Entering Link 1 = L1.EXE PID= 1150. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 11-Jan-1996 *********************************************** %chk=631USMB Default route: MaxDisk=100000000 SCF=Direct ---------------------------- #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=100000000/1; 9/15=2,16=-3,27=100000000/6; 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=100000000/1; 9/15=2,16=-3,27=100000000/6; 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 2.6641 R4 3.94071 R5 6. Scan 1 -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 2.6641 estimate D2E/DX2 ! ! R4 3.9407 estimate D2E/DX2 ! ! R5 6. 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= 2 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 2.664098( 2) 1 90.000( 11) 4 3 C 2 3.940714( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.664098 0.000000 1.000000 4 6 3.940714 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.845596 2.664098 0.000000 4 C 4.065615 3.940714 1.276616 0.000000 5 Si 6.082763 6.000000 3.335902 2.059286 0.000000 6 H 6.520416 6.656174 4.089453 2.921950 1.484229 7 H 6.833671 6.656174 4.089453 2.921950 1.484229 8 H 6.833671 6.656174 4.089453 2.921950 1.484229 9 H 0.388827 1.093671 3.218978 4.448004 6.469486 10 H 1.794040 1.093671 3.218978 4.448004 6.469486 11 H 1.794040 1.093671 3.218978 4.448004 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.736573 2 6 0.000000 0.000000 -1.072475 3 6 0.000000 0.000000 0.204141 4 14 0.000000 0.000000 2.263427 5 1 0.000000 1.394413 2.771903 6 1 -1.207597 -0.697207 2.771903 7 1 1.207597 -0.697207 2.771903 8 1 0.000000 1.022465 -4.124750 9 1 0.885481 -0.511232 -4.124750 10 1 -0.885481 -0.511232 -4.124750 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2505052 1.2505052 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 110.6904751192 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.322D-03 Projected CNDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (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) (A1) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (E) (E) (A1) (A1) (E) (E) (?D) (?D) (A1) (?D) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?D) (?D) (?D) (A1) (?C) (?C) (A1) (A1) (?C) (?C) (?B) (?B) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (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) (A1) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (E) (E) (A1) (A1) (E) (E) (?D) (?D) (A1) (?D) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (?D) (?D) (?D) (A1) (?C) (?C) (A1) (A1) (?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) = -405.722794022 A.U. after 15 cycles Convg = 0.4352D-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= 9310388 words. Actual scratch disk usage= 8129428 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8129428 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 = 0.2476414813D-01 E2= -0.5291451234D-01 alpha-beta T2 = 0.1815383593D+00 E2= -0.3745176570D+00 beta-beta T2 = 0.2476414813D-01 E2= -0.5291451234D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40572279402D+03 E(PMP2)= -0.40620314070D+03 ANorm= 0.1109534432D+01 E2 = -0.4803466817D+00 EUMP2 = -0.40620314070412D+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= 2.87D-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 0.006788963 0.000000000 0.000000000 2 6 -0.005918844 0.000000000 0.000000000 3 6 0.000553143 0.000000000 0.000000000 4 14 -0.050724240 0.000000000 0.000000000 5 1 -0.003691593 0.000000000 0.000541051 6 1 -0.003691593 -0.000468564 -0.000270526 7 1 -0.003691593 0.000468564 -0.000270526 8 1 0.020125252 0.000000000 -0.005037248 9 1 0.020125252 -0.004362384 0.002518624 10 1 0.020125252 0.004362384 0.002518624 ------------------------------------------------------------------- Cartesian Forces: Max 0.050724240 RMS 0.011528715 ------------------------------------------------------------------------ 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 -0.005919( 2) 1 0.000000( 11) 3 C 2 0.000553( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.061799( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001773( 5) 2 -0.009208( 14) 1 0.000000( 22) 0 6 H 5 -0.001773( 6) 2 -0.009208( 15) 1 0.000000( 23) 0 7 H 5 -0.001773( 7) 2 -0.009208( 16) 1 0.000000( 24) 0 8 H 2 -0.002434( 8) 3 -0.042581( 17) 1 0.000000( 25) 0 9 H 2 -0.002434( 9) 3 -0.042581( 18) 1 0.000000( 26) 0 10 H 2 -0.002434( 10) 3 -0.042581( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.061799019 RMS 0.018831944 ********************************************************************** 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) (E) (E) (?A) (?A) (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) (E) (E) (?A) (?A) (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 -- -68.78782 -11.37378 -11.23905 -11.19868 -6.14002 Alpha occ. eigenvalues -- -4.24647 -4.24647 -4.24583 -0.99267 -0.93171 Alpha occ. eigenvalues -- -0.71900 -0.63380 -0.63380 -0.52361 -0.48110 Alpha occ. eigenvalues -- -0.48110 -0.39212 -0.33014 -0.33014 Alpha virt. eigenvalues -- 0.00231 0.16509 0.17283 0.17283 0.21882 Alpha virt. eigenvalues -- 0.26640 0.26640 0.27873 0.29238 0.29238 Alpha virt. eigenvalues -- 0.34612 0.40636 0.40636 0.41893 0.66586 Alpha virt. eigenvalues -- 0.66586 0.73281 0.78679 0.78679 0.79526 Alpha virt. eigenvalues -- 0.85168 0.85168 0.86718 0.90187 0.90187 Alpha virt. eigenvalues -- 0.91834 1.06040 1.06040 1.08742 1.08742 Alpha virt. eigenvalues -- 1.12339 1.14792 1.23355 1.33192 1.42522 Alpha virt. eigenvalues -- 1.44258 1.44258 1.65516 1.85662 1.85662 Alpha virt. eigenvalues -- 1.86430 1.86430 1.89445 1.89445 2.17781 Alpha virt. eigenvalues -- 2.26634 2.26634 2.49270 2.49270 2.57556 Alpha virt. eigenvalues -- 2.84216 2.84216 3.18315 3.42195 4.46108 Alpha virt. eigenvalues -- 4.48526 4.64985 Beta occ. eigenvalues -- -68.78782 -11.37378 -11.23905 -11.19868 -6.14002 Beta occ. eigenvalues -- -4.24647 -4.24647 -4.24583 -0.99267 -0.93171 Beta occ. eigenvalues -- -0.71900 -0.63380 -0.63380 -0.52361 -0.48110 Beta occ. eigenvalues -- -0.48110 -0.39212 -0.33014 -0.33014 Beta virt. eigenvalues -- 0.00231 0.16509 0.17283 0.17283 0.21882 Beta virt. eigenvalues -- 0.26640 0.26640 0.27873 0.29238 0.29238 Beta virt. eigenvalues -- 0.34612 0.40636 0.40636 0.41893 0.66586 Beta virt. eigenvalues -- 0.66586 0.73281 0.78679 0.78679 0.79526 Beta virt. eigenvalues -- 0.85168 0.85168 0.86718 0.90187 0.90187 Beta virt. eigenvalues -- 0.91834 1.06040 1.06040 1.08742 1.08742 Beta virt. eigenvalues -- 1.12339 1.14792 1.23355 1.33192 1.42522 Beta virt. eigenvalues -- 1.44258 1.44258 1.65516 1.85662 1.85662 Beta virt. eigenvalues -- 1.86430 1.86430 1.89445 1.89445 2.17781 Beta virt. eigenvalues -- 2.26634 2.26634 2.49270 2.49270 2.57556 Beta virt. eigenvalues -- 2.84216 2.84216 3.18315 3.42195 4.46108 Beta virt. eigenvalues -- 4.48526 4.64985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033440 0.180258 0.001564 0.000332 0.000000 0.000000 2 C 0.180258 5.085342 1.012005 -0.012388 -0.000100 -0.000100 3 C 0.001564 1.012005 5.140992 0.349070 -0.015049 -0.015049 4 Si 0.000332 -0.012388 0.349070 11.789157 0.377924 0.377924 5 H 0.000000 -0.000100 -0.015049 0.377924 0.812536 -0.018811 6 H 0.000000 -0.000100 -0.015049 0.377924 -0.018811 0.812536 7 H 0.000000 -0.000100 -0.015049 0.377924 -0.018811 -0.018811 8 H 0.366568 -0.003143 -0.000050 -0.000004 0.000000 0.000000 9 H 0.366568 -0.003143 -0.000050 -0.000004 0.000000 0.000000 10 H 0.366568 -0.003143 -0.000050 -0.000004 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.366568 0.366568 0.366568 2 C -0.000100 -0.003143 -0.003143 -0.003143 3 C -0.015049 -0.000050 -0.000050 -0.000050 4 Si 0.377924 -0.000004 -0.000004 -0.000004 5 H -0.018811 0.000000 0.000000 0.000000 6 H -0.018811 0.000000 0.000000 0.000000 7 H 0.812536 0.000000 0.000000 0.000000 8 H 0.000000 0.463849 -0.030630 -0.030630 9 H 0.000000 -0.030630 0.463849 -0.030630 10 H 0.000000 -0.030630 -0.030630 0.463849 Total atomic charges: 1 1 C -0.315297 2 C -0.255488 3 C -0.458336 4 Si 0.740068 5 H -0.137689 6 H -0.137689 7 H -0.137689 8 H 0.234040 9 H 0.234040 10 H 0.234040 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.386822 2 C -0.255488 3 C -0.458336 4 Si 0.327002 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): = 931.6368 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.6266 Tot= 4.6266 Quadrupole moment (Debye-Ang): XX= -35.1308 YY= -35.1308 ZZ= -2.6414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.4471 ZZZ= -133.4669 XYY= 0.0000 XXY= 0.4471 XXZ= -6.8408 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8408 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.4817 YYYY= -67.4817 ZZZZ= -659.6926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -6.5719 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.4939 XXZZ= -207.9203 YYZZ= -207.9203 XXYZ= 6.5719 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.106904751192D+02 E-N=-1.181510554282D+03 KE= 4.045386344110D+02 Symmetry A' KE= 1.872006026950D+02 Symmetry A" KE= 1.506871451055D+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 0.76944 R4 -0.74129 0.87837 R5 0.00000 -0.13034 0.13218 R6 0.00000 0.00000 0.00000 0.52725 A6 0.00000 0.00000 0.00000 0.00000 1.47328 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 1.97823 Eigenvalues --- 0.08061 1.567201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06508600D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 5.03442 -0.00592 0.00000 -0.03781 -0.03781 4.99660 R4 7.44687 0.00055 0.00000 -0.03127 -0.03127 7.41559 R5 11.33836 -0.06180 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00532 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02762 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00730 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12774 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.005919 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.037813 0.001800 NO RMS Displacement 0.018547 0.001200 NO Predicted change in Energy=-1.030063D-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 2.644088( 2) 1 90.000( 11) 4 3 C 2 3.924164( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.644088 0.000000 1.000000 4 6 3.924164 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.826872 2.644088 0.000000 4 C 4.049576 3.924164 1.280076 0.000000 5 Si 6.082763 6.000000 3.355912 2.075836 0.000000 6 H 6.520416 6.656174 4.108270 2.936504 1.484229 7 H 6.833671 6.656174 4.108270 2.936504 1.484229 8 H 6.833671 6.656174 4.108270 2.936504 1.484229 9 H 0.388827 1.093671 3.200011 4.431898 6.469486 10 H 1.794040 1.093671 3.200011 4.431898 6.469486 11 H 1.794040 1.093671 3.200011 4.431898 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.730800 2 6 0.000000 0.000000 -1.086712 3 6 0.000000 0.000000 0.193364 4 14 0.000000 0.000000 2.269200 5 1 0.000000 1.394413 2.777676 6 1 -1.207597 -0.697207 2.777676 7 1 1.207597 -0.697207 2.777676 8 1 0.000000 1.022465 -4.118978 9 1 0.885481 -0.511232 -4.118978 10 1 -0.885481 -0.511232 -4.118978 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2489936 1.2489936 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 110.4715955416 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.356D-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) (E) (E) (?A) (?A) (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) (E) (E) (?A) (?A) (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) = -405.722729860 A.U. after 11 cycles Convg = 0.9159D-08 -V/T = 2.0030 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= 9310388 words. Actual scratch disk usage= 8129428 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8129428 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 = 0.2483234393D-01 E2= -0.5297455708D-01 alpha-beta T2 = 0.1813597436D+00 E2= -0.3746397461D+00 beta-beta T2 = 0.2483234393D-01 E2= -0.5297455708D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40572272986D+03 E(PMP2)= -0.40620331872D+03 ANorm= 0.1109515404D+01 E2 = -0.4805888603D+00 EUMP2 = -0.40620331872020D+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 0.007927977 0.000000000 0.000000000 2 6 -0.002667541 0.000000000 0.000000000 3 6 -0.001598101 0.000000000 0.000000000 4 14 -0.052443651 0.000000000 0.000000000 5 1 -0.003859173 0.000000000 0.000543616 6 1 -0.003859173 -0.000470785 -0.000271808 7 1 -0.003859173 0.000470785 -0.000271808 8 1 0.020119611 0.000000000 -0.004995150 9 1 0.020119611 -0.004325927 0.002497575 10 1 0.020119611 0.004325927 0.002497575 ------------------------------------------------------------------- Cartesian Forces: Max 0.052443651 RMS 0.011772392 ------------------------------------------------------------------------ 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 -0.002668( 2) 1 0.000000( 11) 3 C 2 -0.001598( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.064021( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.001833( 5) 2 -0.009647( 14) 1 0.000000( 22) 0 6 H 5 -0.001833( 6) 2 -0.009647( 15) 1 0.000000( 23) 0 7 H 5 -0.001833( 7) 2 -0.009647( 16) 1 0.000000( 24) 0 8 H 2 -0.002471( 8) 3 -0.042539( 17) 1 0.000000( 25) 0 9 H 2 -0.002471( 9) 3 -0.042539( 18) 1 0.000000( 26) 0 10 H 2 -0.002471( 10) 3 -0.042539( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064021170 RMS 0.019094914 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= 1.73D+00 RLast= 4.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.72767 R4 -0.77106 0.85770 R5 0.01456 -0.11830 0.13218 R6 -0.00141 -0.00117 0.00000 0.52725 A6 -0.01034 -0.00856 0.00000 0.00000 1.47328 R9 -0.00088 -0.00073 0.00000 0.00000 0.00000 A9 0.00098 0.00081 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.01889 1.566491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60444311D-04. Quartic linear search produced a step of 3.96954. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 4.99660 -0.00267 -0.15010 -0.02278 -0.17288 4.82372 R4 7.41559 -0.00160 -0.12415 -0.03336 -0.15750 7.25809 R5 11.33836 -0.06402 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00550 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.02894 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00741 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12762 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.172882 0.001800 NO RMS Displacement 0.088395 0.001200 NO Predicted change in Energy=-5.173633D-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 2.552603( 2) 1 90.000( 11) 4 3 C 2 3.840817( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.552603 0.000000 1.000000 4 6 3.840817 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.741493 2.552603 0.000000 4 C 3.968863 3.840817 1.288214 0.000000 5 Si 6.082763 6.000000 3.447397 2.159183 0.000000 6 H 6.520416 6.656174 4.194439 3.010115 1.484229 7 H 6.833671 6.656174 4.194439 3.010115 1.484229 8 H 6.833671 6.656174 4.194439 3.010115 1.484229 9 H 0.388827 1.093671 3.113458 4.350843 6.469486 10 H 1.794040 1.093671 3.113458 4.350843 6.469486 11 H 1.794040 1.093671 3.113458 4.350843 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.703195 2 6 0.000000 0.000000 -1.150592 3 6 0.000000 0.000000 0.137622 4 14 0.000000 0.000000 2.296805 5 1 0.000000 1.394413 2.805281 6 1 -1.207597 -0.697207 2.805281 7 1 1.207597 -0.697207 2.805281 8 1 0.000000 1.022465 -4.091373 9 1 0.885481 -0.511232 -4.091373 10 1 -0.885481 -0.511232 -4.091373 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2417624 1.2417624 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 109.5588898364 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.437D-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) (E) (E) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (E) (E) (?A) (?A) (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) (E) (E) (A1) (A1) (A1) (A1) (A1) (?B) (?B) (A1) (E) (E) (?A) (?A) (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) = -405.722844421 A.U. after 13 cycles Convg = 0.4868D-08 -V/T = 2.0033 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= 9310388 words. Actual scratch disk usage= 8129530 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8129530 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 = 0.2496408720D-01 E2= -0.5310610174D-01 alpha-beta T2 = 0.1799463645D+00 E2= -0.3746350947D+00 beta-beta T2 = 0.2496408720D-01 E2= -0.5310610174D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40572284442D+03 E(PMP2)= -0.40620369172D+03 ANorm= 0.1108997087D+01 E2 = -0.4808472982D+00 EUMP2 = -0.40620369171958D+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= 4.02D-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 0.013586652 0.000000000 0.000000000 2 6 0.001711469 0.000000000 0.000000000 3 6 -0.002878660 0.000000000 0.000000000 4 14 -0.058383395 0.000000000 0.000000000 5 1 -0.004658823 0.000000000 0.000538199 6 1 -0.004658823 -0.000466094 -0.000269100 7 1 -0.004658823 0.000466094 -0.000269100 8 1 0.019980134 0.000000000 -0.004759637 9 1 0.019980134 -0.004121967 0.002379819 10 1 0.019980134 0.004121967 0.002379819 ------------------------------------------------------------------- Cartesian Forces: Max 0.058383395 RMS 0.012827050 ------------------------------------------------------------------------ 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 0.001711( 2) 1 0.000000( 11) 3 C 2 -0.002879( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.072360( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002102( 5) 2 -0.011759( 14) 1 0.000000( 22) 0 6 H 5 -0.002102( 6) 2 -0.011759( 15) 1 0.000000( 23) 0 7 H 5 -0.002102( 7) 2 -0.011759( 16) 1 0.000000( 24) 0 8 H 2 -0.002642( 8) 3 -0.042097( 17) 1 0.000000( 25) 0 9 H 2 -0.002642( 9) 3 -0.042097( 18) 1 0.000000( 26) 0 10 H 2 -0.002642( 10) 3 -0.042097( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072359862 RMS 0.020195856 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 2 3 Trust test= 7.21D-01 RLast= 2.34D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.72774 R4 -0.77588 0.84887 R5 0.02685 -0.10710 0.13218 R6 -0.00201 -0.00171 0.00000 0.52725 A6 -0.01540 -0.01316 0.00000 0.00000 1.47328 R9 -0.00127 -0.00108 0.00000 0.00000 0.00000 A9 0.00261 0.00229 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.01006 1.566541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.56402762D-05. Quartic linear search produced a step of 1.93210. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 4.82372 0.00171 -0.33403 -0.00124 -0.33526 4.48846 R4 7.25809 -0.00288 -0.30431 -0.01054 -0.31485 6.94324 R5 11.33836 -0.07236 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00631 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.03528 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00793 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12629 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.335264 0.001800 NO RMS Displacement 0.173837 0.001200 NO Predicted change in Energy=-1.073919D-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 2.375189( 2) 1 90.000( 11) 4 3 C 2 3.674204( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.375189 0.000000 1.000000 4 6 3.674204 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.577115 2.375189 0.000000 4 C 3.807857 3.674204 1.299015 0.000000 5 Si 6.082763 6.000000 3.624811 2.325796 0.000000 6 H 6.520416 6.656174 4.362161 3.158716 1.484229 7 H 6.833671 6.656174 4.362161 3.158716 1.484229 8 H 6.833671 6.656174 4.362161 3.158716 1.484229 9 H 0.388827 1.093671 2.946460 4.189079 6.469486 10 H 1.794040 1.093671 2.946460 4.189079 6.469486 11 H 1.794040 1.093671 2.946460 4.189079 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.648875 2 6 0.000000 0.000000 -1.273686 3 6 0.000000 0.000000 0.025329 4 14 0.000000 0.000000 2.351125 5 1 0.000000 1.394413 2.859601 6 1 -1.207597 -0.697207 2.859601 7 1 1.207597 -0.697207 2.859601 8 1 0.000000 1.022465 -4.037053 9 1 0.885481 -0.511232 -4.037053 10 1 -0.885481 -0.511232 -4.037053 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2259141 1.2259141 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 108.1341832347 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.536D-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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (A1) (E) (E) (?A) (?A) (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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (A1) (E) (E) (?A) (?A) (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) = -405.723278713 A.U. after 13 cycles Convg = 0.5940D-08 -V/T = 2.0036 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= 9323384 words. Actual scratch disk usage= 8142209 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8142209 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 = 0.2511572397D-01 E2= -0.5333488087D-01 alpha-beta T2 = 0.1774223101D+00 E2= -0.3744221054D+00 beta-beta T2 = 0.2511572397D-01 E2= -0.5333488087D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40572327871D+03 E(PMP2)= -0.40620437058D+03 ANorm= 0.1107995378D+01 E2 = -0.4810918671D+00 EUMP2 = -0.40620437058018D+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= 2.71D-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 0.026535421 0.000000000 0.000000000 2 6 0.003319245 0.000000000 0.000000000 3 6 -0.008635608 0.000000000 0.000000000 4 14 -0.060689637 0.000000000 0.000000000 5 1 -0.006054737 0.000000000 0.000427824 6 1 -0.006054737 -0.000370506 -0.000213912 7 1 -0.006054737 0.000370506 -0.000213912 8 1 0.019211597 0.000000000 -0.004129233 9 1 0.019211597 -0.003576021 0.002064616 10 1 0.019211597 0.003576021 0.002064616 ------------------------------------------------------------------- Cartesian Forces: Max 0.060689637 RMS 0.013834604 ------------------------------------------------------------------------ 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 0.003319( 2) 1 0.000000( 11) 3 C 2 -0.008636( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.078854( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002476( 