Entering Link 1 = L1.EXE PID= 1150. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 09-Jan-1996 *********************************************** %chk=631sm Default route: MaxDisk=209715200 ------------------- #RHF/6-31G* OPT MP2 ------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- SiH3-C2-CH3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 x C 1 1. C 2 R3 1 90. C 2 R4 1 90. 3 0. 0 Si 2 R5 1 90. 3 0. 0 H 5 R6 2 A6 1 0. 0 H 5 R6 2 A6 1 120. 0 H 5 R6 2 A6 1 -120. 0 H 2 R9 3 A9 1 0. 0 H 2 R9 3 A9 1 120. 0 H 2 R9 3 A9 1 -120. 0 Variables: R3 1.48044 R4 2.72293 R5 4.59609 R6 1.50481 A6 109.932 R9 1.099 A9 111.051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4804 estimate D2E/DX2 ! ! R2 R(3,2) 1.2425 estimate D2E/DX2 ! ! R3 R(4,3) 1.8732 estimate D2E/DX2 ! ! R4 R(5,4) 1.5048 estimate D2E/DX2 ! ! R5 R(6,4) 1.5048 estimate D2E/DX2 ! ! R6 R(7,4) 1.5048 estimate D2E/DX2 ! ! R7 R(8,1) 1.099 estimate D2E/DX2 ! ! R8 R(9,1) 1.099 estimate D2E/DX2 ! ! R9 R(10,1) 1.099 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ! A3 L(2,3,4) 180. estimate D2E/DX2 ! ! A4 L(2,3,4) 180. estimate D2E/DX2 ! ! A5 A(3,4,5) 109.932 estimate D2E/DX2 ! ! A6 A(3,4,6) 109.932 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.0065 estimate D2E/DX2 ! ! A8 A(3,4,7) 109.932 estimate D2E/DX2 ! ! A9 A(5,4,7) 109.0065 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.0065 estimate D2E/DX2 ! ! A11 A(2,1,8) 111.051 estimate D2E/DX2 ! ! A12 A(2,1,9) 111.051 estimate D2E/DX2 ! ! A13 A(8,1,9) 107.8463 estimate D2E/DX2 ! ! A14 A(2,1,10) 111.051 estimate D2E/DX2 ! ! A15 A(8,1,10) 107.8463 estimate D2E/DX2 ! ! A16 A(9,1,10) 107.8463 estimate D2E/DX2 ! ! D1 D(5,4,1,8) 0. estimate D2E/DX2 ! ! D2 D(5,4,1,9) 120. estimate D2E/DX2 ! ! D3 D(5,4,1,10) -120. estimate D2E/DX2 ! ! D4 D(6,4,1,8) 120. estimate D2E/DX2 ! ! D5 D(6,4,1,9) -120. estimate D2E/DX2 ! ! D6 D(6,4,1,10) 0. estimate D2E/DX2 ! ! D7 D(7,4,1,8) -120. estimate D2E/DX2 ! ! D8 D(7,4,1,9) 0. estimate D2E/DX2 ! ! D9 D(7,4,1,10) 120. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 1.000000 2 6 1.480435 0.000000 1.000000 3 6 2.722927 0.000000 1.000000 4 14 4.596086 0.000000 1.000000 5 1 5.109084 0.000000 -0.414672 6 1 5.109084 1.225142 1.707336 7 1 5.109084 -1.225142 1.707336 8 1 -0.394759 0.000000 -0.025654 9 1 -0.394759 -0.888242 1.512827 10 1 -0.394759 0.888242 1.512827 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480435 0.000000 3 C 2.722927 1.242492 0.000000 4 Si 4.596086 3.115651 1.873159 0.000000 5 H 5.301324 3.894662 2.773994 1.504814 0.000000 6 H 5.301324 3.894662 2.773994 1.504814 2.450285 7 H 5.301324 3.894662 2.773994 1.504814 2.450285 8 H 1.099000 2.137363 3.282063 5.095145 5.517575 9 H 1.099000 2.137363 3.282063 5.095145 5.898858 10 H 1.099000 2.137363 3.282063 5.095145 5.898858 6 7 8 9 10 6 H 0.000000 7 H 2.450285 0.000000 8 H 5.898858 5.898858 0.000000 9 H 5.898858 5.517575 1.776485 0.000000 10 H 5.517575 5.898858 1.776485 1.776485 0.000000 Stoichiometry C3H6Si Framework group C3V[C3(CCCSi),3SGV(H2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -2.729167 2 6 0.000000 0.000000 -1.248732 3 6 0.000000 0.000000 -0.006240 4 14 0.000000 0.000000 1.866919 5 1 0.000000 1.414672 2.379917 6 1 -1.225142 -0.707336 2.379917 7 1 1.225142 -0.707336 2.379917 8 1 0.000000 1.025654 -3.123927 9 1 0.888242 -0.512827 -3.123927 10 1 -0.888242 -0.512827 -3.123927 ---------------------------------------------------------- Rotational constants (GHZ): 54.7452556 1.9681227 1.9681227 Isotopes: C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.643. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 128.0668687855 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.443D-04 Projected CNDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?D) (?D) (?D) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?E) (?E) (?E) (?C) (?C) (?E) (?B) (?B) (?B) (?C) (?B) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -405.955765710 A.U. after 13 cycles Convg = 0.6190D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 9 76 NBasis= 76 NAE= 19 NBE= 19 NFC= 8 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.22377741D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8819054 words. Actual scratch disk usage= 7496092 words. JobTyp=1 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2203286579D-01 E2= -0.5339267567D-01 alpha-beta T2 = 0.1417835828D+00 E2= -0.3521336339D+00 beta-beta T2 = 0.2203286579D-01 E2= -0.5339267567D-01 ANorm= 0.1088967086D+01 E2 = -0.4589189853D+00 EUMP2 = -0.40641468469548D+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 MinRaf= 0 MaxRaf= 2. