0
-2.634916 -0.697635
0.330535
10
6
0
0.766683 -0.229737
0.040917
11
8
0
1.161883 -1.334150 -0.284372
12
8
0
1.602646
0.838614
0.178817
13
1
0
2.492555
0.509173 -0.063867
--------------------------------------------------------------------Rotational constants (GHZ):
5.0525264
3.3295332
2.1746588
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4090019940 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.

NBasis= 104 RedAO= T NBF= 104


NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -321.859906193
A.U. after 10 cycles
Convg =
0.8529D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3634857138D-01 E2=
-0.1188130607D+00
alpha-beta T2 =
0.2034132992D+00 E2=
-0.6698053949D+00
beta-beta T2 =
0.3634857138D-01 E2=
-0.1188130607D+00
ANorm=
0.1129650584D+01
E2 =
-0.9074315163D+00 EUMP2 =
-0.32276733770896D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
-0.000098168 -0.000059944 -0.000092622
2
1
-0.000014891 -0.000045730 -0.000011704
3
1
-0.000021350
0.000015658 -0.000018420
4
6
-0.000038466
0.000140252 -0.000046671
5
1
0.000006988 -0.000072516 -0.000003713
6
6
0.000107155 -0.000036366
0.000116515
7
1
-0.000004629
0.000030457 -0.000026752
8
1
-0.000009767
0.000009654 -0.000016496
9
1
-0.000048309 -0.000011551
0.000028876
10
6
0.000357101
0.000045583
0.000070379
11
8
-0.000222102
0.000009200 -0.000059484
12
8
-0.000021267
0.000037233
0.000153248
13
1
0.000007704 -0.000061929 -0.000093156
------------------------------------------------------------------Cartesian Forces: Max
0.000357101 RMS
0.000089322
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000217201 RMS
0.000060576
Search for a local minimum.
Step number 38 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 32 33 34 35 36
37 38
Trust test= 1.02D+00 RLast= 4.16D-02 DXMaxT set to 2.51D-01
Eigenvalues --0.00188 0.00268 0.00349 0.02279 0.04308
Eigenvalues --0.04349 0.05014 0.05259 0.05584 0.05685
Eigenvalues --0.06956 0.15596 0.15914 0.15980 0.16157
Eigenvalues --0.16730 0.17169 0.17649 0.19125 0.21286
Eigenvalues --0.26285 0.29319 0.32378 0.34049 0.37061
Eigenvalues --0.37199 0.37315 0.38880 0.43129 0.47853
Eigenvalues --0.48134 0.55402 0.764401000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.82256656D-06.
Quartic linear search produced a step of 0.02129.
Iteration 1 RMS(Cart)= 0.00270924 RMS(Int)= 0.00000506
Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000007
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92623 -0.00001 0.00000 0.00002 0.00002 1.92625

R2
R3
R4
R5
R6
R7
R8
R9
R10
R11
R12
A1
A2
A3
A4
A5
A6
A7
A8
A9
A10
A11
A12
A13
A14
A15
A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.92497
2.77364
2.08869
2.86937
2.86447
2.06215
2.06247
2.06773
2.30029
2.57670
1.85093
1.86638
1.89860
1.91109
1.97587
1.92140
1.88175
1.90673
1.84487
1.93192
1.91291
1.93480
1.91833
1.90048
1.90002
1.89681
2.21011
1.93294
2.13988
1.84256
-1.07196
1.06776
-3.10630
0.96203
3.10175
-1.07232
0.98903
3.08739
-1.09847
-3.11423
-1.01586
1.08146
-1.08970
1.00866
3.10598
-2.25424
0.91129
1.91090
-1.20676
-0.15171
3.01381
-3.13008
0.03431

