甲酸

 5个单重态垂直激发能

1. GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d)

Total Energy = -118450.0392 Kcal/Mol

     

2.优化后------------ GAMESS Interface ------------

GAMESS Job: Compute Properties CIS/6-31G(d)

Total Energy = -118289.9693 Kcal/Mol

            CI-SINGLES EXCITATION ENERGIES

  STATE         HARTREE            EV         KCAL/MOL          CM-1

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

   1A       0.2550877361         6.9413       160.0700         55985.29

   1A       0.3796262262        10.3302       238.2191         83318.33

   1A       0.4096510820        11.1472       257.0600         89908.02

   1A       0.4161091161        11.3229       261.1124         91325.39

   1A       0.4557212412        12.4008       285.9694        100019.25

2个单重态绝热激发能

1.GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d)

Total Energy = -118450.0392 Kcal/Mol

Finish @ energy = -118450.039154 Kcal/Mol (-188.762309 Hartrees)

2. 212------- GAMESS Interface ------------

GAMESS Job: Compute Properties CIS/6-31G(d)

Total Energy = -118289.9762 Kcal/Mol   

Total Energy = -118211.8328 Kcal/Mol(ER)

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

3. 211   ------------ GAMESS Interface ------------

GAMESS Job: Compute Properties CIS/6-31G(d)

Total Energy = -118289.9831 Kcal/Mol

5个三重态垂直激发能

------------ GAMESS Interface ------------

GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d)

Total Energy = -118450.039 Kcal/Mol

Finish @ energy = -118450.039035 Kcal/Mol (-188.762309 Hartrees)

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

                    CI-SINGLES EXCITATION ENERGIES

  STATE         HARTREE            EV         KCAL/MOL          CM-1

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

   3A       0.2299142604         6.2563       144.2734         50460.35

   3A       0.2330888163         6.3427       146.2655         51157.08

   3A       0.3721451537        10.1266       233.5246         81676.42

   3A       0.3922329539        10.6732       246.1299         86085.18

   3A       0.4196082091        11.4181       263.3082         92093.36

 -CIS- ENERGY                  TOOK      2.578 SECONDS

2个三重态绝热激发能

1. GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d)

Total Energy = -118450.039 Kcal/Mol

Finish @ energy = -118450.038957 Kcal/Mol (-188.762309 Hartrees)

2.232

------------ GAMESS Interface ------------

GAMESS Job: Compute Properties CIS/6-31G(d)

Total Energy = -118303.7788 Kcal/Mol

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

3.231

------------ GAMESS Interface ------------

GAMESS Job: Compute Properties CIS/6-31G(d)

Total Energy = -118305.7729 Kcal/Mol

二．氨基酸化学位移

1.优化GAMESS Job: Minimize (Energy/Geometry) RHF/STO-3G

Total Energy = -175148.1027 Kcal/Mol

Finish @ energy = -175148.102675 Kcal/Mol (-279.116499 Hartrees)

2.

             GIAO CHEMICAL SHIELDING TENSOR (PPM):

                                                                ISOTROPIC

                          X             Y             Z         SHIELDING

                                                            (  ANISOTROPY )

    1 N1        X    300.3536       13.0702       -0.6556

                Y     11.8055      290.7676      -11.5700

                Z      5.5220      -11.9415      288.9114

                                                                 293.3442

     EIGENVALS:      309.7195      296.3566      273.9566

                                                            (     24.5629 )

    2 C2        X    210.4704       -4.2044        7.7987

                Y     -6.1214      187.2200       -4.8221

                Z     11.4381       -6.6515      203.3546

                                                                 200.3483

     EIGENVALS:      218.7565      197.0427      185.2458

                                                            (     27.6122 )

    3 C3        X     76.0376      -78.4573       29.3698

                Y    -99.3570       75.9554       33.8994

                Z     29.5649       25.3740      150.8898

                                                                 100.9609

     EIGENVALS:      -22.2780      164.1789      160.9819

                                                            (     94.8269 )

