量子化学计算.docx

1、量子化学计算高等物理化学 2012 级 化学 院系 分析化学 专业 学 号 20123006 姓 名 评 分 题目：Propene CCCH=0 RHF/6-31G(d) Optimization输入文件：#T RHF/6-31G(d) Opt TestPropene CCCH=0 RHF/6-31G(d) Optimization 0 1 C C 1 R2 C 2 R3 1 A3 H 1 R4 2 A4 3 0. H 1 R5 2 A5 3 180. H 2 R6 1 A6 4 180. H 3 R7 2 A7 1 0. H 3 R8 2 A8 1 D8 H 3 R8 2 A8 1 -D8

2、Variables: R2=1.34 R3=1.52 R4=1.079 R5=1.081 R6=1.080 R7=1.089 R8=1.091 A3=120.01 A4=120.02 A5=120.03 A6=120.04 A7=109.469 A8=109.471 D8=120.0重要计算结果： * Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 21-Nov-2012 * Default route: MaxDisk=2000MB - #T RHF/6-31G(d) Opt Test - - Propene CCCH=0 RHF/6-31G(d)

3、Optimization - Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 2 R3 1 A3 H 1 R4 2 A4 3 0. 0 H 1 R5 2 A5 3 180. 0 H 2 R6 1 A6 4 180. 0 H 3 R7 2 A7 1 0. 0 H 3 R8 2 A8 1 D8 0 H 3 R8 2 A8 1 -D8 0 Variables: R2 1.34 R3 1.52 R4 1.079 R5 1.081 R6 1.08 R7 1.089 R8 1.091 A3 120.01 A4 120.02 A5 120.

4、03 A6 120.04 A7 109.469 A8 109.471 D8 120. 2 tetrahedral angles replaced.GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340000 0.000000 3 C 2.478591 1.520000 0.000000 4 H 1.079000 2.099184 2.667545 0.000000 5 H 1.081

5、000 2.100956 3.471033 1.870144 0.000000 6 H 2.100226 1.080000 2.261840 3.058196 2.421643 7 H 2.556657 2.144696 1.089000 2.279951 3.636632 8 H 3.181234 2.146212 1.091000 3.414975 4.100188 9 H 3.181234 2.146212 1.091000 3.414975 4.100188 6 7 8 9 6 H 0.000000 7 H 3.117408 0.000000 8 H 2.615601 1.779975

6、 0.000000 9 H 2.615601 1.779975 1.781596 0.000000 Framework group CSSG(C3H4),X(H2) Deg. of freedom 14 Standard orientation: - Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z - 1 6 0 1.273783 0.103507 0.000000 2 6 0 0.000000 0.519534 0.000000 3 6 0 -1.131308 -0.495623 0.000000 4

7、 1 0 1.496877 -0.952177 0.000000 5 1 0 2.078603 0.825190 0.000000 6 1 0 -0.223670 1.576119 0.000000 7 1 0 -0.715732 -1.502210 0.000000 8 1 0 -1.745463 -0.355718 0.890798 9 1 0 -1.745463 -0.355718 -0.890798 - Rotational constants (GHZ): 43.5481665 9.5970112 8.2759231 57 basis functions, 108 primitive

8、 gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7991136702 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.34D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.

9、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 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) (A) (A) (A) (A

10、) (A) (A) (A) (A) (A) (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. SCF Done: E(RHF) = -117.068776140 A.U. after 12 cycles Convg = 0.2618D-08 -V/T = 2.0015 S*2 = 0.0000 * Population analysis using the

11、 SCF density. * 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 stat

12、e is 1-A. Alpha occ. eigenvalues - -11.23165 -11.22025 -11.21532 -1.05808 -0.92434 Alpha occ. eigenvalues - -0.75506 -0.63505 -0.57342 -0.56843 -0.51915 Alpha occ. eigenvalues - -0.48911 -0.35184 Alpha virt. eigenvalues - 0.18873 0.25646 0.28073 0.29656 0.32637 Alpha virt. eigenvalues - 0.33669 0.35

13、127 0.44199 0.53942 0.68891 Alpha virt. eigenvalues - 0.75184 0.75356 0.82345 0.84934 0.90408 Alpha virt. eigenvalues - 0.91211 0.95208 1.03122 1.13573 1.16070 Alpha virt. eigenvalues - 1.16675 1.18397 1.21679 1.24241 1.34866 Alpha virt. eigenvalues - 1.50217 1.56375 1.67571 1.79837 2.00766 Alpha vi