-0.00002 0.00000 0.00004 0.00004 1.92501


-0.00018 -0.00003 -0.00048 -0.00051 2.77312
0.00007 0.00000 0.00028 0.00028 2.08897
0.00000 -0.00004 0.00000 -0.00004 2.86933
-0.00008 0.00002 -0.00023 -0.00022 2.86425
0.00004 -0.00001 0.00013 0.00012 2.06228
0.00000 -0.00001 0.00008 0.00007 2.06254
0.00003 0.00000 0.00008 0.00008 2.06781
0.00022 0.00003 0.00041 0.00044 2.30073
-0.00003 -0.00002 -0.00021 -0.00023 2.57648
0.00009 0.00000 0.00027 0.00026 1.85120
0.00002 -0.00004 -0.00010 -0.00015 1.86623
-0.00007 0.00003 -0.00043 -0.00040 1.89820
0.00001 -0.00003 0.00005 0.00002 1.91110
0.00006 -0.00003 0.00021 0.00018 1.97605
-0.00004 0.00000 -0.00035 -0.00034 1.92106
-0.00009 0.00001 -0.00052 -0.00051 1.88123
-0.00003 0.00002 -0.00003 -0.00001 1.90672
-0.00004 -0.00001 -0.00034 -0.00034 1.84453
0.00014 0.00000 0.00108 0.00108 1.93300
-0.00003 -0.00003 -0.00043 -0.00046 1.91244
-0.00001 -0.00002 -0.00007 -0.00009 1.93472
0.00008 0.00002 0.00057 0.00059 1.91892
0.00000 0.00000 -0.00024 -0.00024 1.90025
-0.00001 0.00002 0.00023 0.00025 1.90027
-0.00003 0.00001 -0.00006 -0.00006 1.89676
-0.00006 -0.00004 -0.00044 -0.00048 2.20963
-0.00006 0.00003 0.00005 0.00008 1.93302
0.00011 0.00001 0.00038 0.00039 2.14027
0.00004 -0.00005 0.00040 0.00036 1.84292
0.00000 -0.00026 0.00509 0.00483 -1.06713
-0.00002 -0.00025 0.00493 0.00469 1.07245
0.00007 -0.00024 0.00571 0.00548 -3.10083
-0.00001 -0.00031 0.00475 0.00443 0.96646
-0.00003 -0.00030 0.00459 0.00429 3.10604
0.00007 -0.00029 0.00537 0.00508 -1.06723
-0.00001 0.00016 -0.00158 -0.00142 0.98761
-0.00004 0.00013 -0.00220 -0.00206 3.08533
-0.00003 0.00015 -0.00195 -0.00180 -1.10028
0.00001 0.00014 -0.00157 -0.00143 -3.11566
-0.00002 0.00011 -0.00219 -0.00208 -1.01794
0.00000 0.00012 -0.00194 -0.00182 1.07964
0.00003 0.00015 -0.00139 -0.00124 -1.09094
0.00000 0.00012 -0.00200 -0.00188 1.00678
0.00001 0.00013 -0.00176 -0.00162 3.10436
0.00000 -0.00003 0.00336 0.00333 -2.25090
0.00004 0.00002 0.00371 0.00373 0.91502
0.00000 0.00001 0.00357 0.00358 1.91448
0.00004 0.00006 0.00392 0.00398 -1.20278
-0.00002 -0.00002 0.00325 0.00323 -0.14848
0.00002 0.00004 0.00359 0.00363 3.01744
-0.00007 -0.00028 -0.00216 -0.00244 -3.13252
-0.00003 -0.00023 -0.00182 -0.00205 0.03226
Item
Value
Threshold Converged?
Maximum Force
0.000217
0.000450
YES
RMS
Force
0.000061
0.000300
YES
Maximum Displacement
0.008063
0.001800
NO
RMS
Displacement
0.002709
0.001200
NO
Predicted change in Energy=-9.163764D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.105135 -0.219494 -0.155721
2
1
0
0.191638 -0.182560
0.859256
3
1
0
1.031732 -0.426183 -0.525035
4
6
0
-0.817115 -1.304063 -0.511595
5
1
0
-0.468464 -2.299157 -0.179596
6
6
0
-2.190962 -1.033480
0.075615
7
1
0
-2.551784 -0.063330 -0.270178
8
1
0
-2.902038 -1.803595 -0.228616
9
1
0
-2.134044 -1.021095
1.168299
10
6
0
-0.884376 -1.377068 -2.024039
11
8
0
-1.892766 -1.387724 -2.706186
12
8
0
0.366458 -1.463010 -2.559691
13
1
0
0.235620 -1.497131 -3.529925
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019326 0.000000
3 H
1.018673 1.637489 0.000000
4 C
1.467474 2.038280 2.046726 0.000000
5 H
2.157448 2.448455 2.424448 1.105437 0.000000
6 C
2.447070 2.648573 3.333968 1.518383 2.152689
7 H
2.663964 2.969208 3.610844 2.146341 3.057343
8 H
3.399673 3.658149 4.178477 2.162525 2.484002
9 H
2.722043 2.491475 3.639153 2.153235 2.494879
10 C
2.410336 3.301219 2.612023 1.515698 2.103616
11 O
3.444015 4.302271 3.772886 2.445456 3.040230
12 O
2.719134 3.655040 2.378534 2.370823 2.657271
13 H
3.610351 4.582024 3.287871 3.202474 3.516203
6
7
8
9
10
6 C
0.000000
7 H
1.091309 0.000000
8 H
1.091450 1.775649 0.000000
9 H
1.094236 1.777930 1.775808 0.000000
10 C
2.496751 2.753577 2.734306 3.446652 0.000000
11 O
2.820076 2.849993 2.707385 3.899265 1.217493
12 O
3.697260 3.964481 4.029016 4.510622 1.363412
13 H
4.370720 4.522318 4.564806 5.283487 1.880558
11
12
13
11 O
0.000000
12 O
2.265219 0.000000
13 H
2.284850 0.979611 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.999132
1.345139 -0.418991

2
1
0
-1.943285
1.642956 -0.176286
3
1
0
-0.373921
2.110336 -0.171442
4
6
0
-0.659685
0.158784
0.375248
5
1
0
-0.670520
0.345938
1.464674
6
6
0
-1.616321 -0.975365
0.052693
7
1
0
-1.590122 -1.182316 -1.018493
8
1
0
-1.340732 -1.881974
0.594334
9
1
0
-2.635904 -0.695208
0.334319
10
6
0
0.766541 -0.229986
0.040466
11
8
0
1.160102 -1.334683 -0.286707
12
8
0
1.603795
0.836842
0.181090
13
1
0
2.494016
0.506423 -0.059674
--------------------------------------------------------------------Rotational constants (GHZ):
5.0539481
3.3278132
2.1752243
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4099380311 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
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.
SCF Done: E(RHF) = -321.859874133
A.U. after 10 cycles
Convg =
0.7411D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3635143351D-01 E2=
-0.1188183524D+00
alpha-beta T2 =
0.2034281425D+00 E2=
-0.6698274299D+00
beta-beta T2 =
0.3635143351D-01 E2=
-0.1188183524D+00

ANorm=
0.1129659687D+01
E2 =
-0.9074641348D+00 EUMP2 =
-0.32276733826815D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000080650
0.000024345
0.000021231
2
1
0.000003402
0.000029140 -0.000011796
3
1
-0.000010683 -0.000007947
0.000017496
4
6
0.000018217 -0.000018669
0.000015691
5
1
0.000000420
0.000003579 -0.000020071
6
6
0.000003023 -0.000031309 -0.000067097
7
1
-0.000003682 -0.000001385
0.000019636
8
1
-0.000004960
0.000001355
0.000007757
9
1
0.000008563
0.000005046 -0.000021355
10
6
-0.000255287 -0.000015026 -0.000045781
11
8
0.000142885
0.000000283
0.000049821
12
8
0.000021743
0.000003712 -0.000003078
13
1
-0.000004292
0.000006876
0.000037546
------------------------------------------------------------------Cartesian Forces: Max
0.000255287 RMS
0.000052932
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000146262 RMS
0.000033573
Search for a local minimum.
Step number 39 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 32 33 34 35 36
37 38 39
Trust test= 6.10D-01 RLast= 1.60D-02 DXMaxT set to 2.51D-01
Eigenvalues --0.00182 0.00271 0.00420 0.02185 0.04238

