Entering Link 1 = L1.EXE PID= 1286. 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 10-Jan-1996 *********************************************** %chk=631USM Default route: MaxDisk=209715200 ---------------------------- #UHF/6-31G* OPT=Z-matrix MP2 ---------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/7=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=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,7=2,16=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//2; 3/5=1,6=6,7=1,11=2,25=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 3.18 R4 4.44 R5 6.4 Scan 3 -0.1 Constants: R6 1.48423 A6 110.0345 R9 1.09367 A9 110.7892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 3.18 estimate D2E/DX2 ! ! R4 4.44 estimate D2E/DX2 ! ! R5 6.4 Scan ! ! R6 1.4842 Frozen ! ! A6 110.0345 Frozen ! ! R9 1.0937 Frozen ! ! A9 110.7892 Frozen ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 4 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.180000( 2) 1 90.000( 11) 4 3 C 2 4.440000( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.400000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.180000 0.000000 1.000000 4 6 4.440000 0.000000 1.000000 5 14 6.400000 0.000000 1.000000 6 1 6.908476 0.000000 -0.394413 7 1 6.908476 1.207597 1.697207 8 1 6.908476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.333527 3.180000 0.000000 4 C 4.551220 4.440000 1.260000 0.000000 5 Si 6.477654 6.400000 3.220000 1.960000 0.000000 6 H 6.919726 7.047796 3.980694 2.835095 1.484229 7 H 7.215666 7.047796 3.980694 2.835095 1.484229 8 H 7.215666 7.047796 3.980694 2.835095 1.484229 9 H 0.388827 1.093671 3.711782 4.935254 6.864750 10 H 1.794040 1.093671 3.711782 4.935254 6.864750 11 H 1.794040 1.093671 3.711782 4.935254 6.864750 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.306127 7.593202 7.593202 0.000000 10 H 7.593202 7.593202 7.306127 1.770961 0.000000 11 H 7.593202 7.306127 7.593202 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -4.075813 2 6 0.000000 0.000000 -0.895813 3 6 0.000000 0.000000 0.364187 4 14 0.000000 0.000000 2.324187 5 1 0.000000 1.394413 2.832663 6 1 -1.207597 -0.697207 2.832663 7 1 1.207597 -0.697207 2.832663 8 1 0.000000 1.022465 -4.463991 9 1 0.885481 -0.511232 -4.463991 10 1 -0.885481 -0.511232 -4.463991 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1220780 1.1220780 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.5406656686 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.637D-03 Projected CNDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (?C) (?C) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?D) (?D) (A1) (?D) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?E) (?E) (?E) (?C) (?C) (?E) (?E) (?C) (?C) (?B) (?B) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (?C) (?C) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?D) (?D) (A1) (?D) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?E) (?E) (?E) (?C) (?C) (?E) (?E) (?C) (?C) (?B) (?B) of initial guess= 0.0000 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(UHF) = -405.673647297 A.U. after 16 cycles Convg = 0.3337D-08 -V/T = 2.0022 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8512356 words. Actual scratch disk usage= 7192318 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7192318 words. JobTyp=3 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 = 0.2529148192D-01 E2= -0.5310225781D-01 alpha-beta T2 = 0.2057108518D+00 E2= -0.3828814311D+00 beta-beta T2 = 0.2529148192D-01 E2= -0.5310225781D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40567364730D+03 E(PMP2)= -0.40616273324D+03 ANorm= 0.1120845135D+01 E2 = -0.4890859467D+00 EUMP2 = -0.40616273324338D+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= 2.61D-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 -0.011228459 0.000000000 0.000000000 2 6 0.002230812 0.000000000 0.000000000 3 6 -0.002377384 0.000000000 0.000000000 4 14 -0.028820241 0.000000000 0.000000000 5 1 -0.003788801 0.000000000 0.000732807 6 1 -0.003788801 -0.000634629 -0.000366403 7 1 -0.003788801 0.000634629 -0.000366403 8 1 0.017187225 0.000000000 -0.004979869 9 1 0.017187225 -0.004312693 0.002489934 10 1 0.017187225 0.004312693 0.002489934 ------------------------------------------------------------------- Cartesian Forces: Max 0.028820241 RMS 0.008108819 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.002231( 2) 1 0.000000( 11) 3 C 2 -0.002377( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.040187( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001986( 5) 2 -0.009280( 14) 1 0.000000( 22) 0 6 H 5 -0.001986( 6) 2 -0.009280( 15) 1 0.000000( 23) 0 7 H 5 -0.001986( 7) 2 -0.009280( 16) 1 0.000000( 24) 0 8 H 2 -0.001445( 8) 3 -0.036862( 17) 1 0.000000( 25) 0 9 H 2 -0.001445( 9) 3 -0.036862( 18) 1 0.000000( 26) 0 10 H 2 -0.001445( 10) 3 -0.036862( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.040186645 RMS 0.014880256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.76478 -11.41005 -11.21557 -11.17068 -6.11849 Alpha occ. eigenvalues -- -4.22499 -4.22499 -4.22438 -1.02365 -0.92505 Alpha occ. eigenvalues -- -0.70986 -0.66670 -0.66670 -0.51541 -0.46710 Alpha occ. eigenvalues -- -0.46710 -0.35279 -0.31916 -0.31916 Alpha virt. eigenvalues -- -0.06354 0.18300 0.18813 0.18813 0.19505 Alpha virt. eigenvalues -- 0.24726 0.24726 0.29871 0.29891 0.29891 Alpha virt. eigenvalues -- 0.36024 0.42485 0.42485 0.45243 0.62280 Alpha virt. eigenvalues -- 0.64084 0.64084 0.80383 0.80383 0.81467 Alpha virt. eigenvalues -- 0.86262 0.86262 0.89571 0.91107 0.91107 Alpha virt. eigenvalues -- 0.94167 1.04866 1.04866 1.07534 1.07534 Alpha virt. eigenvalues -- 1.09558 1.16689 1.18180 1.28328 1.42399 Alpha virt. eigenvalues -- 1.45731 1.45731 1.62995 1.82277 1.82277 Alpha virt. eigenvalues -- 1.89181 1.89181 1.90529 1.90529 2.07095 Alpha virt. eigenvalues -- 2.29084 2.29084 2.45333 2.45333 2.62677 Alpha virt. eigenvalues -- 2.88128 2.88128 3.20776 3.46027 4.41082 Alpha virt. eigenvalues -- 4.49324 4.69552 Beta occ. eigenvalues -- -68.76478 -11.41005 -11.21557 -11.17068 -6.11849 Beta occ. eigenvalues -- -4.22499 -4.22499 -4.22438 -1.02365 -0.92505 Beta occ. eigenvalues -- -0.70986 -0.66670 -0.66670 -0.51541 -0.46710 Beta occ. eigenvalues -- -0.46710 -0.35279 -0.31916 -0.31916 Beta virt. eigenvalues -- -0.06354 0.18300 0.18813 0.18813 0.19505 Beta virt. eigenvalues -- 0.24726 0.24726 0.29871 0.29891 0.29891 Beta virt. eigenvalues -- 0.36024 0.42485 0.42485 0.45243 0.62280 Beta virt. eigenvalues -- 0.64084 0.64084 0.80383 0.80383 0.81467 Beta virt. eigenvalues -- 0.86262 0.86262 0.89571 0.91107 0.91107 Beta virt. eigenvalues -- 0.94167 1.04866 1.04866 1.07534 1.07534 Beta virt. eigenvalues -- 1.09558 1.16689 1.18180 1.28328 1.42399 Beta virt. eigenvalues -- 1.45731 1.45731 1.62995 1.82277 1.82277 Beta virt. eigenvalues -- 1.89181 1.89181 1.90529 1.90529 2.07095 Beta virt. eigenvalues -- 2.29084 2.29084 2.45333 2.45333 2.62677 Beta virt. eigenvalues -- 2.88128 2.88128 3.20776 3.46027 4.41082 Beta virt. eigenvalues -- 4.49324 4.69552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093762 0.100945 0.002218 0.000176 0.000000 0.000000 2 C 0.100945 5.218048 0.993008 -0.034706 0.000063 0.000063 3 C 0.002218 0.993008 5.123079 0.392583 -0.017840 -0.017840 4 Si 0.000176 -0.034706 0.392583 11.820166 0.376040 0.376040 5 H 0.000000 0.000063 -0.017840 0.376040 0.828544 -0.019201 6 H 0.000000 0.000063 -0.017840 0.376040 -0.019201 0.828544 7 H 0.000000 0.000063 -0.017840 0.376040 -0.019201 -0.019201 8 H 0.361201 -0.000985 -0.000018 -0.000001 0.000000 0.000000 9 H 0.361201 -0.000985 -0.000018 -0.000001 0.000000 0.000000 10 H 0.361201 -0.000985 -0.000018 -0.000001 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.361201 0.361201 0.361201 2 C 0.000063 -0.000985 -0.000985 -0.000985 3 C -0.017840 -0.000018 -0.000018 -0.000018 4 Si 0.376040 -0.000001 -0.000001 -0.000001 5 H -0.019201 0.000000 0.000000 0.000000 6 H -0.019201 0.000000 0.000000 0.000000 7 H 0.828544 0.000000 0.000000 0.000000 8 H 0.000000 0.442522 -0.028709 -0.028709 9 H 0.000000 -0.028709 0.442522 -0.028709 10 H 0.000000 -0.028709 -0.028709 0.442522 Total atomic charges: 1 1 C -0.280706 2 C -0.274527 3 C -0.457315 4 Si 0.693665 5 H -0.148406 6 H -0.148406 7 H -0.148406 8 H 0.254700 9 H 0.254700 10 H 0.254700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.483395 2 C -0.274527 3 C -0.457315 4 Si 0.248448 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 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 Si 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 Total atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 Si 0.000000 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 spin densities= 0.00000 Fermi contact analysis (atomic units). 