14、rt. eigenvalues - 2.06433 2.18638 2.30754 2.37062 2.41522 Alpha virt. eigenvalues - 2.55535 2.64361 2.64855 2.74930 2.84835 Alpha virt. eigenvalues - 3.12676 3.16798 4.53299 4.63194 4.81013 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.397002 2 C -0.133076 3 C -0.504025 4 H 0

15、.171523 5 H 0.172242 6 H 0.182182 7 H 0.170897 8 H 0.168630 9 H 0.168630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053238 2 C 0.049105 3 C 0.004133 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken cha

16、rges= 0.00000 Electronic spatial extent (au): = 194.4544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2930 Y= 0.0330 Z= 0.0000 Tot= 0.2948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000173020 RMS 0.000045289 Step

17、number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.35D-01 RLast= 3.82D-03 DXMaxT set to 4.24D-01 Eigenvalues - 0.00501 0.01485 0.02882 0.02882 0.06999 Eigenvalues - 0.07082 0.13986 0.15926 0.16000 0.16000 Eigenvalues - 0.16161 0.16887 0.21

18、009 0.33419 0.34697 Eigenvalues - 0.35231 0.35302 0.36026 0.37047 0.37803 Eigenvalues - 0.622481000.000001000.000001000.000001000.00000 Eigenvalues - 1000.000001000.000001000.000001000.000001000.00000 Quartic linear search produced a step of -0.14134. Iteration 1 RMS(Cart)= 0.00025143 RMS(Int)= 0.00

19、000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49169 -0.00017 -0.00009 -0.00015 -0.00025 2.49145 R2 2.03532 -0.00001 0.00001 -0.00004 -0.00003 2.03529 R3 2.03267 -0.00006 -0.00013 0.00001 -0.00012 2.03255

20、 R4 2.83974 -0.00011 -0.00032 0.00006 -0.00025 2.83949 R5 2.03921 -0.00003 0.00000 -0.00008 -0.00007 2.03914 R6 2.04915 -0.00003 0.00002 -0.00009 -0.00008 2.04907 R7 2.05415 -0.00005 -0.00012 0.00002 -0.00010 2.05405 R8 2.05415 -0.00005 -0.00012 0.00002 -0.00010 2.05405 D1 0.00000 0.00000 0.00000 0.

21、00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10517 -0.00001 0.00004 -0.00012 -0.00008 2.10509 D7 -2.10517 0.00001

22、-0.00004 0.00012 0.00008 -2.10509 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.03642 -0.00001 0.00004 -0.00012 -0.00008 -1.03650 D10 1.03642 0.00001 -0.00004 0.00012 0.00008 1.03650 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000045 0.000300 YES Maximu

23、m Displacement 0.000555 0.001800 YES RMS Displacement 0.000251 0.001200 YES Optimization completed. - Stationary point found. - ! Optimized Parameters ! ! (Angstroms and Degrees) ! - - ! Name Definition Value Derivative Info. ! - ! R1 R(1,2) 1.3185 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.077 -DE/DX = 0.0 !

24、 ! R3 R(1,5) 1.0756 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.5027 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0791 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,8) 1.087 -DE/DX = 0.0 ! ! R8 R(3,9) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.8546 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6569 -DE/DX = 0.0 ! ! A3 A(4,1,5)

25、 116.4885 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2499 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.8874 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.8628 -DE/DX = 0.0 ! ! A7 A(2,3,7) 111.4469 -DE/DX = 0.0 ! ! A8 A(2,3,8) 110.9093 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.9093 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.1995 -DE/DX = 0.0 ! ! A11 A(

26、7,3,9) 108.1995 -DE/DX = 0.0 ! ! A12 A(8,3,9) 107.0112 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 120.6174 -DE/DX = 0.0 ! ! D7 D(1,2,

27、3,9) -120.6174 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -59.3826 -DE/DX = 0.0 ! ! D10 D(6,2,3,9) 59.3826 -DE/DX = 0.0 ! - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 6 7 8 9 6 H 0.000000 7 H 3.088393 0.000000 8 H 2.558477 1.758898 0.000000 9 H 2.558477 1.758898 1.747731 0.000000 Framework group CSSG(C3H4),X(H2) Deg. of freedom 14 Standard orientation: - Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z - 1 6 0 1.281947 0.16471