Atomo Neutro 1

8/11/2019 Atomo Neutro 1

1/190

Entering Link 1 = C:\G03W\l1.exe PID= 2080.Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved.This is the Gaussian(R) 03 program. It is based on thethe Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),the Gaussian 86(TM) system (copyright 1986, Carnegie MellonUniversity), and the Gaussian 82(TM) system (copyright 1983,Carnegie Mellon University). Gaussian is a federally registeredtrademark of Gaussian, Inc.This software contains proprietary and confidential information,including trade secrets, belonging to Gaussian, Inc.This software is provided under written license and may beused, copied, transmitted, or stored only in accord with thatwritten license.The following legend is applicable only to US Government

contracts under DFARS:RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subjectto restrictions as set forth in subparagraph (c)(1)(ii) of theRights in Technical Data and Computer Software clause at DFARS252.227-7013.Gaussian, Inc.Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USAThe following legend is applicable only to US Government

contracts under FAR:RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subjectto restrictions as set forth in subparagraph (c) of theCommercial Computer Software - Restricted Rights clause at FAR52.227-19.Gaussian, Inc.Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

---------------------------------------------------------------Warning -- This program may not be used in any manner thatcompetes with the business of Gaussian, Inc. or will provideassistance to any competitor of Gaussian, Inc. The licenseeof this program is prohibited from giving any competitor ofGaussian, Inc. access to this program. By using this program,the user acknowledges that Gaussian, Inc. is engaged in thebusiness of creating and licensing software in the field ofcomputational chemistry and represents and warrants to thelicensee that it is not a competitor of Gaussian, Inc. and that


2/190


3/190

Charge = 0 Multiplicity = 1NH 1 B1H 1 B2 2 A1C 1 B3 3 A2 2 D1 0H 4 B4 1 A3 3 D2 0C 4 B5 1 A4 3 D3 0H 6 B6 4 A5 1 D4 0H 6 B7 4 A6 1 D5 0H 6 B8 4 A7 1 D6 0C 4 B9 1 A8 6 D7 0O 10 B10 4 A9 1 D8 0O 10 B11 4 A10 1 D9 0H 12 B12 10 A11 4 D10 0 Variables: B1 1.B2 1.B3 1.47B4 1.07B5 1.54B6 1.07B7 1.07B8 1.07B9 1.54

B10 1.2584B11 1.43B12 0.96A1 109.4712A2 109.47125A3 109.47123A4 109.4712A5 109.4712A6 109.4712A7 109.47123A8 109.4712A9 120.22695A10 119.88653

A11 109.5D1 -119.99999D2 59.88888D3 179.88887D4 55.14538D5 175.14539D6 -64.85461D7 120.00001D8 -60.35315D9 119.64685D10 162.90911

8 tetrahedral angles replaced.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) !-------------------------- --------------------------! Name Definition Value Derivative Info.


4/190

!--------------------------------------------------------------------------------! R1 R(1,2) 1.0 estimate D2E/DX2!! R2 R(1,3) 1.0 estimate D2E/DX2!! R3 R(1,4) 1.47 estimate D2E/DX2!! R4 R(4,5) 1.07 estimate D2E/DX2!! R5 R(4,6) 1.54 estimate D2E/DX2!! R6 R(4,10) 1.54 estimate D2E/DX2!! R7 R(6,7) 1.07 estimate D2E/DX2!! R8 R(6,8) 1.07 estimate D2E/DX2!! R9 R(6,9) 1.07 estimate D2E/DX2!! R10 R(10,11) 1.2584 estimate D2E/DX2!! R11 R(10,12) 1.43 estimate D2E/DX2

!! R12 R(12,13) 0.96 estimate D2E/DX2!! A1 A(2,1,3) 109.4712 estimate D2E/DX2!! A2 A(2,1,4) 109.4712 estimate D2E/DX2!! A3 A(3,1,4) 109.4712 estimate D2E/DX2!! A4 A(1,4,5) 109.4712 estimate D2E/DX2!! A5 A(1,4,6) 109.4712 estimate D2E/DX2!

! A6 A(1,4,10) 109.4712 estimate D2E/DX2!! A7 A(5,4,6) 109.4712 estimate D2E/DX2!! A8 A(5,4,10) 109.4712 estimate D2E/DX2!! A9 A(6,4,10) 109.4712 estimate D2E/DX2!! A10 A(4,6,7) 109.4712 estimate D2E/DX2!! A11 A(4,6,8) 109.4712 estimate D2E/DX2!! A12 A(4,6,9) 109.4712 estimate D2E/DX2

!! A13 A(7,6,8) 109.4712 estimate D2E/DX2!! A14 A(7,6,9) 109.4712 estimate D2E/DX2!! A15 A(8,6,9) 109.4712 estimate D2E/DX2!! A16 A(4,10,11) 120.2269 estimate D2E/DX2!! A17 A(4,10,12) 119.8865 estimate D2E/DX2


5/190

!! A18 A(11,10,12) 119.8865 estimate D2E/DX2!! A19 A(10,12,13) 109.5 estimate D2E/DX2!! D1 D(2,1,4,5) -60.1111 estimate D2E/DX2!! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2!! D3 D(2,1,4,10) 179.8889 estimate D2E/DX2!! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2!! D5 D(3,1,4,6) 179.8889 estimate D2E/DX2!! D6 D(3,1,4,10) -60.1111 estimate D2E/DX2!! D7 D(1,4,6,7) 55.1454 estimate D2E/DX2!! D8 D(1,4,6,8) 175.1454 estimate D2E/DX2!! D9 D(1,4,6,9) -64.8546 estimate D2E/DX2!! D10 D(5,4,6,7) 175.1454 estimate D2E/DX2

!! D11 D(5,4,6,8) -64.8546 estimate D2E/DX2!! D12 D(5,4,6,9) 55.1454 estimate D2E/DX2!! D13 D(10,4,6,7) -64.8546 estimate D2E/DX2!! D14 D(10,4,6,8) 55.1454 estimate D2E/DX2!! D15 D(10,4,6,9) 175.1454 estimate D2E/DX2!! D16 D(1,4,10,11) -60.3532 estimate D2E/DX2!

! D17 D(1,4,10,12) 119.6468 estimate D2E/DX2!! D18 D(5,4,10,11) 179.6469 estimate D2E/DX2!! D19 D(5,4,10,12) -0.3531 estimate D2E/DX2!! D20 D(6,4,10,11) 59.6469 estimate D2E/DX2!! D21 D(6,4,10,12) -120.3531 estimate D2E/DX2!! D22 D(4,10,12,13) 162.9091 estimate D2E/DX2!! D23 D(11,10,12,13) -17.0909 estimate D2E/DX2

!--------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07Number of steps in this run= 64 maximum allowed number of steps= 100.GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)


6/190

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 0.000000Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest 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


7/190

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 2.4124659Standard 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 functions 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=FOne-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Harris functional with IExCor= 205 diagonalized for initial guess.

ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Initial 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 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06

HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-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):


8/190

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+00ANorm= 0.1132028100D+01E2 = -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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)The electronic state is 1-A.

