Entering Gaussian System, Link 0=g94 Input=tran9.com Output=tran9.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2sih3/g94-20607.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 20608. 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 D.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: SGI-G94RevD.1 1-Feb-1996 16-Apr-1997 *************************************** %chk=tran9 %mem=100mb %nproc=4 This run will use up to 4 processors. ---------------------------------- # HF/6-31G* B3LYP OPT=ADDREDUNDANT ---------------------------------- 1/14=-1,18=120,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 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=2,28=1/1; 99/9=1/99; ------------------------------------ C4H2 - SiH3: transition state search ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 R2 C 2 R3 1 A3 C 3 R4 2 A4 1 D4 0 Si 4 R5 3 A5 2 D5 0 H 1 R6 2 A6 3 D6 0 H 5 R7 4 A7 3 D7 0 H 5 R8 4 A8 7 D8 0 H 5 R9 4 A9 7 D9 0 H 4 R10 3 A10 5 D10 0 Variables: R2 1.21435 R3 1.36328 R4 1.22209 R5 2.98472 R6 1.06644 R7 1.49232 R8 1.49228 R9 1.48823 R10 1.06657 A3 179.80003 A4 177.13216 A5 108.82641 A6 179.51892 A7 112.90485 A8 112.35276 A9 101.7367 A10 163.89461 D4 179.21431 D5 0.1329 D6 0.87729 D7 -117.75091 D8 -124.76521 D9 117.74544 D10 -179.8607 Adding R( 5, 4) Adding D( 1, 4, 5, 9) Adding A( 1, 4, 5) Adding A( 4, 5, 9) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2144 estimate D2E/DX2 ! ! R2 R(3,2) 1.3633 estimate D2E/DX2 ! ! R3 R(4,3) 1.2221 estimate D2E/DX2 ! ! R4 R(5,4) 2.9847 Frozen ! ! R5 R(6,1) 1.0664 estimate D2E/DX2 ! ! R6 R(7,5) 1.4923 estimate D2E/DX2 ! ! R7 R(8,5) 1.4923 estimate D2E/DX2 ! ! R8 R(9,5) 1.4882 estimate D2E/DX2 ! ! R9 R(10,4) 1.0666 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 179.8 estimate D2E/DX2 ! ! A3 L(2,3,4) 179.9607 estimate D2E/DX2 ! ! A4 L(2,3,4) 182.8676 estimate D2E/DX2 ! ! A5 A(3,4,5) 108.8264 estimate D2E/DX2 ! ! A6 L(2,1,6) 180.0074 estimate D2E/DX2 ! ! A7 L(2,1,6) 180.481 estimate D2E/DX2 ! ! A8 A(4,5,7) 112.9049 estimate D2E/DX2 ! ! A9 A(4,5,8) 112.3528 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.7411 estimate D2E/DX2 ! ! A11 A(4,5,9) 101.7367 Frozen ! ! A12 A(7,5,9) 109.9196 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.9143 estimate D2E/DX2 ! ! A14 A(3,4,10) 163.8946 estimate D2E/DX2 ! ! A15 A(5,4,10) 87.2789 estimate D2E/DX2 ! ! A16 A(1,4,5) 106.9448 Frozen ! ! D1 D(7,5,4,3) -117.7509 estimate D2E/DX2 ! ! D2 D(7,5,4,10) 62.2104 estimate D2E/DX2 ! ! D3 D(8,5,4,3) 117.4839 estimate D2E/DX2 ! ! D4 D(8,5,4,10) -62.5548 estimate D2E/DX2 ! ! D5 D(9,5,4,3) -0.0055 estimate D2E/DX2 ! ! D6 D(9,5,4,10) 179.9558 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 0. Frozen ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.214353 3 6 0.004758 0.000000 2.577621 4 6 -0.052120 0.000838 3.798391 5 14 -2.918740 0.033637 4.629026 6 1 0.008953 -0.000137 -1.066404 7 1 -3.284589 1.254548 5.405267 8 1 -3.300516 -1.186357 5.398932 9 1 -3.614973 0.041505 3.313723 10 1 0.195727 -0.001105 4.835761 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214353 0.000000 3 C 2.577626 1.363277 0.000000 4 C 3.798749 2.584564 1.222094 0.000000 5 Si 5.472482 4.492235 3.571587 2.984718 0.000000 6 H 1.066441 2.280774 3.644027 4.865178 6.403940 7 H 6.448204 5.470483 4.515449 3.821347 1.492321 8 H 6.438114 5.459995 4.504672 3.810937 1.492277 9 H 4.904132 4.180563 3.694052 3.595897 1.488228 10 H 4.839720 3.626693 2.266200 1.066568 