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005564674 0.000000000 0.000000000 2 6 0.008578130 0.000000000 0.000000000 3 6 -0.000455928 0.000000000 0.000000000 4 14 -0.011726141 0.000000000 0.000000000 5 1 -0.003068979 0.000000000 0.007381024 6 1 -0.003068979 -0.006392154 -0.003690512 7 1 -0.003068979 0.006392154 -0.003690512 8 1 0.002415400 0.000000000 0.002998794 9 1 0.002415400 0.002597032 -0.001499397 10 1 0.002415400 -0.002597032 -0.001499397 ------------------------------------------------------------------- Cartesian Forces: Max 0.011726141 RMS 0.003993475 Internal Forces: Max 0.021389006 RMS 0.006187052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (?D) (?D) (A1) (?D) (?D) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?D) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?D) (?B) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.78674 -11.26007 -11.25162 -11.21637 -6.14120 Alpha occ. eigenvalues -- -4.24755 -4.24755 -4.24749 -1.04708 -0.94635 Alpha occ. eigenvalues -- -0.74620 -0.64033 -0.59084 -0.59084 -0.53601 Alpha occ. eigenvalues -- -0.48670 -0.48670 -0.36835 -0.36835 Alpha virt. eigenvalues -- 0.15005 0.15005 0.16067 0.24595 0.25014 Alpha virt. eigenvalues -- 0.25014 0.27439 0.32538 0.32538 0.33044 Alpha virt. eigenvalues -- 0.39028 0.40837 0.40837 0.45274 0.61345 Alpha virt. eigenvalues -- 0.74096 0.74096 0.82695 0.82695 0.83905 Alpha virt. eigenvalues -- 0.83905 0.87949 0.90928 0.90928 1.00131 Alpha virt. eigenvalues -- 1.07489 1.07489 1.13293 1.13293 1.13330 Alpha virt. eigenvalues -- 1.18281 1.25845 1.26820 1.41232 1.41232 Alpha virt. eigenvalues -- 1.44126 1.70623 1.70623 1.71175 1.83462 Alpha virt. eigenvalues -- 1.83462 1.84639 2.16455 2.16455 2.23857 Alpha virt. eigenvalues -- 2.23857 2.38771 2.54727 2.54727 2.86612 Alpha virt. eigenvalues -- 3.02830 3.02830 3.27830 3.65569 4.50513 Alpha virt. eigenvalues -- 4.67475 5.01938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110773 0.279560 -0.034852 0.001116 -0.000005 -0.000005 2 C 0.279560 4.784383 0.920769 -0.026259 -0.000294 -0.000294 3 C -0.034852 0.920769 5.259002 0.400937 -0.018980 -0.018980 4 Si 0.001116 -0.026259 0.400937 11.830309 0.379065 0.379065 5 H -0.000005 -0.000294 -0.018980 0.379065 0.815903 -0.017599 6 H -0.000005 -0.000294 -0.018980 0.379065 -0.017599 0.815903 7 H -0.000005 -0.000294 -0.018980 0.379065 -0.017599 -0.017599 8 H 0.390569 -0.038568 -0.002210 -0.000103 0.000003 0.000000 9 H 0.390569 -0.038568 -0.002210 -0.000103 0.000000 0.000000 10 H 0.390569 -0.038568 -0.002210 -0.000103 0.000000 0.000003 7 8 9 10 1 C -0.000005 0.390569 0.390569 0.390569 2 C -0.000294 -0.038568 -0.038568 -0.038568 3 C -0.018980 -0.002210 -0.002210 -0.002210 4 Si 0.379065 -0.000103 -0.000103 -0.000103 5 H -0.017599 0.000003 0.000000 0.000000 6 H -0.017599 0.000000 0.000000 0.000003 7 H 0.815903 0.000000 0.000003 0.000000 8 H 0.000000 0.496235 -0.025782 -0.025782 9 H 0.000003 -0.025782 0.496235 -0.025782 10 H 0.000000 -0.025782 -0.025782 0.496235 Total atomic charges: 1 1 C -0.528290 2 C 0.158132 3 C -0.482285 4 Si 0.657011 5 H -0.140493 6 H -0.140493 7 H -0.140493 8 H 0.205637 9 H 0.205637 10 H 0.205637 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088622 2 C 0.158132 3 C -0.482285 4 Si 0.235531 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 635.9768 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.3836 Tot= 1.3836 Quadrupole moment (Debye-Ang): XX= -34.4815 YY= -34.4815 ZZ= -26.2439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.6475 ZZZ= -25.7800 XYY= 0.0000 XXY= 0.6475 XXZ= -5.1600 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1600 