Alpha occ. eigenvalues -- -20.61663 -20.56024 -15.55548 -11.40286 -11.28889Alpha occ. eigenvalues -- -11.22533 -1.42472 -1.33278 -1.20306 -1.02381Alpha occ. eigenvalues -- -0.90865 -0.78541 -0.70931 -0.68291 -0.66187Alpha occ. eigenvalues -- -0.64083 -0.60135 -0.57117 -0.54434 -0.53885Alpha occ. eigenvalues -- -0.52797 -0.46428 -0.44304 -0.40327Alpha virt. eigenvalues -- 0.14845 0.21564 0.22798 0.28354 0.29373Alpha virt. eigenvalues -- 0.30389 0.33015 0.34244 0.36124 0.39537Alpha virt. eigenvalues -- 0.42766 0.50092 0.52038 0.73047 0.73715Alpha virt. eigenvalues -- 0.75824 0.77554 0.84171 0.86218 0.88972Alpha virt. eigenvalues -- 0.92977 0.94921 0.98725 1.00411 1.07979


9/190

Alpha virt. eigenvalues -- 1.10202 1.13801 1.14263 1.16365 1.18100Alpha virt. eigenvalues -- 1.20449 1.22048 1.23979 1.25956 1.27323Alpha virt. eigenvalues -- 1.29069 1.32812 1.38851 1.40385 1.45367Alpha virt. eigenvalues -- 1.57942 1.61178 1.66466 1.72979 1.73987Alpha virt. eigenvalues -- 1.89424 1.91316 2.02444 2.02797 2.06795Alpha virt. eigenvalues -- 2.07747 2.09704 2.12813 2.22027 2.23557Alpha virt. eigenvalues -- 2.28185 2.32312 2.36266 2.42017 2.51802Alpha virt. eigenvalues -- 2.53812 2.60445 2.63960 2.69706 2.72184Alpha virt. eigenvalues -- 2.79712 2.85008 2.90973 2.95176 2.96151Alpha virt. eigenvalues -- 3.09662 3.15862 3.31125 3.33190 4.17882Alpha virt. eigenvalues -- 4.21865 4.52935 4.60595 4.72066 5.00468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.046290 0.332148 0.329940 0.277851 -0.051486 -0.064209 2 H 0.332148 0.375795 -0.022705 -0.033901 -0.002618 -0.003824 3 H 0.329940 -0.022705 0.378767 -0.033903 -0.001518 0.005272 4 C 0.277851 -0.033901 -0.033903 5.006207 0.408108 0.341618 5 H -0.051486 -0.002618 -0.001518 0.408108 0.553544 -0.044625 6 C -0.064209 -0.003824 0.005272 0.341618 -0.044625 5.123614 7 H 0.001910 -0.000151 -0.000083 -0.033914 0.004400 0.387792 8 H 0.003814 -0.000074 -0.000148 -0.036693 0.000817 0.387772 9 H -0.001969 0.002000 -0.000101 -0.037357 -0.004368 0.392544 10 C -0.053098 0.005679 -0.004005 0.324065 -0.054599 -0.036684 11 O 0.002252 -0.000054 0.000453 -0.076291 0.002945 -0.000126

12 O 0.000660 -0.000053 0.000348 -0.054150 0.003959 0.000697 13 H -0.000100 0.000004 -0.000024 0.004537 -0.000264 -0.000232 7 8 9 10 11 12 1 N 0.001910 0.003814 -0.001969 -0.053098 0.002252 0.000660 2 H -0.000151 -0.000074 0.002000 0.005679 -0.000054 -0.000053 3 H -0.000083 -0.000148 -0.000101 -0.004005 0.000453 0.000348 4 C -0.033914 -0.036693 -0.037357 0.324065 -0.076291 -0.054150 5 H 0.004400 0.000817 -0.004368 -0.054599 0.002945 0.003959 6 C 0.387792 0.387772 0.392544 -0.036684 -0.000126 0.000697 7 H 0.466963 -0.020741 -0.024200 -0.005487 0.004409 0.000099 8 H -0.020741 0.520075 -0.024693 -0.004418 -0.000041 0.000374 9 H -0.024200 -0.024693 0.523849 0.004823 0.000097 -0.000042 10 C -0.005487 -0.004418 0.004823 4.267017 0.529831 0.269171

11 O 0.004409 -0.000041 0.000097 0.529831 8.164114 -0.073765 12 O 0.000099 0.000374 -0.000042 0.269171 -0.073765 8.356967 13 H -0.000005 -0.000023 0.000004 -0.009013 0.006021 0.247976 13 1 N -0.000100 2 H 0.000004 3 H -0.000024 4 C 0.004537 5 H -0.000264 6 C -0.000232 7 H -0.000005 8 H -0.000023 9 H 0.000004

10 C -0.009013 11 O 0.006021 12 O 0.247976 13 H 0.279524Mulliken atomic charges: 1 1 N -0.824006 2 H 0.347754 3 H 0.347707 4 C -0.056179


10/190

5 H 0.185706 6 C -0.489609 7 H 0.219007 8 H 0.173979 9 H 0.169412 10 C 0.766718 11 O -0.559844 12 O -0.752239 13 H 0.471594Sum of Mulliken charges= 0.00000Atomic 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 0.000000Sum of Mulliken charges= 0.00000Electronic spatial extent (au): = 604.3027Charge= 0.0000 electronsDipole moment (field-independent basis, Debye): X= -0.8982 Y= -0.0962 Z= -3.0442 Tot= 3.1754Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3133 YY= -33.0169 ZZ= -43.3506 XY= 1.8801 XZ= 1.5075 YZ= 0.3596Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9136 YY= 2.2100 ZZ= -8.1237 XY= 1.8801 XZ= 1.5075 YZ= 0.3596Octapole 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= -4.9083Hexadecapole moment (field-independent basis, Debye-Ang**3):XXXX= -311.3432 YYYY= -163.0620 ZZZZ= -147.2650 XXXY= 26.2021XXXZ= 1.6490 YYYX= 12.2850 YYYZ= 2.1830 ZZZX= -0.9933ZZZY= 3.1658 XXYY= -95.2883 XXZZ= -104.8342 YYZZ= -55.8014XXYZ= 0.9320 YYXZ= 1.7198 ZZXY= -1.7743N-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


11/190

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

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Internal Forces: Max 0.059542882 RMS 0.014106771Search for a local minimum.Step number 1 out of a maximum of 64All 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 --- 1000.000001000.000001000.000001000.00000RFO step: Lambda=-2.69838254D-02.Linear search not attempted -- first point.Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863Iteration 1 RMS(Cart)= 0.05625579 RMS(Int)= 0.00206350Iteration 2 RMS(Cart)= 0.00180218 RMS(Int)= 0.00014824Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00014804Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014804Variable 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


12/190

A14 1.91063 0.00131 0.00000 0.00423 0.00418 1.91481 A15 1.91063 -0.00196 0.00000 -0.00941 -0.00941 1.90123 A16 2.09836 0.01820 0.00000 0.05671 0.05666 2.15501 A17 2.09241 -0.03083 0.00000 -0.09607 -0.09612 1.99629 A18 2.09241 0.01263 0.00000 0.03936 0.03931 2.13172 A19 1.91114 -0.02009 0.00000 -0.09274 -0.09274 1.81840 D1 -1.04914 0.00017 0.00000 -0.00038 -0.00069 -1.04983 D2 1.04526 0.00253 0.00000 0.03069 0.03088 1.07614 D3 3.13965 -0.00016 0.00000 -0.00643 -0.00628 3.13337 D4 1.04526 -0.00194 0.00000 -0.02652 -0.02685 1.01841 D5 3.13965 0.00043 0.00000 0.00456 0.00472 -3.13881 D6 -1.04914 -0.00226 0.00000 -0.03257 -0.03244 -1.08157 D7 0.96247 -0.00354 0.00000 -0.03009 -0.03001 0.93246 D8 3.05686 -0.00294 0.00000 -0.02400 -0.02396 3.03290 D9 -1.13193 -0.00305 0.00000 -0.02504 -0.02501 -1.15693 D10 3.05686 0.00256 0.00000 0.03411 0.03407 3.09093 D11 -1.13193 0.00315 0.00000 0.04021 0.04011 -1.09181 D12 0.96247 0.00305 0.00000 0.03916 0.03907 1.00154 D13 -1.13193 0.00076 0.00000 0.01040 0.01045 -1.12147 D14 0.96247 0.00136 0.00000 0.01650 0.01650 0.97897 D15 3.05686 0.00125 0.00000 0.01545 0.01546 3.07232 D16 -1.05336 0.00140 0.00000 0.01183 0.01167 -1.04169 D17 2.08823 0.00208 0.00000 0.03043 0.03032 2.11856 D18 3.13543 -0.00238 0.00000 -0.03258 -0.03261 3.10282