3.121515 6 7 8 9 10 6 H 0.000000 7 H 7.369137 0.000000 8 H 7.359366 2.440966 0.000000 9 H 5.685076 2.440324 2.440210 0.000000 10 H 5.905119 3.743475 3.734394 4.103638 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 3.108855 -0.802147 0.000032 2 6 2.129069 -0.084740 -0.000019 3 6 1.031943 0.724481 -0.000131 4 6 0.013374 1.399782 -0.000367 5 14 -2.350446 -0.422551 -0.000218 6 1 3.974560 -1.424924 0.000112 7 1 -3.201123 -0.270493 -1.216872 8 1 -3.188912 -0.264366 1.224055 9 1 -1.700551 -1.761378 -0.000020 10 1 -0.677190 2.212609 -0.001319 ---------------------------------------------------------- Rotational constants (GHZ): 9.0532877 1.3288109 1.1749117 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3803011921 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.323D-04 Projected CNDO Guess. of initial guess= 0.7580 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(UB+HF-LYP) = -444.712296308 A.U. after 23 cycles Convg = 0.2835D-08 -V/T = 2.0058 S**2 = 0.7611 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12733 -10.22431 -10.21893 -10.21783 -10.21451 Alpha occ. eigenvalues -- -5.28053 -3.64233 -3.63724 -3.63716 -0.80662 Alpha occ. eigenvalues -- -0.74855 -0.63637 -0.54335 -0.53115 -0.51604 Alpha occ. eigenvalues -- -0.36338 -0.35729 -0.35017 -0.34855 -0.27769 Alpha occ. eigenvalues -- -0.26336 -0.19368 Alpha virt. eigenvalues -- -0.02968 -0.02757 0.04948 0.05849 0.09428 Alpha virt. eigenvalues -- 0.10643 0.11737 0.15782 0.15906 0.19150 Alpha virt. eigenvalues -- 0.23554 0.23677 0.26882 0.28706 0.40622 Alpha virt. eigenvalues -- 0.42390 0.45169 0.50238 0.51840 0.54851 Alpha virt. eigenvalues -- 0.54911 0.58563 0.58999 0.63896 0.66541 Alpha virt. eigenvalues -- 0.67630 0.68078 0.72012 0.73820 0.76917 Alpha virt. eigenvalues -- 0.78323 0.83938 0.93477 1.00965 1.02550 Alpha virt. eigenvalues -- 1.07328 1.12901 1.13252 1.19214 1.21451 Alpha virt. eigenvalues -- 1.32922 1.44856 1.45880 1.47197 1.55802 Alpha virt. eigenvalues -- 1.57361 1.58299 1.72193 1.75181 1.80082 Alpha virt. eigenvalues -- 1.84065 1.84721 2.00710 2.00797 2.23786 Alpha virt. eigenvalues -- 2.28056 2.34845 2.58286 2.89480 2.98806 Alpha virt. eigenvalues -- 2.99180 3.10071 3.55177 4.06304 4.19554 Alpha virt. eigenvalues -- 4.29847 5.28432 Beta occ. eigenvalues -- -66.12410 -10.22176 -10.21981 -10.21896 -10.21288 Beta occ. eigenvalues -- -5.27653 -3.63486 -3.63474 -3.63280 -0.80354 Beta occ. eigenvalues -- -0.74676 -0.63443 -0.54070 -0.51700 -0.51120 Beta occ. eigenvalues -- -0.35587 -0.35560 -0.34383 -0.34272 -0.26790 Beta occ. eigenvalues -- -0.26301 Beta virt. eigenvalues -- -0.09700 -0.02890 -0.01903 0.06053 0.07095 Beta virt. eigenvalues -- 0.10462 0.11057 0.12070 0.16015 0.16562 Beta virt. eigenvalues -- 0.19952 0.24259 0.24363 0.27175 0.30894 Beta virt. eigenvalues -- 0.40715 0.42531 0.45463 0.50315 0.52723 Beta virt. eigenvalues -- 0.55359 0.56586 0.60859 0.61449 0.65361 Beta virt. eigenvalues -- 0.67064 0.68267 0.68799 0.72398 0.74050 Beta virt. eigenvalues -- 0.77983 0.78390 0.84247 0.93631 1.01205 Beta virt. eigenvalues -- 1.03089 1.07548 1.13539 1.14118 1.19441 Beta virt. eigenvalues -- 1.21569 1.32976 1.45203 1.46233 1.47480 Beta virt. eigenvalues -- 1.55990 1.57573 1.58546 1.72330 1.75204 Beta virt. eigenvalues -- 1.80363 1.84266 1.84909 2.01054 2.01122 Beta virt. eigenvalues -- 2.23946 2.28100 2.35037 2.58375 2.90747 Beta virt. eigenvalues -- 2.98883 2.99505 3.10261 3.55329 4.06525 Beta virt. eigenvalues -- 4.19571 4.29993 5.28668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.624868 0.678825 -0.741245 -0.044017 0.001273 0.331019 2 C 0.678825 5.828877 -0.603855 -0.643148 0.010050 0.039080 3 C -0.741245 -0.603855 6.053897 0.781698 0.023332 0.003642 4 C -0.044017 -0.643148 0.781698 6.305033 0.009538 -0.000007 5 Si 0.001273 0.010050 0.023332 0.009538 12.763845 0.000009 6 H 0.331019 0.039080 0.003642 -0.000007 0.000009 0.396543 7 H 0.000000 -0.000014 -0.000229 -0.000659 0.356941 0.000000 8 H 0.000000 -0.000014 -0.000238 -0.000691 0.357125 0.000000 9 H -0.000030 -0.000243 -0.000313 -0.001670 0.367886 0.000000 10 H 0.000007 0.003409 0.017479 0.338830 -0.026176 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000030 0.000007 2 C -0.000014 -0.000014 -0.000243 0.003409 3 C -0.000229 -0.000238 -0.000313 0.017479 4 C -0.000659 -0.000691 -0.001670 0.338830 5 Si 0.356941 0.357125 0.367886 -0.026176 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728392 -0.015142 -0.014918 0.000261 8 H -0.015142 0.728196 -0.014912 0.000264 9 H -0.014918 -0.014912 0.712721 0.000077 10 H 0.000261 0.000264 0.000077 0.431179 Total atomic charges: 1 1 C -0.850700 2 C 0.687032 3 C 0.465831 4 C -0.744907 5 Si 0.136177 6 H 0.229713 7 H -0.054632 8 H -0.054587 9 H -0.048597 10 H 0.234669 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.620986 2 C 0.687032 3 C 0.465831 4 C -0.510238 5 Si -0.021638 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 0.158997 -0.014204 -0.011399 -0.000296 0.000923 0.001204 2 C -0.014204 -0.080425 0.002668 0.005266 0.004528 -0.001911 3 C -0.011399 0.002668 0.224280 0.006470 -0.007134 -0.000205 4 C -0.000296 0.005266 0.006470 -0.119601 -0.036152 -0.000004 5 Si 0.000923 0.004528 -0.007134 -0.036152 0.961362 0.000003 6 H 0.001204 -0.001911 -0.000205 -0.000004 0.000003 -0.004451 7 H 0.000000 -0.000005 0.000059 0.000143 -0.019444 0.000000 8 H 0.000000 -0.000005 0.000060 0.000150 -0.019227 0.000000 9 H -0.000040 -0.000182 0.000348 0.000842 -0.010081 0.000000 10 H -0.000014 -0.000468 -0.006120 0.012027 -0.021636 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000014 2 C -0.000005 -0.000005 -0.000182 -0.000468 3 C 0.000059 0.000060 0.000348 -0.006120 4 C 0.000143 0.000150 0.000842 0.012027 5 Si -0.019444 -0.019227 -0.010081 -0.021636 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022305 0.003747 0.002620 0.000212 8 H 0.003747 0.021905 0.002611 0.000214 9 H 0.002620 0.002611 0.001905 0.000078 10 H 0.000212 0.000214 0.000078 0.022427 Total atomic spin densities: 1 1 C 0.135170 2 C -0.084737 3 C 0.209027 4 C -0.131154 5 Si 0.853144 6 H -0.005363 7 H 0.009636 8 H 0.009455 9 H -0.001899 10 H 0.006721 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012362 2 C -0.016038 3 C 0.019108 4 C -0.001317 5 Si 0.550530 6 H -0.002291 7 H 0.007614 8 H 0.007538 9 H 0.002919 10 H 0.007517 Electronic spatial extent (au): = 947.3491 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8697 Y= 0.3530 Z= -0.0018 Tot= 0.9386 Quadrupole moment (Debye-Ang): XX= -33.1305 YY= -34.5188 ZZ= -39.6497 XY= -6.1189 XZ= 0.0037 YZ= -0.0014 Octapole moment (Debye-Ang**2): XXX= 48.6401 YYY= 8.2624 ZZZ= -0.0101 XYY= 4.7048 XXY= -15.1525 XXZ= 0.0019 XZZ= 2.0047 YZZ= -0.0556 YYZ= -0.0085 XYZ= -0.0008 Hexadecapole moment (Debye-Ang**3): XXXX= -1012.1442 YYYY= -184.6490 ZZZZ= -65.7921 XXXY= -94.9737 XXXZ= -0.0301 YYYX= -29.6852 YYYZ= -0.0157 ZZZX= 0.0259 ZZZY= 0.0090 XXYY= -196.5759 XXZZ= -213.7178 YYZZ= -46.6935 