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 Si 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Electronic spatial extent (au): = 1023.0975 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -7.6585 Tot= 7.6585 Quadrupole moment (Debye-Ang): XX= -35.0881 YY= -35.0881 ZZ= 8.8701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.4866 ZZZ= -210.9083 XYY= 0.0000 XXY= 0.4866 XXZ= -9.6292 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.6292 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.7028 YYYY= -67.7028 ZZZZ= -443.5307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -7.6957 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.5676 XXZZ= -224.9733 YYZZ= -224.9733 XXYZ= 7.6957 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.095406656686D+02 E-N=-1.179637205357D+03 KE= 4.047817783846D+02 Symmetry A' KE= 1.873165213498D+02 Symmetry A" KE= 1.507436784250D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R3 R4 R5 R6 A6 R3 0.81101 R4 -0.79649 0.96788 R5 0.00000 -0.16694 0.16841 R6 0.00000 0.00000 0.00000 0.52725 A6 0.00000 0.00000 0.00000 0.00000 1.47334 R9 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.08910 1.689781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.32359161D-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 6.00933 0.00223 0.00000 0.00176 0.00176 6.01109 R4 8.39038 -0.00238 0.00000 -0.00100 -0.00100 8.38938 R5 12.09425 -0.04019 0.00000 0.00000 0.00000 12.09425 R6 2.80479 -0.00596 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02784 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00433 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11059 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-3.161770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.180933( 2) 1 90.000( 11) 4 3 C 2 4.439468( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.400000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.180933 0.000000 1.000000 4 6 4.439468 0.000000 1.000000 5 14 6.400000 0.000000 1.000000 6 1 6.908476 0.000000 -0.394413 7 1 6.908476 1.207597 1.697207 8 1 6.908476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.334417 3.180933 0.000000 4 C 4.550701 4.439468 1.258535 0.000000 5 Si 6.477654 6.400000 3.219067 1.960532 0.000000 6 H 6.919726 7.047796 3.979819 2.835558 1.484229 7 H 7.215666 7.047796 3.979819 2.835558 1.484229 8 H 7.215666 7.047796 3.979819 2.835558 1.484229 9 H 0.388827 1.093671 3.712679 4.934734 6.864750 10 H 1.794040 1.093671 3.712679 4.934734 6.864750 11 H 1.794040 1.093671 3.712679 4.934734 6.864750 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.306127 7.593202 7.593202 0.000000 10 H 7.593202 7.593202 7.306127 1.770961 0.000000 11 H 7.593202 7.306127 7.593202 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -4.075876 2 6 0.000000 0.000000 -0.894943 3 6 0.000000 0.000000 0.363592 4 14 0.000000 0.000000 2.324124 5 1 0.000000 1.394413 2.832599 6 1 -1.207597 -0.697207 2.832599 7 1 1.207597 -0.697207 2.832599 8 1 0.000000 1.022465 -4.464054 9 1 0.885481 -0.511232 -4.464054 10 1 -0.885481 -0.511232 -4.464054 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1221412 1.1221412 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.5544357189 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.621D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -405.673770566 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0022 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8512356 words. Actual scratch disk usage= 7192339 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7192339 words. JobTyp=3 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 = 0.2525891425D-01 E2= -0.5307544863D-01 alpha-beta T2 = 0.2056775090D+00 E2= -0.3828151281D+00 beta-beta T2 = 0.2525891425D-01 E2= -0.5307544863D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40567377057D+03 E(PMP2)= -0.40616273659D+03 ANorm= 0.1120801203D+01 E2 = -0.4889660253D+00 EUMP2 = -0.40616273659108D+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= 3.15D-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 -0.011258142 0.000000000 0.000000000 2 6 0.000160292 0.000000000 0.000000000 3 6 -0.000103861 0.000000000 0.000000000 4 14 -0.028936805 0.000000000 0.000000000 5 1 -0.003794613 0.000000000 0.000734780 6 1 -0.003794613 -0.000636338 -0.000367390 7 1 -0.003794613 0.000636338 -0.000367390 8 1 0.017174118 0.000000000 -0.004980801 9 1 0.017174118 -0.004313500 0.002490400 10 1 0.017174118 0.004313500 0.002490400 ------------------------------------------------------------------- Cartesian Forces: Max 0.028936805 RMS 0.008099823 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000160( 2) 1 0.000000( 11) 3 C 2 -0.000104( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.040321( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001990( 5) 2 -0.009293( 14) 1 0.000000( 22) 0 6 H 5 -0.001990( 6) 2 -0.009293( 15) 1 0.000000( 23) 0 7 H 5 -0.001990( 7) 2 -0.009293( 16) 1 0.000000( 24) 0 8 H 2 -0.001439( 8) 3 -0.036837( 17) 1 0.000000( 25) 0 9 H 2 -0.001439( 9) 3 -0.036837( 18) 1 0.000000( 26) 0 10 H 2 -0.001439( 10) 3 -0.036837( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.040320645 RMS 0.014874647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.06D+00 RLast= 2.03D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.74240 R4 -0.75472 0.94256 R5 -0.00722 -0.16283 0.16841 R6 0.00247 -0.00141 0.00000 0.52725 A6 0.00862 -0.00491 0.00000 0.00000 1.47334 R9 -0.00355 0.00202 0.00000 0.00000 0.00000 A9 -0.01582 0.00901 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.08115 1.603811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94647515D-08. Quartic linear search produced a step of 0.06575. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 6.01109 0.00016 0.00012 0.00044 0.00056 6.01165 R4 8.38938 -0.00010 -0.00007 0.00040 0.00034 8.38972 R5 12.09425 -0.04032 0.00000 0.00000 0.00000 12.09425 R6 2.80479 -0.00597 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02788 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00432 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11051 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.756246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 3.1809 -DE/DX = 0.0002 ! ! R4 4.4395 -DE/DX = -0.0001 ! ! R5 6.4 -DE/DX = -0.0403 ! ! R6 1.4842 -DE/DX = -0.006 ! ! A6 110.0345 -DE/DX = -0.0279 ! ! R9 1.0937 -DE/DX = -0.0043 ! ! A9 110.7892 -DE/DX = -0.1105 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.180933( 2) 1 90.000( 11) 4 3 C 2 4.439468( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.300000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.180933 0.000000 1.000000 4 6 4.439468 0.000000 1.000000 5 14 6.300000 0.000000 1.000000 6 1 6.808476 0.000000 -0.394413 7 1 6.808476 1.207597 1.697207 8 1 6.808476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.334417 3.180933 0.000000 4 C 4.550701 4.439468 1.258535 0.000000 5 Si 6.378871 6.300000 3.119067 1.860532 0.000000 6 H 6.819890 6.949801 3.886316 2.748924 1.484229 7 H 7.119982 6.949801 3.886316 2.748924 1.484229 8 H 7.119982 6.949801 3.886316 2.748924 1.484229 9 H 0.388827 1.093671 3.712679 4.934734 6.765881 10 H 1.794040 1.093671 3.712679 4.934734 6.765881 11 H 1.794040 1.093671 3.712679 4.934734 6.765881 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.206259 7.497158 7.497158 0.000000 10 H 7.497158 7.497158 7.206259 1.770961 0.000000 11 H 7.497158 7.206259 7.497158 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -4.031140 2 6 0.000000 0.000000 -0.850206 3 6 0.000000 0.000000 0.408329 4 14 0.000000 0.000000 2.268860 5 1 0.000000 1.394413 2.777336 6 1 -1.207597 -0.697207 2.777336 7 1 1.207597 -0.697207 2.777336 8 1 0.000000 1.022465 -4.419317 9 1 0.885481 -0.511232 -4.419317 10 1 -0.885481 -0.511232 -4.419317 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1584593 1.1584593 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 111.5642061357 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.457D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.680491420 A.U. after 13 cycles Convg = 0.4404D-08 -V/T = 2.0019 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8521020 words. Actual scratch disk usage= 7200593 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7200593 words. JobTyp=3 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 = 0.2512695266D-01 E2= -0.5307515474D-01 alpha-beta T2 = 0.2027174748D+00 E2= -0.3810823970D+00 beta-beta T2 = 0.2512695266D-01 E2= -0.5307515474D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40568049142D+03 E(PMP2)= -0.40616772413D+03 ANorm= 0.1119362042D+01 E2 = -0.4872327065D+00 EUMP2 = -0.40616772412616D+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= 5.07D-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 -0.011278974 0.000000000 0.000000000 2 6 0.000120798 0.000000000 0.000000000 3 6 -0.031279772 0.000000000 0.000000000 4 14 -0.002760603 0.000000000 0.000000000 5 1 -0.002433307 0.000000000 0.000560750 6 1 -0.002433307 -0.000485624 -0.000280375 7 1 -0.002433307 0.000485624 -0.000280375 8 1 0.017499490 0.000000000 -0.004963914 9 1 0.017499490 -0.004298876 0.002481957 10 1 0.017499490 0.004298876 0.002481957 ------------------------------------------------------------------- Cartesian Forces: Max 0.031279772 RMS 0.008415460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000121( 2) 1 0.000000( 11) 3 C 2 -0.031280( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.010061( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001360( 5) 2 -0.005873( 14) 1 0.000000( 22) 0 6 H 5 -0.001360( 6) 2 -0.005873( 15) 1 0.000000( 23) 0 7 H 5 -0.001360( 7) 2 -0.005873( 16) 1 0.000000( 24) 0 8 H 2 -0.001570( 8) 3 -0.037453( 17) 1 0.000000( 25) 0 9 H 2 -0.001570( 9) 3 -0.037453( 18) 1 0.000000( 26) 0 10 H 2 -0.001570( 10) 3 -0.037453( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.037453414 RMS 0.014147841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R3 R4 R5 R6 A6 