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Gaussian计算AMBER力场Gaff电荷输出文件解读

(2017-10-10 20:30:00)

标签：

gaff

gaussian

电荷

计算化学

量子化学

分类：量子化学

Gaussian计算AMBER力场Gaff电荷输出文件解读

作者：shims

初始化环境变量

Entering Gaussian System, Link 0=g03

Input=ampicillinOptimizeBR.com

Output=ampicillinOptimizeBR.log

Initial command:

/home/sms/install/g03/l1.exe /tmp/Gau-75845.inp -scrdir=/tmp/

Entering Link 1 = /home/sms/install/g03/l1.exe PID= 75846.

版权信息

******************************************************************

引用说明

Cite this work as:

Gaussian 03, Revision E.01,

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,

K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,

V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,

G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,

R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,

H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,

V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,

O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,

P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,

V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,

O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,

J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,

J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,

I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,

C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,

B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,

Gaussian, Inc., Wallingford CT, 2004.

输入文件

******************************************

Gaussian 03: EM64T-G03RevE.01 11-Sep-2007

22-May-2017

******************************************

%nprocshared=16

Will use up to 16 processors via shared memory.

%mem=8GB

%chk=/tmp/ampicillinOptimizeBR.chk

------------------------------------------------------------

#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt

------------------------------------------------------------

1/18=20,38=1/1,3;

2/9=110,17=6,18=5,40=1/2;

3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;

4//1;

5/5=2,32=2,38=5/2;

6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2;

7//1,2,3,16;

1/18=20/3(3);

2/9=110/2;

6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2;

99//99;

2/9=110/2;

3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;

4/5=5,16=3/1;

5/5=2,32=2,38=5/2;

7//1,2,3,16;

1/18=20/3(-5);

2/9=110/2;

6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2,42=6/1,2;

99/9=1/99;

---------------------

remark line goes here

---------------------

Symbolic Z-matrix:

Charge = -1 Multiplicity = 1

O 19.961 24. 30.305

C 25.982 24.098 29.048

N 20.857 22.932 27.4

O 25.256 21.286 25.765

S 23.913 22.475 30.034

C 25.401 22.46 26.178

N 17.921 24.929 26.887

O 26.185 23.355 25.798

C 19.746 23.413 26.889

O 19.505 23.503 25.657

C 18.6 23.912 27.803

O 20.327 21.774 30.387

C 17.595 22.826 28.149

C 25.261 22.778 28.756

C 17.313 22.554 29.491

C 16.363 21.586 29.814

C 15.692 20.89 28.811

C 15.984 21.148 27.472

C 16.938 22.107 27.14

C 24.485 22.856 27.398

C 22.647 22.02 28.736

C 21.507 23.067 28.738

C 20.513 22.917 29.945

C 26.257 21.609 28.809

H 25.275 24.93 29.093

H 26.522 24.055 30.

H 26.694 24.291 28.241

H 21.568 22.586 26.734

H 18.258 25.877 27.052

H 18.283 24.564 25.942

H 16.907 24.897 26.967

H 18.979 24.392 28.711

H 17.879 23.065 30.264

H 16.165 21.365 30.857

H 14.959 20.133 29.07

H 15.487 20.589 26.686

H 17.196 22.266 26.098

H 24.162 23.892 27.259

H 22.21 21.055 28.991

H 21.937 24.071 28.781

H 26.676 21.515 29.816

H 25.779 20.664 28.547

H 27.072 21.78 28.1

H 23.624 21.053 27.158

N 23.316 21.978 27.454

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

初始化结构参数，包括初始结构的键长、键角、二面角等结构参数

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

-------------------------- --------------------------

! Name Definition Value Derivative Info. !

--------------------------------------------------------------------------------

! R1 R(1,23) 1.2678 estimate D2E/DX2 !

******************************************************************

! R49 R(44,45) 1.0189 estimate D2E/DX2 !

******************************************************************

! A82 A(21,45,44) 115.062 estimate D2E/DX2 !

! D1 D(25,2,14,5) -55.7084 estimate D2E/DX2 !

******************************************************************

! D121 D(40,22,23,12) -152.6411 estimate D2E/DX2 !