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -68.0025 YYYY= -68.0025 ZZZZ= -747.2195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -5.0079 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.6675 XXZZ= -146.3893 YYZZ= -146.3893 XXYZ= 5.0079 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.280668687855D+02 E-N=-1.216966878288D+03 KE= 4.053343077740D+02 Symmetry A' KE= 3.752724615198D+02 Symmetry A" KE= 3.006184625419D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.04930 0.04930 0.05523 0.05523 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16652 0.16652 0.16652 0.21108 Eigenvalues --- 0.23038 0.23038 0.24829 0.24829 0.33793 Eigenvalues --- 0.33793 0.33793 0.34520 0.860741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.33144566D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04848060 RMS(Int)= 0.00002800 Iteration 2 RMS(Cart)= 0.00003903 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001034 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79762 -0.01281 0.00000 -0.03665 -0.03665 2.76096 R2 2.34797 -0.02139 0.00000 -0.02473 -0.02473 2.32324 R3 3.53976 -0.02093 0.00000 -0.09718 -0.09718 3.44258 R4 2.84369 -0.00799 0.00000 -0.04674 -0.04674 2.79695 R5 2.84369 -0.00799 0.00000 -0.04674 -0.04674 2.79695 R6 2.84369 -0.00799 0.00000 -0.04674 -0.04674 2.79695 R7 2.07681 -0.00367 0.00000 -0.01071 -0.01071 2.06610 R8 2.07681 -0.00367 0.00000 -0.01071 -0.01071 2.06610 R9 2.07681 -0.00367 0.00000 -0.01071 -0.01071 2.06610 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 1.91868 -0.00052 0.00000 -0.00314 -0.00314 1.91553 A6 1.91868 -0.00052 0.00000 -0.00314 -0.00314 1.91553 A7 1.90252 0.00052 0.00000 0.00319 0.00319 1.90571 A8 1.91868 -0.00052 0.00000 -0.00314 -0.00314 1.91553 A9 1.90252 0.00052 0.00000 0.00319 0.00319 1.90571 A10 1.90252 0.00052 0.00000 0.00319 0.00319 1.90571 A11 1.93821 -0.00116 0.00000 -0.00703 -0.00705 1.93115 A12 1.93821 -0.00116 0.00000 -0.00703 -0.00705 1.93115 A13 1.88227 0.00122 0.00000 0.00743 0.00740 1.88968 A14 1.93821 -0.00116 0.00000 -0.00703 -0.00705 1.93115 A15 1.88227 0.00122 0.00000 0.00743 0.00740 1.88968 A16 1.88227 0.00122 0.00000 0.00743 0.00740 1.88968 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.021389 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.107513 0.001800 NO RMS Displacement 0.048461 0.001200 NO Predicted change in Energy=-2.125291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -2.689349 0.000000 0.000000 2 6 -1.228309 0.000000 0.000000 3 6 0.001099 0.000000 0.000000 4 14 1.822833 0.000000 0.000000 5 1 2.323024 0.000000 -1.393002 6 1 2.323024 1.206375 0.696501 7 1 2.323024 -1.206375 0.696501 8 1 -3.074865 0.000000 -1.023109 9 1 -3.074865 -0.886038 0.511554 10 1 -3.074865 0.886038 0.511554 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461040 0.000000 3 C 2.690448 1.229408 0.000000 4 Si 4.512182 3.051142 1.821734 0.000000 5 H 5.202339 3.814763 2.707728 1.480082 0.000000 6 H 5.202339 3.814763 2.707728 1.480082 2.412750 7 H 5.202339 3.814763 2.707728 1.480082 2.412750 8 H 1.093332 2.111047 3.241652 5.003419 5.410547 9 H 1.093332 2.111047 3.241652 5.003419 5.792202 10 H 1.093332 2.111047 3.241652 5.003419 5.792202 6 7 8 9 10 6 H 0.000000 7 H 2.412750 0.000000 8 H 5.792202 5.792202 0.000000 9 H 5.792202 5.410547 1.772076 0.000000 10 H 5.410547 5.792202 1.772076 1.772076 0.000000 Stoichiometry C3H6Si Framework group C3V[C3(CCCSi),3SGV(H2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -2.683159 2 6 0.000000 0.000000 -1.222119 3 6 0.000000 0.000000 0.007289 4 14 0.000000 0.000000 1.829023 5 1 0.000000 1.393002 2.329213 6 1 -1.206375 -0.696501 2.329213 7 1 1.206375 -0.696501 2.329213 8 1 0.000000 1.023109 -3.068675 9 1 0.886038 -0.511554 -3.068675 10 1 -0.886038 -0.511554 -3.068675 ---------------------------------------------------------- Rotational constants (GHZ): 55.9558985 2.0441546 2.0441546 Isotopes: C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.643. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 130.2974594325 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.717D-04 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (E) (E) (A1) (?D) (?D) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?C) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -405.960166715 A.U. after 11 cycles Convg = 0.3758D-08 -V/T = 2.0008 S**2 = 0.0000 Range of M.O.s used for correlation: 9 76 NBasis= 76 NAE= 19 NBE= 19 NFC= 8 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.24097230D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8829884 words. Actual scratch disk usage= 7506390 words. JobTyp=1 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2170705378D-01 E2= -0.5331255286D-01 alpha-beta T2 = 0.1387688101D+00 E2= -0.3499200108D+00 beta-beta T2 = 0.2170705378D-01 E2= -0.5331255286D-01 ANorm= 0.1087282354D+01 E2 = -0.4565451165D+00 EUMP2 = -0.40641671183140D+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 MinRaf= 0 MaxRaf= 2. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408771 0.000000000 0.000000000 2 6 -0.001009585 0.000000000 0.000000000 3 6 0.001280911 0.000000000 0.000000000 4 14 -0.002277207 0.000000000 0.000000000 5 1 0.000978574 0.000000000 -0.001315780 6 1 0.000978574 0.001139499 0.000657890 7 1 0.000978574 -0.001139499 0.000657890 8 1 -0.000446204 0.000000000 -0.000038136 9 1 -0.000446204 -0.000033027 0.000019068 10 1 -0.000446204 0.000033027 0.000019068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277207 RMS 0.000745678 Internal Forces: Max 0.001939426 RMS 0.000690155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.54D-01 RLast= 1.37D-01 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00230 0.05002 0.05002 0.05565 0.05565 Eigenvalues --- 0.15921 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16652 0.16652 0.17876 0.21560 Eigenvalues --- 0.23070 0.23070 0.24829 0.24829 0.33793 Eigenvalues --- 0.33793 0.33814 0.34807 0.869631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17093928D-05. Quartic linear search produced a step of -0.07918. Iteration 1 RMS(Cart)= 0.00491762 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000287 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76096 0.00093 0.00290 -0.00089 0.00201 2.76298 R2 2.32324 0.00194 0.00196 -0.00012 0.00184 2.32508 R3 3.44258 0.00066 0.00769 -0.00639 0.00130 3.44388 R4 2.79695 0.00157 0.00370 0.00411 0.00781 2.80476 R5 2.79695 0.00157 0.00370 0.00411 0.00781 2.80476 R6 2.79695 0.00157 0.00370 0.00411 0.00781 2.80476 R7 2.06610 0.00019 0.00085 -0.00046 0.00039 2.06648 R8 2.06610 0.00019 0.00085 -0.00046 0.00039 2.06648 R9 2.06610 0.00019 0.00085 -0.00046 0.00039 2.06648 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 1.91553 0.00066 0.00025 0.00348 0.00373 1.91926 A6 1.91553 0.00066 0.00025 0.00348 0.00373 1.91926 A7 1.90571 -0.00067 -0.00025 -0.00352 -0.00378 1.90193 A8 1.91553 0.00066 0.00025 0.00348 0.00373 1.91926 A9 1.90571 -0.00067 -0.00025 -0.00352 -0.00378 1.90193 A10 1.90571 -0.00067 -0.00025 -0.00352 -0.00378 1.90193 A11 1.93115 0.00040 0.00056 0.00161 0.00217 1.93332 A12 1.93115 0.00040 0.00056 0.00161 0.00217 1.93332 A13 1.88968 -0.00042 -0.00059 -0.00168 -0.00226 1.88741 A14 1.93115 0.00040 0.00056 0.00161 0.00217 1.93332 A15 1.88968 -0.00042 -0.00059 -0.00168 -0.00226 1.88741 A16 1.88968 -0.00042 -0.00059 -0.00168 -0.00226 1.88741 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.012530 0.001800 NO RMS Displacement 0.004916 0.001200 NO Predicted change in Energy=-3.068715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -2.685852 0.000000 0.000000 2 6 -1.223749 0.000000 0.000000 3 6 0.006631 0.000000 0.000000 4 14 1.829054 0.000000 0.000000 5 1 2.335844 0.000000 -1.395013 6 1 2.335844 1.208117 0.697507 7 1 2.335844 -1.208117 0.697507 8 1 -3.073656 0.000000 -1.022463 9 1 -3.073656 -0.885479 0.511231 10 1 -3.073656 0.885479 0.511231 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462104 0.000000 3 C 2.692484 1.230380 0.000000 4 Si 4.514907 3.052803 1.822423 0.000000 5 H 5.211861 3.823187 2.715013 1.484216 0.000000 6 H 5.211861 3.823187 2.715013 1.484216 2.416233 7 H 5.211861 3.823187 2.715013 1.484216 2.416233 8 H 1.093537 2.113667 3.245551 5.008194 5.422314 9 H 1.093537 2.113667 3.245551 5.008194 5.803494 10 H 1.093537 2.113667 