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Gaussian03操作与实例（二）
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Gaussian03操作与实例（二） 高斯03安装目录中examples文件夹e3_01.gjf输入和计算结果分析（文中彩色字均为输入文件或输出文件内容，黑色字为注释。） （一）输入文件分析 #T RHF/6-31G(d) Opt Test Ethylene Geometry Optimization 0 1 C C 1 CC H 1 CH 2 HCC H 1 CH 2 HCC 3 180. H 2 CH 1 HCC 3 180. H 2 CH 1 HCC 4 180. Variables: CC=1.31 CH=1.07 HCC=121.5 第1行：计算执行路径 以“#”开头，“T”表示打印重要的输出部分，“RHF”表示采用限制性的Hartree-Fock方法，“6-31G(d)” 是采用的基组，“Opt”表示进行几何优化，“Test”表示不计入高斯工作档案。 第2行：空行 这是高斯输入的格式要求 第3行：标题 是对计算的一个说明，对计算过程和输入输出文件名无影响 第4行：空行 第5行：电荷和自旋多重度 此处电荷为0，自旋多重度为1 第6-15行：分子说明，其中6-11行是分子坐标，12-15行是变量说明 采用G03打开该文件，显示如下： 下图一 采用Gview打开该文件，显示如下： 下图二 （二）输出文件分析 以下是版权和引用说明部分。 Entering Link 1 = d:\G03W\l1.exe PID= 1016. 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 the the 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 Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark 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 be used, copied, transmitted, or stored only in accord with that written 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 subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. 以下是高斯版本说明。 ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 31-Jan-2007 ********************************************* 以下是最大硬盘使用量、计算执行路径、标题和分子说明部分。 Default route: MaxDisk=2000MB ------------------------ #T RHF/6-31G(d) Opt Test ------------------------ ------------------------------ Ethylene Geometry Optimization ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC H 1 CH 2 HCC H 1 CH 2 HCC 3 180. 0 H 2 CH 1 HCC 3 180. 0 H 2 CH 1 HCC 4 180. 0 Variables: CC 1.31 CH 1.07 HCC 121.5 下面一行是高斯使用的分隔行，用于分隔每步优化的结果。 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 下面一行说明初始化完成。 Initialization pass. 下面是初始结构参数，单位是埃（长度）和度（角度）。第1列的R表示键长，A表示键角，D表示二面角，第2列括号中的数字表示原子编号（与输入文件的编号对应），第3列是值，第4列是倒数。 ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.31 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.5 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.5 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 121.5 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.5 estimate D2E/DX2 ! ! A6 A(5,2,6) 117.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 下面采用原子之间的距离描述分子的结构。 Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310000 0.000000 3 H 1.070000 2.079849 0.000000 4 H 1.070000 2.079849 1.824650 0.000000 5 H 2.079849 1.070000 3.037309 2.428147 0.000000 6 H 2.079849 1.070000 2.428147 3.037309 1.824650 6 6 H 0.000000 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 下面采用标准坐标（将坐标原点放在分子的电荷中心上）描述分子的结构。 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.655000 2 6 0 0.000000 0.000000 -0.655000 3 1 0 0.000000 0.912325 1.214073 4 1 0 0.000000 -0.912325 1.214073 5 1 0 0.000000 -0.912325 -1.214073 6 1 0 0.000000 0.912325 -1.214073 --------------------------------------------------------------------- Rotational constants (GHZ): 150.6166325 31.1220164 25.7924956 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8823555137 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 下面是初始猜轨道的对称性。 Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. 出现下面的信息表明自洽场收敛，E(RHF)为能量值，使用Convg为自洽场收敛判据值，-V/T为维里系数，S**2为自旋平方。 SCF Done: E(RHF) = -78.0315145604 A.U. after 9 cycles Convg = 0.2319D-08 -V/T = 1.9998 S**2 = 0.0000 下面是密立根布局数分析。 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22134 -11.21947 -1.03633 -0.79020 -0.64464 Alpha occ. eigenvalues -- -0.58677 -0.50340 -0.37575 Alpha virt. eigenvalues -- 0.18586 0.26741 0.29486 0.31411 0.39387 Alpha virt. eigenvalues -- 0.49615 0.65878 0.77082 0.77163 0.85103 Alpha virt. eigenvalues -- 0.89554 0.97283 1.11282 1.16829 1.21714 Alpha virt. eigenvalues -- 1.22643 1.34882 1.50064 1.75129 1.81223 Alpha virt. eigenvalues -- 2.13960 2.20518 2.34970 2.42887 2.65590 Alpha virt. eigenvalues -- 2.73956 3.09167 3.09864 4.53736 4.67607 Condensed to atoms (all electrons): 下面给出每个原子上的净电荷。 Mulliken atomic charges: 1 1 C -0.352624 2 C -0.352624 3 H 0.176312 4 H 0.176312 5 H 0.176312 6 H 0.176312 下一行是整个分子的总电荷。 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 下面是第1步（Step number 1）的优化结果。 