Professional Documents
Culture Documents
exe PID=
2080.
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
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)
-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
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
3
4
5
6
7
8
9
10
11
12
13
H
C
H
C
H
H
H
C
O
O
H
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
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
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
13 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) (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.
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
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
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
13 H
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
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.
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
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
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
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
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
8
9
10
11
12
13
H
H
C
O
O
H
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.
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
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.
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
D19
D20
D21
D22
D23
-0.07799
0.97942
-2.14892
3.13099
0.00215
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.
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
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.
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
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
12 O
13 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) (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.
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
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.
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
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.
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
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
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.
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
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
7
8
9
10
11
12
13
H
H
H
C
O
O
H
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
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.
D16
D17
D18
D19
D20
D21
D22
D23
-1.50857
1.61114
2.65762
-0.50586
0.55675
-2.60673
-3.14046
-0.01995
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
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.
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
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
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
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.
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
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.
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
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
7
8
9
10
11
12
13
H
H
H
C
O
O
H
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
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.
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
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.
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
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
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
11 O
12 O
13 H
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
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)
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
D21
D22
D23
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
4
5
6
7
8
9
10
11
12
13
C
H
C
H
H
H
C
O
O
H
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
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
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
13 H
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
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
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (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=