Eigenvalues --0.04363 0.05055 0.05264 0.05589 0.05732


Eigenvalues --0.06947 0.15570 0.15929 0.16006 0.16249
Eigenvalues --0.16682 0.17135 0.18327 0.19285 0.22411
Eigenvalues --0.26158 0.29195 0.31936 0.35408 0.37042
Eigenvalues --0.37201 0.37420 0.38865 0.42778 0.47867
Eigenvalues --0.48159 0.55622 0.787541000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.24617394D-07.
Quartic linear search produced a step of -0.28058.
Iteration 1 RMS(Cart)= 0.00080150 RMS(Int)= 0.00000094
Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000002
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92625 -0.00001 0.00000 -0.00001 -0.00002 1.92623
R2
1.92501 -0.00001 -0.00001 -0.00003 -0.00004 1.92497
R3
2.77312 0.00009 0.00014 -0.00004 0.00010 2.77322
R4
2.08897 -0.00001 -0.00008 0.00003 -0.00004 2.08893
R5
2.86933 -0.00003 0.00001 -0.00010 -0.00009 2.86924
R6
2.86425 -0.00003 0.00006 -0.00010 -0.00004 2.86421
R7
2.06228 -0.00001 -0.00003 0.00002 -0.00002 2.06226
R8
2.06254 0.00000 -0.00002 -0.00001 -0.00003 2.06251
R9
2.06781 -0.00002 -0.00002 -0.00001 -0.00003 2.06777
R10
2.30073 -0.00015 -0.00012 -0.00005 -0.00018 2.30055
R11
2.57648 0.00000 0.00006 0.00001 0.00007 2.57655
R12
1.85120 -0.00004 -0.00007 -0.00001 -0.00008 1.85112
A1
1.86623 -0.00001 0.00004 0.00000 0.00004 1.86627
A2
1.89820 0.00004 0.00011 0.00009 0.00020 1.89840
A3
1.91110 -0.00001 0.00000 -0.00004 -0.00005 1.91106
A4
1.97605 -0.00002 -0.00005 0.00009 0.00004 1.97609
A5
1.92106 0.00004 0.00010 0.00018 0.00027 1.92133
A6
1.88123 0.00001 0.00014 -0.00014 0.00000 1.88123
A7
1.90672 0.00000 0.00000 0.00003 0.00004 1.90676
A8
1.84453 0.00001 0.00010 -0.00021 -0.00011 1.84442
A9
1.93300 -0.00005 -0.00030 0.00004 -0.00027 1.93273
A10
1.91244 0.00002 0.00013 0.00002 0.00015 1.91259
A11
1.93472 0.00001 0.00002 0.00001 0.00004 1.93476
A12
1.91892 -0.00002 -0.00017 0.00010 -0.00007 1.91885
A13
1.90025 -0.00001 0.00007 -0.00003 0.00003 1.90028
A14
1.90027 -0.00001 -0.00007 -0.00007 -0.00014 1.90013
A15
1.89676 0.00000 0.00002 -0.00003 -0.00001 1.89675
A16
2.20963 0.00009 0.00013 0.00024 0.00037 2.21001
A17
1.93302 -0.00008 -0.00002 -0.00034 -0.00037 1.93266
A18
2.14027 0.00000 -0.00011 0.00010 0.00000 2.14026
A19
1.84292 -0.00002 -0.00010 0.00004 -0.00006 1.84286
D1
-1.06713 -0.00002 -0.00136 -0.00132 -0.00268 -1.06981
D2
1.07245 0.00001 -0.00131 -0.00109 -0.00240 1.07004
D3
-3.10083 -0.00003 -0.00154 -0.00103 -0.00256 -3.10339
D4
0.96646 -0.00001 -0.00124 -0.00130 -0.00254 0.96392
D5
3.10604 0.00001 -0.00120 -0.00106 -0.00227 3.10377
D6
-1.06723 -0.00002 -0.00143 -0.00100 -0.00243 -1.06966
D7
0.98761 -0.00001 0.00040 -0.00089 -0.00050 0.98712
D8
3.08533 0.00000 0.00058 -0.00092 -0.00034 3.08499
D9
-1.10028 0.00000 0.00051 -0.00088 -0.00037 -1.10065
D10
-3.11566 0.00000 0.00040 -0.00064 -0.00024 -3.11590
D11
-1.01794 0.00001 0.00058 -0.00066 -0.00008 -1.01802
D12
1.07964 0.00001 0.00051 -0.00062 -0.00011 1.07952
D13
-1.09094 -0.00002 0.00035 -0.00085 -0.00050 -1.09144

D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

1.00678
3.10436
-2.25090
0.91502
1.91448
-1.20278
-0.14848
3.01744
-3.13252
0.03226