--------------------------------------------------------------------------------

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07

Number of steps in this run= 262 maximum allowed number of steps= 270.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

输入文件中的结构方向，即空间坐标

Input orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 19.961000 24.000000 30.305000

******************************************************************

45 7 0 23.316000 21.978000 27.454000

---------------------------------------------------------------------

距离矩阵

Distance matrix (angstroms):

1 2 3 4 5

1 O 0.000000

2 C 6.151593 0.000000

3 N 3.222183 5.508274 0.000000

4 O 7.484278 4.383208 4.973303 0.000000

5 S 4.244687 2.808396 4.060288 4.630522 0.000000

******************************************************************

45 N 4.844864 3.760690 2.638127 2.663679 2.694405

******************************************************************

Stoichiometry C16H20N3O5S(1-)

Framework group C1[X(C16H20N3O5S)]

Deg. of freedom 129

Full point group C1

Largest Abelian subgroup C1 NOp 1

Largest concise Abelian subgroup C1 NOp 1

标准坐标

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 -1.437785 -1.802832 1.659273

******************************************************************

45 7 0 2.018940 0.500259 -0.834626

---------------------------------------------------------------------

转动常数

Rotational constants (GHZ): 0.4164128 0.1073682 0.0977784

标准基组

Standard basis: 6-31G(d) (6D, 7F)

There are 419 symmetry adapted basis functions of A symmetry.

积分缓存需要的大小

Integral buffers will be 131072 words long.

Raffenetti 1 integral format.

双电子积分

Two-electron integral symmetry is turned on.

基函数

419 basis functions, 804 primitive gaussians, 419 cartesian basis functions

97 alpha electrons 97 beta electrons

nuclear repulsion energy 2454.6096092318 Hartrees.

NAtoms= 45 NActive= 45 NUniq= 45 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F

单电子积分使用PRISM方法

One-electron integrals computed using PRISM.

NBasis= 419 RedAO= T NBF= 419

NBsUse= 419 1.00D-06 NBFU= 419

Harris functional with IExCor= 205 diagonalized for initial guess.

ExpMin= 1.17D-01 ExpMax= 2.19D 04 ExpMxC= 3.30D 03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06

HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1

ScaDFX= 1.000000 1.000000 1.000000 1.000000

初始猜测轨道对称性

Initial guess orbital symmetries:

Occupied (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)

******************************************************************

初始猜测的电子态

The electronic state of the initial guess is 1-A.

RMS密度矩阵收敛条件

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

MAX密度矩阵收敛条件

Requested convergence on MAX density matrix=1.00D-06.

能量收敛条件

Requested convergence on energy=1.00D-06.

如果能量升高不做单独的处理

No special actions if energy rises.

迭代精度要求

Integral accuracy reduced to 1.0D-05 until final iterations.

收敛条件

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

SCF工作

SCF Done: E(RHF) = -1552.70309790 A.U. after 16 cycles

Convg = 0.2958D-08 -V/T = 2.0019

S**2 = 0.0000

使用SCF密度进行布局分析

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

轨道对称性

Orbital symmetries:

BldTbl: Degeneracy threshold= 1.00D-02

Occupied (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)

******************************************************************

电子态

The electronic state is 1-A.

Alpha occ. eigenvalues -- -91.79764 -20.47744 -20.36756 -20.36713 -20.31532

******************************************************************

Alpha occ. eigenvalues -- -0.20584 -0.20496

Alpha virt. eigenvalues -- 0.17591 0.19180 0.22216 0.24733 0.27040

******************************************************************

Alpha virt. eigenvalues -- 5.24188 5.32174

浓缩到原子

Condensed to atoms (all electrons):

1 2 3 4 5 6

1 O 8.518053 0.000000 0.000468 0.000000 -0.000355 0.000000

******************************************************************

Mulliken原子电荷

Mulliken atomic charges:

1 O -0.790207

******************************************************************

45 N -0.772696

Sum of Mulliken charges= -1.00000

氢原子电荷加和到就近的重原子上的电荷信息

Atomic charges with hydrogens summed into heavy atoms:

1 O -0.790207

******************************************************************

45 N -0.374774

Sum of Mulliken charges= -1.00000

Entering OneElI...

OneElI was handed********* working-precision words.

Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.