R3 0.74240 R4 -0.75472 0.94256 R5 -0.00722 -0.16283 0.16841 R6 0.00247 -0.00141 0.00000 0.52725 A6 0.00862 -0.00491 0.00000 0.00000 1.47334 R9 -0.00355 0.00202 0.00000 0.00000 0.00000 A9 -0.01582 0.00901 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.08115 1.603811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.22245846D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 6.01109 0.00012 0.00000 -0.16904 -0.16904 5.84205 R4 8.38938 -0.03128 0.00000 -0.16761 -0.16761 8.22177 R5 11.90527 -0.01006 0.00000 0.00000 0.00000 11.90527 R6 2.80479 -0.00408 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.01762 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00471 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11236 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.031280 0.000450 NO RMS Force 0.022118 0.000300 NO Maximum Displacement 0.169042 0.001800 NO RMS Displacement 0.089976 0.001200 NO Predicted change in Energy=-2.463251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.091480( 2) 1 90.000( 11) 4 3 C 2 4.350772( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.300000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.091480 0.000000 1.000000 4 6 4.350772 0.000000 1.000000 5 14 6.300000 0.000000 1.000000 6 1 6.808476 0.000000 -0.394413 7 1 6.808476 1.207597 1.697207 8 1 6.808476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.249192 3.091480 0.000000 4 C 4.464215 4.350772 1.259292 0.000000 5 Si 6.378871 6.300000 3.208520 1.949228 0.000000 6 H 6.819890 6.949801 3.969943 2.825721 1.484229 7 H 7.119982 6.949801 3.969943 2.825721 1.484229 8 H 7.119982 6.949801 3.969943 2.825721 1.484229 9 H 0.388827 1.093671 3.626769 4.847997 6.765881 10 H 1.794040 1.093671 3.626769 4.847997 6.765881 11 H 1.794040 1.093671 3.626769 4.847997 6.765881 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.206259 7.497158 7.497158 0.000000 10 H 7.497158 7.497158 7.206259 1.770961 0.000000 11 H 7.497158 7.206259 7.497158 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -4.003011 2 6 0.000000 0.000000 -0.911531 3 6 0.000000 0.000000 0.347761 4 14 0.000000 0.000000 2.296989 5 1 0.000000 1.394413 2.805465 6 1 -1.207597 -0.697207 2.805465 7 1 1.207597 -0.697207 2.805465 8 1 0.000000 1.022465 -4.391188 9 1 0.885481 -0.511232 -4.391188 10 1 -0.885481 -0.511232 -4.391188 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1548156 1.1548156 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 110.2809178027 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.514D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?B) (?B) (?B) (?C) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?B) (?B) (?B) (?B) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?B) (?B) (?B) (?C) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?B) (?B) (?B) (?B) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.684082368 A.U. after 13 cycles Convg = 0.5418D-08 -V/T = 2.0022 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8547468 words. Actual scratch disk usage= 7225598 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7225598 words. JobTyp=3 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 = 0.2507722209D-01 E2= -0.5298214160D-01 alpha-beta T2 = 0.1997098014D+00 E2= -0.3806417221D+00 beta-beta T2 = 0.2507722209D-01 E2= -0.5298214160D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40568408237D+03 E(PMP2)= -0.40617068837D+03 ANorm= 0.1117973276D+01 E2 = -0.4866060053D+00 EUMP2 = -0.40617068837351D+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= 5.10D-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 -0.009673151 0.000000000 0.000000000 2 6 -0.004107119 0.000000000 0.000000000 3 6 -0.002091855 0.000000000 0.000000000 4 14 -0.028403319 0.000000000 0.000000000 5 1 -0.003326875 0.000000000 0.000647233 6 1 -0.003326875 -0.000560520 -0.000323617 7 1 -0.003326875 0.000560520 -0.000323617 8 1 0.018085357 0.000000000 -0.005148659 9 1 0.018085357 -0.004458870 0.002574330 10 1 0.018085357 0.004458870 0.002574330 ------------------------------------------------------------------- Cartesian Forces: Max 0.028403319 RMS 0.008199167 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 -0.004107( 2) 1 0.000000( 11) 3 C 2 -0.002092( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.038384( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001748( 5) 2 -0.008145( 14) 1 0.000000( 22) 0 6 H 5 -0.001748( 6) 2 -0.008145( 15) 1 0.000000( 23) 0 7 H 5 -0.001748( 7) 2 -0.008145( 16) 1 0.000000( 24) 0 8 H 2 -0.001606( 8) 3 -0.038721( 17) 1 0.000000( 25) 0 9 H 2 -0.001606( 9) 3 -0.038721( 18) 1 0.000000( 26) 0 10 H 2 -0.001606( 10) 3 -0.038721( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.038720932 RMS 0.015163803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.20D+00 RLast= 2.38D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73278 R4 -0.76130 0.93896 R5 -0.00694 -0.16255 0.16841 R6 0.00046 -0.00339 0.00000 0.52725 A6 -0.00249 -0.01592 0.00000 0.00000 1.47334 R9 -0.00331 0.00225 0.00000 0.00000 0.00000 A9 -0.01976 0.00511 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.06762 1.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.77270094D-05. Quartic linear search produced a step of 0.36147. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.84205 -0.00411 -0.06110 -0.01107 -0.07218 5.76987 R4 8.22177 -0.00209 -0.06059 -0.00144 -0.06202 8.15974 R5 11.90527 -0.03838 0.00000 0.00000 0.00000 11.90527 R6 2.80479 -0.00524 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02443 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00482 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11616 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.072178 0.001800 NO RMS Displacement 0.035969 0.001200 NO Predicted change in Energy=-3.066615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.053285( 2) 1 90.000( 11) 4 3 C 2 4.317951( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.300000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.053285 0.000000 1.000000 4 6 4.317951 0.000000 1.000000 5 14 6.300000 0.000000 1.000000 6 1 6.808476 0.000000 -0.394413 7 1 6.808476 1.207597 1.697207 8 1 6.808476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.212873 3.053285 0.000000 4 C 4.432234 4.317951 1.264666 0.000000 5 Si 6.378871 6.300000 3.246715 1.982049 0.000000 6 H 6.819890 6.949801 4.005726 2.854313 1.484229 7 H 7.119982 6.949801 4.005726 2.854313 1.484229 8 H 7.119982 6.949801 4.005726 2.854313 1.484229 9 H 0.388827 1.093671 3.590139 4.815919 6.765881 10 H 1.794040 1.093671 3.590139 4.815919 6.765881 11 H 1.794040 1.093671 3.590139 4.815919 6.765881 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.206259 7.497158 7.497158 0.000000 10 H 7.497158 7.497158 7.206259 1.770961 0.000000 11 H 7.497158 7.206259 7.497158 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.991798 2 6 0.000000 0.000000 -0.938512 3 6 0.000000 0.000000 0.326153 4 14 0.000000 0.000000 2.308202 5 1 0.000000 1.394413 2.816678 6 1 -1.207597 -0.697207 2.816678 7 1 1.207597 -0.697207 2.816678 8 1 0.000000 1.022465 -4.379975 9 1 0.885481 -0.511232 -4.379975 10 1 -0.885481 -0.511232 -4.379975 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1529837 1.1529837 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.7710860984 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.589D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.684063729 A.U. after 12 cycles Convg = 0.7157D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8543060 words. Actual scratch disk usage= 7221433 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7221433 words. JobTyp=3 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 = 0.2517692941D-01 E2= -0.5305116360D-01 alpha-beta T2 = 0.1987356186D+00 E2= -0.3807246486D+00 beta-beta T2 = 0.2517692941D-01 E2= -0.5305116360D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40568406373D+03 E(PMP2)= -0.40617089070D+03 ANorm= 0.1117626716D+01 E2 = -0.4868269758D+00 EUMP2 = -0.40617089070458D+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= 2.69D-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 -0.008767990 0.000000000 0.000000000 2 6 0.001211706 0.000000000 0.000000000 3 6 -0.001292261 0.000000000 0.000000000 4 14 -0.035235010 0.000000000 0.000000000 5 1 -0.003638720 0.000000000 0.000658507 6 1 -0.003638720 -0.000570284 -0.000329253 7 1 -0.003638720 0.000570284 -0.000329253 8 1 0.018333239 0.000000000 -0.005197233 9 1 0.018333239 -0.004500936 0.002598617 10 1 0.018333239 0.004500936 0.002598617 ------------------------------------------------------------------- Cartesian Forces: Max 0.035235010 RMS 0.009040465 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.001212( 2) 1 0.000000( 11) 3 C 2 -0.001292( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.046151( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001865( 5) 2 -0.008955( 14) 1 0.000000( 22) 0 6 H 5 -0.001865( 6) 2 -0.008955( 15) 1 0.000000( 23) 0 7 H 5 -0.001865( 7) 2 -0.008955( 16) 1 0.000000( 24) 0 8 H 2 -0.001648( 8) 3 -0.039236( 17) 1 0.000000( 25) 0 9 H 2 -0.001648( 9) 3 -0.039236( 18) 1 0.000000( 26) 0 10 H 2 -0.001648( 10) 3 -0.039236( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046151171 RMS 0.016113642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 6.60D-01 RLast= 9.52D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73068 R4 -0.77248 0.92106 R5 0.00579 -0.15132 0.16841 R6 -0.00067 -0.00446 0.00000 0.52725 A6 -0.01012 -0.02298 0.00000 0.00000 1.47334 R9 -0.00340 0.00218 0.00000 0.00000 0.00000 A9 -0.02240 0.00266 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.04755 1.604191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.84894202D-06. Quartic linear search produced a step of -0.01863. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.76987 0.00121 0.00134 0.00032 0.00167 5.77154 R4 8.15974 -0.00129 0.00116 -0.00114 0.00001 8.15976 R5 11.90527 -0.04615 0.00000 0.00000 0.00000 11.90527 R6 2.80479 -0.00560 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02687 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00494 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11771 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-9.996988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.054168( 2) 1 90.000( 11) 4 3 C 2 4.317958( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.300000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.054168 0.000000 1.000000 4 6 4.317958 0.000000 1.000000 5 14 6.300000 0.000000 1.000000 6 1 6.808476 0.000000 -0.394413 7 1 6.808476 1.207597 1.697207 8 1 6.808476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.213712 3.054168 0.000000 4 C 4.432241 4.317958 1.263790 0.000000 5 Si 6.378871 6.300000 3.245832 1.982042 0.000000 6 H 6.819890 6.949801 4.004899 2.854306 1.484229 7 H 7.119982 6.949801 4.004899 2.854306 1.484229 8 H 7.119982 6.949801 4.004899 2.854306 1.484229 9 H 0.388827 1.093671 3.590986 4.815927 6.765881 10 H 1.794040 1.093671 3.590986 4.815927 6.765881 11 H 1.794040 1.093671 3.590986 4.815927 6.765881 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.206259 7.497158 7.497158 0.000000 10 H 7.497158 7.497158 7.206259 1.770961 0.000000 11 H 7.497158 7.206259 7.497158 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.991938 2 6 0.000000 0.000000 -0.937770 3 6 0.000000 0.000000 0.326020 4 14 0.000000 0.000000 2.308062 5 1 0.000000 1.394413 2.816538 6 1 -1.207597 -0.697207 2.816538 7 1 1.207597 -0.697207 2.816538 8 1 0.000000 1.022465 -4.380116 9 1 0.885481 -0.511232 -4.380116 10 1 -0.885481 -0.511232 -4.380116 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1530396 1.1530396 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.7833921129 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.579D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -405.684143003 A.U. after 9 cycles Convg = 0.1931D-08 -V/T = 2.0024 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8543060 words. Actual scratch disk usage= 7221433 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7221433 words. JobTyp=3 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 = 0.2515718627D-01 E2= -0.5303478654D-01 alpha-beta T2 = 0.1987098197D+00 E2= -0.3806791518D+00 beta-beta T2 = 0.2515718627D-01 E2= -0.5303478654D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40568414300D+03 E(PMP2)= -0.40617089173D+03 ANorm= 0.1117597509D+01 E2 = -0.4867487249D+00 EUMP2 = -0.40617089172809D+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= 4.49D-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 -0.008795735 0.000000000 0.000000000 2 6 0.000028033 0.000000000 0.000000000 3 6 -0.000054478 0.000000000 0.000000000 4 14 -0.035235601 0.000000000 0.000000000 5 1 -0.003639010 0.000000000 0.000659502 6 1 -0.003639010 -0.000571145 -0.000329751 7 1 -0.003639010 0.000571145 -0.000329751 8 1 0.018324937 0.000000000 -0.005197309 9 1 0.018324937 -0.004501002 0.002598655 10 1 0.018324937 0.004501002 0.002598655 ------------------------------------------------------------------- Cartesian Forces: Max 0.035235601 RMS 0.009033999 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000028( 2) 1 0.000000( 11) 3 C 2 -0.000054( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.046153( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001866( 5) 2 -0.008955( 14) 1 0.000000( 22) 0 6 H 5 -0.001866( 6) 2 -0.008955( 15) 1 0.000000( 23) 0 7 H 5 -0.001866( 7) 2 -0.008955( 16) 1 0.000000( 24) 0 8 H 2 -0.001645( 8) 3 -0.039220( 17) 1 0.000000( 25) 0 9 H 2 -0.001645( 9) 3 -0.039220( 18) 1 0.000000( 26) 0 10 H 2 -0.001645( 10) 3 -0.039220( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046152630 RMS 0.016105836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.02D+00 RLast= 1.67D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.71570 R4 -0.76125 0.91885 R5 0.00565 -0.14860 0.16841 R6 0.00046 -0.00474 0.00000 0.52725 A6 -0.00612 -0.02481 0.00000 0.00000 1.47334 R9 -0.00443 0.00217 0.00000 0.00000 0.00000 A9 -0.02588 0.00205 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.04928 1.585271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02362. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.77154 0.00003 0.00004 -0.00024 -0.00020 5.77134 R4 8.15976 -0.00005 0.00000 -0.00023 -0.00023 8.15953 R5 11.90527 -0.04615 0.00000 0.00000 0.00000 11.90527 R6 2.80479 -0.00560 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02687 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00494 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11766 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.412115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 3.0542 -DE/DX = 0. ! ! R4 4.318 -DE/DX = -0.0001 ! ! R5 6.3 -DE/DX = -0.0462 ! ! R6 1.4842 -DE/DX = -0.0056 ! ! A6 110.0345 -DE/DX = -0.0269 ! ! R9 1.0937 -DE/DX = -0.0049 ! ! A9 110.7892 -DE/DX = -0.1177 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 3.054168( 2) 1 90.000( 11) 4 3 C 2 4.317958( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.200000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 3.054168 0.000000 1.000000 4 6 4.317958 0.000000 1.000000 5 14 6.200000 0.000000 1.000000 6 1 6.708476 0.000000 -0.394413 7 1 6.708476 1.207597 1.697207 8 1 6.708476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.213712 3.054168 0.000000 4 C 4.432241 4.317958 1.263790 0.000000 5 Si 6.280127 6.200000 3.145832 1.882042 0.000000 6 H 6.720060 6.851864 3.911311 2.767483 1.484229 7 H 7.024418 6.851864 3.911311 2.767483 1.484229 8 H 7.024418 6.851864 3.911311 2.767483 1.484229 9 H 0.388827 1.093671 3.590986 4.815927 6.667047 10 H 1.794040 1.093671 3.590986 4.815927 6.667047 11 H 1.794040 1.093671 3.590986 4.815927 6.667047 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.106394 7.401220 7.401220 0.000000 10 H 7.401220 7.401220 7.106394 1.770961 0.000000 11 H 7.401220 7.106394 7.401220 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.947201 2 6 0.000000 0.000000 -0.893033 3 6 0.000000 0.000000 0.370757 4 14 0.000000 0.000000 2.252799 5 1 0.000000 1.394413 2.761274 6 1 -1.207597 -0.697207 2.761274 7 1 1.207597 -0.697207 2.761274 8 1 0.000000 1.022465 -4.335379 9 1 0.885481 -0.511232 -4.335379 10 1 -0.885481 -0.511232 -4.335379 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1911899 1.1911899 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 111.7626222277 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.418D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.692031774 A.U. after 13 cycles Convg = 0.3922D-08 -V/T = 2.0021 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8547468 words. Actual scratch disk usage= 7225521 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7225521 words. JobTyp=3 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 = 0.2503331303D-01 E2= -0.5304122829D-01 alpha-beta T2 = 0.1961964696D+00 E2= -0.3791367099D+00 beta-beta T2 = 0.2503331303D-01 E2= -0.5304122829D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40569203177D+03 E(PMP2)= -0.40617725094D+03 ANorm= 0.1116361543D+01 E2 = -0.4852191665D+00 EUMP2 = -0.40617725094090D+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= 4.05D-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 -0.008828478 0.000000000 0.000000000 2 6 0.000102964 0.000000000 0.000000000 3 6 -0.028170093 0.000000000 0.000000000 4 14 -0.012041439 0.000000000 0.000000000 5 1 -0.002299908 0.000000000 0.000494372 6 1 -0.002299908 -0.000428139 -0.000247186 7 1 -0.002299908 0.000428139 -0.000247186 8 1 0.018612257 0.000000000 -0.005191315 9 1 0.018612257 -0.004495811 0.002595658 10 1 0.018612257 0.004495811 0.002595658 ------------------------------------------------------------------- Cartesian Forces: Max 0.028170093 RMS 0.008471919 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000103( 2) 1 0.000000( 11) 3 C 2 -0.028170( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.018941( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001252( 5) 2 -0.005585( 14) 1 0.000000( 22) 0 6 H 5 -0.001252( 6) 2 -0.005585( 15) 1 0.000000( 23) 0 7 H 5 -0.001252( 7) 2 -0.005585( 16) 1 0.000000( 24) 0 8 H 2 -0.001753( 8) 3 -0.039770( 17) 1 0.000000( 25) 0 9 H 2 -0.001753( 9) 3 -0.039770( 18) 1 0.000000( 26) 0 10 H 2 -0.001753( 10) 3 -0.039770( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.039770287 RMS 0.014913169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R3 R4 R5 R6 A6 R3 0.71570 R4 -0.76125 0.91885 R5 0.00565 -0.14860 0.16841 R6 0.00046 -0.00474 0.00000 0.52725 A6 -0.00612 -0.02481 0.00000 0.00000 1.47334 R9 -0.00443 0.00217 0.00000 0.00000 0.00000 A9 -0.02588 0.00205 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.04928 1.585271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41443258D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.77154 