    4 O4        X   -303.9035      114.6884      286.4237

                Y    121.4072     -434.7371      -79.0429

                Z    281.8289      -74.0152      330.8829

                                                                -135.9193

     EIGENVALS:      440.4797     -562.0592     -286.1782

                                                            (    864.5984 )

    5 O5        X    150.0711        9.2380       60.1890

                Y    112.4257      308.5643      -44.3191

                Z     54.1821       -3.7257      277.4537

                                                                 245.3630

     EIGENVALS:      121.7728      299.3266      314.9897

                                                            (    104.4400 )

    6 H6        X     42.7763        2.2074       -1.8378

                Y      1.9070       27.1874       -2.6062

                Z     -1.6550       -2.6781       27.2066

                                                                  32.3901

     EIGENVALS:       43.3134       29.3047       24.5522

                                                            (     16.3850 )

    7 H7        X     30.3811       -0.0241        1.7193

                Y      0.4842       39.4051       -5.8785

                Z      2.5940       -5.9082       26.8806

                                                                  32.2223

     EIGENVALS:       30.9890       23.9060       41.7718

                                                            (     14.3243 )

    8 H8        X     28.4995       -0.2256       -0.3267

                Y      0.1613       29.2181        3.4993

                Z     -1.7099        4.2640       35.3779

                                                                  31.0318

     EIGENVALS:       28.3993       27.3942       37.3020

                                                            (      9.4052 )

    9 H9        X     28.1168       -0.1392       -0.0938

                Y      0.2032       35.1106       -3.4469

                Z     -0.2077       -4.7690       27.8898

                                                                  30.3724

     EIGENVALS:       28.1252       26.0653       36.9267

                                                            (      9.8315 )

   10 H10       X     31.1909        4.2712       -2.1450

                Y      6.0184       26.4524       -2.2512

                Z     -2.3714       -1.5285       25.5996

                                                                  27.7476

     EIGENVALS:       35.2872       23.1573       24.7984

                                                            (     11.3093 )

 ..... DONE WITH NMR SHIELDINGS .....

H2O

TMS C=257.2

 

第二篇：电子科技大学集成电路实验报告——版图部分实验报告

微电子与集成电路设计

实验报告

使用L-Edit编辑单元电路布局图

一、实验学时：4学时

二、实验目的

1、熟悉版图设计工具L-Edit的使用环境；

2、掌握L-Edit的使用技巧。

三、实验内容：利用L-Edit绘制一个反相器的版图，并利用提取工具将反相器布局图转化为T-Spice 文件。

四、实验结果：

1、本次版图设计中的设计技术参数、格点设定、图层设定、设计规则采用的是（   C:\TannerLb\LEdit\TECH\mosis\morbn20.tdb）文件的。

其设计规则主要有：

2、绘制一个L=2u，W由学号确定的PMOS管掩膜版图。

先确定W。W等于学号的最后一位乘以2，若学号最后一位£4，则先加10后再乘以2。所以，要绘制的是一个L=2u，W=（  16 u）的PMOS管掩膜版图。

（当时我没注意要按学号画，是按指导书上画的，截完图会来看报告才发现）

所完成的经DRC检查无错误的PMOS版图为：

该PMOS管的截面图为：

3、绘制一个L、W和上面的PMOS管相同的NMOS管掩膜版图。

所完成的经DRC检查无错误的NMOS版图为：

该NMOS管的截面图为：

4、运用前面绘制好的nmos 组件与pmos 组件绘制反相器inv的版图。加入电源Vdd，地Gnd，输入A和输出B的标号。所完成的DRC检查无错误的版图为：

5、将反相器布局图转化为T-Spice 文件，该文件的内容为：

五、实验总结与体会：

    进行任何实验时对实验原理的的掌握都是最重要的。由于实验前的准备不足，实验时遇到了很多的困难，需要好好复习MOS工艺的的基本知识。在进行版图设计时，需要严格遵循设计规则中对参数、位置的要求，任何的偏差都可能导致错误。所以每进行一步都要进行检查，修正；但有些错误可以在后续的步骤中自动解决，也需要加以注意。