Requested accuracy = 0.1000D-12

PrsmSu: NPrtUS= 1 ThrOK=F

PRISM was handed 1072844766 working-precision words and 6973 shell-pairs

Electronic moments (au):

-194.00000000 -8.51933964 0.64892991 2.45070544

******************************************************************

390.05410089 4592.47491328 1232.59727859

Electronic spatial extent (au): = 11101.0532

Nuclear moments (au):

193.00000000 0.00000000 0.00000000 0.00000000

******************************************************************

256.97182096 -4576.28367207 -1713.73560589

Total moments (au):

-1.00000000 -8.51933964 0.64892991 2.45070544

******************************************************************

647.02592186 16.19124121 -481.13832729

Charge= -1.0000 electrons

偶极矩

Dipole moment (field-independent basis, Debye):

X= -21.6540 Y= 1.6494 Z= 6.2291 Tot= 22.5924

四级矩

Quadrupole moment (field-independent basis, Debye-Ang):

XX= -213.1300 YY= -199.4166 ZZ= -154.8304

XY= -54.1869 XZ= -0.9923 YZ= 20.9339

无踪迹四级矩

Traceless Quadrupole moment (field-independent basis, Debye-Ang):

XX= -24.0043 YY= -10.2910 ZZ= 34.2953

XY= -54.1869 XZ= -0.9923 YZ= 20.9339

八级矩

Octapole moment (field-independent basis, Debye-Ang**2):

XXX= -516.6552 YYY= 6.9899 ZZZ= 47.7794 XYY= -125.9969

XXY= -137.8973 XXZ= 73.3152 XZZ= -85.9461 YZZ= 36.4364

YYZ= 27.3025 XYZ= -15.0609

十六级矩

Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX=-13082.2791 YYYY= -2465.0908 ZZZZ= -1068.0944 XXXY= -1032.5339

XXXZ= 125.3093 YYYX= -193.0905 YYYZ= 71.4414 ZZZX= -96.5339

ZZZY= 149.1700 XXYY= -2661.6239 XXZZ= -2060.2484 YYZZ= -579.4660

XXYZ= 243.7010 YYXZ= 6.0984 ZZXY= -181.2198

N-N= 2.454609609232D 03 E-N=-8.587564995196D 03 KE= 1.549794883892D 03

Entering OneElI...

OneElI was handed********* working-precision words.

Calculate electrostatic properties

NBasis = 419 MinDer = 0 MaxDer = 0

NGrid = 45 NMatD = 1

Requested accuracy = 0.1000D-12

PrsmSu: NPrtUS= 16 ThrOK=T

PRISM was handed 66867666 working-precision words and 6099 shell-pairs

******************************************************************

PRISM was handed 66867666 working-precision words and 6099 shell-pairs

--------------------------------------------------------

Center ---- EFG at Nuclei ----

3XX-RR 3YY-RR 3ZZ-RR

--------------------------------------------------------

1 Atom 0.133832 0.625220 -0.759052

******************************************************************

45 Atom 0.049856 0.237605 -0.287461

--------------------------------------------------------

XY XZ YZ

--------------------------------------------------------

1 Atom 0.660829 0.736091 0.504300

******************************************************************

45 Atom -0.789570 -0.226174 0.251955

--------------------------------------------------------

主轴系统中原子核偶极矩

---------------------------------------------------------------------------------

Nuclear Quadrupole in Principal Axis System

---------------------------------------------------------------------------------

Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

Baa -1.1829 85.592 30.541 28.550 -0.4551 -0.0810 0.8868

1 O(17) Bbb -0.2307 16.694 5.957 5.569 -0.6718 0.6849 -0.2822

Bcc 1.4136 -102.286 -36.498 -34.119 0.5845 0.7241 0.3661

******************************************************************

Baa -0.6514 -25.123 -8.965 -8.380 0.7485 0.6631 0.0061

45 N(14) Bbb -0.3747 -14.452 -5.157 -4.821 0.1610 -0.1908 0.9683

Bcc 1.0261 39.575 14.122 13.201 -0.6432 0.7238 0.2496

---------------------------------------------------------------------------------

No NMR shielding tensors so no spin-rotation constants.