0.00000 0.00053 -0.00087 -0.00034 1.00643


-0.00001 0.00046 -0.00083 -0.00038 3.10398
-0.00001 -0.00093 0.00067 -0.00027 -2.25117
-0.00002 -0.00105 0.00068 -0.00037 0.91465
0.00000 -0.00100 0.00076 -0.00025 1.91423
-0.00001 -0.00112 0.00077 -0.00035 -1.20313
0.00002 -0.00091 0.00082 -0.00009 -0.14857
0.00001 -0.00102 0.00083 -0.00019 3.01725
0.00001 0.00068 -0.00045 0.00024 -3.13229
0.00000 0.00057 -0.00044 0.00013 0.03239
Item
Value
Threshold Converged?
Maximum Force
0.000146
0.000450
YES
RMS
Force
0.000034
0.000300
YES
Maximum Displacement
0.003196
0.001800
NO
RMS
Displacement
0.000802
0.001200
YES
Predicted change in Energy=-1.634768D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.105540 -0.219582 -0.156142
2
1
0
0.190583 -0.180869
0.858883
3
1
0
1.032502 -0.427554 -0.523758
4
6
0
-0.816989 -1.304091 -0.511693
5
1
0
-0.468350 -2.299222 -0.179873
6
6
0
-2.190779 -1.033551
0.075544
7
1
0
-2.551592 -0.063256 -0.269821
8
1
0
-2.901923 -1.803517 -0.228840
9
1
0
-2.133805 -1.021461
1.168212
10
6
0
-0.884718 -1.377165 -2.024090
11
8
0
-1.892991 -1.388010 -2.706239
12
8
0
0.366195 -1.462817 -2.559698
13
1
0
0.235362 -1.496797 -3.529895
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019317 0.000000
3 H
1.018653 1.637491 0.000000
4 C
1.467527 2.038457 2.046725 0.000000
5 H
2.157502 2.449618 2.423625 1.105414 0.000000
6 C
2.447306 2.647938 3.334058 1.518335 2.152655
7 H
2.664153 2.967714 3.611499 2.146397 3.057373
8 H
3.399848 3.657830 4.178511 2.162494 2.484029
9 H
2.722423 2.490996 3.638817 2.153129 2.494744
10 C
2.410360 3.301352 2.613138 1.515675 2.103494
11 O
3.444175 4.302158 3.774150 2.445578 3.040138
12 O
2.718576 3.655260 2.379241 2.370536 2.656992
13 H
3.609756 4.582035 3.288704 3.202206 3.515927
6
7
8
9
10
6 C
0.000000
7 H
1.091300 0.000000
8 H
1.091431 1.775646 0.000000
9 H
1.094218 1.777819 1.775773 0.000000
10 C
2.496464 2.753595 2.733828 3.446379 0.000000
11 O
2.820042 2.850414 2.707046 3.899194 1.217399
12 O
3.696876 3.964315 4.028594 4.510222 1.363450

13 H

4.370349 4.522194 4.564384 5.283096 1.880516


11
12
13
11 O
0.000000
12 O
2.265169 0.000000
13 H
2.284761 0.979568 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.999140
1.345176 -0.418861
2
1
0
-1.944190
1.641653 -0.178054
3
1
0
-0.375421
2.110978 -0.169514
4
6
0
-0.659696
0.158674
0.375258
5
1
0
-0.670433
0.345671
1.464688
6
6
0
-1.615952 -0.975714
0.052646
7
1
0
-1.590103 -1.182432 -1.018584
8
1
0
-1.339972 -1.882343
0.594016
9
1
0
-2.635538 -0.695934
0.334569
10
6
0
0.766517 -0.230043
0.040463
11
8
0
1.160523 -1.334508 -0.286607
12
8
0
1.603330
0.837199
0.180941
13
1
0
2.493600
0.507141 -0.059966
--------------------------------------------------------------------Rotational constants (GHZ):
5.0534524
3.3284147
2.1753294
Standard basis: 6-31G(d) (6D, 7F)
There are 104 symmetry adapted basis functions of A symmetry.
Integral buffers will be
262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
104 basis functions, 196 primitive gaussians, 104 cartesian basis functio
ns
24 alpha electrons
24 beta electrons
nuclear repulsion energy
249.4148993046 Hartrees.
NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T NBF= 104
NBsUse= 104 1.00D-06 NBFU= 104
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
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.
SCF Done: E(RHF) = -321.859885896
A.U. after
8 cycles

Convg =
0.9942D-08
-V/T = 2.0028
S**2 = 0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation:
7 104
NBasis= 104 NAE=
24 NBE=
24 NFC=
6 NFV=
0
NROrb=
98 NOA=
18 NOB=
18 NVA=
80 NVB=
80
Disk-based method using ON**2 memory for 18 occupieds at a time.
Estimated scratch disk usage=
42231168 words.
Actual
scratch disk usage=
39135616 words.
JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 =
0.3635020327D-01 E2=
-0.1188170285D+00
alpha-beta T2 =
0.2034200369D+00 E2=
-0.6698184870D+00
beta-beta T2 =
0.3635020327D-01 E2=
-0.1188170285D+00
ANorm=
0.1129655011D+01
E2 =
-0.9074525440D+00 EUMP2 =
-0.32276733844008D+03
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.
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.
1 vectors were produced by pass 15.
Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12.
Inverted reduced A of dimension 16 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
7
0.000021557
0.000009929
0.000006695
2
1
-0.000003560
0.000000462 -0.000003599
3
1
-0.000004862
0.000003449 -0.000000311
4
6
-0.000010167 -0.000012395 -0.000002646
5
1
0.000000181 -0.000001597
0.000003920
6
6
0.000011753 -0.000003679
0.000002844
7
1
-0.000003500
0.000004459 -0.000001012
8
1
-0.000005899 -0.000002016 -0.000000222
9
1
-0.000001718 -0.000000941 -0.000001563