Internal Forces: Max 0.011072236 RMS 0.003805039 Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.03279 0.03279 0.03279 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.644911000.000001000.000001000.00000 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01299341 RMS(Int)= 0.00003088 Iteration 2 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 下面是分子结构参数的旧值和新值。 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47554 0.01107 0.00000 0.01716 0.01716 2.49270 R2 2.02201 0.00465 0.00000 0.01249 0.01249 2.03449 R3 2.02201 0.00465 0.00000 0.01249 0.01249 2.03449 R4 2.02201 0.00465 0.00000 0.01249 0.01249 2.03449 R5 2.02201 0.00465 0.00000 0.01249 0.01249 2.03449 A1 2.12058 0.00081 0.00000 0.00507 0.00507 2.12564 A2 2.12058 0.00081 0.00000 0.00507 0.00507 2.12564 A3 2.04204 -0.00163 0.00000 -0.01014 -0.01014 2.03190 A4 2.12058 0.00081 0.00000 0.00507 0.00507 2.12564 A5 2.12058 0.00081 0.00000 0.00507 0.00507 2.12564 A6 2.04204 -0.00163 0.00000 -0.01014 -0.01014 2.03190 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 下面是收敛结果分析，第1行为力的最大值，第2行为根均方力；第3行最大位移，第4行为根均方位移。第1列为项目名称，第2列为对应的值，第3列为高斯采用的收敛判据，第4列为收敛结果判断，当每一项的第4列都为YES的时候认为收敛。 Item Value Threshold Converged? Maximum Force 0.011072 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.023880 0.001800 NO RMS Displacement 0.013007 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 下面是对第1步优化后分子结构的描述。 Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319079 0.000000 3 H 1.076607 2.096506 0.000000 4 H 1.076607 2.096506 1.830191 0.000000 5 H 2.096506 1.076607 3.060861 2.453420 0.000000 6 H 2.096506 1.076607 2.453420 3.060861 1.830191 6 6 H 0.000000 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.659539 2 6 0 0.000000 0.000000 -0.659539 3 1 0 0.000000 0.915095 1.226710 4 1 0 0.000000 -0.915095 1.226710 5 1 0 0.000000 -0.915095 -1.226710 6 1 0 0.000000 0.915095 -1.226710 --------------------------------------------------------------------- Rotational constants (GHZ): 149.7060548 30.6175574 25.4189325 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.6519866398 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 SCF Done: E(RHF) = -78.0317108710 A.U. after 7 cycles Convg = 0.6503D-08 -V/T = 2.0008 S**2 = 0.0000 下面是第2步的优化结果。 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.002986854 RMS 0.000814597 Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.31D-01 RLast= 3.50D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.03279 0.03279 0.03279 0.15712 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37767 0.752141000.000001000.000001000.00000 Quartic linear search produced a step of -0.14055. Iteration 1 RMS(Cart)= 0.00152104 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49270 -0.00299 -0.00241 -0.00148 -0.00389 2.48881 R2 2.03449 -0.00051 -0.00175 0.00064 -0.00112 2.03337 R3 2.03449 -0.00051 -0.00175 0.00064 -0.00112 2.03337 R4 2.03449 -0.00051 -0.00175 0.00064 -0.00112 2.03337 R5 2.03449 -0.00051 -0.00175 0.00064 -0.00112 2.03337 A1 2.12564 0.00001 -0.00071 0.00080 0.00008 2.12573 A2 2.12564 0.00001 -0.00071 0.00080 0.00008 2.12573 A3 2.03190 -0.00003 0.00142 -0.00159 -0.00017 2.03173 A4 2.12564 0.00001 -0.00071 0.00080 0.00008 2.12573 A5 2.12564 0.00001 -0.00071 0.00080 0.00008 2.12573 A6 2.03190 -0.00003 0.00142 -0.00159 -0.00017 2.03173 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.001521 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317021 0.000000 3 H 1.076015 2.094203 0.000000 4 H 1.076015 2.094203 1.829089 0.000000 5 H 2.094203 1.076015 3.058176 2.450893 0.000000 6 H 2.094203 1.076015 2.450893 3.058176 1.829089 6 6 H 0.000000 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.658510 2 6 0 0.000000 0.000000 -0.658510 3 1 0 0.000000 0.914545 1.225446 4 1 0 0.000000 -0.914545 1.225446 5 1 0 0.000000 -0.914545 -1.225446 6 1 0 0.000000 0.914545 -1.225446 --------------------------------------------------------------------- Rotational constants (GHZ): 149.8864217 30.7013316 25.4818649 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.6887991345 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) SCF Done: E(RHF) = -78.0317180626 A.U. after 6 cycles Convg = 0.7215D-08 -V/T = 2.0006 S**2 = 0.0000 下面是第3步的优化结果。 