Leave Link 601 at Mon May 22 17:06:54 2017, MaxMem= 1073741824 cpu: 5.0

使用Merz-Kollman原子半径

Merz-Kollman atomic radii used.

Atom Element Radius

1 8 1.40

******************************************************************

45 7 1.50

Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200

使用SCF密度产生的电子性质

**********************************************************************

Electrostatic Properties Using The SCF Density

**********************************************************************

Atomic Center 1 is at -1.437785 -1.802832 1.659273

******************************************************************

Atomic Center 45 is at 2.018940 0.500259 -0.834626

ESP Fit Center 46 is at -1.437785 -1.802832 3.619273

******************************************************************

ESP Fit Center 9999 is at -5.846658 0.777891 3.556068

ESP Fit Center **** is at -5.572268 0.450885 3.556068

******************************************************************

ESP Fit Center **** is at 0.547872 0.765164 -3.413818

Entering OneElI...

OneElI was handed********* working-precision words.

Calculate electrostatic properties

NBasis = 419 MinDer = 0 MaxDer = 0

NGrid = 10854 NMatD = 1

Requested accuracy = 0.1000D-05

PrsmSu: NPrtUS= 16 ThrOK=T

PRISM was handed 66853270 working-precision words and 3809 shell-pairs

******************************************************************

PRISM was handed 66853270 working-precision words and 3809 shell-pairs

10879 points will be used for fitting atomic charges

Fitting point charges to eletrostatic potential

Charges from ESP fit, RMS= 0.00185 RRMS= 0.01760:

Charge= -1.00000 Dipole= -21.7056 1.6070 6.2503 Tot= 22.6447

原子电荷

1 O -0.847280

******************************************************************

45 N -0.652177

-----------------------------------------------------------------

静电性质

Electrostatic Properties (Atomic Units)

-----------------------------------------------------------------

Center Electric -------- Electric Field --------

Potential X Y Z

-----------------------------------------------------------------

1 Atom -22.510001

******************************************************************

45 Atom -18.473965

46 Fit -0.137214

******************************************************************

9999 Fit -0.006868

**** Fit -0.009326

******************************************************************

**** Fit -0.103074

-----------------------------------------------------------------

Leave Link 602 at Mon May 22 17:06:54 2017, MaxMem= 1073741824 cpu: 10.3

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.013691972 -0.025618631 -0.009278744

******************************************************************

45 7 0.009256028 -0.007035121 0.000846258

-------------------------------------------------------------------

Cartesian Forces: Max 0.034349638 RMS 0.008764567

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Internal Forces: Max 0.037496245 RMS 0.006205981

Search for a local minimum.

Step number 1 out of a maximum of 262

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Second derivative matrix not updated -- first step.

Eigenvalues --- 0.00230 0.00230 0.00236 0.00237 0.00281

******************************************************************

Eigenvalues --- 1000.000001000.00000

RFO step: Lambda=-1.78570003D-02.

Linear search not attempted -- first point.

Iteration 1 RMS(Cart)= 0.04058923 RMS(Int)= 0.00048213

Iteration 2 RMS(Cart)= 0.00109384 RMS(Int)= 0.00006537

Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006537

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

R1 2.39570 -0.03033 0.00000 -0.03857 -0.03856 2.35715

******************************************************************

R49 1.92539 -0.01572 0.00000 -0.03395 -0.03395 1.89144

A1 1.93836 0.00019 0.00000 0.00095 0.00095 1.93931

******************************************************************

A82 2.00821 -0.00123 0.00000 -0.01248 -0.01247 1.99574

D1 -0.97229 0.00049 0.00000 0.00538 0.00538 -0.96692

******************************************************************

D121 -2.66409 -0.00004 0.00000 0.00683 0.00680 -2.65729

Item Value Threshold Converged?

Maximum Force 0.037496 0.000450 NO

RMS Force 0.006206 0.000300 NO

Maximum Displacement 0.189621 0.001800 NO

RMS Displacement 0.040256 0.001200 NO

Predicted change in Energy=-9.463328D-03

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

重复

******************************************************************

Item Value Threshold Converged?

Maximum Force 0.000014 0.000450 YES

RMS Force 0.000003 0.000300 YES

Maximum Displacement 0.000983 0.001800 YES

RMS Displacement 0.000235 0.001200 YES

Predicted change in Energy=-3.456213D-09

Optimization completed.