10
6
-0.000027146
0.000006679 -0.000001501
11
8
0.000015418 -0.000001295
0.000003605
12
8
0.000005700 -0.000003146 -0.000001661
13
1
0.000002243
0.000000093 -0.000004547
------------------------------------------------------------------Cartesian Forces: Max
0.000027146 RMS
0.000007674
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000019159 RMS
0.000004407
Search for a local minimum.
Step number 40 out of a maximum of 64
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 32 33 34 35 36
37 38 39 40
Trust test= 1.05D+00 RLast= 6.26D-03 DXMaxT set to 2.51D-01
Eigenvalues --0.00172 0.00266 0.00438 0.02248 0.04224
Eigenvalues --0.04371 0.05077 0.05286 0.05591 0.05748
Eigenvalues --0.07009 0.15576 0.15931 0.15957 0.16318
Eigenvalues --0.16736 0.17156 0.18201 0.19319 0.22039
Eigenvalues --0.26260 0.29419 0.32515 0.34757 0.37061
Eigenvalues --0.37203 0.37340 0.38699 0.43329 0.47806
Eigenvalues --0.48070 0.55726 0.785971000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of 0.02081.
Iteration 1 RMS(Cart)= 0.00017417 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
1.92623 0.00000 0.00000 0.00000 0.00000 1.92622
R2
1.92497 -0.00001 0.00000 -0.00001 -0.00001 1.92497
R3
2.77322 0.00002 0.00000 0.00006 0.00006 2.77329
R4
2.08893 0.00000 0.00000 0.00000 0.00000 2.08893
R5
2.86924 0.00000 0.00000 -0.00001 -0.00001 2.86922
R6
2.86421 0.00000 0.00000 0.00002 0.00002 2.86423
R7
2.06226 0.00001 0.00000 0.00001 0.00001 2.06227
R8
2.06251 0.00001 0.00000 0.00002 0.00002 2.06252
R9
2.06777 0.00000 0.00000 0.00000 0.00000 2.06777
R10
2.30055 -0.00001 0.00000 -0.00002 -0.00002 2.30053
R11
2.57655 0.00001 0.00000 0.00003 0.00003 2.57658
R12
1.85112 0.00000 0.00000 0.00001 0.00001 1.85112
A1
1.86627 0.00000 0.00000 0.00003 0.00003 1.86630
A2
1.89840 0.00000 0.00000 0.00000 0.00000 1.89840
A3
1.91106 0.00000 0.00000 0.00002 0.00002 1.91107
A4
1.97609 0.00000 0.00000 -0.00001 -0.00001 1.97607
A5
1.92133 0.00000 0.00001 0.00000 0.00000 1.92134
A6
1.88123 0.00000 0.00000 -0.00006 -0.00006 1.88118
A7
1.90676 0.00000 0.00000 0.00000 0.00000 1.90675
A8
1.84442 0.00000 0.00000 0.00006 0.00005 1.84447
A9
1.93273 0.00000 -0.00001 0.00002 0.00001 1.93275
A10
1.91259 0.00000 0.00000 0.00001 0.00001 1.91260
A11
1.93476 0.00000 0.00000 0.00002 0.00002 1.93478
A12
1.91885 0.00000 0.00000 0.00001 0.00001 1.91886
A13
1.90028 0.00000 0.00000 -0.00002 -0.00002 1.90026
A14
1.90013 0.00000 0.00000 0.00000 0.00000 1.90013
A15
1.89675 0.00000 0.00000 -0.00002 -0.00002 1.89673

A16
A17
A18
A19
D1
D2
D3
D4
D5
D6
D7
D8
D9
D10
D11
D12
D13
D14
D15
D16
D17
D18
D19
D20
D21
D22
D23

2.21001
1.93266
2.14026
1.84286
-1.06981
1.07004
-3.10339
0.96392
3.10377
-1.06966
0.98712
3.08499
-1.10065
-3.11590
-1.01802
1.07952
-1.09144
1.00643
3.10398
-2.25117
0.91465
1.91423
-1.20313
-0.14857
3.01725
-3.13229
0.03239

0.00001 0.00001 0.00005 0.00005 2.21006


0.00000 -0.00001 -0.00003 -0.00004 1.93262
0.00000 0.00000 -0.00001 -0.00001 2.14025
0.00001 0.00000 0.00003 0.00003 1.84288
0.00000 -0.00006 -0.00005 -0.00010 -1.06991
0.00000 -0.00005 -0.00006 -0.00011 1.06993
0.00000 -0.00005 -0.00007 -0.00013 -3.10352
0.00000 -0.00005 -0.00001 -0.00006 0.96386
0.00000 -0.00005 -0.00002 -0.00007 3.10371
0.00000 -0.00005 -0.00003 -0.00008 -1.06974
0.00000 -0.00001 -0.00010 -0.00011 0.98700
0.00000 -0.00001 -0.00011 -0.00012 3.08487
0.00000 -0.00001 -0.00012 -0.00012 -1.10077
0.00000 0.00000 -0.00012 -0.00013 -3.11603
0.00000 0.00000 -0.00013 -0.00013 -1.01816
0.00000 0.00000 -0.00014 -0.00014 1.07938
0.00000 -0.00001 -0.00005 -0.00006 -1.09150
0.00000 -0.00001 -0.00005 -0.00006 1.00637
0.00000 -0.00001 -0.00006 -0.00007 3.10391
0.00000 -0.00001 0.00041 0.00041 -2.25076
0.00000 -0.00001 0.00038 0.00038 0.91503
0.00000 -0.00001 0.00043 0.00042 1.91465
0.00000 -0.00001 0.00040 0.00039 -1.20274
0.00000 0.00000 0.00039 0.00038 -0.14819
0.00000 0.00000 0.00036 0.00035 3.01760
0.00000 0.00000 0.00008 0.00008 -3.13221
0.00000 0.00000 0.00005 0.00005 0.03245
Item
Value
Threshold Converged?
Maximum Force
0.000019
0.000450
YES
RMS
Force
0.000004
0.000300
YES
Maximum Displacement
0.000816
0.001800
YES
RMS
Displacement
0.000174
0.001200
YES
Predicted change in Energy=-2.720556D-09
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

!
------------------------------------------------------------------------------! R1

R(1,2)

1.0193

-DE/DX =

0.0

R(1,3)

1.0187

-DE/DX =

0.0

R(1,4)

1.4675

-DE/DX =

0.0

R(4,5)

1.1054

-DE/DX =

0.0

R(4,6)

1.5183

-DE/DX =

0.0

R(4,10)

1.5157

-DE/DX =

0.0

R(6,7)

1.0913

-DE/DX =

0.0

R(6,8)

1.0914

-DE/DX =

0.0

!
! R2
!
! R3
!
! R4
!
! R5
!
! R6
!
! R7
!
! R8
!