5) 2 -0.015544( 14) 1 0.000000( 22) 0 6 H 5 -0.002476( 6) 2 -0.015544( 15) 1 0.000000( 23) 0 7 H 5 -0.002476( 7) 2 -0.015544( 16) 1 0.000000( 24) 0 8 H 2 -0.002958( 8) 3 -0.040149( 17) 1 0.000000( 25) 0 9 H 2 -0.002958( 9) 3 -0.040149( 18) 1 0.000000( 26) 0 10 H 2 -0.002958( 10) 3 -0.040149( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078853849 RMS 0.021001636 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 3 4 Trust test= 6.32D-01 RLast= 4.60D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73077 R4 -0.78468 0.82966 R5 0.04129 -0.09354 0.13218 R6 -0.00194 -0.00165 0.00000 0.52725 A6 -0.01702 -0.01469 0.00000 0.00000 1.47328 R9 -0.00141 -0.00122 0.00000 0.00000 0.00000 A9 0.00597 0.00545 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- -0.00602 1.566451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.62841253D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 4.48846 0.00332 0.00000 -0.40819 -0.40819 4.08027 R4 6.94324 -0.00864 0.00000 -0.38520 -0.38520 6.55803 R5 11.33836 -0.07885 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00743 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.04663 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00888 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.12045 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.008636 0.000450 NO RMS Force 0.006542 0.000300 NO Maximum Displacement 0.408188 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-9.466897D-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 2.159185( 2) 1 90.000( 11) 4 3 C 2 3.470363( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.159185 0.000000 1.000000 4 6 3.470363 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.379513 2.159185 0.000000 4 C 3.611567 3.470363 1.311178 0.000000 5 Si 6.082763 6.000000 3.840815 2.529637 0.000000 6 H 6.520416 6.656174 4.567354 3.342831 1.484229 7 H 6.833671 6.656174 4.567354 3.342831 1.484229 8 H 6.833671 6.656174 4.567354 3.342831 1.484229 9 H 0.388827 1.093671 2.744903 3.991712 6.469486 10 H 1.794040 1.093671 2.744903 3.991712 6.469486 11 H 1.794040 1.093671 2.744903 3.991712 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.582584 2 6 0.000000 0.000000 -1.423399 3 6 0.000000 0.000000 -0.112221 4 14 0.000000 0.000000 2.417416 5 1 0.000000 1.394413 2.925892 6 1 -1.207597 -0.697207 2.925892 7 1 1.207597 -0.697207 2.925892 8 1 0.000000 1.022465 -3.970761 9 1 0.885481 -0.511232 -3.970761 10 1 -0.885481 -0.511232 -3.970761 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.2035178 1.2035178 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 106.9609584899 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.616D-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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (A1) (?B) (?C) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (A1) (?D) (?D) (E) (E) (?A) (?A) (E) (E) (A1) (A1) (?A) (?A) (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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (A1) (?B) (?C) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (A1) (?D) (?D) (E) (E) (?A) (?A) (E) (E) (A1) (A1) (?A) (?A) (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) = -405.727122185 A.U. after 13 cycles Convg = 0.7947D-08 -V/T = 2.0038 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= 9325550 words. Actual scratch disk usage= 8144258 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8144258 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 = 0.2526803618D-01 E2= -0.5370031658D-01 alpha-beta T2 = 0.1754984737D+00 E2= -0.3744138207D+00 beta-beta T2 = 0.2526803618D-01 E2= -0.5370031658D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40572712219D+03 E(PMP2)= -0.40620893664D+03 ANorm= 0.1107264443D+01 E2 = -0.4818144539D+00 EUMP2 = -0.40620893663931D+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 0.045158762 0.000000000 0.000000000 2 6 0.005034878 0.000000000 0.000000000 3 6 -0.024726614 0.000000000 0.000000000 4 14 -0.054842390 0.000000000 0.000000000 5 1 -0.007420065 0.000000000 0.000180405 6 1 -0.007420065 -0.000156235 -0.000090203 7 1 -0.007420065 0.000156235 -0.000090203 8 1 0.017211853 0.000000000 -0.003113589 9 1 0.017211853 -0.002696447 0.001556794 10 1 0.017211853 0.002696447 0.001556794 ------------------------------------------------------------------- Cartesian Forces: Max 0.054842390 RMS 0.015018715 ------------------------------------------------------------------------ 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 0.005035( 2) 1 0.000000( 11) 3 C 2 -0.024727( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.077103( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002711( 5) 2 -0.019379( 14) 1 0.000000( 22) 0 6 H 5 -0.002711( 6) 2 -0.019379( 15) 1 0.000000( 23) 0 7 H 5 -0.002711( 7) 2 -0.019379( 16) 1 0.000000( 24) 0 8 H 2 -0.003198( 8) 3 -0.035540( 17) 1 0.000000( 25) 0 9 H 2 -0.003198( 9) 3 -0.035540( 18) 1 0.000000( 26) 0 10 H 2 -0.003198( 10) 3 -0.035540( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.077102585 RMS 0.020683045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 4.82D+00 RLast= 5.61D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73814 R4 -0.79117 0.81085 R5 0.05485 -0.08074 0.13218 R6 -0.00147 -0.00121 0.00000 0.52725 A6 -0.01631 -0.01401 0.00000 0.00000 1.47328 R9 -0.00120 -0.00102 0.00000 0.00000 0.00000 A9 0.01199 0.01113 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- -0.01751 1.566501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.48592261D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 4.08027 0.00503 0.00000 -0.56995 -0.56995 3.51032 R4 6.55803 -0.02473 0.00000 -0.55241 -0.55241 6.00562 R5 11.33836 -0.07710 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00813 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.05814 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00959 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.10662 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.024727 0.000450 NO RMS Force 0.017843 0.000300 NO Maximum Displacement 0.569947 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-5.489117D-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 1.857582( 2) 1 90.000( 11) 4 3 C 2 3.178038( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.857582 0.000000 1.000000 4 6 3.178038 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.109647 1.857582 0.000000 4 C 3.331655 3.178038 1.320456 0.000000 5 Si 6.082763 6.000000 4.142418 2.821962 0.000000 6 H 6.520416 6.656174 4.855430 3.610569 1.484229 7 H 6.833671 6.656174 4.855430 3.610569 1.484229 8 H 6.833671 6.656174 4.855430 3.610569 1.484229 9 H 0.388827 1.093671 2.467564 3.709896 6.469486 10 H 1.794040 1.093671 2.467564 3.709896 6.469486 11 H 1.794040 1.093671 2.467564 3.709896 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.488806 2 6 0.000000 0.000000 -1.631224 3 6 0.000000 0.000000 -0.310768 4 14 0.000000 0.000000 2.511194 5 1 0.000000 1.394413 3.019670 6 1 -1.207597 -0.697207 3.019670 7 1 1.207597 -0.697207 3.019670 8 1 0.000000 1.022465 -3.876983 9 1 0.885481 -0.511232 -3.876983 10 1 -0.885481 -0.511232 -3.876983 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1670975 1.1670975 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 106.3696778472 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.502D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (A1) (E) (E) Virtual (A1) (A1) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (A1) (?B) (?A) (A1) (?C) (?C) (A1) (A1) (?B) (?B) (A1) (A1) (?A) (?C) (E) (E) (?A) (?A) (E) (E) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (A1) (E) (E) Virtual (A1) (A1) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (A1) (?B) (?A) (A1) (?C) (?C) (A1) (A1) (?B) (?B) (A1) (A1) (?A) (?C) (E) (E) (?A) (?A) (E) (E) (A1) (A1) (?A) (?A) (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) = -405.742305984 A.U. after 13 cycles Convg = 0.7446D-08 -V/T = 2.0038 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= 9321294 words. Actual scratch disk usage= 8139914 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8139914 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 = 0.2521936340D-01 E2= -0.5419418526D-01 alpha-beta T2 = 0.1740928882D+00 E2= -0.3742092215D+00 beta-beta T2 = 0.2521936340D-01 E2= -0.5419418526D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40574230598D+03 E(PMP2)= -0.40622490358D+03 ANorm= 0.1106585566D+01 E2 = -0.4825975921D+00 EUMP2 = -0.40622490357605D+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= 3.11D-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 0.067391945 0.000000000 0.000000000 2 6 0.012821912 0.000000000 0.000000000 3 6 -0.047588418 0.000000000 0.000000000 4 14 -0.041957860 0.000000000 0.000000000 5 1 -0.008744623 0.000000000 -0.000248852 6 1 -0.008744623 0.000215512 0.000124426 7 1 -0.008744623 -0.000215512 0.000124426 8 1 0.011855430 0.000000000 -0.001467875 9 1 0.011855430 -0.001271217 0.000733938 10 1 0.011855430 0.001271217 0.000733938 ------------------------------------------------------------------- Cartesian Forces: Max 0.067391945 RMS 0.017690773 ------------------------------------------------------------------------ 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 0.012822( 2) 1 0.000000( 11) 3 C 2 -0.047588( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.068192( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002762( 5) 2 -0.023282( 14) 1 0.000000( 22) 0 6 H 5 -0.002762( 6) 2 -0.023282( 15) 1 0.000000( 23) 0 7 H 5 -0.002762( 7) 2 -0.023282( 16) 1 0.000000( 24) 0 8 H 2 -0.002836( 8) 3 -0.023984( 17) 1 0.000000( 25) 0 9 H 2 -0.002836( 9) 3 -0.023984( 18) 1 0.000000( 26) 0 10 H 2 -0.002836( 10) 3 -0.023984( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.068191730 RMS 0.019699527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 6 Trust test= 2.91D+00 RLast= 7.94D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73814 R4 -0.79117 0.81085 R5 0.05485 -0.08074 0.13218 R6 -0.00147 -0.00121 0.00000 0.52725 A6 -0.01631 -0.01401 0.00000 0.00000 1.47328 R9 -0.00120 -0.00102 0.00000 0.00000 0.00000 A9 0.01199 0.01113 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- -0.01751 1.566501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43114141D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 3.51032 0.01282 0.00000 -0.79667 -0.79667 2.71365 R4 6.00562 -0.04759 0.00000 -0.79077 -0.79077 5.21485 R5 11.33836 -0.06819 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00829 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.06985 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00851 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.07195 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.047588 0.000450 NO RMS Force 0.034850 0.000300 NO Maximum Displacement 0.796671 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-1.066253D-02 