0.00010 0.00000 -0.24083 -0.24083 5.53071 R4 8.15976 -0.02817 0.00000 -0.22858 -0.22858 7.93117 R5 11.71630 -0.01894 0.00000 0.00000 0.00000 11.71630 R6 2.80479 -0.00376 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.01676 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00526 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.11931 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.028170 0.000450 NO RMS Force 0.019919 0.000300 NO Maximum Displacement 0.240828 0.001800 NO RMS Displacement 0.125498 0.001200 NO Predicted change in Energy=-2.853624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.926728( 2) 1 90.000( 11) 4 3 C 2 4.196997( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.200000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.926728 0.000000 1.000000 4 6 4.196997 0.000000 1.000000 5 14 6.200000 0.000000 1.000000 6 1 6.708476 0.000000 -0.394413 7 1 6.708476 1.207597 1.697207 8 1 6.708476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.092852 2.926728 0.000000 4 C 4.314485 4.196997 1.270269 0.000000 5 Si 6.280127 6.200000 3.273272 2.003003 0.000000 6 H 6.720060 6.851864 4.030634 2.872615 1.484229 7 H 7.024418 6.851864 4.030634 2.872615 1.484229 8 H 7.024418 6.851864 4.030634 2.872615 1.484229 9 H 0.388827 1.093671 3.469010 4.697793 6.667047 10 H 1.794040 1.093671 3.469010 4.697793 6.667047 11 H 1.794040 1.093671 3.469010 4.697793 6.667047 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.106394 7.401220 7.401220 0.000000 10 H 7.401220 7.401220 7.106394 1.770961 0.000000 11 H 7.401220 7.106394 7.401220 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.907980 2 6 0.000000 0.000000 -0.981252 3 6 0.000000 0.000000 0.289017 4 14 0.000000 0.000000 2.292020 5 1 0.000000 1.394413 2.800496 6 1 -1.207597 -0.697207 2.800496 7 1 1.207597 -0.697207 2.800496 8 1 0.000000 1.022465 -4.296158 9 1 0.885481 -0.511232 -4.296158 10 1 -0.885481 -0.511232 -4.296158 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1847862 1.1847862 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 110.0529804563 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.532D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?C) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?C) (A1) (?B) (?B) (A1) (?B) (?B) (?B) (?C) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.695449329 A.U. after 13 cycles Convg = 0.8421D-08 -V/T = 2.0026 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8560388 words. Actual scratch disk usage= 7238092 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7238092 words. JobTyp=3 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 = 0.2508334980D-01 E2= -0.5302972561D-01 alpha-beta T2 = 0.1925991768D+00 E2= -0.3787242797D+00 beta-beta T2 = 0.2508334980D-01 E2= -0.5302972561D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40569544933D+03 E(PMP2)= -0.40618023306D+03 ANorm= 0.1114794096D+01 E2 = -0.4847837309D+00 EUMP2 = -0.40618023306028D+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= 5.46D-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 -0.005075695 0.000000000 0.000000000 2 6 0.001361166 0.000000000 0.000000000 3 6 -0.002742679 0.000000000 0.000000000 4 14 -0.040576898 0.000000000 0.000000000 5 1 -0.003545958 0.000000000 0.000600687 6 1 -0.003545958 -0.000520210 -0.000300343 7 1 -0.003545958 0.000520210 -0.000300343 8 1 0.019223993 0.000000000 -0.005282354 9 1 0.019223993 -0.004574653 0.002641177 10 1 0.019223993 0.004574653 0.002641177 ------------------------------------------------------------------- Cartesian Forces: Max 0.040576898 RMS 0.009853632 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.001361( 2) 1 0.000000( 11) 3 C 2 -0.002743( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.051215( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001779( 5) 2 -0.008767( 14) 1 0.000000( 22) 0 6 H 5 -0.001779( 6) 2 -0.008767( 15) 1 0.000000( 23) 0 7 H 5 -0.001779( 7) 2 -0.008767( 16) 1 0.000000( 24) 0 8 H 2 -0.001885( 8) 3 -0.041019( 17) 1 0.000000( 25) 0 9 H 2 -0.001885( 9) 3 -0.041019( 18) 1 0.000000( 26) 0 10 H 2 -0.001885( 10) 3 -0.041019( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.051214772 RMS 0.017138574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.05D+00 RLast= 3.32D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.72205 R4 -0.75963 0.91620 R5 0.00601 -0.14826 0.16841 R6 -0.00020 -0.00537 0.00000 0.52725 A6 -0.00874 -0.02729 0.00000 0.00000 1.47334 R9 -0.00424 0.00235 0.00000 0.00000 0.00000 A9 -0.02368 0.00415 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.05332 1.584931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61792970D-06. Quartic linear search produced a step of 0.07736. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.53071 0.00136 -0.01863 0.00148 -0.01715 5.51356 R4 7.93117 -0.00274 -0.01768 -0.00001 -0.01770 7.91348 R5 11.71630 -0.05121 0.00000 0.00000 0.00000 11.71630 R6 2.80479 -0.00534 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02630 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00565 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12306 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.017697 0.001800 NO RMS Displacement 0.009315 0.001200 NO Predicted change in Energy=-1.910328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.917652( 2) 1 90.000( 11) 4 3 C 2 4.187632( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.200000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.917652 0.000000 1.000000 4 6 4.187632 0.000000 1.000000 5 14 6.200000 0.000000 1.000000 6 1 6.708476 0.000000 -0.394413 7 1 6.708476 1.207597 1.697207 8 1 6.708476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.084265 2.917652 0.000000 4 C 4.305376 4.187632 1.269981 0.000000 5 Si 6.280127 6.200000 3.282348 2.012368 0.000000 6 H 6.720060 6.851864 4.039150 2.880806 1.484229 7 H 7.024418 6.851864 4.039150 2.880806 1.484229 8 H 7.024418 6.851864 4.039150 2.880806 1.484229 9 H 0.388827 1.093671 3.460338 4.688653 6.667047 10 H 1.794040 1.093671 3.460338 4.688653 6.667047 11 H 1.794040 1.093671 3.460338 4.688653 6.667047 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.106394 7.401220 7.401220 0.000000 10 H 7.401220 7.401220 7.106394 1.770961 0.000000 11 H 7.401220 7.106394 7.401220 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.905068 2 6 0.000000 0.000000 -0.987417 3 6 0.000000 0.000000 0.282564 4 14 0.000000 0.000000 2.294932 5 1 0.000000 1.394413 2.803408 6 1 -1.207597 -0.697207 2.803408 7 1 1.207597 -0.697207 2.803408 8 1 0.000000 1.022465 -4.293246 9 1 0.885481 -0.511232 -4.293246 10 1 -0.885481 -0.511232 -4.293246 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1842922 1.1842922 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.9423894728 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.532D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -405.695567418 A.U. after 9 cycles Convg = 0.5854D-08 -V/T = 2.0026 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8560388 words. Actual scratch disk usage= 7238092 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7238092 words. JobTyp=3 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 = 0.2507039576D-01 E2= -0.5301644543D-01 alpha-beta T2 = 0.1922932768D+00 E2= -0.3786454769D+00 beta-beta T2 = 0.2507039576D-01 E2= -0.5301644543D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40569556742D+03 E(PMP2)= -0.40618024579D+03 ANorm= 0.1114645266D+01 E2 = -0.4846783678D+00 EUMP2 = -0.40618024578548D+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= 2.70D-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 -0.004763181 0.000000000 0.000000000 2 6 0.000387713 0.000000000 0.000000000 3 6 -0.000402801 0.000000000 0.000000000 4 14 -0.042084250 0.000000000 0.000000000 5 1 -0.003637214 0.000000000 0.000605142 6 1 -0.003637214 -0.000524068 -0.000302571 7 1 -0.003637214 0.000524068 -0.000302571 8 1 0.019258054 0.000000000 -0.005283819 9 1 0.019258054 -0.004575922 0.002641910 10 1 0.019258054 0.004575922 0.002641910 ------------------------------------------------------------------- Cartesian Forces: Max 0.042084250 RMS 0.010051941 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000388( 2) 1 0.000000( 11) 3 C 2 -0.000403( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.052996( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001815( 5) 2 -0.009003( 14) 1 0.000000( 22) 0 6 H 5 -0.001815( 6) 2 -0.009003( 15) 1 0.000000( 23) 0 7 H 5 -0.001815( 7) 2 -0.009003( 16) 1 0.000000( 24) 0 8 H 2 -0.001895( 8) 3 -0.041086( 17) 1 0.000000( 25) 0 9 H 2 -0.001895( 9) 3 -0.041086( 18) 1 0.000000( 26) 0 10 H 2 -0.001895( 10) 3 -0.041086( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.052995894 RMS 0.017359861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 6.66D-01 RLast= 2.46D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.72605 R4 -0.77039 0.89021 R5 0.01693 -0.13706 0.16841 R6 -0.00048 -0.00563 0.00000 0.52725 A6 -0.01048 -0.02899 0.00000 0.00000 1.47334 R9 -0.00421 0.00238 0.00000 0.00000 0.00000 A9 -0.02121 0.00660 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.03338 1.582881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02199064D-07. Quartic linear search produced a step of 0.01991. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.51356 0.00039 -0.00034 0.00100 0.00066 5.51422 R4 7.91348 -0.00040 -0.00035 0.00046 0.00011 7.91359 R5 11.71630 -0.05300 0.00000 0.00000 0.00000 11.71630 R6 2.80479 -0.00544 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02701 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00569 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12326 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000395 0.000300 NO Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.059945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.918000( 2) 1 90.000( 11) 4 3 C 2 4.187692( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.200000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.918000 0.000000 1.000000 4 6 4.187692 0.000000 1.000000 5 14 6.200000 0.000000 1.000000 6 1 6.708476 0.000000 -0.394413 7 1 6.708476 1.207597 1.697207 8 1 6.708476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.084595 2.918000 0.000000 4 C 4.305434 4.187692 1.269692 0.000000 5 Si 6.280127 6.200000 3.282000 2.012308 0.000000 6 H 6.720060 6.851864 4.038823 2.880753 1.484229 7 H 7.024418 6.851864 4.038823 2.880753 1.484229 8 H 7.024418 6.851864 4.038823 2.880753 1.484229 9 H 0.388827 1.093671 3.460671 4.688711 6.667047 10 H 1.794040 1.093671 3.460671 4.688711 6.667047 11 H 1.794040 1.093671 3.460671 4.688711 6.667047 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.106394 7.401220 7.401220 0.000000 10 H 7.401220 7.401220 7.106394 1.770961 0.000000 11 H 7.401220 7.106394 7.401220 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.905133 2 6 0.000000 0.000000 -0.987133 3 6 0.000000 0.000000 0.282559 4 14 0.000000 0.000000 2.294867 5 1 0.000000 1.394413 2.803343 6 1 -1.207597 -0.697207 2.803343 7 1 1.207597 -0.697207 2.803343 8 1 0.000000 1.022465 -4.293310 9 1 0.885481 -0.511232 -4.293310 10 1 -0.885481 -0.511232 -4.293310 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1843157 1.1843157 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.9470106138 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.529D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -405.695595671 A.U. after 8 cycles Convg = 0.5383D-08 -V/T = 2.0026 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8560388 words. Actual scratch disk usage= 7238092 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7238092 words. JobTyp=3 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 = 0.2506376761D-01 E2= -0.5301086625D-01 alpha-beta T2 = 0.1922813057D+00 E2= -0.3786284794D+00 beta-beta T2 = 0.2506376761D-01 E2= -0.5301086625D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40569559567D+03 E(PMP2)= -0.40618024588D+03 ANorm= 0.1114633949D+01 E2 = -0.4846502119D+00 EUMP2 = -0.40618024588316D+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= 2.88D-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 -0.004776355 0.000000000 0.000000000 2 6 0.000013451 0.000000000 0.000000000 3 6 -0.000018367 0.000000000 0.000000000 4 14 -0.042076189 0.000000000 0.000000000 5 1 -0.003636660 0.000000000 0.000605419 6 1 -0.003636660 -0.000524308 -0.000302709 7 1 -0.003636660 0.000524308 -0.000302709 8 1 0.019255813 0.000000000 -0.005283969 9 1 0.019255813 -0.004576052 0.002641985 10 1 0.019255813 0.004576052 0.002641985 ------------------------------------------------------------------- Cartesian Forces: Max 0.042076189 RMS 0.010050067 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000013( 2) 1 0.000000( 11) 3 C 2 -0.000018( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.052986( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001815( 5) 2 -0.009001( 14) 1 0.000000( 22) 0 6 H 5 -0.001815( 6) 2 -0.009001( 15) 1 0.000000( 23) 0 7 H 5 -0.001815( 7) 2 -0.009001( 16) 1 0.000000( 24) 0 8 H 2 -0.001895( 8) 3 -0.041082( 17) 1 0.000000( 25) 0 9 H 2 -0.001895( 9) 3 -0.041082( 18) 1 0.000000( 26) 0 10 H 2 -0.001895( 10) 3 -0.041082( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.052986168 RMS 0.017357208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 Trust test= 9.22D-01 RLast= 6.68D-04 DXMaxT set to 6.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73038 R4 -0.77006 0.88504 R5 0.01954 -0.13376 0.16841 R6 -0.00057 -0.00571 0.00000 0.52725 A6 -0.01100 -0.02949 0.00000 0.00000 1.47334 R9 -0.00419 0.00238 0.00000 0.00000 0.00000 A9 -0.02062 0.00725 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.03378 1.581641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.04862. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.51422 0.00001 0.00003 0.00001 0.00004 5.51427 R4 7.91359 -0.00002 0.00001 0.00001 0.00002 7.91361 R5 11.71630 -0.05299 0.00000 0.00000 0.00000 11.71630 R6 2.80479 -0.00544 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02700 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00568 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12325 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.582999D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 2.918 -DE/DX = 0. ! ! R4 4.1877 -DE/DX = 0. ! ! R5 6.2 -DE/DX = -0.053 ! ! R6 1.4842 -DE/DX = -0.0054 ! ! A6 110.0345 -DE/DX = -0.027 ! ! R9 1.0937 -DE/DX = -0.0057 ! ! A9 110.7892 -DE/DX = -0.1232 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.918000( 2) 1 90.000( 11) 4 3 C 2 4.187692( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.100000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.918000 0.000000 1.000000 4 6 4.187692 0.000000 1.000000 5 14 6.100000 0.000000 1.000000 6 1 6.608476 0.000000 -0.394413 7 1 6.608476 1.207597 1.697207 8 1 6.608476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 3.084595 2.918000 0.000000 4 C 4.305434 4.187692 1.269692 0.000000 5 Si 6.181424 6.100000 3.182000 1.912308 0.000000 6 H 6.620235 6.753987 3.945124 2.793669 1.484229 7 H 6.928979 6.753987 3.945124 2.793669 1.484229 8 H 6.928979 6.753987 3.945124 2.793669 1.484229 9 H 0.388827 1.093671 3.460671 4.688711 6.568248 10 H 1.794040 1.093671 3.460671 4.688711 6.568248 11 H 1.794040 1.093671 3.460671 4.688711 6.568248 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.006533 7.305390 7.305390 0.000000 10 H 7.305390 7.305390 7.006533 1.770961 0.000000 11 H 7.305390 7.006533 7.305390 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.860396 2 6 0.000000 0.000000 -0.942396 3 6 0.000000 0.000000 0.327296 4 14 0.000000 0.000000 2.239604 5 1 0.000000 1.394413 2.748080 6 1 -1.207597 -0.697207 2.748080 7 1 1.207597 -0.697207 2.748080 8 1 0.000000 1.022465 -4.248573 9 1 0.885481 -0.511232 -4.248573 10 1 -0.885481 -0.511232 -4.248573 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2244146 1.2244146 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 111.8834914670 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.370D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.704957633 A.U. after 13 cycles Convg = 0.3965D-08 -V/T = 2.0023 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8564796 words. Actual scratch disk usage= 7242184 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7242184 words. JobTyp=3 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 = 0.2494448681D-01 E2= -0.5301889601D-01 alpha-beta T2 = 0.1901251924D+00 E2= -0.3772405230D+00 beta-beta T2 = 0.2494448681D-01 E2= -0.5301889601D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40570495763D+03 E(PMP2)= -0.40618823595D+03 ANorm= 0.1113559233D+01 E2 = -0.4832783150D+00 EUMP2 = -0.40618823594772D+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= 4.61D-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 -0.004819368 0.000000000 0.000000000 2 6 0.000227939 0.000000000 0.000000000 3 6 -0.024305142 0.000000000 0.000000000 4 14 -0.022608488 0.000000000 0.000000000 5 1 -0.002335702 0.000000000 0.000460385 6 1 -0.002335702 -0.000398705 -0.000230193 7 1 -0.002335702 0.000398705 -0.000230193 8 1 0.019504055 0.000000000 -0.005287355 9 1 0.019504055 -0.004578984 0.002643678 10 1 0.019504055 0.004578984 0.002643678 ------------------------------------------------------------------- Cartesian Forces: Max 0.024305142 RMS 0.008883050 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 0.000228( 2) 1 0.000000( 11) 3 C 2 -0.024305( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.029616( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001233( 5) 2 -0.005712( 14) 1 0.000000( 22) 0 6 H 5 -0.001233( 6) 2 -0.005712( 15) 1 0.000000( 23) 0 7 H 5 -0.001233( 7) 2 -0.005712( 16) 1 0.000000( 24) 0 8 H 2 -0.001979( 8) 3 -0.041564( 17) 1 0.000000( 25) 0 9 H 2 -0.001979( 9) 3 -0.041564( 18) 1 0.000000( 26) 0 10 H 2 -0.001979( 10) 3 -0.041564( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.041563851 RMS 0.015828646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73038 R4 -0.77006 0.88504 R5 0.01954 -0.13376 0.16841 R6 -0.00057 -0.00571 0.00000 0.52725 A6 -0.01100 -0.02949 0.00000 0.00000 1.47334 R9 -0.00419 0.00238 0.00000 0.00000 0.00000 A9 -0.02062 0.00725 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.03378 1.581641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64870034D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.51422 0.00023 0.00000 -0.28833 -0.28833 5.22589 R4 7.91359 -0.02431 0.00000 -0.27626 -0.27626 7.63733 R5 11.52733 -0.02962 0.00000 0.00000 0.00000 11.52733 R6 2.80479 -0.00370 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.01714 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00594 