D19 -0.00616 -0.00169 0.00000 -0.01398 -0.01396 -0.02012 D20 1.04103 -0.00029 0.00000 -0.01411 -0.01399 1.02704 D21 -2.10056 0.00040 0.00000 0.00450 0.00466 -2.09590 D22 2.84330 0.00472 0.00000 0.10021 0.10029 2.94359 D23 -0.29829 0.00541 0.00000 0.11875 0.11867 -0.17963 Item Value Threshold Converged?Maximum Force 0.059543 0.000450 NORMS Force 0.014107 0.000300 NOMaximum Displacement 0.236591 0.001800 NORMS Displacement 0.056759 0.001200 NOPredicted change in Energy=-1.445071D-02GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.005834 -0.000409 -0.036095 2 1 0 0.010125 -0.009029 0.977699 3 1 0 0.952871 0.015435 -0.367761 4 6 0 -0.689914 -1.211705 -0.505836 5 1 0 -0.189842 -2.128915 -0.178798 6 6 0 -2.130389 -1.211098 0.002007 7 1 0 -2.600235 -0.273309 -0.284701 8 1 0 -2.687703 -2.044167 -0.424482

9 1 0 -2.129770 -1.304988 1.087193 10 6 0 -0.716658 -1.179853 -2.017557 11 8 0 -1.250594 -0.287025 -2.665532 12 8 0 -0.106904 -2.256902 -2.619314 13 1 0 -0.366119 -2.185929 -3.554234--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013957 0.000000


13/190

3 H 1.014578 1.643055 0.000000 4 C 1.468285 2.034051 2.055159 0.000000 5 H 2.141205 2.423094 2.437157 1.094668 0.000000 6 C 2.445599 2.641732 3.338803 1.527375 2.154252 7 H 2.620533 2.911611 3.565786 2.139817 3.043762 8 H 3.394143 3.658712 4.183175 2.165819 2.511345 9 H 2.734009 2.504126 3.655555 2.149333 2.458640 10 C 2.412995 3.297059 2.633983 1.512292 2.135249 11 O 2.923270 3.865207 3.197888 2.415301 3.271330 12 O 3.431470 4.243245 3.369885 2.428811 2.445277 13 H 4.157355 5.041713 4.091375 3.216626 3.380517 6 7 8 9 10 6 C 0.000000 7 H 1.087384 0.000000 8 H 1.089264 1.778518 0.000000 9 H 1.089241 1.779830 1.772805 0.000000 10 C 2.465410 2.715230 2.677675 3.413505 0.000000 11 O 2.956977 2.736800 3.189848 3.986495 1.225602 12 O 3.472682 3.949905 3.394564 4.328547 1.376207 13 H 4.087762 4.397640 3.899384 5.042754 1.869878 11 12 13 11 O 0.000000 12 O 2.278284 0.000000 13 H 2.275505 0.972782 0.000000

Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -1.314322 -1.200952 0.243949 2 1 0 -2.263794 -1.267980 -0.105504

3 1 0 -0.843020 -2.078346 0.050499 4 6 0 -0.637432 -0.094030 -0.443368 5 1 0 -0.594123 -0.237923 -1.527673 6 6 0 -1.361607 1.214756 -0.134298 7 1 0 -1.443707 1.320810 0.944784 8 1 0 -0.813497 2.062278 -0.543903 9 1 0 -2.356201 1.189490 -0.577683 10 6 0 0.772362 0.001650 0.095475 11 8 0 1.032572 0.203490 1.276006 12 8 0 1.755385 -0.134367 -0.857997 13 1 0 2.570999 0.131110 -0.399084---------------------------------------------------------------------Rotational constants (GHZ): 5.1681811 2.6450493 2.5499767

Standard basis: 6-31G(d) (6D, 7F)There are 104 symmetry adapted basis functions of A symmetry.Integral buffers will be 262144 words long.Raffenetti 1 integral format.Two-electron integral symmetry is turned on. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0323180188 Hartrees.NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F


14/190

One-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.

Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(RHF) = -321.852388830 A.U. after 14 cycles Convg = 0.6475D-08 -V/T = 2.0029 S**2 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-based method using ON**2 memory for 18 occupieds at a time.Estimated scratch disk usage= 42249368 words.

Actual scratch disk usage= 39172248 words.JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.Spin components of T(2) and E(2): alpha-alpha T2 = 0.3654753804D-01 E2= -0.1189864865D+00 alpha-beta T2 = 0.2044101178D+00 E2= -0.6708540150D+00 beta-beta T2 = 0.3654753804D-01 E2= -0.1189864865D+00ANorm= 0.1130267753D+01E2 = -0.9088269880D+00 EUMP2 = -0.32276121581833D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF.Petite list used in FoFDir.

MinBra= 0 MaxBra= 2 Meth= 1.IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0.AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6.


15/190

1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15.Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12.Inverted reduced A of dimension 16 with in-core refinement.End of Minotr Frequency-dependent properties file 721 does not exist.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.008893705 0.000871201 -0.005401949 2 1 0.002347297 0.000028636 0.003871390 3 1 0.004032343 -0.000766421 0.001398448 4 6 0.005505101 0.000172054 0.001908123 5 1 0.000676899 -0.004751159 -0.001660836 6 6 0.005646586 0.000819384 -0.002150744 7 1 -0.001303596 0.001990687 -0.000749297

8 1 -0.001953791 -0.002435428 0.000326979 9 1 -0.001567949 -0.000206108 0.003241953 10 6 -0.004001352 0.009547629 -0.013834534 11 8 0.004597601 -0.011620814 0.004489838 12 8 -0.007561171 0.004122758 0.016371608 13 1 0.002475738 0.002227580 -0.007810979-------------------------------------------------------------------Cartesian Forces: Max 0.016371608 RMS 0.005462179

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Internal Forces: Max 0.012842269 RMS 0.003490185Search for a local minimum.

Step number 2 out of a maximum of 64All quantities printed in internal units (Hartrees-Bohrs-Radians)Update second derivatives using D2CorX and points 1 2Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00498 0.00766 0.01277 Eigenvalues --- 0.04297 0.05058 0.05210 0.05625 0.05791 Eigenvalues --- 0.06134 0.15871 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16533 0.17242 0.17630 0.23234 Eigenvalues --- 0.25144 0.28514 0.29526 0.35718 0.37218 Eigenvalues --- 0.37230 0.37230 0.37684 0.40660 0.47482 Eigenvalues --- 0.47703 0.55031 0.786861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000

Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000RFO step: Lambda=-2.59113569D-03.Quartic linear search produced a step of 0.26270.Iteration 1 RMS(Cart)= 0.04866484 RMS(Int)= 0.00914172Iteration 2 RMS(Cart)= 0.01060596 RMS(Int)= 0.00026038Iteration 3 RMS(Cart)= 0.00023996 RMS(Int)= 0.00008041Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008041Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total)