3.245551 5.008194 5.803494 6 7 8 9 10 6 H 0.000000 7 H 2.416233 0.000000 8 H 5.803494 5.803494 0.000000 9 H 5.803494 5.422314 1.770958 0.000000 10 H 5.422314 5.803494 1.770958 1.770958 0.000000 Stoichiometry C3H6Si Framework group C3V[C3(CCCSi),3SGV(H2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -2.685208 2 6 0.000000 0.000000 -1.223104 3 6 0.000000 0.000000 0.007276 4 14 0.000000 0.000000 1.829699 5 1 0.000000 1.395013 2.336489 6 1 -1.208117 -0.697507 2.336489 7 1 1.208117 -0.697507 2.336489 8 1 0.000000 1.022463 -3.073012 9 1 0.885479 -0.511231 -3.073012 10 1 -0.885479 -0.511231 -3.073012 ---------------------------------------------------------- Rotational constants (GHZ): 55.8757110 2.0406859 2.0406859 Isotopes: C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.643. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 130.1700980683 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.753D-04 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (E) (E) (A1) (?D) (?D) (A1) (A1) (E) (E) (A1) (A1) (?B) (?C) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?B) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?B) (?B) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -405.959963857 A.U. after 8 cycles Convg = 0.6187D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 9 76 NBasis= 76 NAE= 19 NBE= 19 NFC= 8 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.24004904D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8829884 words. Actual scratch disk usage= 7506398 words. JobTyp=1 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2173864934D-01 E2= -0.5333141657D-01 alpha-beta T2 = 0.1390277436D+00 E2= -0.3501191254D+00 beta-beta T2 = 0.2173864934D-01 E2= -0.5333141657D-01 ANorm= 0.1087430477D+01 E2 = -0.4567819586D+00 EUMP2 = -0.40641674581557D+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 MinRaf= 0 MaxRaf= 2. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313339 0.000000000 0.000000000 2 6 -0.000261212 0.000000000 0.000000000 3 6 0.000129337 0.000000000 0.000000000 4 14 -0.000310409 0.000000000 0.000000000 5 1 0.000112803 0.000000000 0.000047445 6 1 0.000112803 -0.000041089 -0.000023722 7 1 0.000112803 0.000041089 -0.000023722 8 1 -0.000069822 0.000000000 -0.000061659 9 1 -0.000069822 -0.000053398 0.000030829 10 1 -0.000069822 0.000053398 0.000030829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313339 RMS 0.000108082 Internal Forces: Max 0.000171377 RMS 0.000084271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.11D+00 RLast= 1.75D-02 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00230 0.04971 0.04971 0.05529 0.05529 Eigenvalues --- 0.13846 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16652 0.16652 0.18760 0.22233 Eigenvalues --- 0.23054 0.23054 0.24827 0.24827 0.33749 Eigenvalues --- 0.33793 0.33793 0.35467 0.864911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11529352D-06. Quartic linear search produced a step of 0.07630. Iteration 1 RMS(Cart)= 0.00092581 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000055 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76298 -0.00010 0.00015 -0.00050 -0.00034 2.76263 R2 2.32508 0.00016 0.00014 0.00006 0.00020 2.32528 R3 3.44388 0.00003 0.00010 -0.00011 -0.00001 3.44387 R4 2.80476 -0.00001 0.00060 -0.00057 0.00003 2.80479 R5 2.80476 -0.00001 0.00060 -0.00057 0.00003 2.80479 R6 2.80476 -0.00001 0.00060 -0.00057 0.00003 2.80479 R7 2.06648 0.00008 0.00003 0.00022 0.00025 2.06674 R8 2.06648 0.00008 0.00003 0.00022 0.00025 2.06674 R9 2.06648 0.00008 0.00003 0.00022 0.00025 2.06674 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 1.91926 0.00017 0.00028 0.00092 0.00121 1.92046 A6 1.91926 0.00017 0.00028 0.00092 0.00121 1.92046 A7 1.90193 -0.00017 -0.00029 -0.00094 -0.00123 1.90070 A8 1.91926 0.00017 0.00028 0.00092 0.00121 1.92046 A9 1.90193 -0.00017 -0.00029 -0.00094 -0.00123 1.90070 A10 1.90193 -0.00017 -0.00029 -0.00094 -0.00123 1.90070 A11 1.93332 0.00004 0.00017 0.00015 0.00032 1.93364 A12 1.93332 0.00004 0.00017 0.00015 0.00032 1.93364 A13 1.88741 -0.00004 -0.00017 -0.00016 -0.00033 1.88708 A14 1.93332 0.00004 