! R9

R(6,9)

1.0942

-DE/DX =

0.0

R(10,11)

1.2174

-DE/DX =

0.0

R(10,12)

1.3635

-DE/DX =

0.0

R(12,13)

0.9796

-DE/DX =

0.0

A(2,1,3)

106.9297

-DE/DX =

0.0

A(2,1,4)

108.7702

-DE/DX =

0.0

A(3,1,4)

109.4955

-DE/DX =

0.0

A(1,4,5)

113.2214

-DE/DX =

0.0

A(1,4,6)

110.0842

-DE/DX =

0.0

A(1,4,10)

107.7867

-DE/DX =

0.0

A(5,4,6)

109.249

-DE/DX =

0.0

A(5,4,10)

105.6773

-DE/DX =

0.0

A(6,4,10)

110.7375

-DE/DX =

0.0

A(4,6,7)

109.5832

-DE/DX =

0.0

A(4,6,8)

110.8533

-DE/DX =

0.0

A(4,6,9)

109.9423

-DE/DX =

0.0

A(7,6,8)

108.8781

-DE/DX =

0.0

A(7,6,9)

108.8695

-DE/DX =

0.0

A(8,6,9)

108.6757

-DE/DX =

0.0

A(4,10,11)

126.624

-DE/DX =

0.0

A(4,10,12)

110.7331

-DE/DX =

0.0

A(11,10,12)

122.628

-DE/DX =

0.0

A(10,12,13)

105.5879

-DE/DX =

0.0

D(2,1,4,5)

-61.2956

-DE/DX =

0.0

D(2,1,4,6)

61.3089

-DE/DX =

0.0

-177.8112

-DE/DX =

0.0

D(3,1,4,5)

55.2286

-DE/DX =

0.0

D(3,1,4,6)

177.8331

-DE/DX =

0.0

D(3,1,4,10)

-61.287

-DE/DX =

0.0

-DE/DX =

0.0

!
! R10
!
! R11
!
! R12
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
! A6
!
! A7
!
! A8
!
! A9
!
! A10
!
! A11
!
! A12
!
! A13
!
! A14
!
! A15
!
! A16
!
! A17
!
! A18
!
! A19
!
! D1
!
! D2
!
! D3

D(2,1,4,10)

!
! D4
!
! D5
!
! D6
!
! D7
!

D(1,4,6,7)

56.5575

! D8

D(1,4,6,8)

176.757

-DE/DX =

0.0

D(1,4,6,9)

-63.0625

-DE/DX =

0.0

-DE/DX =

0.0

!
! D9
!
! D10

D(5,4,6,7)

-178.528

!
! D11

D(5,4,6,8)

-58.3285

-DE/DX =

0.0

D(5,4,6,9)

61.852

-DE/DX =

0.0

D(10,4,6,7)

-62.535

-DE/DX =

0.0

-DE/DX =

0.0

!
! D12
!
! D13
!
! D14

D(10,4,6,8)

57.6644

!
! D15

D(10,4,6,9)

177.845

-DE/DX =

0.0

D(1,4,10,11)

-128.9825

-DE/DX =

0.0

D(1,4,10,12)

52.4057

-DE/DX =

0.0

D(5,4,10,11)

109.6775

-DE/DX =

0.0

D(5,4,10,12)

-68.9343

-DE/DX =

0.0

D(6,4,10,11)

-8.5125

-DE/DX =

0.0

D(6,4,10,12)

172.8757

-DE/DX =

0.0

D(4,10,12,13)

-179.4669

-DE/DX =

0.0

-DE/DX =

0.0

!
! D16
!
! D17
!
! D18
!
! D19
!
! D20
!
! D21
!
! D22
!
! D23

D(11,10,12,13)

1.856

!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.105540 -0.219582 -0.156142
2
1
0
0.190583 -0.180869
0.858883
3
1
0
1.032502 -0.427554 -0.523758
4
6
0
-0.816989 -1.304091 -0.511693
5
1
0
-0.468350 -2.299222 -0.179873
6
6
0
-2.190779 -1.033551
0.075544
7
1
0
-2.551592 -0.063256 -0.269821
8
1
0
-2.901923 -1.803517 -0.228840
9
1
0
-2.133805 -1.021461
1.168212
10
6
0
-0.884718 -1.377165 -2.024090
11
8
0
-1.892991 -1.388010 -2.706239
12
8
0
0.366195 -1.462817 -2.559698
13
1
0
0.235362 -1.496797 -3.529895
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 H
1.019317 0.000000
3 H
1.018653 1.637491 0.000000