16/190

R1 1.91610 0.00391 0.00693 0.00329 0.01022 1.92632 R2 1.91727 0.00334 0.00724 0.00150 0.00874 1.92601 R3 2.77466 -0.00110 -0.00085 -0.00296 -0.00381 2.77084 R4 2.06862 0.00379 0.01225 0.00004 0.01228 2.08091 R5 2.88632 -0.00055 -0.00627 0.00436 -0.00190 2.88442 R6 2.85782 0.00095 -0.01376 0.01903 0.00527 2.86309 R7 2.05486 0.00248 0.00863 -0.00063 0.00800 2.06286 R8 2.05841 0.00273 0.00956 -0.00074 0.00883 2.06724 R9 2.05837 0.00325 0.00955 0.00099 0.01054 2.06891 R10 2.31605 -0.01284 -0.01628 -0.00451 -0.02080 2.29526 R11 2.60065 -0.01097 -0.02671 -0.00612 -0.03283 2.56783 R12 1.83829 0.00701 0.00635 0.00954 0.01589 1.85418 A1 1.88821 -0.00204 -0.00589 -0.02364 -0.02965 1.85856 A2 1.89673 0.00122 -0.00365 0.00636 0.00265 1.89938 A3 1.92682 0.00010 0.00425 -0.01182 -0.00763 1.91919 A4 1.96364 0.00174 0.01393 0.00277 0.01673 1.98037 A5 1.90996 -0.00189 -0.00018 -0.01067 -0.01101 1.89895 A6 1.88669 0.00052 -0.00629 0.01343 0.00713 1.89382 A7 1.90904 0.00020 -0.00042 -0.00091 -0.00144 1.90761 A8 1.90114 -0.00150 -0.00249 -0.01478 -0.01726 1.88388 A9 1.89197 0.00093 -0.00490 0.01068 0.00571 1.89768 A10 1.89672 -0.00020 -0.00366 0.00347 -0.00019 1.89652 A11 1.93055 0.00114 0.00523 0.00199 0.00720 1.93775 A12 1.90783 0.00196 -0.00074 0.01589 0.01511 1.92293

A13 1.91269 -0.00038 0.00054 -0.00328 -0.00272 1.90997 A14 1.91481 -0.00084 0.00110 -0.00709 -0.00602 1.90879 A15 1.90123 -0.00169 -0.00247 -0.01097 -0.01349 1.88773 A16 2.15501 0.00839 0.01488 0.02539 0.04009 2.19511 A17 1.99629 -0.01037 -0.02525 -0.02340 -0.04883 1.94746 A18 2.13172 0.00199 0.01033 -0.00135 0.00879 2.14052 A19 1.81840 0.00199 -0.02436 0.04543 0.02107 1.83947 D1 -1.04983 0.00045 -0.00018 -0.00209 -0.00234 -1.05217 D2 1.07614 0.00054 0.00811 -0.00892 -0.00081 1.07533 D3 3.13337 0.00090 -0.00165 0.00561 0.00393 3.13731 D4 1.01841 -0.00124 -0.00705 -0.03395 -0.04101 0.97740 D5 -3.13881 -0.00115 0.00124 -0.04078 -0.03948 3.10490 D6 -1.08157 -0.00079 -0.00852 -0.02625 -0.03474 -1.11631

D7 0.93246 -0.00005 -0.00788 0.05438 0.04651 0.97897 D8 3.03290 0.00005 -0.00630 0.05377 0.04746 3.08036 D9 -1.15693 -0.00008 -0.00657 0.05155 0.04498 -1.11195 D10 3.09093 0.00100 0.00895 0.05023 0.05918 -3.13307 D11 -1.09181 0.00111 0.01054 0.04961 0.06012 -1.03169 D12 1.00154 0.00098 0.01026 0.04739 0.05765 1.05919 D13 -1.12147 -0.00015 0.00275 0.03814 0.04091 -1.08057 D14 0.97897 -0.00005 0.00433 0.03752 0.04185 1.02082 D15 3.07232 -0.00018 0.00406 0.03530 0.03938 3.11170 D16 -1.04169 0.00105 0.00307 0.04639 0.04946 -0.99223 D17 2.11856 0.00108 0.00797 0.00825 0.01606 2.13462 D18 3.10282 -0.00048 -0.00857 0.04371 0.03525 3.13807 D19 -0.02012 -0.00044 -0.00367 0.00557 0.00186 -0.01826

D20 1.02704 -0.00040 -0.00368 0.04706 0.04351 1.07055 D21 -2.09590 -0.00036 0.00122 0.00892 0.01011 -2.08578 D22 2.94359 0.00418 0.02635 0.22442 0.25052 -3.08907 D23 -0.17963 0.00414 0.03117 0.18652 0.21794 0.03832 Item Value Threshold Converged?Maximum Force 0.012842 0.000450 NORMS Force 0.003490 0.000300 NOMaximum Displacement 0.281937 0.001800 NORMS Displacement 0.056573 0.001200 NOPredicted change in Energy=-2.603149D-03


17/190

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 0.000000Stoichiometry C3H7NO2

Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z---------------------------------------------------------------------


18/190

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 2.5672634Standard 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 functions 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=FOne-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Requested 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 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80


19/190

Disk-based method using ON**2 memory for 18 occupieds at a time.Estimated scratch disk usage= 42271208 words.Actual scratch disk usage= 39212520 words.JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.Spin components of T(2) and E(2): alpha-alpha T2 = 0.3639001179D-01 E2= -0.1188274107D+00 alpha-beta T2 = 0.2037154325D+00 E2= -0.6700334888D+00 beta-beta T2 = 0.3639001179D-01 E2= -0.1188274107D+00ANorm= 0.1129820984D+01E2 = -0.9076883102D+00 EUMP2 = -0.32276294812493D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF.Petite list used in FoFDir.MinBra= 0 MaxBra= 2 Meth= 1.IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0.AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5.

1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15.Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12.Inverted reduced A of dimension 16 with in-core refinement.End of Minotr Frequency-dependent properties file 721 does not exist.

***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.000737569 0.000619311 -0.002354172 2 1 -0.000134930 -0.000489394 -0.000051364 3 1 0.000690947 -0.000052704 0.000482707 4 6 -0.001599822 -0.002501645 0.004997665 5 1 -0.000447951 0.000156463 -0.001570788 6 6 0.000236866 0.000056691 -0.000469189 7 1 -0.000223741 -0.000185762 0.000212098 8 1 0.000128160 0.000033129 0.000334298

9 1 -0.000061805 0.000417306 -0.000371874 10 6 0.003583739 0.002876039 0.001121711 11 8 -0.002736064 0.002960950 -0.001675394 12 8 0.003020520 -0.002987642 -0.001346690 13 1 -0.001718351 -0.000902742 0.000690991-------------------------------------------------------------------Cartesian Forces: Max 0.004997665 RMS 0.001681926

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.


20/190

Internal Forces: Max 0.004187840 RMS 0.001037028Search for a local minimum.Step number 3 out of a maximum of 64All quantities printed in internal units (Hartrees-Bohrs-Radians)Update second derivatives using D2CorX and points 2 3Trust test= 6.65D-01 RLast= 3.89D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00239 0.00495 0.00763 0.02102 Eigenvalues --- 0.04346 0.05035 0.05217 0.05538 0.05722 Eigenvalues --- 0.06133 0.15543 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16479 0.17166 0.17379 0.21952 Eigenvalues --- 0.25235 0.28507 0.29444 0.35677 0.37222 Eigenvalues --- 0.37230 0.37236 0.37705 0.42032 0.47293 Eigenvalues --- 0.47702 0.54894 0.797561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000RFO step: Lambda=-9.12891437D-04.Quartic linear search produced a step of -0.17617.Iteration 1 RMS(Cart)= 0.05485109 RMS(Int)= 0.00312409Iteration 2 RMS(Cart)= 0.00382647 RMS(Int)= 0.00184500Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00184500Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184500Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total) R1 1.92632 -0.00005 -0.00180 0.00314 0.00134 1.92766 R2 1.92601 0.00050 -0.00154 0.00352 0.00198 1.92800 R3 2.77084 -0.00064 0.00067 -0.00278 -0.00211 2.76873 R4 2.08091 -0.00076 -0.00216 0.00199 -0.00018 2.08073 R5 2.88442 -0.00018 0.00034 -0.00084 -0.00050 2.88392 R6 2.86309 0.00118 -0.00093 0.00606 0.00513 2.86822 R7 2.06286 -0.00012 -0.00141 0.00208 0.00067 2.06353 R8 2.06724 -0.00021 -0.00155 0.00212 0.00057 2.06780 R9 2.06891 -0.00039 -0.00186 0.00233 0.00048 2.06939 R10 2.29526 0.00419 0.00366 -0.00202 0.00164 2.29690 R11 2.56783 0.00396 0.00578 -0.00219 0.00359 2.57142 R12 1.85418 -0.00074 -0.00280 0.00420 0.00140 1.85558