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 1.436002( 2) 1 90.000( 11) 4 3 C 2 2.759581( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.436002 0.000000 1.000000 4 6 2.759581 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.749886 1.436002 0.000000 4 C 2.935181 2.759581 1.323579 0.000000 5 Si 6.082763 6.000000 4.563998 3.240419 0.000000 6 H 6.520416 6.656174 5.260644 3.999825 1.484229 7 H 6.833671 6.656174 5.260644 3.999825 1.484229 8 H 6.833671 6.656174 5.260644 3.999825 1.484229 9 H 0.388827 1.093671 2.091188 3.309655 6.469486 10 H 1.794040 1.093671 2.091188 3.309655 6.469486 11 H 1.794040 1.093671 2.091188 3.309655 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.356168 2 6 0.000000 0.000000 -1.920166 3 6 0.000000 0.000000 -0.596587 4 14 0.000000 0.000000 2.643832 5 1 0.000000 1.394413 3.152308 6 1 -1.207597 -0.697207 3.152308 7 1 1.207597 -0.697207 3.152308 8 1 0.000000 1.022465 -3.744346 9 1 0.885481 -0.511232 -3.744346 10 1 -0.885481 -0.511232 -3.744346 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1079262 1.1079262 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 107.8274756699 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.689D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?B) (?C) (?C) (?B) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?B) (?C) (?C) (?B) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (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) = -405.741361713 A.U. after 14 cycles Convg = 0.3073D-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 **** Warning!!: The largest alpha MO coeffient is 0.11193059D+02 **** Warning!!: The largest beta MO coeffient is 0.11193059D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 9229790 words. Actual scratch disk usage= 8052486 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8052486 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 = 0.2521812218D-01 E2= -0.5551683916D-01 alpha-beta T2 = 0.1768317094D+00 E2= -0.3754655394D+00 beta-beta T2 = 0.2521812218D-01 E2= -0.5551683916D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40574136171D+03 E(PMP2)= -0.40622786093D+03 ANorm= 0.1107821264D+01 E2 = -0.4864992177D+00 EUMP2 = -0.40622786093043D+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= 7.00D-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 -0.017840959 0.000000000 0.000000000 2 6 0.149682461 0.000000000 0.000000000 3 6 -0.073278893 0.000000000 0.000000000 4 14 -0.025597599 0.000000000 0.000000000 5 1 -0.009137918 0.000000000 -0.000870484 6 1 -0.009137918 0.000753861 0.000435242 7 1 -0.009137918 -0.000753861 0.000435242 8 1 -0.001850419 0.000000000 -0.000464072 9 1 -0.001850419 -0.000401898 0.000232036 10 1 -0.001850419 0.000401898 0.000232036 ------------------------------------------------------------------- Cartesian Forces: Max 0.149682461 RMS 0.031097625 ------------------------------------------------------------------------ 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 0.149682( 2) 1 0.000000( 11) 3 C 2 -0.073279( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.053011( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002313( 5) 2 -0.024915( 14) 1 0.000000( 22) 0 6 H 5 -0.002313( 6) 2 -0.024915( 15) 1 0.000000( 23) 0 7 H 5 -0.002313( 7) 2 -0.024915( 16) 1 0.000000( 24) 0 8 H 2 0.001091( 8) 3 0.003235( 17) 1 0.000000( 25) 0 9 H 2 0.001091( 9) 3 0.003235( 18) 1 0.000000( 26) 0 10 H 2 0.001091( 10) 3 0.003235( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.149682461 RMS 0.034693460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 Trust test= 2.77D-01 RLast= 1.12D+00 DXMaxT set to 6.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73814 R4 -0.79117 0.81085 R5 0.05485 -0.08074 0.13218 R6 -0.00147 -0.00121 0.00000 0.52725 A6 -0.01631 -0.01401 0.00000 0.00000 1.47328 R9 -0.00120 -0.00102 0.00000 0.00000 0.00000 A9 0.01199 0.01113 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- -0.01751 1.566501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80405978D-02. Quartic linear search produced a step of -0.35757. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.71365 0.14968 0.28487 0.82508 1.10994 3.82359 R4 5.21485 -0.07328 0.28276 0.76108 1.04384 6.25869 R5 11.33836 -0.05301 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00694 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07475 0.00000 0.00000 0.00000 1.92046 R9 2.06674 0.00327 0.00000 0.00000 0.00000 2.06674 A9 1.93364 0.00970 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.149682 0.000450 NO RMS Force 0.117844 0.000300 NO Maximum Displacement 1.109943 0.001800 NO RMS Displacement 0.575894 0.001200 NO Predicted change in Energy=-2.021704D-02 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 2.023359( 2) 1 90.000( 11) 4 3 C 2 3.311957( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 2.023359 0.000000 1.000000 4 6 3.311957 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 2.256985 2.023359 0.000000 4 C 3.459633 3.311957 1.288599 0.000000 5 Si 6.082763 6.000000 3.976641 2.688043 0.000000 6 H 6.520416 6.656174 4.696878 3.487423 1.484229 7 H 6.833671 6.656174 4.696878 3.487423 1.484229 8 H 6.833671 6.656174 4.696878 3.487423 1.484229 9 H 0.388827 1.093671 2.619340 3.838806 6.469486 10 H 1.794040 1.093671 2.619340 3.838806 6.469486 11 H 1.794040 1.093671 2.619340 3.838806 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.536126 2 6 0.000000 0.000000 -1.512767 3 6 0.000000 0.000000 -0.224169 4 14 0.000000 0.000000 2.463874 5 1 0.000000 1.394413 2.972350 6 1 -1.207597 -0.697207 2.972350 7 1 1.207597 -0.697207 2.972350 8 1 0.000000 1.022465 -3.924304 9 1 0.885481 -0.511232 -3.924304 10 1 -0.885481 -0.511232 -3.924304 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1873465 1.1873465 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 106.7253009448 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.326D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?C) (?C) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (A1) (?B) (?C) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?D) (?C) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?C) (?C) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?B) (A1) (?B) (?C) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?D) (?C) (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) = -405.737714617 A.U. after 14 cycles Convg = 0.5989D-08 -V/T = 2.0036 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= 9329958 words. Actual scratch disk usage= 8148339 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8148339 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 = 0.2455369153D-01 E2= -0.5329375091D-01 alpha-beta T2 = 0.1715416041D+00 E2= -0.3717344655D+00 beta-beta T2 = 0.2455369153D-01 E2= -0.5329375091D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40573771462D+03 E(PMP2)= -0.40621603658D+03 ANorm= 0.1104829845D+01 E2 = -0.4783219673D+00 EUMP2 = -0.40621603658383D+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= 3.25D-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 0.057736437 0.000000000 0.000000000 2 6 -0.025163244 0.000000000 0.000000000 3 6 -0.005241029 0.000000000 0.000000000 4 14 -0.048328075 0.000000000 0.000000000 5 1 -0.008159608 0.000000000 -0.000034256 6 1 -0.008159608 0.000029666 0.000017128 7 1 -0.008159608 -0.000029666 0.000017128 8 1 0.015158244 0.000000000 -0.002317207 9 1 0.015158244 -0.002006760 0.001158604 10 1 0.015158244 0.002006760 0.001158604 ------------------------------------------------------------------- Cartesian Forces: Max 0.057736437 RMS 0.015529459 ------------------------------------------------------------------------ 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 -0.025163( 2) 1 0.000000( 11) 3 C 2 -0.005241( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.072807( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002763( 5) 2 -0.021534( 14) 1 0.000000( 22) 0 6 H 5 -0.002763( 6) 2 -0.021534( 15) 1 0.000000( 23) 0 7 H 5 -0.002763( 7) 2 -0.021534( 16) 1 0.000000( 24) 0 8 H 2 -0.003214( 8) 3 -0.030988( 17) 1 0.000000( 25) 0 9 H 2 -0.003214( 9) 3 -0.030988( 18) 1 0.000000( 26) 0 10 H 2 -0.003214( 10) 3 -0.030988( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072806897 RMS 0.019519540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 7 Trust test=-5.85D-01 RLast= 1.52D+00 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.73814 R4 -0.79117 0.81085 R5 0.05485 -0.08074 0.13218 R6 -0.00147 -0.00121 0.00000 0.52725 A6 -0.01631 -0.01401 0.00000 0.00000 1.47328 R9 -0.00120 -0.00102 0.00000 0.00000 0.00000 A9 0.01199 0.01113 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- -0.01751 1.566501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75697479D-02. Quartic linear search produced a step of -0.68891. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 3.82359 -0.02516 -0.76465 -0.40401 -1.16865 2.65494 R4 6.25869 -0.00524 -0.71911 -0.38959 -1.10870 5.14999 R5 11.33836 -0.07281 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00829 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.06460 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00964 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.09296 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.025163 0.000450 NO RMS Force 0.018175 0.000300 NO Maximum Displacement 1.168654 0.001800 NO RMS Displacement 0.608859 0.001200 NO Predicted change in Energy=-3.452147D-02 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 1.404934( 2) 1 90.000( 11) 4 3 C 2 2.725259( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.404934 0.000000 1.000000 4 6 2.725259 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.724482 1.404934 0.000000 4 C 2.902936 2.725259 1.320326 0.000000 5 Si 6.082763 6.000000 4.595066 3.274741 0.000000 6 H 6.520416 6.656174 5.290608 4.032011 1.484229 7 H 6.833671 6.656174 5.290608 4.032011 1.484229 8 H 6.833671 6.656174 5.290608 4.032011 1.484229 9 H 0.388827 1.093671 2.064142 3.277030 6.469486 10 H 1.794040 1.093671 2.064142 3.277030 6.469486 11 H 1.794040 1.093671 2.064142 3.277030 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.345844 2 6 0.000000 0.000000 -1.940910 3 6 0.000000 0.000000 -0.620584 4 14 0.000000 0.000000 2.654156 5 1 0.000000 1.394413 3.162632 6 1 -1.207597 -0.697207 3.162632 7 1 1.207597 -0.697207 3.162632 8 1 0.000000 1.022465 -3.734021 9 1 0.885481 -0.511232 -3.734021 10 1 -0.885481 -0.511232 -3.734021 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1031421 1.1031421 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 108.0926925261 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.576D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?B) (?B) (?B) (?B) (?A) (?A) (A1) (E) (E) (?A) (?A) (A1) (E) (E) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?B) (?B) (?B) (?B) (?A) (?A) (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) = -405.736316425 A.U. after 15 cycles Convg = 