4
5
6
7
8
9
10
11
12
13

C
H
C
H
H
H
C
O
O
H

1.467527 2.038457 2.046725 0.000000


2.157502 2.449618 2.423625 1.105414 0.000000
2.447306 2.647938 3.334058 1.518335 2.152655
2.664153 2.967714 3.611499 2.146397 3.057373
3.399848 3.657830 4.178511 2.162494 2.484029
2.722423 2.490996 3.638817 2.153129 2.494744
2.410360 3.301352 2.613138 1.515675 2.103494
3.444175 4.302158 3.774150 2.445578 3.040138
2.718576 3.655260 2.379241 2.370536 2.656992
3.609756 4.582035 3.288704 3.202206 3.515927
6
7
8
9
10
6 C
0.000000
7 H
1.091300 0.000000
8 H
1.091431 1.775646 0.000000
9 H
1.094218 1.777819 1.775773 0.000000
10 C
2.496464 2.753595 2.733828 3.446379 0.000000
11 O
2.820042 2.850414 2.707046 3.899194 1.217399
12 O
3.696876 3.964315 4.028594 4.510222 1.363450
13 H
4.370349 4.522194 4.564384 5.283096 1.880516
11
12
13
11 O
0.000000
12 O
2.265169 0.000000
13 H
2.284761 0.979568 0.000000
Stoichiometry
C3H7NO2
Framework group C1[X(C3H7NO2)]
Deg. of freedom
33
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.999140
1.345176 -0.418861
2
1
0
-1.944190
1.641653 -0.178054
3
1
0
-0.375421
2.110978 -0.169514
4
6
0
-0.659696
0.158674
0.375258
5
1
0
-0.670433
0.345671
1.464688
6
6
0
-1.615952 -0.975714
0.052646
7
1
0
-1.590103 -1.182432 -1.018584
8
1
0
-1.339972 -1.882343
0.594016
9
1
0
-2.635538 -0.695934
0.334569
10
6
0
0.766517 -0.230043
0.040463
11
8
0
1.160523 -1.334508 -0.286607
12
8
0
1.603330
0.837199
0.180941
13
1
0
2.493600
0.507141 -0.059966
--------------------------------------------------------------------Rotational constants (GHZ):
5.0534524
3.3284147
2.1753294
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.62271 -20.56126 -15.55835 -11.39135 -11.28145
Alpha occ. eigenvalues -- -11.22105 -1.45965 -1.35635 -1.20006 -1.01628
Alpha occ. eigenvalues -- -0.91055 -0.78160 -0.70636 -0.69444 -0.66967
Alpha occ. eigenvalues -- -0.63986 -0.60012 -0.59032 -0.53104 -0.52572
Alpha occ. eigenvalues -- -0.52068 -0.47953 -0.45330 -0.40432
Alpha virt. eigenvalues -0.17210 0.21762 0.24090 0.27920 0.28826
Alpha virt. eigenvalues -0.30165 0.33410 0.33754 0.40327 0.42593
Alpha virt. eigenvalues -0.43598 0.51042 0.53211 0.74092 0.75654
Alpha virt. eigenvalues -0.76248 0.78568 0.84627 0.87397 0.92167
Alpha virt. eigenvalues -0.93701 0.96709 0.98025 1.00129 1.05676
Alpha virt. eigenvalues -1.09272 1.11884 1.13005 1.16060 1.16762
Alpha virt. eigenvalues -1.18886 1.20307 1.21604 1.23757 1.26038
Alpha virt. eigenvalues -1.31313 1.34511 1.37129 1.39365 1.48423
Alpha virt. eigenvalues -1.60247 1.63587 1.68227 1.74810 1.83646
Alpha virt. eigenvalues -1.90309 1.95963 2.02016 2.02637 2.05489
Alpha virt. eigenvalues -2.09410 2.11650 2.16993 2.21172 2.24399
Alpha virt. eigenvalues -2.26333 2.30519 2.36039 2.45239 2.48340
Alpha virt. eigenvalues -2.52887 2.62535 2.65565 2.68310 2.75153
Alpha virt. eigenvalues -2.83617 2.87406 2.92625 2.97820 3.01073
Alpha virt. eigenvalues -3.12854 3.22416 3.35243 3.46915 4.18672
Alpha virt. eigenvalues -4.25003 4.51732 4.65105 4.78659 5.00832
Condensed to atoms (all electrons):
1
2
3
4
5
6
1 N
7.093477 0.325979 0.322042 0.261839 -0.042797 -0.069574
2 H
0.325979 0.386772 -0.022791 -0.032881 -0.003183 -0.004594
3 H
0.322042 -0.022791 0.366084 -0.027027 -0.001736 0.005234
4 C
0.261839 -0.032881 -0.027027 5.061462 0.396173 0.340117
5 H -0.042797 -0.003183 -0.001736 0.396173 0.557065 -0.044621
6 C -0.069574 -0.004594 0.005234 0.340117 -0.044621 5.129557
7 H
0.002367 -0.000238 -0.000084 -0.035625 0.004448 0.389236
8 H
0.003761 -0.000098 -0.000132 -0.032840 0.000393 0.387788
9 H -0.002520 0.002549 -0.000122 -0.038059 -0.003282 0.387527
10 C -0.059051 0.005739 -0.008689 0.351884 -0.043329 -0.053513
11 O
0.000934 -0.000074 0.000070 -0.071006 0.001439 0.002899
12 O
0.000241 -0.000010 0.006032 -0.096735 0.000647 0.002677
13 H -0.000366 0.000021 -0.000133 0.007630 -0.000427 -0.000210
7
8
9
10
11
12
1 N
0.002367 0.003761 -0.002520 -0.059051 0.000934 0.000241
2 H -0.000238 -0.000098 0.002549 0.005739 -0.000074 -0.000010
3 H -0.000084 -0.000132 -0.000122 -0.008689 0.000070 0.006032
4 C -0.035625 -0.032840 -0.038059 0.351884 -0.071006 -0.096735
5 H
0.004448 0.000393 -0.003282 -0.043329 0.001439 0.000647
6 C
0.389236 0.387788 0.387527 -0.053513 0.002899 0.002677
7 H
0.495043 -0.020097 -0.025406 -0.005761 0.001785 -0.000027
8 H -0.020097 0.503025 -0.025629 -0.003719 0.002258 0.000033
9 H -0.025406 -0.025629 0.542888 0.005201 0.000227 -0.000035
10 C -0.005761 -0.003719 0.005201 4.143165 0.586957 0.285992
11 O
0.001785 0.002258 0.000227 0.586957 8.121618 -0.080342
12 O -0.000027 0.000033 -0.000035 0.285992 -0.080342 8.364844
13 H -0.000009 -0.000007 0.000004 -0.012032 0.008093 0.245081
13
1 N -0.000366
2 H
0.000021