A1 1.85856 -0.00009 0.00522 -0.01448 -0.00927 1.84929 A2 1.89938 -0.00099 -0.00047 -0.00559 -0.00606 1.89332 A3 1.91919 0.00050 0.00134 -0.00197 -0.00063 1.91856 A4 1.98037 0.00066 -0.00295 0.01393 0.01094 1.99131 A5 1.89895 0.00022 0.00194 -0.00284 -0.00093 1.89802 A6 1.89382 -0.00123 -0.00126 -0.00674 -0.00799 1.88583 A7 1.90761 -0.00003 0.00025 0.00433 0.00455 1.91215 A8 1.88388 -0.00027 0.00304 -0.01144 -0.00837 1.87551 A9 1.89768 0.00065 -0.00101 0.00236 0.00134 1.89903 A10 1.89652 0.00046 0.00003 0.00254 0.00258 1.89910 A11 1.93775 0.00007 -0.00127 0.00321 0.00194 1.93969 A12 1.92293 -0.00004 -0.00266 0.00472 0.00206 1.92500 A13 1.90997 -0.00014 0.00048 -0.00064 -0.00017 1.90980

A14 1.90879 -0.00033 0.00106 -0.00479 -0.00373 1.90506 A15 1.88773 -0.00004 0.00238 -0.00521 -0.00283 1.88491 A16 2.19511 -0.00032 -0.00706 0.01355 -0.00129 2.19382 A17 1.94746 -0.00101 0.00860 -0.01863 -0.01779 1.92968 A18 2.14052 0.00135 -0.00155 0.00802 -0.00140 2.13912 A19 1.83947 -0.00020 -0.00371 0.00759 0.00388 1.84335 D1 -1.05217 -0.00040 0.00041 -0.02000 -0.01964 -1.07181 D2 1.07533 0.00017 0.00014 -0.00717 -0.00703 1.06830 D3 3.13731 0.00037 -0.00069 -0.00976 -0.01042 3.12688 D4 0.97740 -0.00079 0.00723 -0.04171 -0.03452 0.94287


21/190

D5 3.10490 -0.00023 0.00695 -0.02888 -0.02191 3.08298 D6 -1.11631 -0.00002 0.00612 -0.03147 -0.02531 -1.14162 D7 0.97897 -0.00061 -0.00819 0.05371 0.04552 1.02449 D8 3.08036 -0.00043 -0.00836 0.05653 0.04818 3.12853 D9 -1.11195 -0.00047 -0.00792 0.05516 0.04724 -1.06471 D10 -3.13307 0.00034 -0.01043 0.07199 0.06156 -3.07151 D11 -1.03169 0.00051 -0.01059 0.07481 0.06422 -0.96747 D12 1.05919 0.00048 -0.01016 0.07345 0.06328 1.12247 D13 -1.08057 0.00037 -0.00721 0.06205 0.05485 -1.02572 D14 1.02082 0.00054 -0.00737 0.06487 0.05751 1.07832 D15 3.11170 0.00051 -0.00694 0.06351 0.05657 -3.11492 D16 -0.99223 -0.00092 -0.00871 -0.11729 -0.12562 -1.11786 D17 2.13462 0.00072 -0.00283 0.10552 0.10236 2.23698 D18 3.13807 -0.00082 -0.00621 -0.12313 -0.12901 3.00906 D19 -0.01826 0.00083 -0.00033 0.09968 0.09897 0.08071 D20 1.07055 -0.00099 -0.00766 -0.12317 -0.13047 0.94008 D21 -2.08578 0.00066 -0.00178 0.09964 0.09751 -1.98828 D22 -3.08907 -0.00250 -0.04413 -0.10547 -0.14914 3.04497 D23 0.03832 -0.00093 -0.03840 0.10928 0.07042 0.10874 Item Value Threshold Converged?Maximum Force 0.004188 0.000450 NORMS Force 0.001037 0.000300 NOMaximum Displacement 0.220750 0.001800 NORMS Displacement 0.055222 0.001200 NO

Predicted change in Energy=-5.887162D-04GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.005370 0.002917 -0.018773 2 1 0 0.001932 -0.033062 1.000640 3 1 0 0.973466 0.001031 -0.306508 4 6 0 -0.675789 -1.199114 -0.521086 5 1 0 -0.177180 -2.140898 -0.243962

6 6 0 -2.112381 -1.210899 -0.006253 7 1 0 -2.616523 -0.304773 -0.348573 8 1 0 -2.654797 -2.088735 -0.370312 9 1 0 -2.123338 -1.236384 1.088468 10 6 0 -0.699844 -1.125489 -2.036907 11 8 0 -1.285820 -0.289997 -2.697165 12 8 0 -0.201580 -2.269833 -2.578948 13 1 0 -0.333740 -2.182659 -3.548033--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020074 0.000000

3 H 1.020252 1.629011 0.000000 4 C 1.465149 2.033381 2.050960 0.000000 5 H 2.162446 2.454402 2.432233 1.101074 0.000000 6 C 2.431667 2.621346 3.328871 1.526103 2.160187 7 H 2.649823 2.958126 3.603236 2.143841 3.054946 8 H 3.393825 3.628155 4.187539 2.175001 2.481384 9 H 2.692144 2.443864 3.614879 2.165052 2.526074 10 C 2.414221 3.303420 2.657686 1.517799 2.125767 11 O 2.983142 3.924039 3.302168 2.435970 3.266974 12 O 3.429051 4.225874 3.420752 2.367722 2.338670


22/190

13 H 4.164162 5.042209 4.121259 3.201056 3.308041 6 7 8 9 10 6 C 0.000000 7 H 1.091974 0.000000 8 H 1.094234 1.784505 0.000000 9 H 1.095072 1.782194 1.771154 0.000000 10 C 2.475099 2.682854 2.743579 3.436074 0.000000 11 O 2.961802 2.699421 3.244041 3.991002 1.215465 12 O 3.375094 3.829880 3.305925 4.267448 1.360734 13 H 4.080696 4.355927 3.936246 5.059173 1.880197 11 12 13 11 O 0.000000 12 O 2.260377 0.000000 13 H 2.283112 0.981932 0.000000Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z

--------------------------------------------------------------------- 1 7 0 -1.370875 -1.166100 0.234427 2 1 0 -2.326649 -1.171898 -0.121962 3 1 0 -0.971545 -2.070103 -0.019009 4 6 0 -0.633233 -0.089869 -0.432112 5 1 0 -0.559965 -0.204838 -1.524714 6 6 0 -1.302896 1.241191 -0.102229 7 1 0 -1.304724 1.375380 0.981466 8 1 0 -0.773625 2.076123 -0.571386 9 1 0 -2.335493 1.247503 -0.466766 10 6 0 0.780449 -0.076504 0.120189 11 8 0 1.090134 0.163822 1.270708 12 8 0 1.689327 -0.105657 -0.892080

13 1 0 2.566517 -0.003705 -0.462736---------------------------------------------------------------------Rotational constants (GHZ): 5.1712704 2.6569060 2.5767077Standard 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 functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.6184180702 Hartrees.NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F

One-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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)


23/190

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)Harris functional with IExCor= 205 diagonalized for initial guess.ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Requested 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 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0

NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-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+00ANorm= 0.1130081432D+01E2 = -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.