-- Stationary point found.

优化结构之后的单数，键长，键角，二面角等

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

-------------------------- --------------------------

! Name Definition Value Derivative Info. !

--------------------------------------------------------------------------------

! R1 R(1,23) 1.2487 -DE/DX = 0.0 !

******************************************************************

! R49 R(44,45) 1.001 -DE/DX = 0.0 !

! A1 A(14,2,25) 111.0733 -DE/DX = 0.0 !

******************************************************************

! A82 A(21,45,44) 113.9617 -DE/DX = 0.0 !

! D1 D(25,2,14,5) -55.0667 -DE/DX = 0.0 !

******************************************************************

! D121 D(40,22,23,12) -156.024 -DE/DX = 0.0 !

--------------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

输入方位

Input orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 20.072524 23.916637 30.230005

******************************************************************

45 7 0 23.404036 21.973764 27.387694

---------------------------------------------------------------------

距离矩阵

Distance matrix (angstroms):

1 2 3 4 5

1 O 0.000000

2 C 5.937941 0.000000

3 N 3.213960 5.555930 0.000000

4 O 7.402022 4.348394 5.026271 0.000000

5 S 4.124604 2.786387 4.054300 4.581983 0.000000

******************************************************************

Stoichiometry C16H20N3O5S(1-)

Framework group C1[X(C16H20N3O5S)]

Deg. of freedom 129

Full point group C1

Largest Abelian subgroup C1 NOp 1

Largest concise Abelian subgroup C1 NOp 1

标准方位

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 -1.321473 -1.755510 1.593029

******************************************************************

45 7 0 2.092106 0.552914 -0.850560

---------------------------------------------------------------------

Rotational constants (GHZ): 0.4399562 0.1058838 0.0963147

**********************************************************************

布局分析

Population analysis using the SCF density.

**********************************************************************

轨道对称性

Orbital symmetries:

BldTbl: Degeneracy threshold= 1.00D-02

Occupied (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)

******************************************************************

电子态

The electronic state is 1-A.

Alpha occ. eigenvalues -- -91.79071 -20.46687 -20.36117 -20.36033 -20.30721

******************************************************************

Alpha virt. eigenvalues -- 0.17360 0.19280 0.21584 0.25685 0.26458

******************************************************************

浓缩到原子

Condensed to atoms (all electrons):

1 2 3 4 5 6

1 O 8.511294 0.000000 0.000647 0.000000 -0.000387 0.000000

******************************************************************

原子电荷

Mulliken atomic charges:

1 O -0.784518

******************************************************************

45 N -0.752287

Sum of Mulliken charges= -1.00000

合并氢原子后的原子电荷

Atomic charges with hydrogens summed into heavy atoms:

1 O -0.784518

******************************************************************

45 N -0.363374

Sum of Mulliken charges= -1.00000

Entering OneElI...

OneElI was handed********* working-precision words.

Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.

Requested accuracy = 0.1000D-12

PrsmSu: NPrtUS= 1 ThrOK=F

PRISM was handed 1072844381 working-precision words and 6966 shell-pairs

Electronic moments (au):

-194.00000000 -8.99839218 0.77507916 2.61497200

******************************************************************

Electronic spatial extent (au): = 11173.5198

Nuclear moments (au):

193.00000000 0.00000000 0.00000000 0.00000000

******************************************************************

Total moments (au):

-1.00000000 -8.99839218 0.77507916 2.61497200

******************************************************************

Charge= -1.0000 electrons

偶极矩

Dipole moment (field-independent basis, Debye):

X= -22.8716 Y= 1.9701 Z= 6.6466 Tot= 23.8992

四级矩

Quadrupole moment (field-independent basis, Debye-Ang):

XX= -215.9079 YY= -196.4298 ZZ= -152.7900

XY= -53.3028 XZ= -5.4321 YZ= 21.0511

无踪迹的四级矩

Traceless Quadrupole moment (field-independent basis, Debye-Ang):

XX= -27.5320 YY= -8.0539 ZZ= 35.5859

XY= -53.3028 XZ= -5.4321 YZ= 21.0511

八级矩

Octapole moment (field-independent basis, Debye-Ang**2):