0.1817D-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 **** Warning!!: The largest alpha MO coeffient is 0.11762055D+02 **** Warning!!: The largest beta MO coeffient is 0.11762055D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 9229790 words. Actual scratch disk usage= 8052472 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8052472 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 = 0.2518277290D-01 E2= -0.5562783351D-01 alpha-beta T2 = 0.1771715819D+00 E2= -0.3755230424D+00 beta-beta T2 = 0.2518277290D-01 E2= -0.5562783351D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40573631643D+03 E(PMP2)= -0.40622309513D+03 ANorm= 0.1107942746D+01 E2 = -0.4867787094D+00 EUMP2 = -0.40622309513458D+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= 3.55D-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 -0.040551441 0.000000000 0.000000000 2 6 0.173510823 0.000000000 0.000000000 3 6 -0.071678397 0.000000000 0.000000000 4 14 -0.024570734 0.000000000 0.000000000 5 1 -0.009054371 0.000000000 -0.000920904 6 1 -0.009054371 0.000797526 0.000460452 7 1 -0.009054371 -0.000797526 0.000460452 8 1 -0.003182379 0.000000000 -0.000565457 9 1 -0.003182379 -0.000489700 0.000282729 10 1 -0.003182379 0.000489700 0.000282729 ------------------------------------------------------------------- Cartesian Forces: Max 0.173510823 RMS 0.035483221 ------------------------------------------------------------------------ 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 0.173511( 2) 1 0.000000( 11) 3 C 2 -0.071678( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.051734( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002237( 5) 2 -0.024744( 14) 1 0.000000( 22) 0 6 H 5 -0.002237( 6) 2 -0.024744( 15) 1 0.000000( 23) 0 7 H 5 -0.002237( 7) 2 -0.024744( 16) 1 0.000000( 24) 0 8 H 2 0.001658( 8) 3 0.005734( 17) 1 0.000000( 25) 0 9 H 2 0.001658( 9) 3 0.005734( 18) 1 0.000000( 26) 0 10 H 2 0.001658( 10) 3 0.005734( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.173510823 RMS 0.038431679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 Trust test=-1.38D-01 RLast= 8.75D-02 DXMaxT set to 1.50D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.98212 R4 -0.67382 0.77239 R5 0.06749 -0.06679 0.13218 R6 0.00003 0.00046 0.00000 0.52725 A6 -0.00718 -0.00392 0.00000 0.00000 1.47328 R9 0.00585 0.00677 0.00000 0.00000 0.00000 A9 0.03528 0.03686 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step Scaled up to rms of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.65494 0.17351 0.00000 0.12227 0.12227 2.77721 R4 5.14999 -0.07168 0.00000 -0.05051 -0.05051 5.09948 R5 11.33836 -0.05173 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00671 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07423 0.00000 0.00000 0.00000 1.92046 R9 2.06674 0.00497 0.00000 0.00000 0.00000 2.06674 A9 1.93364 0.01720 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.173511 0.000450 NO RMS Force 0.132748 0.000300 NO Maximum Displacement 0.122266 0.001800 NO RMS Displacement 0.050000 0.001200 NO Predicted change in Energy=-7.721376D-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 1.469634( 2) 1 90.000( 11) 4 3 C 2 2.698531( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.469634 0.000000 1.000000 4 6 2.698531 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.777589 1.469634 0.000000 4 C 2.877859 2.698531 1.228898 0.000000 5 Si 6.082763 6.000000 4.530366 3.301469 0.000000 6 H 6.520416 6.656174 5.228223 4.057101 1.484229 7 H 6.833671 6.656174 5.228223 4.057101 1.484229 8 H 6.833671 6.656174 5.228223 4.057101 1.484229 9 H 0.388827 1.093671 2.120589 3.251647 6.469486 10 H 1.794040 1.093671 2.120589 3.251647 6.469486 11 H 1.794040 1.093671 2.120589 3.251647 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.351839 2 6 0.000000 0.000000 -1.882205 3 6 0.000000 0.000000 -0.653308 4 14 0.000000 0.000000 2.648161 5 1 0.000000 1.394413 3.156637 6 1 -1.207597 -0.697207 3.156637 7 1 1.207597 -0.697207 3.156637 8 1 0.000000 1.022465 -3.740017 9 1 0.885481 -0.511232 -3.740017 10 1 -0.885481 -0.511232 -3.740017 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1093928 1.1093928 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 108.5734252419 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.258D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (?E) (?E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (?A) (?A) (?A) (?E) (A1) (?A) (?A) (A1) (?E) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (?E) (?E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (?A) (?A) (?A) (?E) (A1) (?A) (?A) (A1) (?E) (?A) (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) = -405.760243141 A.U. after 14 cycles Convg = 0.6147D-08 -V/T = 2.0018 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 **** Warning!!: The largest alpha MO coeffient is 0.11547942D+02 **** Warning!!: The largest beta MO coeffient is 0.11547942D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 9229790 words. Actual scratch disk usage= 8052486 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8052486 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 = 0.2298785419D-01 E2= -0.5341535984D-01 alpha-beta T2 = 0.1692637526D+00 E2= -0.3679229170D+00 beta-beta T2 = 0.2298785419D-01 E2= -0.5341535984D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40576024314D+03 E(PMP2)= -0.40623499678D+03 ANorm= 0.1102379001D+01 E2 = -0.4747536367D+00 EUMP2 = -0.40623499677765D+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= 3.08D-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 0.002782901 0.000000000 0.000000000 2 6 -0.002417630 0.000000000 0.000000000 3 6 0.050944781 0.000000000 0.000000000 4 14 -0.024035810 0.000000000 0.000000000 5 1 -0.008729441 0.000000000 -0.000966778 6 1 -0.008729441 0.000837254 0.000483389 7 1 -0.008729441 -0.000837254 0.000483389 8 1 -0.000361973 0.000000000 -0.000001471 9 1 -0.000361973 -0.000001274 0.000000736 10 1 -0.000361973 0.000001274 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.050944781 RMS 0.010674716 ------------------------------------------------------------------------ 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 -0.002418( 2) 1 0.000000( 11) 3 C 2 0.050945( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.050224( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002082( 5) 2 -0.023932( 14) 1 0.000000( 22) 0 6 H 5 -0.002082( 6) 2 -0.023932( 15) 1 0.000000( 23) 0 7 H 5 -0.002082( 7) 2 -0.023932( 16) 1 0.000000( 24) 0 8 H 2 0.000130( 8) 3 0.000698( 17) 1 0.000000( 25) 0 9 H 2 0.000130( 9) 3 0.000698( 18) 1 0.000000( 26) 0 10 H 2 0.000130( 10) 3 0.000698( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.050944781 RMS 0.015935469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 10 The second derivative matrix: R3 R4 R5 R6 A6 R3 1.12770 R4 -0.68435 0.70684 R5 0.00388 -0.01565 0.13218 R6 -0.00238 0.00265 0.00000 0.52725 A6 -0.01746 0.00615 0.00000 0.00000 1.47328 R9 0.02360 -0.00481 0.00000 0.00000 0.00000 A9 0.08810 0.00296 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.20130 1.633231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.70269022D-03. Quartic linear search produced a step of -0.20274. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.77721 -0.00242 -0.01289 0.10498 0.09210 2.86930 R4 5.09948 0.05094 0.02339 0.12610 0.14949 5.24898 R5 11.33836 -0.05022 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00625 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07179 0.00000 0.00000 0.00000 1.92046 R9 2.06674 0.00039 0.00000 0.00000 0.00000 2.06674 A9 1.93364 0.00209 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.050945 0.000450 NO RMS Force 0.036064 0.000300 NO Maximum Displacement 0.149492 0.001800 NO RMS Displacement 0.066364 0.001200 NO Predicted change in Energy=-3.258673D-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 1.518370( 2) 1 90.000( 11) 4 3 C 2 2.777639( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.518370 0.000000 1.000000 4 6 2.777639 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.818089 1.518370 0.000000 4 C 2.952165 2.777639 1.259269 0.000000 5 Si 6.082763 6.000000 4.481630 3.222361 0.000000 6 H 6.520416 6.656174 5.181269 3.982905 1.484229 7 H 6.833671 6.656174 5.181269 3.982905 1.484229 8 H 6.833671 6.656174 5.181269 3.982905 1.484229 9 H 0.388827 1.093671 2.163413 3.326834 6.469486 10 H 1.794040 1.093671 2.163413 3.326834 6.469486 11 H 1.794040 1.093671 2.163413 3.326834 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.372025 2 6 0.000000 0.000000 -1.853655 3 6 0.000000 0.000000 -0.594386 4 14 0.000000 0.000000 2.627975 5 1 0.000000 1.394413 3.136451 6 1 -1.207597 -0.697207 3.136451 7 1 1.207597 -0.697207 3.136451 8 1 0.000000 1.022465 -3.760202 9 1 0.885481 -0.511232 -3.760202 10 1 -0.885481 -0.511232 -3.760202 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1178472 1.1178472 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 107.9247755066 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.511D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?B) (?D) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?B) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?B) (?D) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?B) (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) = -405.762690413 A.U. after 13 cycles Convg = 0.1206D-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 **** Warning!!: The largest alpha MO coeffient is 0.10239679D+02 **** Warning!!: The largest beta MO coeffient is 0.10239679D+02 Disk-based method using N**3 memory for 11 occupieds at a time. Estimated scratch disk usage= 9234198 words. Actual scratch disk usage= 8056679 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8056679 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 = 0.2358900843D-01 E2= -0.5375820292D-01 alpha-beta T2 = 0.1701878293D+00 E2= -0.3695894821D+00 beta-beta T2 = 0.2358900843D-01 E2= -0.5375820292D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40576269041D+03 E(PMP2)= -0.40623979630D+03 ANorm= 0.1103343032D+01 E2 = -0.4771058879D+00 EUMP2 = -0.40623979630079D+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= 4.58D-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 0.025912116 0.000000000 0.000000000 2 6 0.017812717 0.000000000 0.000000000 3 6 0.005183939 0.000000000 0.000000000 4 14 -0.026438777 0.000000000 0.000000000 5 1 -0.008980044 0.000000000 -0.000843759 6 1 -0.008980044 0.000730717 0.000421880 7 1 -0.008980044 -0.000730717 0.000421880 8 1 0.001490045 0.000000000 -0.000104643 9 1 0.001490045 -0.000090623 0.000052321 10 1 0.001490045 0.000090623 0.000052321 ------------------------------------------------------------------- Cartesian Forces: Max 0.026438777 RMS 0.008093960 ------------------------------------------------------------------------ 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 0.017813( 2) 1 0.000000( 11) 3 C 2 0.005184( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.053379( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002284( 5) 2 -0.024474( 14) 1 0.000000( 22) 0 6 H 5 -0.002284( 6) 2 -0.024474( 15) 1 0.000000( 23) 0 7 H 5 -0.002284( 7) 2 -0.024474( 16) 1 0.000000( 24) 0 8 H 2 -0.000431( 8) 3 -0.002956( 17) 1 0.000000( 25) 0 9 H 2 -0.000431( 9) 3 -0.002956( 18) 1 0.000000( 26) 0 10 H 2 -0.000431( 10) 3 -0.002956( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053378908 RMS 0.013652802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 10 11 Trust test= 1.47D+00 RLast= 1.76D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.97365 R4 -0.70788 0.72541 R5 0.01380 -0.00275 0.13218 R6 -0.00101 0.00372 0.00000 0.52725 A6 -0.00957 0.01197 0.00000 0.00000 1.47328 R9 0.02765 -0.00415 0.00000 0.00000 0.00000 A9 0.10796 0.00910 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.13085 1.568211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08834800D-03. Quartic linear search produced a step of 0.60121. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.86930 0.01781 0.05537 0.04446 0.09983 2.96913 R4 5.24898 0.00518 0.08988 0.01644 0.10631 5.35529 R5 11.33836 -0.05338 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00685 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07342 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00129 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.00887 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.017813 0.000450 NO RMS Force 0.013118 0.000300 NO Maximum Displacement 0.106315 0.001800 NO RMS Displacement 0.055122 0.001200 NO Predicted change in Energy=-1.438231D-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 1.571197( 2) 1 90.000( 11) 4 3 C 2 2.833898( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.571197 0.000000 1.000000 4 6 2.833898 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.862434 1.571197 0.000000 4 C 3.005159 2.833898 1.262701 0.000000 5 Si 6.082763 6.000000 4.428803 3.166102 0.000000 6 H 6.520416 6.656174 5.130410 3.930256 1.484229 7 H 6.833671 6.656174 5.130410 3.930256 1.484229 8 H 6.833671 6.656174 5.130410 3.930256 1.484229 9 H 0.388827 1.093671 2.210109 3.380415 6.469486 10 H 1.794040 1.093671 2.210109 3.380415 6.469486 11 H 1.794040 1.093671 2.210109 3.380415 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.389249 2 6 0.000000 0.000000 -1.818052 3 6 0.000000 0.000000 -0.555351 4 14 0.000000 0.000000 2.610751 5 1 0.000000 1.394413 3.119227 6 1 -1.207597 -0.697207 3.119227 7 1 1.207597 -0.697207 3.119227 8 1 0.000000 1.022465 -3.777427 9 1 0.885481 -0.511232 -3.777427 10 1 -0.885481 -0.511232 -3.777427 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1257478 1.1257478 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 107.6009370183 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.623D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (?A) (?A) (?B) (?A) (A1) (?A) (?A) (A1) (?B) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (?D) (?D) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?D) (?B) (A1) (?D) (?B) (?A) (?A) (?B) (?A) (A1) (?A) (?A) (A1) (?B) (?A) (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) = -405.764285843 A.U. after 12 cycles Convg = 0.4627D-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= 9234198 words. Actual scratch disk usage= 8056603 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8056603 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 = 0.2364095846D-01 E2= -0.5361063745D-01 alpha-beta T2 = 0.1696407138D+00 E2= -0.3694755075D+00 beta-beta T2 = 0.2364095846D-01 E2= -0.5361063745D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40576428584D+03 E(PMP2)= -0.40624098263D+03 ANorm= 0.1103142163D+01 E2 = -0.4766967824D+00 EUMP2 = -0.40624098262575D+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= 3.74D-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 0.043893367 0.000000000 0.000000000 2 6 -0.001754158 0.000000000 0.000000000 3 6 0.003143031 0.000000000 0.000000000 4 14 -0.028355855 0.000000000 0.000000000 5 1 -0.009048102 0.000000000 -0.000758341 6 1 -0.009048102 0.000656743 0.000379171 7 1 -0.009048102 -0.000656743 0.000379171 8 1 0.003405974 0.000000000 -0.000172521 9 1 0.003405974 -0.000149408 0.000086261 10 1 0.003405974 0.000149408 0.000086261 ------------------------------------------------------------------- Cartesian Forces: Max 0.043893367 RMS 0.010043006 ------------------------------------------------------------------------ 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 -0.001754( 2) 1 0.000000( 11) 3 C 2 0.003143( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.055500( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002387( 5) 2 -0.024571( 14) 1 0.000000( 22) 0 6 H 5 -0.002387( 6) 2 -0.024571( 15) 1 0.000000( 23) 0 7 H 5 -0.002387( 7) 2 -0.024571( 16) 1 0.000000( 24) 0 8 H 2 -0.001048( 8) 3 -0.006708( 17) 1 0.000000( 25) 0 9 H 2 -0.001048( 9) 3 -0.006708( 18) 1 0.000000( 26) 0 10 H 2 -0.001048( 10) 3 -0.006708( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.055500162 RMS 0.013689386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 10 11 12 Trust test= 8.25D-01 RLast= 1.46D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.96361 R4 -0.72565 0.70516 R5 0.01710 0.00219 0.13218 R6 -0.00094 0.00388 0.00000 0.52725 A6 -0.00954 0.01241 0.00000 0.00000 1.47328 R9 0.02627 -0.00580 0.00000 0.00000 0.00000 A9 0.10753 0.00724 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.09731 1.571451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39024303D-05. Quartic linear search produced a step of 0.08814. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.96913 -0.00175 0.00880 -0.00052 0.00828 2.97741 R4 5.35529 0.00314 0.00937 0.00390 0.01327 5.36856 R5 11.33836 -0.05550 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00716 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07371 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00314 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.02012 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 0.013269 0.001800 NO RMS Displacement 0.005912 0.001200 NO Predicted change in Energy=-1.537995D-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 1.575579( 2) 1 90.000( 11) 4 3 C 2 2.840920( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.575579 0.000000 1.000000 4 6 2.840920 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.866132 1.575579 0.000000 4 C 3.011781 2.840920 1.265340 0.000000 5 Si 6.082763 6.000000 4.424421 3.159080 0.000000 6 H 6.520416 6.656174 5.126193 3.923692 1.484229 7 H 6.833671 6.656174 5.126193 3.923692 1.484229 8 H 6.833671 6.656174 5.126193 3.923692 1.484229 9 H 0.388827 1.093671 2.213995 3.387108 6.469486 10 H 1.794040 1.093671 2.213995 3.387108 6.469486 11 H 1.794040 1.093671 2.213995 3.387108 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.391050 2 6 0.000000 0.000000 -1.815470 3 6 0.000000 0.000000 -0.550130 4 14 0.000000 0.000000 2.608950 5 1 0.000000 1.394413 3.117426 6 1 -1.207597 -0.697207 3.117426 7 1 1.207597 -0.697207 3.117426 8 1 0.000000 1.022465 -3.779227 9 1 0.885481 -0.511232 -3.779227 10 1 -0.885481 -0.511232 -3.779227 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1264797 1.1264797 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 107.5527266706 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.648D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?A) (?B) (A1) (?A) (?A) (A1) (?B) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?A) (?B) (A1) (?A) (?A) (A1) (?B) (?A) (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) = -405.764045090 A.U. after 10 cycles Convg = 0.2302D-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= 9234198 words. Actual scratch disk usage= 8056603 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8056603 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 = 0.2369963704D-01 E2= -0.5364742147D-01 alpha-beta T2 = 0.1697877191D+00 E2= -0.3696556024D+00 beta-beta T2 = 0.2369963704D-01 E2= -0.5364742147D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40576404509D+03 E(PMP2)= -0.40624099553D+03 ANorm= 0.1103261978D+01 E2 = -0.4769504454D+00 EUMP2 = -0.40624099553496D+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= 4.06D-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 0.045069798 0.000000000 0.000000000 2 6 0.000312772 0.000000000 0.000000000 3 6 -0.000289590 0.000000000 0.000000000 4 14 -0.028591675 0.000000000 0.000000000 5 1 -0.009060673 0.000000000 -0.000747756 6 1 -0.009060673 0.000647576 0.000373878 7 1 -0.009060673 -0.000647576 0.000373878 8 1 0.003560238 0.000000000 -0.000188692 9 1 0.003560238 -0.000163412 0.000094346 10 1 0.003560238 0.000163412 0.000094346 ------------------------------------------------------------------- Cartesian Forces: Max 0.045069798 RMS 0.010222605 ------------------------------------------------------------------------ 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 0.000313( 2) 1 0.000000( 11) 3 C 2 -0.000290( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.055774( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002402( 5) 2 -0.024594( 14) 1 0.000000( 22) 0 6 H 5 -0.002402( 6) 2 -0.024594( 15) 1 0.000000( 23) 0 7 H 5 -0.002402( 7) 2 -0.024594( 16) 1 0.000000( 24) 0 8 H 2 -0.001087( 8) 3 -0.007017( 17) 1 0.000000( 25) 0 9 H 2 -0.001087( 9) 3 -0.007017( 18) 1 0.000000( 26) 0 10 H 2 -0.001087( 10) 3 -0.007017( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.055773694 RMS 0.013735665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 10 11 12 13 Trust test= 8.39D-01 RLast= 1.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.94879 R4 -0.73574 0.71028 R5 0.01787 0.00626 0.13218 R6 -0.00100 0.00390 0.00000 0.52725 A6 -0.01007 0.01212 0.00000 0.00000 1.47328 R9 0.02616 -0.00672 0.00000 0.00000 0.00000 A9 0.10726 0.00496 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.08420 1.574881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.90968434D-08. Quartic linear search produced a step of -0.04452. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.97741 0.00031 -0.00037 0.00042 0.00005 2.97746 R4 5.36856 -0.00029 -0.00059 0.00024 -0.00035 5.36821 R5 11.33836 -0.05577 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00720 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07378 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00326 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.02105 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000301 0.000300 NO Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-5.772692D-08 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 1.575605( 2) 1 90.000( 11) 4 3 C 2 2.840733( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 6.000000( 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 1.575605 0.000000 1.000000 4 6 2.840733 0.000000 1.000000 5 14 6.000000 0.000000 1.000000 6 1 6.508476 0.000000 -0.394413 7 1 6.508476 1.207597 1.697207 8 1 6.508476 -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 1.866154 1.575605 0.000000 4 C 3.011605 2.840733 1.265128 0.000000 5 Si 6.082763 6.000000 4.424395 3.159267 0.000000 6 H 6.520416 6.656174 5.126169 3.923866 1.484229 7 H 6.833671 6.656174 5.126169 3.923866 1.484229 8 H 6.833671 6.656174 5.126169 3.923866 1.484229 9 H 0.388827 1.093671 2.214018 3.386931 6.469486 10 H 1.794040 1.093671 2.214018 3.386931 6.469486 11 H 1.794040 1.093671 2.214018 3.386931 6.469486 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 6.906676 7.209673 7.209673 0.000000 10 H 7.209673 7.209673 6.906676 1.770961 0.000000 11 H 7.209673 6.906676 7.209673 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 -3.391024 2 6 0.000000 0.000000 -1.815419 3 6 0.000000 0.000000 -0.550291 4 14 0.000000 0.000000 2.608976 5 1 0.000000 1.394413 3.117452 6 1 -1.207597 -0.697207 3.117452 7 1 1.207597 -0.697207 3.117452 8 1 0.000000 1.022465 -3.779202 9 1 0.885481 -0.511232 -3.779202 10 1 -0.885481 -0.511232 -3.779202 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1264760 1.1264760 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 107.5547258016 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.646D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?B) (?A) (A1) (?A) (?A) (A1) (?B) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?B) (?A) (A1) (?A) (?A) (A1) (?B) (?A) (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) = -405.764070616 A.U. after 7 cycles Convg = 0.9469D-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= 9234198 words. Actual scratch disk usage= 8056603 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8056603 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 = 0.2369481442D-01 E2= -0.5364305643D-01 alpha-beta T2 = 0.1697708832D+00 E2= -0.3696388569D+00 beta-beta T2 = 0.2369481442D-01 E2= -0.5364305643D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40576407062D+03 E(PMP2)= -0.40624099559D+03 ANorm= 0.1103249977D+01 E2 = -0.4769249697D+00 EUMP2 = -0.40624099558534D+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= 4.84D-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 0.045079833 0.000000000 0.000000000 2 6 -0.000001690 0.000000000 0.000000000 3 6 0.000004505 0.000000000 0.000000000 4 14 -0.028586183 0.000000000 0.000000000 5 1 -0.009059891 0.000000000 -0.000748035 6 1 -0.009059891 0.000647818 0.000374018 7 1 -0.009059891 -0.000647818 0.000374018 8 1 0.003561069 0.000000000 -0.000188065 9 1 0.003561069 -0.000162869 0.000094032 10 1 0.003561069 0.000162869 0.000094032 ------------------------------------------------------------------- Cartesian Forces: Max 0.045079833 RMS 0.010223233 ------------------------------------------------------------------------ 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 -0.000002( 2) 1 0.000000( 11) 3 C 2 0.000005( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.055766( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002401( 5) 2 -0.024592( 14) 1 0.000000( 22) 0 6 H 5 -0.002401( 6) 2 -0.024592( 15) 1 0.000000( 23) 0 7 H 5 -0.002401( 7) 2 -0.024592( 16) 1 0.000000( 24) 0 8 H 2 -0.001088( 8) 3 -0.007019( 17) 1 0.000000( 25) 0 9 H 2 -0.001088( 9) 3 -0.007019( 18) 1 0.000000( 26) 0 10 H 2 -0.001088( 10) 3 -0.007019( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.055765856 RMS 0.013733947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 7 10 11 12 14 Trust test= 8.73D-01 RLast= 3.56D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.95243 R4 -0.73887 0.71238 R5 0.01586 0.00775 0.13218 R6 -0.00105 0.00392 0.00000 0.52725 A6 -0.01017 0.01214 0.00000 0.00000 1.47328 R9 0.02659 -0.00714 0.00000 0.00000 0.00000 A9 0.10839 0.00396 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.08385 1.580961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.02134. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.97746 0.00000 0.00000 0.00003 0.00003 2.97749 R4 5.36821 0.00000 0.00001 0.00003 0.00004 5.36825 R5 11.33836 -0.05577 0.00000 0.00000 0.00000 11.33836 R6 2.80479 -0.00720 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07378 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00326 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.02106 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-1.037704D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 1.5756 -DE/DX = 0. ! ! R4 2.8407 -DE/DX = 0. ! ! R5 6. -DE/DX = -0.0558 ! ! R6 1.4842 -DE/DX = -0.0072 ! ! A6 110.0345 -DE/DX = -0.0738 ! ! R9 1.0937 -DE/DX = -0.0033 ! ! A9 110.7892 -DE/DX = -0.0211 ! ------------------------------------------------------------------------ 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 1.575605( 2) 1 90.000( 11) 4 3 C 2 2.840733( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 5.900000( 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 1.575605 0.000000 1.000000 4 6 2.840733 0.000000 1.000000 5 14 5.900000 0.000000 1.000000 6 1 6.408476 0.000000 -0.394413 7 1 6.408476 1.207597 1.697207 8 1 6.408476 -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 1.866154 1.575605 0.000000 4 C 3.011605 2.840733 1.265128 0.000000 5 Si 5.984146 5.900000 4.324395 3.059267 0.000000 6 H 6.420602 6.558426 5.030013 3.830558 1.484229 7 H 6.738499 6.558426 5.030013 3.830558 1.484229 8 H 6.738499 6.558426 5.030013 3.830558 1.484229 9 H 0.388827 1.093671 2.214018 3.386931 6.370762 10 H 1.794040 1.093671 2.214018 3.386931 6.370762 11 H 1.794040 1.093671 2.214018 3.386931 6.370762 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 6.806823 7.114075 7.114075 0.000000 10 H 7.114075 7.114075 6.806823 1.770961 0.000000 11 H 7.114075 6.806823 7.114075 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 -3.346287 2 6 0.000000 0.000000 -1.770682 3 6 0.000000 0.000000 -0.505554 4 14 0.000000 0.000000 2.553713 5 1 0.000000 1.394413 3.062188 6 1 -1.207597 -0.697207 3.062188 7 1 1.207597 -0.697207 3.062188 8 1 0.000000 1.022465 -3.734465 9 1 0.885481 -0.511232 -3.734465 10 1 -0.885481 -0.511232 -3.734465 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1685181 1.1685181 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 108.5510420554 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.601D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?A) (?B) (A1) (?A) (?A) (A1) (?B) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (?B) (?B) (A1) (?B) (?C) (A1) (?C) (?C) (A1) (E) (E) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (?A) (?B) (A1) (?A) (?A) (A1) (?B) (?A) (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) = -405.776639269 A.U. after 12 cycles Convg = 0.1005D-08 -V/T = 2.0027 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= 9242862 words. Actual scratch disk usage= 8064847 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8064847 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 = 0.2356816605D-01 E2= -0.5354785199D-01 alpha-beta T2 = 0.1669067264D+00 E2= -0.3681715450D+00 beta-beta T2 = 0.2356816605D-01 E2= -0.5354785199D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40577663927D+03 E(PMP2)= -0.40625190652D+03 ANorm= 0.1101836221D+01 E2 = -0.4752672489D+00 EUMP2 = -0.40625190651761D+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= 5.31D-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 0.045412895 0.000000000 0.000000000 2 6 -0.000354053 0.000000000 0.000000000 3 6 0.004120319 0.000000000 0.000000000 4 14 -0.032634099 0.000000000 0.000000000 5 1 -0.009028504 0.000000000 -0.000586146 6 1 -0.009028504 0.000507617 0.000293073 7 1 -0.009028504 -0.000507617 0.000293073 8 1 0.003513483 0.000000000 -0.000193858 9 1 0.003513483 -0.000167886 0.000096929 10 1 0.003513483 0.000167886 0.000096929 ------------------------------------------------------------------- Cartesian Forces: Max 0.045412895 RMS 0.010688213 ------------------------------------------------------------------------ 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 -0.000354( 2) 1 0.000000( 11) 3 C 2 0.004120( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.059720( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002542( 5) 2 -0.024354( 14) 1 0.000000( 22) 0 6 H 5 -0.002542( 6) 2 -0.024354( 15) 1 0.000000( 23) 0 7 H 5 -0.002542( 7) 2 -0.024354( 16) 1 0.000000( 24) 0 8 H 2 -0.001066( 8) 3 -0.006931( 17) 1 0.000000( 25) 0 9 H 2 -0.001066( 9) 3 -0.006931( 18) 1 0.000000( 26) 0 10 H 2 -0.001066( 10) 3 -0.006931( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059719610 RMS 0.014311061 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 0.95243 R4 -0.73887 0.71238 R5 0.01586 0.00775 0.13218 R6 -0.00105 0.00392 0.00000 0.52725 A6 -0.01017 0.01214 0.00000 0.00000 1.47328 R9 0.02659 -0.00714 0.00000 0.00000 0.00000 A9 0.10839 0.00396 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.08385 1.580961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06264310D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.97746 -0.00035 0.00000 0.02104 0.02104 2.99850 R4 5.36821 0.00412 0.00000 0.02760 0.02760 5.39581 R5 11.14938 -0.05972 0.00000 0.00000 0.00000 11.14938 R6 2.80479 -0.00763 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07306 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00320 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.02079 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.004120 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.027598 0.001800 NO RMS Displacement 0.013116 0.001200 NO Predicted change in Energy=-5.306825D-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 1.586737( 2) 1 90.000( 11) 4 3 C 2 2.855337( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 5.900000( 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 1.586737 0.000000 1.000000 4 6 2.855337 0.000000 1.000000 5 14 5.900000 0.000000 1.000000 6 1 6.408476 0.000000 -0.394413 7 1 6.408476 1.207597 1.697207 8 1 6.408476 -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 1.875562 1.586737 0.000000 4 C 3.025385 2.855337 1.268601 0.000000 5 Si 5.984146 5.900000 4.313263 3.044663 0.000000 6 H 6.420602 6.558426 5.019318 3.816960 1.484229 7 H 6.738499 6.558426 5.019318 3.816960 1.484229 8 H 6.738499 6.558426 5.019318 3.816960 1.484229 9 H 0.388827 1.093671 2.223898 3.400856 6.370762 10 H 1.794040 1.093671 2.223898 3.400856 6.370762 11 H 1.794040 1.093671 2.223898 3.400856 6.370762 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 6.806823 7.114075 7.114075 0.000000 10 H 7.114075 7.114075 6.806823 1.770961 0.000000 11 H 7.114075 6.806823 7.114075 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 -3.350351 2 6 0.000000 0.000000 -1.763614 3 6 0.000000 0.000000 -0.495014 4 14 0.000000 0.000000 2.549649 5 1 0.000000 1.394413 3.058125 6 1 -1.207597 -0.697207 3.058125 7 1 1.207597 -0.697207 3.058125 8 1 0.000000 1.022465 -3.738528 9 1 0.885481 -0.511232 -3.738528 10 1 -0.885481 -0.511232 -3.738528 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1703167 1.1703167 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 108.4691900223 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.641D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?C) (?C) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (?A) (?A) (?C) (?A) (A1) (?A) (?A) (A1) (?A) (?D) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?C) (?C) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?C) (?C) (?A) (?A) (?C) (?A) (A1) (?A) (?A) (A1) (?A) (?D) (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) = -405.776412414 A.U. after 10 cycles Convg = 0.5167D-08 -V/T = 2.0028 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= 9242862 words. Actual scratch disk usage= 8064805 words. JobTyp=2 Pass 1: I= 9 to 19. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 8064805 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 = 0.2364514819D-01 E2= -0.5357810974D-01 alpha-beta T2 = 0.1670852953D+00 E2= -0.3683935268D+00 beta-beta T2 = 0.2364514819D-01 E2= -0.5357810974D-01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40577641241D+03 E(PMP2)= -0.40625196216D+03 ANorm= 0.1101987110D+01 E2 = -0.4755497463D+00 EUMP2 = -0.40625196216009D+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= 2.59D-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 0.048272891 0.000000000 0.000000000 2 6 0.000337830 0.000000000 0.000000000 3 6 -0.000037886 0.000000000 0.000000000 4 14 -0.033187757 0.000000000 0.000000000 5 1 -0.009031242 0.000000000 -0.000563722 6 1 -0.009031242 0.000488198 0.000281861 7 1 -0.009031242 -0.000488198 0.000281861 8 1 0.003902883 0.000000000 -0.000225548 9 1 0.003902883 -0.000195330 0.000112774 10 1 0.003902883 0.000195330 0.000112774 ------------------------------------------------------------------- Cartesian Forces: Max 0.048272891 RMS 0.011140479 ------------------------------------------------------------------------ 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 0.000338( 2) 1 0.000000( 11) 3 C 2 -0.000038( 3) 1 0.000000( 12) 3 0.000000( 20) 0 4 Si 2 -0.060281( 4) 1 0.000000( 13) 3 0.000000( 21) 0 5 H 5 -0.002564( 5) 2 -0.024340( 14) 1 0.000000( 22) 0 6 H 5 -0.002564( 6) 2 -0.024340( 15) 1 0.000000( 23) 0 7 H 5 -0.002564( 7) 2 -0.024340( 16) 1 0.000000( 24) 0 8 H 2 -0.001174( 8) 3 -0.007707( 17) 1 0.000000( 25) 0 9 H 2 -0.001174( 9) 3 -0.007707( 18) 1 0.000000( 26) 0 10 H 2 -0.001174( 10) 3 -0.007707( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.060281482 RMS 0.014418669 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= 3.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R3 R4 R5 R6 A6 R3 0.94657 R4 -0.74236 0.71331 R5 0.01599 0.00791 0.13218 R6 -0.00123 0.00369 0.00000 0.52725 A6 -0.01161 0.01026 0.00000 0.00000 1.47328 R9 0.02627 -0.00756 0.00000 0.00000 0.00000 A9 0.10784 0.00325 0.00000 0.00000 0.00000 R9 A9 R9 1.03176 A9 0.00000 1.97823 Eigenvalues --- 0.07847 1.581411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.56924105D-07. Quartic linear search produced a step of 0.06254. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.99850 0.00034 0.00132 0.00046 0.00177 3.00027 R4 5.39581 -0.00004 0.00173 0.00006 0.00179 5.39760 R5 11.14938 -0.06028 0.00000 0.00000 0.00000 11.14938 R6 2.80479 -0.00769 0.00000 0.00000 0.00000 2.80479 A6 1.92046 -0.07302 0.00000 0.00000 0.00000 1.92046 R9 2.06674 -0.00352 0.00000 0.00000 0.00000 2.06674 A9 1.93364 -0.02312 0.00000 0.00000 0.00000 1.93364 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.001791 0.001800 YES RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-2.744360D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 1.5867 -DE/DX = 0.0003 ! ! R4 2.8553 -DE/DX = 0. ! ! R5 5.9 -DE/DX = -0.0603 ! ! R6 1.4842 -DE/DX = -0.0077 ! ! A6 110.0345 -DE/DX = -0.073 ! ! R9 1.0937 -DE/DX = -0.0035 ! ! A9 110.7892 -DE/DX = -0.0231 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 EIGENVALUES -- -406.24100-406.25196 R3 1.57560 1.58674 R4 2.84073 2.85534 R5 6.00000 5.90000 R6 1.48423 1.48423 A6 110.03450 110.03450 R9 1.09367 1.09367 A9 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 1.586737( 2) 1 90.000( 11) 4 3 C 2 2.855337( 3) 1 90.000( 12) 3 0.000( 20) 0 5 4 Si 2 5.900000( 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 1.586737 0.000000 1.000000 4 6 2.855337 0.000000 1.000000 5 14 5.900000 0.000000 1.000000 6 1 6.408476 0.000000 -0.394413 7 1 6.408476 1.207597 1.697207 8 1 6.408476 -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 1.875562 1.586737 0.000000 4 C 3.025385 2.855337 1.268601 0.000000 5 Si 5.984146 5.900000 4.313263 3.044663 0.000000 6 H 6.420602 6.558426 5.019318 3.816960 1.484229 7 H 6.738499 6.558426 5.019318 3.816960 1.484229 8 H 6.738499 6.558426 5.019318 3.816960 1.484229 9 H 0.388827 1.093671 2.223898 3.400856 6.370762 10 H 1.794040 1.093671 2.223898 3.400856 6.370762 11 H 1.794040 1.093671 2.223898 3.400856 6.370762 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 6.806823 7.114075 7.114075 0.000000 10 H 7.114075 7.114075 6.806823 1.770961 0.000000 11 H 7.114075 6.806823 7.114075 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 -3.350351 2 6 0.000000 0.000000 -1.763614 3 6 0.000000 0.000000 -0.495014 4 14 0.000000 0.000000 2.549649 5 1 0.000000 1.394413 3.058125 6 1 -1.207597 -0.697207 3.058125 7 1 1.207597 -0.697207 3.058125 8 1 0.000000 1.022465 -3.738528 9 1 0.885481 -0.511232 -3.738528 10 1 -0.885481 -0.511232 -3.738528 ---------------------------------------------------------- Rotational constants (GHZ): 55.9069057 1.1703167 1.1703167 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 108.4691900223 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?C) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?C) (A1) (?B) (?C) (?A) (?A) (?A) (?C) (A1) (?A) (?A) (A1) (?D) (?A) (A1) (A1) (A1) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (?A) (?A) (?B) (?B) (A1) (E) (E) Virtual (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (?B) (?B) (?C) (?B) (?B) (?B) (A1) (?B) (?B) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (A1) (A1) (?B) (?B) (A1) (?B) (?C) (A1) (?B) (?C) (?A) (?A) (?A) (?C) (A1) (?A) (?A) (A1) (?D) (?A) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.88157 -11.23561 -11.20804 -11.19725 -6.23168 Alpha occ. eigenvalues -- -4.33763 -4.33660 -4.33660 -0.97799 -0.88729 Alpha occ. eigenvalues -- -0.76271 -0.57651 -0.55355 -0.55355 -0.54095 Alpha occ. eigenvalues -- -0.54095 -0.38684 -0.31439 -0.31439 Alpha virt. eigenvalues -- -0.00577 0.13775 0.13775 0.19937 0.26483 Alpha virt. eigenvalues -- 0.26714 0.26714 0.27279 0.34501 0.34501 Alpha virt. eigenvalues -- 0.36434 0.36434 0.38482 0.41596 0.61831 Alpha virt. eigenvalues -- 0.69968 0.72698 0.72698 0.78080 0.78080 Alpha virt. eigenvalues -- 0.81649 0.81649 0.86417 0.89307 0.89307 Alpha virt. eigenvalues -- 0.99222 1.02830 1.02830 1.06461 1.16377 Alpha virt. eigenvalues -- 1.16377 1.19429 1.26023 1.29862 1.37692 Alpha virt. eigenvalues -- 1.37692 1.59456 1.73612 1.73612 1.75746 Alpha virt. eigenvalues -- 1.90076 1.90076 2.16636 2.16636 2.27836 Alpha virt. eigenvalues -- 2.27836 2.32056 2.57852 2.57852 2.78599 Alpha virt. eigenvalues -- 2.97804 2.97804 3.15674 3.54399 4.46462 Alpha virt. eigenvalues -- 4.55604 4.97270 Beta occ. eigenvalues -- -68.88157 -11.23561 -11.20804 -11.19725 -6.23168 Beta occ. eigenvalues -- -4.33763 -4.33660 -4.33660 -0.97799 -0.88729 Beta occ. eigenvalues -- -0.76271 -0.57651 -0.55355 -0.55355 -0.54095 Beta occ. eigenvalues -- -0.54095 -0.38684 -0.31439 -0.31439 Beta virt. eigenvalues -- -0.00577 0.13775 0.13775 0.19937 0.26483 Beta virt. eigenvalues -- 0.26714 0.26714 0.27279 0.34501 0.34501 Beta virt. eigenvalues -- 0.36434 0.36434 0.38482 0.41596 0.61831 Beta virt. eigenvalues -- 0.69968 0.72698 0.72698 0.78080 0.78080 Beta virt. eigenvalues -- 0.81649 0.81649 0.86417 0.89307 0.89307 Beta virt. eigenvalues -- 0.99222 1.02830 1.02830 1.06461 1.16377 Beta virt. eigenvalues -- 1.16377 1.19429 1.26023 1.29862 1.37692 Beta virt. eigenvalues -- 1.37692 1.59456 1.73612 1.73612 1.75746 Beta virt. eigenvalues -- 1.90076 1.90076 2.16636 2.16636 2.27836 Beta virt. eigenvalues -- 2.27836 2.32056 2.57852 2.57852 2.78599 Beta virt. eigenvalues -- 2.97804 2.97804 3.15674 3.54399 4.46462 Beta virt. eigenvalues -- 4.55604 4.97270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105286 0.291300 -0.076018 0.000904 0.000000 0.000000 2 C 0.291300 4.896575 1.072168 0.018517 -0.000088 -0.000088 3 C -0.076018 1.072168 5.185667 0.190335 -0.003159 -0.003159 4 Si 0.000904 0.018517 0.190335 11.969781 0.367390 0.367390 5 H 0.000000 -0.000088 -0.003159 0.367390 0.753316 -0.016929 6 H 0.000000 -0.000088 -0.003159 0.367390 -0.016929 0.753316 7 H 0.000000 -0.000088 -0.003159 0.367390 -0.016929 -0.016929 8 H 0.387063 -0.032930 -0.000446 -0.000015 0.000000 0.000000 9 H 0.387063 -0.032930 -0.000446 -0.000015 0.000000 0.000000 10 H 0.387063 -0.032930 -0.000446 -0.000015 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.387063 0.387063 0.387063 2 C -0.000088 -0.032930 -0.032930 -0.032930 3 C -0.003159 -0.000446 -0.000446 -0.000446 4 Si 0.367390 -0.000015 -0.000015 -0.000015 5 H -0.016929 0.000000 0.000000 0.000000 6 H -0.016929 0.000000 0.000000 0.000000 7 H 0.753316 0.000000 0.000000 0.000000 8 H 0.000000 0.519426 -0.029212 -0.029212 9 H 0.000000 -0.029212 0.519426 -0.029212 10 H 0.000000 -0.029212 -0.029212 0.519426 Total atomic charges: 1 1 C -0.482662 2 C -0.179503 3 C -0.361338 4 Si 0.718336 5 H -0.083602 6 H -0.083602 7 H -0.083602 8 H 0.185324 9 H 0.185324 10 H 0.185324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073311 2 C -0.179503 3 C -0.361338 4 Si 0.467531 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): = 982.1756 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 4.3771 Tot= 4.3771 Quadrupole moment (Debye-Ang): XX= -34.6329 YY= -34.6329 ZZ= -15.2247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.0543 ZZZ= 11.1708 XYY= 0.0000 XXY= 0.0543 XXZ= 0.3749 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3749 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -65.5422 YYYY= -65.5422 ZZZZ= -1107.1811 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.8414 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.8474 XXZZ= -223.7669 YYZZ= -223.7669 XXYZ= 3.8414 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.084691900223D+02 E-N=-1.176803891694D+03 KE= 4.046608260226D+02 Symmetry A' KE= 1.872589641690D+02 Symmetry A" KE= 1.507144884227D+01 1|1|GINC-UNK|Scan|UMP2-FC|6-31G(d)|C3H6Si1|PCUSER|13-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=1.58673662|R4=2.85533736|R5=5.9,s,1,-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=-405.7640706,-405 .7764124|MP2=-406.2409956,-406.2519622|PUHF=-405.7640706,-405.7764124| PMP2-0=-406.2409956,-406.2519622|S2=0.,0.|S2-1=0.,0.|S2A=0.,0.|RMSD=9. 469e-009,5.167e-009|PG=C03V [C3(C1C1C1Si1),3SGV(H2)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 1 days 21 hours 11 minutes 48.0 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94