24/190

Inverted reduced A of dimension 16 with in-core refinement.End of Minotr Frequency-dependent properties file 721 does not exist.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.001063201 0.000268403 0.001804108 2 1 -0.000218682 0.000617171 -0.000083773 3 1 -0.000092331 0.000056474 0.000117045 4 6 0.005968433 0.003111894 0.002088667 5 1 0.000110635 0.000895586 -0.000058519 6 6 -0.000705400 -0.000052433 -0.001817890 7 1 0.000176380 -0.000335358 0.000359714 8 1 0.000473837 0.000358288 -0.000227138 9 1 0.000886382 0.000014161 -0.000487350 10 6 -0.022847310 -0.013016026 0.003175148 11 8 0.007267780 0.007725118 -0.002408465 12 8 0.008455610 0.000481453 -0.003871092 13 1 -0.000538534 -0.000124733 0.001409546-------------------------------------------------------------------Cartesian Forces: Max 0.022847310 RMS 0.004986429

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.Internal Forces: Max 0.005121988 RMS 0.002063198Search for a local minimum.Step number 4 out of a maximum of 64All quantities printed in internal units (Hartrees-Bohrs-Radians)Update second derivatives using D2CorX and points 2 4 3Trust test=-2.64D+00 RLast= 3.72D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00226 0.00239 0.00742 0.01571 0.04319 Eigenvalues --- 0.04541 0.04875 0.05252 0.05520 0.05692 Eigenvalues --- 0.06232 0.15654 0.15943 0.16000 0.16000 Eigenvalues --- 0.16046 0.16696 0.16985 0.17553 0.21924 Eigenvalues --- 0.24680 0.28556 0.29455 0.35775 0.37214 Eigenvalues --- 0.37223 0.37230 0.37692 0.40296 0.47285

Eigenvalues --- 0.47692 0.54841 0.780721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000RFO step: Lambda=-5.65251408D-04.Quartic linear search produced a step of -0.79222.Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.856Iteration 1 RMS(Cart)= 0.03643556 RMS(Int)= 0.00169269Iteration 2 RMS(Cart)= 0.00217342 RMS(Int)= 0.00006147Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00006138Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006138

Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92766 -0.00011 -0.00106 0.00018 -0.00088 1.92678 R2 1.92800 -0.00012 -0.00157 0.00118 -0.00039 1.92761 R3 2.76873 0.00175 0.00167 -0.00089 0.00079 2.76952 R4 2.08073 -0.00073 0.00014 -0.00179 -0.00165 2.07908 R5 2.88392 -0.00152 0.00040 -0.00166 -0.00126 2.88266 R6 2.86822 0.00157 -0.00407 0.00478 0.00071 2.86893 R7 2.06353 -0.00047 -0.00053 -0.00023 -0.00076 2.06277 R8 2.06780 -0.00045 -0.00045 -0.00041 -0.00086 2.06694


25/190

R9 2.06939 -0.00050 -0.00038 -0.00084 -0.00122 2.06817 R10 2.29690 0.00311 -0.00130 0.00499 0.00369 2.30059 R11 2.57142 0.00358 -0.00284 0.00936 0.00652 2.57793 R12 1.85558 -0.00133 -0.00111 -0.00118 -0.00229 1.85329 A1 1.84929 -0.00013 0.00734 -0.00528 0.00209 1.85138 A2 1.89332 0.00077 0.00480 -0.00641 -0.00160 1.89172 A3 1.91856 0.00012 0.00050 0.00138 0.00189 1.92045 A4 1.99131 -0.00077 -0.00867 0.01027 0.00163 1.99294 A5 1.89802 0.00032 0.00074 0.00119 0.00194 1.89996 A6 1.88583 0.00190 0.00633 -0.00853 -0.00220 1.88363 A7 1.91215 0.00062 -0.00360 0.00540 0.00182 1.91397 A8 1.87551 0.00022 0.00663 -0.00655 0.00006 1.87557 A9 1.89903 -0.00240 -0.00106 -0.00259 -0.00365 1.89538 A10 1.89910 0.00046 -0.00204 0.00325 0.00122 1.90032 A11 1.93969 -0.00037 -0.00153 0.00097 -0.00056 1.93913 A12 1.92500 -0.00127 -0.00164 -0.00197 -0.00360 1.92140 A13 1.90980 0.00011 0.00013 0.00075 0.00089 1.91069 A14 1.90506 0.00033 0.00295 -0.00278 0.00018 1.90524 A15 1.88491 0.00075 0.00224 -0.00034 0.00190 1.88681 A16 2.19382 0.00031 0.00102 0.00109 0.00225 2.19606 A17 1.92968 0.00220 0.01409 -0.00324 0.01098 1.94066 A18 2.13912 -0.00068 0.00111 0.00603 0.00727 2.14639 A19 1.84335 -0.00057 -0.00307 -0.00192 -0.00499 1.83836 D1 -1.07181 -0.00013 0.01556 -0.02589 -0.01030 -1.08211

D2 1.06830 0.00038 0.00557 -0.01092 -0.00535 1.06295 D3 3.12688 -0.00125 0.00826 -0.01811 -0.00986 3.11702 D4 0.94287 0.00021 0.02735 -0.03504 -0.00767 0.93520 D5 3.08298 0.00072 0.01736 -0.02007 -0.00272 3.08026 D6 -1.14162 -0.00091 0.02005 -0.02726 -0.00723 -1.14885 D7 1.02449 0.00030 -0.03606 0.03929 0.00323 1.02771 D8 3.12853 0.00050 -0.03817 0.04294 0.00477 3.13330 D9 -1.06471 0.00037 -0.03742 0.04185 0.00443 -1.06028 D10 -3.07151 -0.00004 -0.04877 0.05658 0.00781 -3.06370 D11 -0.96747 0.00016 -0.05088 0.06023 0.00936 -0.95811 D12 1.12247 0.00003 -0.05014 0.05915 0.00902 1.13149 D13 -1.02572 -0.00080 -0.04345 0.05027 0.00682 -1.01890 D14 1.07832 -0.00060 -0.04556 0.05392 0.00836 1.08668

D15 -3.11492 -0.00073 -0.04482 0.05284 0.00802 -3.10690 D16 -1.11786 0.00496 0.09952 0.00594 0.10537 -1.01248 D17 2.23698 -0.00433 -0.08109 -0.01458 -0.09561 2.14137 D18 3.00906 0.00463 0.10220 0.00253 0.10468 3.11374 D19 0.08071 -0.00465 -0.07841 -0.01799 -0.09631 -0.01560 D20 0.94008 0.00508 0.10336 0.00118 0.10446 1.04454 D21 -1.98828 -0.00421 -0.07725 -0.01934 -0.09652 -2.08479 D22 3.04497 0.00395 0.11815 -0.08025 0.03813 3.08310 D23 0.10874 -0.00512 -0.05579 -0.09936 -0.15538 -0.04664 Item Value Threshold Converged?Maximum Force 0.005122 0.000450 NORMS Force 0.002063 0.000300 NOMaximum Displacement 0.098165 0.001800 NO

RMS Displacement 0.036087 0.001200 NOPredicted change in Energy=-4.192432D-04GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.009999 -0.008324 -0.043165


26/190

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 0.000000Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest 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


27/190

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 2.5720701Standard 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 functions 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=FOne-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Requested 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 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104

NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-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


28/190

ANorm= 0.1130103846D+01E2 = -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

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Internal Forces: Max 0.001927076 RMS 0.000389528Search for a local minimum.Step number 5 out of a maximum of 64All quantities printed in internal units (Hartrees-Bohrs-Radians)Update second derivatives using D2CorX and points 2 4 3 5Trust 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