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12469 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.024305 0.000450 NO RMS Force 0.017187 0.000300 NO Maximum Displacement 0.288326 0.001800 NO RMS Displacement 0.150925 0.001200 NO Predicted change in Energy=-2.794289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.765425( 2) 1 90.000( 11) 4 3 C 2 4.041504( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.100000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.765425 0.000000 1.000000 4 6 4.041504 0.000000 1.000000 5 14 6.100000 0.000000 1.000000 6 1 6.608476 0.000000 -0.394413 7 1 6.608476 1.207597 1.697207 8 1 6.608476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 2.940676 2.765425 0.000000 4 C 4.163382 4.041504 1.276079 0.000000 5 Si 6.181424 6.100000 3.334575 2.058496 0.000000 6 H 6.620235 6.753987 4.088206 2.921256 1.484229 7 H 6.928979 6.753987 4.088206 2.921256 1.484229 8 H 6.928979 6.753987 4.088206 2.921256 1.484229 9 H 0.388827 1.093671 3.315214 4.546153 6.568248 10 H 1.794040 1.093671 3.315214 4.546153 6.568248 11 H 1.794040 1.093671 3.315214 4.546153 6.568248 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.006533 7.305390 7.305390 0.000000 10 H 7.305390 7.305390 7.006533 1.770961 0.000000 11 H 7.305390 7.006533 7.305390 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.813223 2 6 0.000000 0.000000 -1.047798 3 6 0.000000 0.000000 0.228281 4 14 0.000000 0.000000 2.286777 5 1 0.000000 1.394413 2.795253 6 1 -1.207597 -0.697207 2.795253 7 1 1.207597 -0.697207 2.795253 8 1 0.000000 1.022465 -4.201400 9 1 0.885481 -0.511232 -4.201400 10 1 -0.885481 -0.511232 -4.201400 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2152671 1.2152671 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.9942465813 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.466D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?B) (?C) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (?D) (?D) (?D) (?D) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 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(UHF) = -405.708432154 A.U. after 13 cycles Convg = 0.7465D-08 -V/T = 2.0029 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8560388 words. Actual scratch disk usage= 7237983 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7237983 words. JobTyp=3 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 = 0.2496771502D-01 E2= -0.5299929080D-01 alpha-beta T2 = 0.1861695474D+00 E2= -0.3765784562D+00 beta-beta T2 = 0.2496771502D-01 E2= -0.5299929080D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40570843215D+03 E(PMP2)= -0.40619100919D+03 ANorm= 0.1111802580D+01 E2 = -0.4825770378D+00 EUMP2 = -0.40619100919148D+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= 5.01D-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 0.001515318 0.000000000 0.000000000 2 6 -0.000661221 0.000000000 0.000000000 3 6 0.000621859 0.000000000 0.000000000 4 14 -0.049578672 0.000000000 0.000000000 5 1 -0.003858542 0.000000000 0.000571604 6 1 -0.003858542 -0.000495024 -0.000285802 7 1 -0.003858542 0.000495024 -0.000285802 8 1 0.019892780 0.000000000 -0.005198380 9 1 0.019892780 -0.004501929 0.002599190 10 1 0.019892780 0.004501929 0.002599190 ------------------------------------------------------------------- Cartesian Forces: Max 0.049578672 RMS 0.011217617 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 -0.000661( 2) 1 0.000000( 11) 3 C 2 0.000622( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.061154( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001859( 5) 2 -0.009618( 14) 1 0.000000( 22) 0 6 H 5 -0.001859( 6) 2 -0.009618( 15) 1 0.000000( 23) 0 7 H 5 -0.001859( 7) 2 -0.009618( 16) 1 0.000000( 24) 0 8 H 2 -0.002201( 8) 3 -0.042250( 17) 1 0.000000( 25) 0 9 H 2 -0.002201( 9) 3 -0.042250( 18) 1 0.000000( 26) 0 10 H 2 -0.002201( 10) 3 -0.042250( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.061154297 RMS 0.018656944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.92D-01 RLast= 3.99D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73265 R4 -0.76675 0.88930 R5 0.01934 -0.13395 0.16841 R6 -0.00069 -0.00583 0.00000 0.52725 A6 -0.01136 -0.02984 0.00000 0.00000 1.47334 R9 -0.00429 0.00228 0.00000 0.00000 0.00000 A9 -0.01891 0.00888 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.04024 1.581711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.60568288D-07. Quartic linear search produced a step of 0.00532. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.22589 -0.00066 -0.00153 -0.00097 -0.00251 5.22339 R4 7.63733 0.00062 -0.00147 -0.00002 -0.00149 7.63584 R5 11.52733 -0.06115 0.00000 0.00000 0.00000 11.52733 R6 2.80479 -0.00558 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02885 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00660 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12675 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.002507 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-4.240892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.764098( 2) 1 90.000( 11) 4 3 C 2 4.040714( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.100000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.764098 0.000000 1.000000 4 6 4.040714 0.000000 1.000000 5 14 6.100000 0.000000 1.000000 6 1 6.608476 0.000000 -0.394413 7 1 6.608476 1.207597 1.697207 8 1 6.608476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 2.939428 2.764098 0.000000 4 C 4.162616 4.040714 1.276616 0.000000 5 Si 6.181424 6.100000 3.335902 2.059286 0.000000 6 H 6.620235 6.753987 4.089453 2.921950 1.484229 7 H 6.928979 6.753987 4.089453 2.921950 1.484229 8 H 6.928979 6.753987 4.089453 2.921950 1.484229 9 H 0.388827 1.093671 3.313952 4.545384 6.568248 10 H 1.794040 1.093671 3.313952 4.545384 6.568248 11 H 1.794040 1.093671 3.313952 4.545384 6.568248 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.006533 7.305390 7.305390 0.000000 10 H 7.305390 7.305390 7.006533 1.770961 0.000000 11 H 7.305390 7.006533 7.305390 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.812889 2 6 0.000000 0.000000 -1.048791 3 6 0.000000 0.000000 0.227825 4 14 0.000000 0.000000 2.287111 5 1 0.000000 1.394413 2.795587 6 1 -1.207597 -0.697207 2.795587 7 1 1.207597 -0.697207 2.795587 8 1 0.000000 1.022465 -4.201066 9 1 0.885481 -0.511232 -4.201066 10 1 -0.885481 -0.511232 -4.201066 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2151735 1.2151735 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.9785753901 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.471D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?B) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?B) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) of initial guess= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UHF) = -405.708380874 A.U. after 8 cycles Convg = 0.5910D-08 -V/T = 2.0029 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 8560388 words. Actual scratch disk usage= 7237983 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 7237983 words. JobTyp=3 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 = 0.2497983522D-01 E2= -0.5300965905D-01 alpha-beta T2 = 0.1861819201D+00 E2= -0.3766093893D+00 beta-beta T2 = 0.2497983522D-01 E2= -0.5300965905D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40570838087D+03 E(PMP2)= -0.40619100958D+03 ANorm= 0.1111819046D+01 E2 = -0.4826287074D+00 EUMP2 = -0.40619100958154D+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= 2.84D-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 0.001578156 0.000000000 0.000000000 2 6 -0.000036644 0.000000000 0.000000000 3 6 0.000034496 0.000000000 0.000000000 4 14 -0.049664967 0.000000000 0.000000000 5 1 -0.003866394 0.000000000 0.000571308 6 1 -0.003866394 -0.000494767 -0.000285654 7 1 -0.003866394 0.000494767 -0.000285654 8 1 0.019896048 0.000000000 -0.005196789 9 1 0.019896048 -0.004500552 0.002598395 10 1 0.019896048 0.004500552 0.002598395 ------------------------------------------------------------------- Cartesian Forces: Max 0.049664967 RMS 0.011230177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 C 1 0.000000( 1) 2 C 2 -0.000037( 2) 1 0.000000( 11) 3 C 2 0.000034( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.061264( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001861( 5) 2 -0.009639( 14) 1 0.000000( 22) 0 6 H 5 -0.001861( 6) 2 -0.009639( 15) 1 0.000000( 23) 0 7 H 5 -0.001861( 7) 2 -0.009639( 16) 1 0.000000( 24) 0 8 H 2 -0.002203( 8) 3 -0.042255( 17) 1 0.000000( 25) 0 9 H 2 -0.002203( 9) 3 -0.042255( 18) 1 0.000000( 26) 0 10 H 2 -0.002203( 10) 3 -0.042255( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.061264150 RMS 0.018672030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 9.20D-01 RLast= 2.92D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.71246 R4 -0.77155 0.89110 R5 0.02544 -0.13035 0.16841 R6 -0.00025 -0.00558 0.00000 0.52725 A6 -0.00995 -0.02906 0.00000 0.00000 1.47334 R9 -0.00440 0.00220 0.00000 0.00000 0.00000 A9 -0.01579 0.01105 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97779 Eigenvalues --- 0.02508 1.578481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.05600. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.22339 -0.00004 -0.00014 0.00001 -0.00013 5.22326 R4 7.63584 0.00003 -0.00008 0.00001 -0.00007 7.63577 R5 11.52733 -0.06126 0.00000 0.00000 0.00000 11.52733 R6 2.80479 -0.00558 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02892 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00661 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12676 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.085872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 2.7641 -DE/DX = 0. ! ! R4 4.0407 -DE/DX = 0. ! ! R5 6.1 -DE/DX = -0.0613 ! ! R6 1.4842 -DE/DX = -0.0056 ! ! A6 110.0345 -DE/DX = -0.0289 ! ! R9 1.0937 -DE/DX = -0.0066 ! ! A9 110.7892 -DE/DX = -0.1268 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 EIGENVALUES -- -406.16274-406.17089-406.18025-406.19101 R3 3.18093 3.05417 2.91800 2.76410 R4 4.43947 4.31796 4.18769 4.04071 R5 6.40000 6.30000 6.20000 6.10000 R6 1.48423 1.48423 1.48423 1.48423 A6 110.03450 110.03450 110.03450 110.03450 R9 1.09367 1.09367 1.09367 1.09367 A9 110.78920 110.78920 110.78920 110.78920 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 C 1 1.000000( 1) 3 2 C 2 2.764098( 2) 1 90.000( 11) 4 3 C 2 4.040714( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.100000( 4) 1 90.000( 13) 3 0.000( 21) 0 6 5 H 5 1.484229( 5) 2 110.035( 14) 1 0.000( 22) 0 7 6 H 5 1.484229( 6) 2 110.035( 15) 1 120.000( 23) 0 8 7 H 5 1.484229( 7) 2 110.035( 16) 1 -120.000( 24) 0 9 8 H 2 1.093671( 8) 3 110.789( 17) 1 0.000( 25) 0 10 9 H 2 1.093671( 9) 3 110.789( 18) 1 120.000( 26) 0 11 10 H 2 1.093671( 10) 3 110.789( 19) 1 -120.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 6 2.764098 0.000000 1.000000 4 6 4.040714 0.000000 1.000000 5 14 6.100000 0.000000 1.000000 6 1 6.608476 0.000000 -0.394413 7 1 6.608476 1.207597 1.697207 8 1 6.608476 -1.207597 1.697207 9 1 -0.388177 0.000000 -0.022465 10 1 -0.388177 -0.885481 1.511232 11 1 -0.388177 0.885481 1.511232 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 C 1.000000 0.000000 3 C 2.939428 2.764098 0.000000 4 C 4.162616 4.040714 1.276616 0.000000 5 Si 6.181424 6.100000 3.335902 2.059286 0.000000 6 H 6.620235 6.753987 4.089453 2.921950 1.484229 7 H 6.928979 6.753987 4.089453 2.921950 1.484229 8 H 6.928979 6.753987 4.089453 2.921950 1.484229 9 H 0.388827 1.093671 3.313952 4.545384 6.568248 10 H 1.794040 1.093671 3.313952 4.545384 6.568248 11 H 1.794040 1.093671 3.313952 4.545384 6.568248 6 7 8 9 10 6 H 0.000000 7 H 2.415194 0.000000 8 H 2.415194 2.415194 0.000000 9 H 7.006533 7.305390 7.305390 0.000000 10 H 7.305390 7.305390 7.006533 1.770961 0.000000 11 H 7.305390 7.006533 7.305390 1.770961 1.770961 11 11 H 0.000000 Interatomic angles: X1-C2-C3= 90. X1-C2-C4= 90. C3-C2-C4= 0. X1-C2-Si5= 90. C3-C2-Si5= 0. C4-C2-Si5= 0. C2-Si5-H6=110.0345 C2-Si5-H7=110.0345 H6-Si5-H7=108.9021 C2-Si5-H8=110.0345 H6-Si5-H8=108.9021 H7-Si5-H8=108.9021 X1-C2-H9= 20.7892 C3-C2-H9=110.7892 C4-C2-H9=110.7892 Si5-C2-H9=110.7892 X1-C2-H10=117.8687 C3-C2-H10=110.7892 C4-C2-H10=110.7892 Si5-C2-H10=110.7892 H9-C2-H10=108.1217 X1-C2-H11=117.8687 C3-C2-H11=110.7892 C4-C2-H11=110.7892 Si5-C2-H11=110.7892 H9-C2-H11=108.1217 H10-C2-H11=108.1217 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 -3.812889 2 6 0.000000 0.000000 -1.048791 3 6 0.000000 0.000000 0.227825 4 14 0.000000 0.000000 2.287111 5 1 0.000000 1.394413 2.795587 6 1 -1.207597 -0.697207 2.795587 7 1 1.207597 -0.697207 2.795587 8 1 0.000000 1.022465 -4.201066 9 1 0.885481 -0.511232 -4.201066 10 1 -0.885481 -0.511232 -4.201066 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2151735 1.2151735 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 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions 160 primitive gaussians 19 alpha electrons 19 beta electrons nuclear repulsion energy 109.9785753901 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?B) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (?B) (?B) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (E) (E) (E) (E) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.78569 -11.38114 -11.23459 -11.19468 -6.13788 Alpha occ. eigenvalues -- -4.24434 -4.24434 -4.24369 -0.99839 -0.92822 Alpha occ. eigenvalues -- -0.71678 -0.64015 -0.64015 -0.51988 -0.47923 Alpha occ. eigenvalues -- -0.47923 -0.38207 -0.32655 -0.32655 Alpha virt. eigenvalues -- -0.01243 0.16671 0.17532 0.17532 0.21429 Alpha virt. eigenvalues -- 0.26408 0.26408 0.28066 0.29281 0.29281 Alpha virt. eigenvalues -- 0.34796 0.40828 0.40828 0.42093 0.66101 Alpha virt. eigenvalues -- 0.66101 0.71132 0.78834 0.78834 0.79732 Alpha virt. eigenvalues -- 0.85293 0.85293 0.86982 0.90241 0.90241 Alpha virt. eigenvalues -- 0.91927 1.05825 1.05825 1.08327 1.08327 Alpha virt. eigenvalues -- 1.12477 1.14114 1.23386 1.30246 1.42767 Alpha virt. eigenvalues -- 1.44446 1.44446 1.64599 1.85550 1.85550 Alpha virt. eigenvalues -- 1.86022 1.86022 1.89832 1.89832 2.15012 Alpha virt. eigenvalues -- 2.27023 2.27023 2.48484 2.48484 2.57830 Alpha virt. eigenvalues -- 2.84621 2.84621 3.18271 3.42217 4.45559 Alpha virt. eigenvalues -- 4.48212 4.65343 Beta occ. eigenvalues -- -68.78569 -11.38114 -11.23459 -11.19468 -6.13788 Beta occ. eigenvalues -- -4.24434 -4.24434 -4.24369 -0.99839 -0.92822 Beta occ. eigenvalues -- -0.71678 -0.64015 -0.64015 -0.51988 -0.47923 Beta occ. eigenvalues -- -0.47923 -0.38207 -0.32655 -0.32655 Beta virt. eigenvalues -- -0.01243 0.16671 0.17532 0.17532 0.21429 Beta virt. eigenvalues -- 0.26408 0.26408 0.28066 0.29281 0.29281 Beta virt. eigenvalues -- 0.34796 0.40828 0.40828 0.42093 0.66101 Beta virt. eigenvalues -- 0.66101 0.71132 0.78834 0.78834 0.79732 Beta virt. eigenvalues -- 0.85293 0.85293 0.86982 0.90241 0.90241 Beta virt. eigenvalues -- 0.91927 1.05825 1.05825 1.08327 1.08327 Beta virt. eigenvalues -- 1.12477 1.14114 1.23386 1.30246 1.42767 Beta virt. eigenvalues -- 1.44446 1.44446 1.64599 1.85550 1.85550 Beta virt. eigenvalues -- 1.86022 1.86022 1.89832 1.89832 2.15012 Beta virt. eigenvalues -- 2.27023 2.27023 2.48484 2.48484 2.57830 Beta virt. eigenvalues -- 2.84621 2.84621 3.18271 3.42217 4.45559 Beta virt. eigenvalues -- 4.48212 4.65343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044669 0.163913 0.001624 0.000286 0.000000 0.000000 2 C 0.163913 5.114206 1.011986 -0.013943 -0.000081 -0.000081 3 C 0.001624 1.011986 5.139847 0.351695 -0.015115 -0.015115 4 Si 0.000286 -0.013943 0.351695 11.791934 0.377466 0.377466 5 H 0.000000 -0.000081 -0.015115 0.377466 0.814207 -0.018872 6 H 0.000000 -0.000081 -0.015115 0.377466 -0.018872 0.814207 7 H 0.000000 -0.000081 -0.015115 0.377466 -0.018872 -0.018872 8 H 0.365449 -0.002471 -0.000038 -0.000003 0.000000 0.000000 9 H 0.365449 -0.002471 -0.000038 -0.000003 0.000000 0.000000 10 H 0.365449 -0.002471 -0.000038 -0.000003 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.365449 0.365449 0.365449 2 C -0.000081 -0.002471 -0.002471 -0.002471 3 C -0.015115 -0.000038 -0.000038 -0.000038 4 Si 0.377466 -0.000003 -0.000003 -0.000003 5 H -0.018872 0.000000 0.000000 0.000000 6 H -0.018872 0.000000 0.000000 0.000000 7 H 0.814207 0.000000 0.000000 0.000000 8 H 0.000000 0.459898 -0.030352 -0.030352 9 H 0.000000 -0.030352 0.459898 -0.030352 10 H 0.000000 -0.030352 -0.030352 0.459898 Total atomic charges: 1 1 C -0.306839 2 C -0.268509 3 C -0.459693 4 Si 0.737638 5 H -0.138735 6 H -0.138735 7 H -0.138735 8 H 0.237869 9 H 0.237869 10 H 0.237869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.406768 2 C -0.268509 3 C -0.459693 4 Si 0.321434 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 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 Si 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 Total atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 Si 0.000000 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 spin densities= 0.00000 Fermi contact analysis (atomic units). 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 Si 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Electronic spatial extent (au): = 954.9101 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.1135 Tot= 5.1135 Quadrupole moment (Debye-Ang): XX= -35.1400 YY= -35.1400 ZZ= -0.1721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.4405 ZZZ= -147.7657 XYY= 0.0000 XXY= 0.4405 XXZ= -7.2829 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2829 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.5089 YYYY= -67.5089 ZZZZ= -624.9225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -6.7654 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.5030 XXZZ= -212.4179 YYZZ= -212.4179 XXYZ= 6.7654 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.099785753901D+02 E-N=-1.180117827026D+03 KE= 4.045509722117D+02 Symmetry A' KE= 1.872054661968D+02 Symmetry A" KE= 1.507001990907D+01 1|1|GINC-UNK|Scan|UMP2-FC|6-31G(d)|C3H6Si1|PCUSER|11-Jan-1996|1||#UHF/ 6-31G* OPT=Z-MATRIX MP2||SiH3-C2----CH3||0,1|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||R3=2.76409798|R4=4.04071399|R5=6.1,s,3,-0.1|R6= 1.484229,s,-1000,0.|A6=110.0345,s,-1000,0.|R9=1.093671,s,-1000,0.|A9=1 10.7892,s,-1000,0.||Version=486-Windows-G94RevB.2|HF=-405.6737706,-405 .684143,-405.6955957,-405.7083809|MP2=-406.1627366,-406.1708917,-406.1 802459,-406.1910096|PUHF=-405.6737706,-405.684143,-405.6955957,-405.70 83809|PMP2-0=-406.1627366,-406.1708917,-406.1802459,-406.1910096|S2=0. ,0.,0.,0.|S2-1=0.,0.,0.,0.|S2A=0.,0.,0.,0.|RMSD=3.298e-009,1.931e-009, 5.383e-009,5.910e-009|PG=C03V [C3(C1C1C1Si1),3SGV(H2)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 1 days 8 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94