3 H -0.000133
4 C
0.007630
5 H -0.000427
6 C -0.000210
7 H -0.000009
8 H -0.000007
9 H
0.000004
10 C -0.012032
11 O
0.008093
12 O
0.245081
13 H
0.282036
Mulliken atomic charges:
1
1 N -0.836331
2 H
0.342811
3 H
0.361252
4 C -0.084933
5 H
0.179210
6 C -0.472521
7 H
0.194367
8 H
0.185265
9 H
0.156659
10 C
0.807156
11 O -0.574858
12 O -0.728398
13 H
0.470321
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.132269
2 H
0.000000
3 H
0.000000
4 C
0.094278
5 H
0.000000
6 C
0.063770
7 H
0.000000
8 H
0.000000
9 H
0.000000
10 C
0.807156
11 O -0.574858
12 O -0.258077
13 H
0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 580.4308
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
-0.6594
Y=
1.9813
Z=
1.7886 Tot=
2.7494
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -29.8136 YY= -38.8064 ZZ= -37.8249
XY=
1.5099 XZ=
-1.7220 YZ=
0.2079
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
5.6681 YY=
-3.3248 ZZ=
-2.3433
XY=
1.5099 XZ=
-1.7220 YZ=
0.2079
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
21.7823 YYY=
14.5233 ZZZ=
1.9348 XYY=
-6.7074
XXY=
9.3778 XXZ=
0.0026 XZZ=
4.6919 YZZ=
-2.5019
YYZ=
2.9828 XYZ=
-4.0376
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -310.9944 YYYY= -243.9347 ZZZZ= -64.5456 XXXY=
-2.4053
XXXZ=
-5.4870 YYYX=
-4.6789 YYYZ=
-0.6504 ZZZX=
-2.1029

ZZZY=
5.2625 XXYY= -110.2267 XXZZ= -78.8716 YYZZ= -57.1578
XXYZ=
-1.1381 YYXZ=
-1.1285 ZZXY=
1.7680
N-N= 2.494148993046D+02 E-N=-1.255145432235D+03 KE= 3.209478740349D+02
Final structure in terms of initial Z-matrix:
N
H,1,B1
H,1,B2,2,A1
C,1,B3,3,A2,2,D1,0
H,4,B4,1,A3,3,D2,0
C,4,B5,1,A4,3,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
H,6,B8,4,A7,1,D6,0
C,4,B9,1,A8,6,D7,0
O,10,B10,4,A9,1,D8,0
O,10,B11,4,A10,1,D9,0
H,12,B12,10,A11,4,D10,0
Variables:
B1=1.01931672
B2=1.0186525
B3=1.46752682
B4=1.10541428
B5=1.51833453
B6=1.09129958
B7=1.09143129
B8=1.09421842
B9=1.51567474
B10=1.21739858
B11=1.36345011
B12=0.97956848
A1=106.9296533
A2=109.49548364
A3=113.22139737
A4=110.08424447
A5=109.58324198
A6=110.85331393
A7=109.94226014
A8=107.78673161
A9=126.62396058
A10=110.73306176
A11=105.58787893
D1=-117.6823586
D2=55.22857316
D3=177.83314263
D4=56.55752396
D5=176.75697956
D6=-63.06245757
D7=120.87980785
D8=-128.98246214
D9=52.40574242
D10=-179.46687394
Test job not archived.
1|1|UNPC-UNK|FOpt|RMP2-FC|6-31G(d)|C3H7N1O2|PCUSER|02-Jul-2014|0||# MP
2/6-31G(D) OPT TEST||ATOMO NEUTRO||0,1|N,0.9686176546,0.9038594388,1.1
081705828|H,1.0536609226,0.9425729773,2.1231954469|H,1.8955800456,0.69
58880404,0.7405545537|C,0.0460885602,-0.1806489486,0.7526194478|H,0.39
47279231,-1.1757803518,1.0844399192|C,-1.3277017517,0.0898907058,1.339
8572322|H,-1.6885141295,1.0601856713,0.9944923916|H,-2.0388450595,-0.6
800753328,1.0354729974|H,-1.2707271476,0.1019806277,2.4325244601|C,-0.

0216404239,-0.2537229402,-0.7597769559|O,-1.0299132844,-0.2645678209,1.4419261488|O,1.2292727577,-0.3393753861,-1.2953850937|H,1.098439769,
-0.3733549493,-2.2655822528||Version=x86-Win32-G03RevB.01|State=1-A|HF
=-321.8598859|MP2=-322.7673384|RMSD=9.942e-009|RMSF=7.674e-006|Dipole=
0.6989093,-0.4316131,0.4340831|PG=C01 [X(C3H7N1O2)]||@
The number of Unix installations has grown to 10,
with more expected.
-- The Unix Programmer's Manual,
2nd Edition, June, 1972.
Job cpu time: 0 days 0 hours 20 minutes 39.0 seconds.
File lengths (MBytes): RWF=
318 Int=
0 D2E=
0 Chk=
1
Normal termination of Gaussian 03 at Wed Jul 02 17:13:48 2014.

8 Scr=