29/190

Eigenvalues --- 0.06250 0.15677 0.15948 0.16000 0.16023 Eigenvalues --- 0.16085 0.16695 0.17095 0.17637 0.21808 Eigenvalues --- 0.25442 0.28461 0.29444 0.35795 0.37208 Eigenvalues --- 0.37225 0.37230 0.37763 0.40594 0.47188 Eigenvalues --- 0.47704 0.54910 0.800991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000RFO step: Lambda=-3.55678445D-05.Quartic linear search produced a step of -0.24840.Iteration 1 RMS(Cart)= 0.01134327 RMS(Int)= 0.00011496Iteration 2 RMS(Cart)= 0.00011130 RMS(Int)= 0.00000746Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000746Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92678 0.00022 -0.00011 0.00035 0.00024 1.92702 R2 1.92761 0.00000 -0.00040 0.00036 -0.00004 1.92757 R3 2.76952 0.00019 0.00033 0.00013 0.00046 2.76998 R4 2.07908 -0.00022 0.00045 -0.00100 -0.00055 2.07853 R5 2.88266 -0.00025 0.00044 -0.00116 -0.00072 2.88194 R6 2.86893 0.00043 -0.00145 0.00251 0.00106 2.86999 R7 2.06277 -0.00013 0.00002 -0.00034 -0.00031 2.06245 R8 2.06694 -0.00014 0.00007 -0.00040 -0.00033 2.06661

R9 2.06817 0.00000 0.00018 -0.00030 -0.00012 2.06805 R10 2.30059 -0.00193 -0.00132 -0.00006 -0.00138 2.29921 R11 2.57793 -0.00030 -0.00251 0.00256 0.00005 2.57798 R12 1.85329 -0.00017 0.00022 -0.00064 -0.00042 1.85287 A1 1.85138 0.00005 0.00178 -0.00002 0.00177 1.85315 A2 1.89172 0.00046 0.00190 0.00056 0.00247 1.89419 A3 1.92045 -0.00026 -0.00031 -0.00011 -0.00042 1.92003 A4 1.99294 -0.00028 -0.00312 0.00020 -0.00291 1.99003 A5 1.89996 -0.00001 -0.00025 0.00072 0.00049 1.90045 A6 1.88363 0.00037 0.00253 -0.00031 0.00222 1.88585 A7 1.91397 0.00012 -0.00158 0.00162 0.00005 1.91402 A8 1.87557 0.00000 0.00206 -0.00165 0.00040 1.87598 A9 1.89538 -0.00020 0.00057 -0.00070 -0.00013 1.89525

A10 1.90032 0.00015 -0.00094 0.00178 0.00084 1.90116 A11 1.93913 -0.00023 -0.00034 -0.00069 -0.00103 1.93810 A12 1.92140 -0.00003 0.00038 -0.00099 -0.00061 1.92079 A13 1.91069 0.00007 -0.00018 0.00079 0.00062 1.91131 A14 1.90524 -0.00008 0.00088 -0.00129 -0.00041 1.90483 A15 1.88681 0.00011 0.00023 0.00036 0.00059 1.88740 A16 2.19606 0.00029 -0.00024 0.00059 0.00037 2.19643 A17 1.94066 0.00061 0.00169 0.00047 0.00218 1.94284 A18 2.14639 -0.00090 -0.00146 -0.00120 -0.00264 2.14375 A19 1.83836 0.00009 0.00028 -0.00026 0.00001 1.83837 D1 -1.08211 -0.00011 0.00744 -0.01492 -0.00748 -1.08958 D2 1.06295 -0.00016 0.00307 -0.01214 -0.00907 1.05388 D3 3.11702 -0.00019 0.00504 -0.01275 -0.00772 3.10931

D4 0.93520 0.00006 0.01048 -0.01468 -0.00419 0.93101 D5 3.08026 0.00001 0.00612 -0.01190 -0.00578 3.07448 D6 -1.14885 -0.00002 0.00808 -0.01251 -0.00443 -1.15329 D7 1.02771 0.00011 -0.01211 -0.00661 -0.01871 1.00900 D8 3.13330 0.00016 -0.01315 -0.00489 -0.01804 3.11526 D9 -1.06028 0.00013 -0.01283 -0.00553 -0.01836 -1.07864 D10 -3.06370 -0.00017 -0.01723 -0.00477 -0.02200 -3.08570 D11 -0.95811 -0.00012 -0.01828 -0.00305 -0.02133 -0.97945 D12 1.13149 -0.00015 -0.01796 -0.00369 -0.02165 1.10984 D13 -1.01890 -0.00022 -0.01532 -0.00625 -0.02156 -1.04047


30/190

D14 1.08668 -0.00017 -0.01636 -0.00453 -0.02089 1.06579 D15 -3.10690 -0.00019 -0.01604 -0.00517 -0.02121 -3.12811 D16 -1.01248 -0.00019 0.00503 -0.01420 -0.00918 -1.02166 D17 2.14137 0.00004 -0.00168 -0.00118 -0.00285 2.13851 D18 3.11374 -0.00008 0.00604 -0.01327 -0.00723 3.10651 D19 -0.01560 0.00015 -0.00066 -0.00025 -0.00090 -0.01650 D20 1.04454 -0.00011 0.00646 -0.01390 -0.00744 1.03710 D21 -2.08479 0.00012 -0.00025 -0.00087 -0.00112 -2.08591 D22 3.08310 0.00079 0.02757 0.00355 0.03113 3.11424 D23 -0.04664 0.00100 0.02110 0.01612 0.03721 -0.00943 Item Value Threshold Converged?Maximum Force 0.001927 0.000450 NORMS Force 0.000390 0.000300 NOMaximum Displacement 0.035758 0.001800 NORMS Displacement 0.011343 0.001200 NOPredicted change in Energy=-4.649130D-05GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.008916 -0.007784 -0.046138

2 1 0 0.002865 -0.020591 0.973449 3 1 0 0.967157 -0.024442 -0.341864 4 6 0 -0.696958 -1.212527 -0.519197 5 1 0 -0.198949 -2.152084 -0.238084 6 6 0 -2.124759 -1.208178 0.016679 7 1 0 -2.625375 -0.297578 -0.317018 8 1 0 -2.679964 -2.081096 -0.337905 9 1 0 -2.115019 -1.231928 1.110743 10 6 0 -0.748989 -1.159754 -2.036123 11 8 0 -1.261269 -0.279147 -2.701274 12 8 0 -0.157917 -2.256899 -2.591080 13 1 0 -0.262871 -2.145883 -3.559601---------------------------------------------------------------------

Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019735 0.000000 3 H 1.020024 1.630927 0.000000 4 C 1.465808 2.034319 2.052382 0.000000 5 H 2.161244 2.460041 2.428463 1.099911 0.000000 6 C 2.433451 2.617739 3.330125 1.525057 2.159771 7 H 2.646359 2.941033 3.602986 2.144015 3.054990 8 H 3.393855 3.628072 4.187044 2.172463 2.484037 9 H 2.696771 2.443690 3.614955 2.160551 2.517409 10 C 2.415530 3.304618 2.665446 1.518735 2.126078 11 O 2.948182 3.894672 3.255391 2.439489 3.271655

12 O 3.399625 4.211032 3.362830 2.382011 2.355687 13 H 4.120727 5.013584 4.045653 3.209929 3.322138 6 7 8 9 10 6 C 0.000000 7 H 1.091403 0.000000 8 H 1.093604 1.784475 0.000000 9 H 1.094366 1.781004 1.771675 0.000000 10 C 2.471656 2.686912 2.731571 3.431329 0.000000 11 O 2.999330 2.746962 3.293210 4.020965 1.216687 12 O 3.430553 3.885698 3.386507 4.310952 1.364211