XXX= -557.8622 YYY= 10.5396 ZZZ= 48.0877 XYY= -125.3569

XXY= -145.5159 XXZ= 67.6504 XZZ= -83.4231 YZZ= 40.4456

YYZ= 32.7427 XYZ= -21.9501

十六级矩

Hexadecapole moment (field-independent basis, Debye-Ang**3):

XXXX=-13425.9290 YYYY= -2363.5489 ZZZZ= -958.6595 XXXY= -1048.5545

XXXZ= 101.1017 YYYX= -175.3340 YYYZ= 80.7510 ZZZX= -125.3634

ZZZY= 140.2380 XXYY= -2676.0888 XXZZ= -2097.8728 YYZZ= -542.3691

XXYZ= 220.1122 YYXZ= -12.9067 ZZXY= -178.4250

N-N= 2.465718718510D 03 E-N=-8.611085034380D 03 KE= 1.551006136330D 03

Entering OneElI...

OneElI was handed********* working-precision words.

Calculate electrostatic properties

NBasis = 419 MinDer = 0 MaxDer = 0

NGrid = 45 NMatD = 1

Requested accuracy = 0.1000D-12

PrsmSu: NPrtUS= 16 ThrOK=T

PRISM was handed 66867100 working-precision words and 6099 shell-pairs

******************************************************************

PRISM was handed 66867100 working-precision words and 6099 shell-pairs

--------------------------------------------------------

Center ---- EFG at Nuclei ----

3XX-RR 3YY-RR 3ZZ-RR

--------------------------------------------------------

1 Atom 0.094401 0.647552 -0.741953

******************************************************************

45 Atom 0.016009 0.290320 -0.306329

--------------------------------------------------------

XY XZ YZ

--------------------------------------------------------

1 Atom 0.669530 0.663935 0.494351

******************************************************************

45 Atom -0.793858 -0.212882 0.237365

--------------------------------------------------------

在主轴系统中的原子核偶极矩

---------------------------------------------------------------------------------

Nuclear Quadrupole in Principal Axis System

---------------------------------------------------------------------------------

Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

Baa -1.1174 80.853 28.850 26.970 -0.4439 -0.0816 0.8924

1 O(17) Bbb -0.2698 19.524 6.967 6.512 0.6946 -0.6605 0.2851

Bcc 1.3872 -100.377 -35.817 -33.482 0.5662 0.7463 0.3498

******************************************************************

Baa -0.6528 -25.177 -8.984 -8.398 0.7689 0.6384 0.0351

45 N(14) Bbb -0.3817 -14.722 -5.253 -4.911 0.1215 -0.1998 0.9723

Bcc 1.0345 39.900 14.237 13.309 -0.6277 0.7433 0.2312

---------------------------------------------------------------------------------

No NMR shielding tensors so no spin-rotation constants.

Leave Link 601 at Mon May 22 17:17:58 2017, MaxMem= 1073741824 cpu: 5.0

原子半径

Merz-Kollman atomic radii used.

Atom Element Radius

1 8 1.40

******************************************************************

45 7 1.50

Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200

**********************************************************************

静电性质

Electrostatic Properties Using The SCF Density

**********************************************************************

Atomic Center 1 is at -1.321473 -1.755510 1.593029

******************************************************************

ESP Fit Center 9999 is at -6.432767 2.208970 1.852014

ESP Fit Center **** is at -6.508427 1.792047 1.852014

******************************************************************

ESP Fit Center **** is at 0.547872 0.765164 -3.413818

Entering OneElI...

OneElI was handed********* working-precision words.