0.00017 0.00015 0.00032 1.93364 A15 1.88741 -0.00004 -0.00017 -0.00016 -0.00033 1.88708 A16 1.88741 -0.00004 -0.00017 -0.00016 -0.00033 1.88708 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002400 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-7.298421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -2.685544 0.000000 0.000000 2 6 -1.223622 0.000000 0.000000 3 6 0.006864 0.000000 0.000000 4 14 1.829283 0.000000 0.000000 5 1 2.337759 0.000000 -1.394413 6 1 2.337759 1.207597 0.697207 7 1 2.337759 -1.207597 0.697207 8 1 -3.073721 0.000000 -1.022465 9 1 -3.073721 -0.885481 0.511233 10 1 -3.073721 0.885481 0.511233 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461922 0.000000 3 C 2.692408 1.230486 0.000000 4 Si 4.514827 3.052905 1.822419 0.000000 5 H 5.213248 3.824633 2.716148 1.484229 0.000000 6 H 5.213248 3.824633 2.716148 1.484229 2.415195 7 H 5.213248 3.824633 2.716148 1.484229 2.415195 8 H 1.093671 2.113836 3.245834 5.008482 5.424248 9 H 1.093671 2.113836 3.245834 5.008482 5.805143 10 H 1.093671 2.113836 3.245834 5.008482 5.805143 6 7 8 9 10 6 H 0.000000 7 H 2.415195 0.000000 8 H 5.805143 5.805143 0.000000 9 H 5.805143 5.424248 1.770961 0.000000 10 H 5.424248 5.805143 1.770961 1.770961 0.000000 Stoichiometry C3H6Si Framework group C3V[C3(CCCSi),3SGV(H2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -2.685235 2 6 0.000000 0.000000 -1.223313 3 6 0.000000 0.000000 0.007173 4 14 0.000000 0.000000 1.829592 5 1 0.000000 1.394413 2.338068 6 1 -1.207597 -0.697207 2.338068 7 1 1.207597 -0.697207 2.338068 8 1 0.000000 1.022465 -3.073413 9 1 0.885481 -0.511233 -3.073413 10 1 -0.885481 -0.511233 -3.073413 ---------------------------------------------------------- Rotational constants (GHZ): 55.9068820 2.0404852 2.0404852 Isotopes: C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.643. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 130.1653770215 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.754D-04 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?C) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?B) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (A1) (?B) (?C) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RHF) = -405.959942530 A.U. after 7 cycles Convg = 0.3199D-08 -V/T = 2.0009 S**2 = 0.0000 Range of M.O.s used for correlation: 9 76 NBasis= 76 NAE= 19 NBE= 19 NFC= 8 NFV= 0 NROrb= 68 NOA= 11 NOB= 11 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.23999813D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8829884 words. Actual scratch disk usage= 7506398 words. JobTyp=1 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2174244116D-01 E2= -0.5333501697D-01 alpha-beta T2 = 0.1390460906D+00 E2= -0.3501340045D+00 beta-beta T2 = 0.2174244116D-01 E2= -0.5333501697D-01 ANorm= 0.1087442400D+01 E2 = -0.4568040385D+00 EUMP2 = -0.40641674656842D+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 MinRaf= 0 MaxRaf= 2. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037750 0.000000000 0.000000000 2 6 0.000007230 0.000000000 0.000000000 3 6 0.000005144 0.000000000 0.000000000 4 14 -0.000052709 0.000000000 0.000000000 5 1 0.000004009 0.000000000 0.000002108 6 1 0.000004009 -0.000001825 -0.000001054 7 1 0.000004009 0.000001825 -0.000001054 8 1 -0.000003148 0.000000000 0.000001323 9 1 -0.000003148 0.000001146 -0.000000661 10 1 -0.000003148 -0.000001146 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052709 RMS 0.000012081 Internal Forces: Max 0.000040681 RMS 0.000010879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.03D+00 RLast= 3.14D-03 DXMaxT set to 4.10D-01 Eigenvalues --- 0.00230 0.04965 0.04965 0.05519 0.05519 Eigenvalues --- 0.12784 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16652 0.16652 0.19269 0.22055 Eigenvalues --- 0.23051 0.23051 0.24827 0.24827 0.33793 Eigenvalues --- 0.33793 0.33877 0.35042 0.875211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31192489D-08. Quartic linear search produced a step of 0.03975. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76263 -0.00003 -0.00001 -0.00007 -0.00009 2.76254 R2 2.32528 -0.00004 0.00001 -0.00005 -0.00004 2.32524 R3 3.44387 -0.00004 0.00000 -0.00021 -0.00021 3.44367 R4 2.80479 0.00000 0.00000 0.00001 0.00001 2.80480 R5 2.80479 0.00000 0.00000 0.00001 0.00001 2.80480 R6 2.80479 0.00000 0.00000 0.00001 0.00001 2.80480 R7 2.06674 0.00000 0.00001 -0.00001 0.00000 2.06674 R8 2.06674 0.00000 0.00001 -0.00001 0.00000 2.06674 R9 2.06674 0.00000 0.00001 -0.00001 0.00000 2.06674 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 1.92046 0.00001 0.00005 0.00002 0.00006 1.92053 A6 1.92046 0.00001 0.00005 0.00002 0.00006 1.92053 A7 1.90070 -0.00001 -0.00005 -0.00002 -0.00006 1.90064 A8 1.92046 0.00001 0.00005 0.00002 0.00006 1.92053 A9 1.90070 -0.00001 -0.00005 -0.00002 -0.00006 1.90064 A10 1.90070 -0.00001 -0.00005 -0.00002 -0.00006 1.90064 A11 1.93364 0.00000 0.00001 0.00002 0.00003 1.93367 A12 1.93364 0.00000 0.00001 0.00002 0.00003 1.93367 A13 1.88708 0.00000 -0.00001 -0.00002 -0.00003 1.88705 A14 1.93364 0.00000 0.00001 0.00002 0.00003 1.93367 A15 1.88708 0.00000 -0.00001 -0.00002 -0.00003 1.88705 A16 1.88708 0.00000 -0.00001 -0.00002 -0.00003 1.88705 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-7.666376D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.4619 -DE/DX = 0. ! ! R2 R(3,2) 1.2305 -DE/DX = 0. ! ! R3 R(4,3) 1.8224 -DE/DX = 0. ! ! R4 R(5,4) 1.4842 -DE/DX = 0. ! ! R5 R(6,4) 1.4842 -DE/DX = 0. ! ! R6 R(7,4) 1.4842 -DE/DX = 0. ! ! R7 R(8,1) 1.0937 -DE/DX = 0. ! ! R8 R(9,1) 1.0937 -DE/DX = 0. ! ! R9 R(10,1) 1.0937 -DE/DX = 0. ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ! A3 L(2,3,4) 180. -DE/DX = 0. ! ! A4 L(2,3,4) 180. -DE/DX = 0. ! ! A5 A(3,4,5) 110.0345 -DE/DX = 0. ! ! A6 A(3,4,6) 110.0345 -DE/DX = 0. ! ! A7 A(5,4,6) 108.9021 -DE/DX = 0. ! ! A8 A(3,4,7) 110.0345 -DE/DX = 0. ! ! A9 A(5,4,7) 108.9021 -DE/DX = 0. ! ! A10 A(6,4,7) 108.9021 -DE/DX = 0. ! ! A11 A(2,1,8) 110.7892 -DE/DX = 0. ! ! A12 A(2,1,9) 110.7892 -DE/DX = 0. ! ! A13 A(8,1,9) 108.1217 -DE/DX = 0. ! ! A14 A(2,1,10) 110.7892 -DE/DX = 0. ! ! A15 A(8,1,10) 108.1217 -DE/DX = 0. ! ! A16 A(9,1,10) 108.1217 -DE/DX = 0. ! ! D1 D(5,4,1,8) 0. -DE/DX = 0. ! ! D2 D(5,4,1,9) 120. -DE/DX = 0. ! ! D3 D(5,4,1,10) -120. -DE/DX = 0. ! ! D4 D(6,4,1,8) 120. -DE/DX = 0. ! ! D5 D(6,4,1,9) -120. -DE/DX = 0. ! ! D6 D(6,4,1,10) 0. -DE/DX = 0. ! ! D7 D(7,4,1,8) -120. -DE/DX = 0. ! ! D8 D(7,4,1,9) 0. -DE/DX = 0. ! ! D9 D(7,4,1,10) 120. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -2.685235 0.000000 0.000000 2 6 -1.223313 0.000000 0.000000 3 6 0.007173 0.000000 0.000000 4 14 1.829592 0.000000 0.000000 5 1 2.338068 0.000000 -1.394413 6 1 2.338068 1.207597 0.697207 7 1 2.338068 -1.207597 0.697207 8 1 -3.073413 0.000000 -1.022465 9 1 -3.073413 -0.885481 0.511233 10 1 -3.073413 0.885481 0.511233 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461922 0.000000 3 C 2.692408 1.230486 0.000000 4 Si 4.514827 3.052905 1.822419 0.000000 5 H 5.213248 3.824633 2.716148 1.484229 0.000000 6 H 5.213248 3.824633 2.716148 1.484229 2.415195 7 H 5.213248 3.824633 2.716148 1.484229 2.415195 8 H 1.093671 2.113836 3.245834 5.008482 5.424248 9 H 1.093671 2.113836 3.245834 5.008482 5.805143 10 H 1.093671 2.113836 3.245834 5.008482 5.805143 6 7 8 9 10 6 H 0.000000 7 H 2.415195 0.000000 8 H 5.805143 5.805143 0.000000 9 H 5.805143 5.424248 1.770961 0.000000 10 H 5.424248 5.805143 1.770961 1.770961 0.000000 Stoichiometry C3H6Si Framework group C3V[C3(CCCSi),3SGV(H2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -2.685235 2 6 0.000000 0.000000 -1.223313 3 6 0.000000 0.000000 0.007173 4 14 0.000000 0.000000 1.829592 5 1 0.000000 1.394413 2.338068 6 1 -1.207597 -0.697207 2.338068 7 1 1.207597 -0.697207 2.338068 8 1 0.000000 1.022465 -3.073413 9 1 0.885481 -0.511233 -3.073413 10 1 -0.885481 -0.511233 -3.073413 ---------------------------------------------------------- Rotational constants (GHZ): 55.9068820 2.0404852 2.0404852 Isotopes: C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.643. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 130.1653770215 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (E) (E) Virtual (?C) (?C) (A1) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?C) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?B) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (A1) (?B) (?C) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.77417 -11.25716 -11.24970 -11.20982 -6.13154 Alpha occ. eigenvalues -- -4.23787 -4.23777 -4.23777 -1.05512 -0.95228 Alpha occ. eigenvalues -- -0.75271 -0.64403 -0.59547 -0.59547 -0.54159 Alpha occ. eigenvalues -- -0.48815 -0.48815 -0.37166 -0.37166 Alpha virt. eigenvalues -- 0.15238 0.15238 0.16452 0.24628 0.25023 Alpha virt. eigenvalues -- 0.25023 0.28135 0.32453 0.32453 0.33780 Alpha virt. eigenvalues -- 0.39697 0.41692 0.41692 0.46940 0.61466 Alpha virt. eigenvalues -- 0.74125 0.74125 0.83560 0.83560 0.83724 Alpha virt. eigenvalues -- 0.83724 0.88847 0.91111 0.91111 1.00946 Alpha virt. eigenvalues -- 1.07687 1.07687 1.13616 1.13616 1.15135 Alpha virt. eigenvalues -- 1.18886 1.25332 1.29645 1.43753 1.43753 Alpha virt. eigenvalues -- 1.48066 1.71226 1.71226 1.72360 1.83007 Alpha virt. eigenvalues -- 1.83007 1.85557 2.17515 2.17515 2.24626 Alpha virt. eigenvalues -- 2.24626 2.41349 2.55824 2.55824 2.91119 Alpha virt. eigenvalues -- 3.05693 3.05693 3.29440 3.69140 4.52440 Alpha virt. eigenvalues -- 4.70896 5.04055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120317 0.278813 -0.039781 0.001122 -0.000005 -0.000005 2 C 0.278813 4.808410 0.860078 -0.041902 -0.000223 -0.000223 3 C -0.039781 0.860078 5.307724 0.430806 -0.020612 -0.020612 4 Si 0.001122 -0.041902 0.430806 11.848617 0.381926 0.381926 5 H -0.000005 -0.000223 -0.020612 0.381926 0.817588 -0.018347 6 H -0.000005 -0.000223 -0.020612 0.381926 -0.018347 0.817588 7 H -0.000005 -0.000223 -0.020612 0.381926 -0.018347 -0.018347 8 H 0.391652 -0.039585 -0.002442 -0.000117 0.000004 -0.000001 9 H 0.391652 -0.039585 -0.002442 -0.000117 -0.000001 -0.000001 10 H 0.391652 -0.039585 -0.002442 -0.000117 -0.000001 0.000004 7 8 9 10 1 C -0.000005 0.391652 0.391652 0.391652 2 C -0.000223 -0.039585 -0.039585 -0.039585 3 C -0.020612 -0.002442 -0.002442 -0.002442 4 Si 0.381926 -0.000117 -0.000117 -0.000117 5 H -0.018347 0.000004 -0.000001 -0.000001 6 H -0.018347 -0.000001 -0.000001 0.000004 7 H 0.817588 -0.000001 0.000004 -0.000001 8 H -0.000001 0.494255 -0.025396 -0.025396 9 H 0.000004 -0.025396 0.494255 -0.025396 10 H -0.000001 -0.025396 -0.025396 0.494255 Total atomic charges: 1 1 C -0.535413 2 C 0.214023 3 C -0.489665 4 Si 0.615928 5 H -0.141984 6 H -0.141984 7 H -0.141984 8 H 0.207026 9 H 0.207026 10 H 0.207026 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085666 2 C 0.214023 3 C -0.489665 4 Si 0.189976 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 616.4640 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.5795 Tot= 1.5795 Quadrupole moment (Debye-Ang): XX= -34.2629 YY= -34.2629 ZZ= -26.6499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.6680 ZZZ= -25.1446 XYY= 0.0000 XXY= 0.6680 XXZ= -5.1836 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1836 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -66.7317 YYYY= -66.7317 ZZZZ= -723.9097 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.9728 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.2439 XXZZ= -141.2104 YYZZ= -141.2104 XXYZ= 4.9728 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.301653770215D+02 E-N=-1.221468137104D+03 KE= 4.056016594140D+02 Symmetry A' KE= 3.754984988366D+02 Symmetry A" KE= 3.010316057748D+01 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|C3H6Si1|PCUSER|10-Jan-1996|0||#RHF/ 6-31G* OPT MP2||SiH3-C2-CH3||0,1|C,-2.6852350577,0.,0.|C,-1.2233129977 ,0.,0.|C,0.0071727438,0.,0.|Si,1.8295919084,0.,0.|H,2.3380676873,0.,-1 .3944134715|H,2.3380676873,1.2075974897,0.6972067357|H,2.3380676873,-1 .2075974897,0.6972067357|H,-3.0734126366,0.,-1.0224650589|H,-3.0734126 366,-0.8854807155,0.5112325294|H,-3.0734126366,0.8854807155,0.51123252 94||Version=486-Windows-G94RevB.2|HF=-405.9599425|MP2=-406.4167466|RMS D=3.199e-009|RMSF=1.208e-005|Dipole=-0.5664315,0.,0.|PG=C03V [C3(C1C1C 1Si1),3SGV(H2)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 8 hours 23 minutes 52.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94