31/190

13 H 4.139529 4.417240 4.028134 5.106651 1.878762 11 12 13 11 O 0.000000 12 O 2.267385 0.000000 13 H 2.284345 0.980497 0.000000Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -1.306025 -1.202737 0.240961 2 1 0 -2.266833 -1.255316 -0.096594 3 1 0 -0.864975 -2.085142 -0.018438 4 6 0 -0.635014 -0.088746 -0.435322 5 1 0 -0.562169 -0.205950 -1.526543 6 6 0 -1.372534 1.204906 -0.106189 7 1 0 -1.387965 1.337890 0.976972 8 1 0 -0.884208 2.064992 -0.572836

9 1 0 -2.401225 1.154960 -0.476236 10 6 0 0.779625 0.008598 0.108622 11 8 0 1.084722 0.178857 1.274064 12 8 0 1.703215 -0.096760 -0.889853 13 1 0 2.573589 0.002404 -0.449412---------------------------------------------------------------------Rotational constants (GHZ): 5.1636427 2.6459727 2.5676445Standard basis: 6-31G(d) (6D, 7F)There are 104 symmetry adapted basis functions of A symmetry.Integral buffers will be 262144 words long.Raffenetti 1 integral format.Two-electron integral symmetry is turned on. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functio

ns 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3218431157 Hartrees.NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=FOne-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000


32/190

Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(RHF) = -321.854897338 A.U. after 13 cycles Convg = 0.1343D-08 -V/T = 2.0028 S**2 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-based method using ON**2 memory for 18 occupieds at a time.Estimated scratch disk usage= 42271208 words.Actual scratch disk usage= 39212520 words.JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.Spin components of T(2) and E(2): alpha-alpha T2 = 0.3646289191D-01 E2= -0.1189113604D+00 alpha-beta T2 = 0.2040910007D+00 E2= -0.6705133575D+00 beta-beta T2 = 0.3646289191D-01 E2= -0.1189113604D+00

ANorm= 0.1130051673D+01E2 = -0.9083360782D+00 EUMP2 = -0.32276323341576D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF.Petite list used in FoFDir.MinBra= 0 MaxBra= 2 Meth= 1.IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0.AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2.

1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15.

Inv2: IOpt= 1 Iter= 1 AM= 7.24D-16 Conv= 1.00D-12.Inverted reduced A of dimension 16 with in-core refinement.End of Minotr Frequency-dependent properties file 721 does not exist.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.000213045 -0.000119404 -0.000118118 2 1 -0.000111218 0.000081106 -0.000002722


33/190

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

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Internal Forces: Max 0.000537777 RMS 0.000100325Search for a local minimum.Step number 6 out of a maximum of 64All 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 --- 1000.000001000.000001000.000001000.00000RFO 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)= 0.00000014Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014Variable 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


34/190

A8 1.87598 0.00005 0.00003 0.00000 0.00003 1.87601 A9 1.89525 -0.00002 -0.00001 0.00024 0.00023 1.89548 A10 1.90116 -0.00005 0.00005 -0.00009 -0.00004 1.90112 A11 1.93810 0.00000 -0.00007 -0.00011 -0.00018 1.93792 A12 1.92079 0.00007 -0.00004 0.00072 0.00068 1.92147 A13 1.91131 -0.00001 0.00004 -0.00031 -0.00027 1.91104 A14 1.90483 0.00001 -0.00003 -0.00006 -0.00009 1.90474 A15 1.88740 -0.00003 0.00004 -0.00015 -0.00011 1.88729 A16 2.19643 0.00013 0.00002 0.00108 0.00111 2.19754 A17 1.94284 -0.00012 0.00014 -0.00102 -0.00088 1.94197 A18 2.14375 -0.00001 -0.00017 -0.00004 -0.00021 2.14354 A19 1.83837 -0.00011 0.00000 -0.00037 -0.00037 1.83800 D1 -1.08958 -0.00008 -0.00049 -0.01302 -0.01350 -1.10309 D2 1.05388 -0.00008 -0.00059 -0.01283 -0.01342 1.04046 D3 3.10931 -0.00007 -0.00050 -0.01234 -0.01284 3.09646 D4 0.93101 -0.00007 -0.00027 -0.01330 -0.01358 0.91743 D5 3.07448 -0.00007 -0.00038 -0.01312 -0.01349 3.06098 D6 -1.15329 -0.00006 -0.00029 -0.01263 -0.01292 -1.16620 D7 1.00900 0.00003 -0.00122 0.00033 -0.00089 1.00811 D8 3.11526 -0.00001 -0.00118 -0.00019 -0.00136 3.11390 D9 -1.07864 0.00001 -0.00120 0.00002 -0.00117 -1.07981 D10 -3.08570 -0.00001 -0.00143 -0.00014 -0.00157 -3.08728 D11 -0.97945 -0.00005 -0.00139 -0.00065 -0.00204 -0.98149 D12 1.10984 -0.00003 -0.00141 -0.00044 -0.00185 1.10799

D13 -1.04047 0.00004 -0.00140 0.00013 -0.00127 -1.04174 D14 1.06579 -0.00001 -0.00136 -0.00038 -0.00174 1.06405 D15 -3.12811 0.00001 -0.00138 -0.00017 -0.00155 -3.12966 D16 -1.02166 -0.00007 -0.00060 -0.01843 -0.01903 -1.04069 D17 2.13851 -0.00010 -0.00019 -0.01984 -0.02002 2.11849 D18 3.10651 0.00000 -0.00047 -0.01730 -0.01777 3.08874 D19 -0.01650 -0.00003 -0.00006 -0.01870 -0.01876 -0.03526 D20 1.03710 0.00000 -0.00048 -0.01771 -0.01820 1.01890 D21 -2.08591 -0.00003 -0.00007 -0.01912 -0.01919 -2.10510 D22 3.11424 0.00003 0.00203 0.00238 0.00441 3.11865 D23 -0.00943 0.00000 0.00242 0.00101 0.00344 -0.00599 Item Value Threshold Converged?Maximum Force 0.000538 0.000450 NO

RMS Force 0.000100 0.000300 YESMaximum Displacement 0.036523 0.001800 NORMS Displacement 0.009639 0.001200 NOPredicted change in Energy=-5.808964D-06GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.005685 -0.010918 -0.050069 2 1 0 -0.002117 -0.016292 0.969724

3 1 0 0.972577 -0.037328 -0.337793 4 6 0 -0.698681 -1.213709 -0.520417 5 1 0 -0.201976 -2.153957 -0.239697 6 6 0 -2.124877 -1.205488 0.018905 7 1 0 -2.623645 -0.293346 -0.313174 8 1 0 -2.683400 -2.076396 -0.335116 9 1 0 -2.113243 -1.230006 1.113040 10 6 0 -0.754007 -1.161975 -2.037437 11 8 0 -1.280596 -0.290624 -2.702720 12 8 0 -0.145411 -2.249330 -2.592035


35/190

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 0.000000Stoichiometry C3H7NO2Framework group C1[X(C3H7NO2)]Deg. of freedom 33Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest 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 2.5638428Standard 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.


36/190

Two-electron integral symmetry is turned on. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3412021635 Hartrees.NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=FOne-electron integrals computed using PRISM.NBasis= 104 RedAO= T NBF= 104NBsUse= 104 1.00D-06 NBFU= 104Initial 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 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1

ScaDFX= 1.000000 1.000000 1.000000 1.000000Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(RHF) = -321.854983445 A.U. after 16 cycles Convg = 0.8888D-08 -V/T = 2.0028 S**2 = 0.0000ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1

ScaDFX= 1.000000 1.000000 1.000000 1.000000Range of M.O.s used for correlation: 7 104NBasis= 104 NAE= 24 NBE= 24 NFC= 6 NFV= 0NROrb= 98 NOA= 18 NOB= 18 NVA= 80 NVB= 80Disk-based method using ON**2 memory for 18 occupieds at a time.Estimated scratch disk usage= 42271208 words.Ac

Atomo Neutro 1

Documents

Transcript of Atomo Neutro 1