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000083925 RMS 0.000044663 Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.04D+00 RLast= 4.50D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.03279 0.03279 0.03279 0.15404 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37306 0.737211000.000001000.000001000.00000 Quartic linear search produced a step of 0.03419. Iteration 1 RMS(Cart)= 0.00026871 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48881 -0.00008 -0.00013 -0.00001 -0.00014 2.48867 R2 2.03337 -0.00003 -0.00004 -0.00003 -0.00007 2.03330 R3 2.03337 -0.00003 -0.00004 -0.00003 -0.00007 2.03330 R4 2.03337 -0.00003 -0.00004 -0.00003 -0.00007 2.03330 R5 2.03337 -0.00003 -0.00004 -0.00003 -0.00007 2.03330 A1 2.12573 0.00004 0.00000 0.00028 0.00028 2.12601 A2 2.12573 0.00004 0.00000 0.00028 0.00028 2.12601 A3 2.03173 -0.00008 -0.00001 -0.00055 -0.00056 2.03117 A4 2.12573 0.00004 0.00000 0.00028 0.00028 2.12601 A5 2.12573 0.00004 0.00000 0.00028 0.00028 2.12601 A6 2.03173 -0.00008 -0.00001 -0.00055 -0.00056 2.03117 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 第3步优化收敛。 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000269 0.001200 YES 收敛后会出现下面两行信息。 Optimization completed. -- Stationary point found. 给出优化后（最后一步）的坐标。 ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.317 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(2,5) 1.076 -DE/DX = 0.0 ! ! R5 R(2,6) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7952 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4096 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 121.7952 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.7952 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.4096 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317021 0.000000 3 H 1.076015 2.094203 0.000000 4 H 1.076015 2.094203 1.829089 0.000000 5 H 2.094203 1.076015 3.058176 2.450893 0.000000 6 H 2.094203 1.076015 2.450893 3.058176 1.829089 6 6 H 0.000000 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.658510 2 6 0 0.000000 0.000000 -0.658510 3 1 0 0.000000 0.914545 1.225446 4 1 0 0.000000 -0.914545 1.225446 5 1 0 0.000000 -0.914545 -1.225446 6 1 0 0.000000 0.914545 -1.225446 --------------------------------------------------------------------- Rotational constants (GHZ): 149.8864217 30.7013316 25.4818649 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22432 -11.22252 -1.03314 -0.78953 -0.64073 Alpha occ. eigenvalues -- -0.58641 -0.50201 -0.37436 Alpha virt. eigenvalues -- 0.18390 0.26676 0.29316 0.31116 0.39303 Alpha virt. eigenvalues -- 0.49561 0.66184 0.76810 0.77267 0.85232 Alpha virt. eigenvalues -- 0.89375 0.96625 1.11004 1.16371 1.21209 Alpha virt. eigenvalues -- 1.22135 1.34403 1.48597 1.74783 1.81519 Alpha virt. eigenvalues -- 2.13735 2.20075 2.33991 2.41947 2.63931 Alpha virt. eigenvalues -- 2.73142 3.08462 3.08881 4.53175 4.67324 下面是优化后的密立根电荷分析。 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.352753 2 C -0.352753 3 H 0.176377 4 H 0.176377 5 H 0.176377 6 H 0.176377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons 下面是二极距。 Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Test job not archived. 下面是归档文件。 1|1|UNPC-UNK|FOpt|RHF|6-31G(d)|C2H4|PCUSER|31-Jan-2007|0||#T RHF/6-31G (D) OPT TEST||Ethylene Geometry Optimization||0,1|C,0.,0.,-0.658510405 1|C,0.,0.,0.6585104051|H,0.9145445905,0.,-1.225446446|H,-0.9145445905, 0.,-1.225446446|H,-0.9145445905,0.,1.225446446|H,0.9145445905,0.,1.225 446446||Version=x86-Win32-G03RevB.01|State=1-AG|HF=-78.0317181|RMSD=7. 215e-009|RMSF=6.056e-005|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]|| @ 下面是高斯计算完成后给出的谚语，由系统随机选定。 AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST 下面是计算消耗的CPU时间，实际时间要大于CPU时间。 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. 相关的文件信息。 File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 下面一行是高斯正常结束的标志。 Normal termination of Gaussian 03 at Wed Jan 31 19:30:21 2007. [ Last edited by mingdong on 2009-6-13 at 22:09 ] |
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