Calculate electrostatic properties

NBasis = 419 MinDer = 0 MaxDer = 0

NGrid = 10854 NMatD = 1

Requested accuracy = 0.1000D-05

PrsmSu: NPrtUS= 16 ThrOK=T

PRISM was handed 66853642 working-precision words and 3827 shell-pairs

******************************************************************

PRISM was handed 66853642 working-precision words and 3827 shell-pairs

10809 points will be used for fitting atomic charges

Fitting point charges to eletrostatic potential

Charges from ESP fit, RMS= 0.00182 RRMS= 0.01714:

Charge= -1.00000 Dipole= -22.9189 1.9269 6.6698 Tot= 23.9473

拟合之后的电荷

1 O -0.854471

******************************************************************

45 N -0.621577

-----------------------------------------------------------------

静电性质

Electrostatic Properties (Atomic Units)

-----------------------------------------------------------------

Center Electric -------- Electric Field --------

Potential X Y Z

-----------------------------------------------------------------

1 Atom -22.516468

******************************************************************

9999 Fit -0.007260

**** Fit -0.010566

******************************************************************

**** Fit -0.103760

-----------------------------------------------------------------

Leave Link 602 at Mon May 22 17:17:59 2017, MaxMem= 1073741824 cpu: 10.2

任务完成，输出计算信息

Test job not archived.

1\1\GINC-COMPUTE-0-7\FOpt\RHF\6-31G(d)\C16H20N3O5S1(1-)\SMS\22-May-201

7\0\\#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt\\rem

ark line goes here\\-1,1\O,20.0725235288,23.9166367531,30.2300054574\C

,25.9062183696,24.1322695671,29.1434289092\N,20.83745157,22.7550414643

,27.3325715107\O,25.4276385496,21.4491227369,25.7551820648\S,23.895169

8171,22.3895675649,29.9696416309\C,25.502599203,22.5886700942,26.21833

26519\N,18.0127091581,24.8782326868,26.9150545988\O,26.2573273725,23.5

169368701,25.9287013966\C,19.7142821386,23.210420587,26.8358739798\O,1

9.4241673125,23.212441218,25.6441319632\C,18.641603455,23.7888929858,2

7.769661868\O,20.4220741829,21.7214883558,30.2984759053\C,17.563487083

7,22.789363108,28.1463835164\C,25.2536377137,22.7975660508,28.77798217

01\C,17.3145818789,22.5420841689,29.4904432956\C,16.3043051428,21.6610

903227,29.8484205873\C,15.5462159492,21.0310456791,28.8780936503\C,15.

8056595458,21.2639605553,27.5351027138\C,16.8164596612,22.1332746976,2

7.1690171107\C,24.5301958822,22.88935001,27.3990032258\C,22.6939608445

,21.9662319407,28.6385518051\C,21.5387697437,22.9804968048,28.62628032

84\C,20.5975055931,22.8453307697,29.8612101427\C,26.3062406457,21.6813

025437,28.8198855426\H,25.1675251383,24.9241513146,29.2030195825\H,26.

414349615,24.0745113003,30.1029960537\H,26.6263345885,24.3882835196,28

.3754297219\H,21.4824277497,22.4112623885,26.6404230807\H,18.547744096

8,25.7314925705,26.9634699338\H,18.0604680598,24.5307961967,25.9581757

684\H,17.0638328046,25.066922437,27.1913238058\H,19.0631113604,24.2457

190083,28.6522609566\H,17.9363194421,23.0024076711,30.2360190603\H,16.

1250199745,21.4611127807,30.8890716468\H,14.7665881934,20.3466894922,2

9.1630790626\H,15.2355844913,20.7572519715,26.776906551\H,17.045620704

2,22.2728355563,26.1275995754\H,24.1655794117,23.904669969,27.28661116

61\H,22.2688723975,20.9953305564,28.8371757393\H,21.9375901225,23.9856

754296,28.6075675185\H,26.6816198619,21.5571286456,29.8319228093\H,25.

8962532345,20.7356246731,28.4905957939\H,27.1368400958,21.9311912275,2

8.1689925206\H,23.7464980706,21.0753619612,27.1092293082\N,23.40403624

46,21.973763795,27.3876943191\\Version=EM64T-G03RevE.01\State=1-A\HF=-

1552.7142063\RMSD=6.474e-09\RMSF=4.553e-06\Thermal=0.\Dipole=-9.067265

4,2.4869722,0.0977512\PG=C01 [X(C16H20N3O5S1)]\\@

名言警句

VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE,

VICES ARE PICKED UP AT SOME OTHER JOINT.

任务时间

Job cpu time: 0 days 2 hours 52 minutes 39.1 seconds.

File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 18 Scr= 1

Normal termination of Gaussian 03 at Mon May 22 17:17:59 2017.

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