XXYZ= -0.0089 YYXZ= 0.0086 ZZXY= -1.6305 N-N= 1.503803011921D+02 E-N=-1.348727343316D+03 KE= 4.421509201108D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198038 -0.000000529 -0.000110900 2 6 0.000129415 -0.000009499 0.000266328 3 6 -0.000166114 -0.000000485 -0.000434855 4 6 0.000235608 0.000030531 0.000307566 5 14 -0.000277454 -0.000002972 0.000126233 6 1 -0.000005564 0.000001306 0.000000009 7 1 -0.000038916 -0.000005539 0.000016194 8 1 -0.000037324 0.000007248 0.000015906 9 1 0.000330383 0.000000616 -0.000173741 10 1 0.000028005 -0.000020679 -0.000012741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434855 RMS 0.000157501 Internal Forces: Max 0.000814855 RMS 0.000236176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.04401 0.07397 0.13576 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17204 Eigenvalues --- 0.17206 0.17391 0.23627 0.25000 0.25000 Eigenvalues --- 0.37667 0.37684 0.52291 0.94460 0.97929 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17523532D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00159997 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000663 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000107 TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29479 0.00011 0.00000 0.00011 0.00011 2.29490 R2 2.57622 -0.00016 0.00000 -0.00031 -0.00031 2.57591 R3 2.30942 0.00027 0.00000 0.00029 0.00029 2.30971 R4 5.64030 0.00002 0.00000 0.00000 0.00000 5.64030 R5 2.01528 0.00000 0.00000 0.00000 0.00000 2.01528 R6 2.82008 0.00001 0.00000 0.00008 0.00008 2.82015 R7 2.82000 0.00001 0.00000 0.00007 0.00007 2.82006 R8 2.81234 0.00000 0.00000 0.00000 0.00000 2.81234 R9 2.01552 -0.00001 0.00000 -0.00001 -0.00001 2.01551 A1 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14153 A2 3.13810 0.00026 0.00000 0.00038 0.00038 3.13848 A3 3.14091 0.00001 0.00000 -0.00003 -0.00003 3.14088 A4 3.19164 0.00022 0.00000 -0.00057 -0.00057 3.19107 A5 1.89938 -0.00041 0.00000 -0.00026 -0.00028 1.89910 A6 3.14172 0.00000 0.00000 -0.00002 -0.00002 3.14171 A7 3.14999 -0.00001 0.00000 -0.00005 -0.00005 3.14994 A8 1.97056 0.00018 0.00000 0.00045 0.00045 1.97101 A9 1.96093 0.00017 0.00000 0.00035 0.00035 1.96128 A10 1.91534 -0.00005 0.00000 -0.00038 -0.00038 1.91496 A11 1.77564 -0.00081 0.00000 0.00000 0.00000 1.77564 A12 1.91846 0.00024 0.00000 -0.00012 -0.00012 1.91834 A13 1.91837 0.00024 0.00000 -0.00030 -0.00030 1.91807 A14 2.86050 0.00018 0.00000 -0.00005 -0.00007 2.86043 A15 1.52330 0.00023 0.00000 0.00032 0.00030 1.52361 A16 1.86654 -0.00064 0.00000 0.00000 0.00000 1.86653 D1 -2.05514 0.00010 0.00000 -0.00013 -0.00013 -2.05527 D2 1.08578 0.00012 0.00000 0.00583 0.00583 1.09161 D3 2.05048 -0.00012 0.00000 -0.00026 -0.00026 2.05022 D4 -1.09179 -0.00010 0.00000 0.00570 0.00570 -1.08608 D5 -0.00010 -0.00001 0.00000 -0.00007 -0.00007 -0.00017 D6 3.14082 0.00001 0.00000 0.00589 0.00589 3.14671 D7 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006777 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-3.093678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.189416 -0.013672 -2.982273 2 6 1.189534 -0.013087 -1.767862 3 6 1.193912 -0.012341 -0.404754 4 6 1.137389 -0.010797 0.816184 5 14 -1.729236 0.020451 1.646862 6 1 1.198213 -0.014306 -4.048677 7 1 -2.096541 1.241298 2.422593 8 1 -2.110710 -1.199356 2.417283 9 1 -2.425501 0.027115 0.331570 10 1 1.385497 -0.018282 1.853458 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214411 0.000000 3 C 2.577523 1.363115 0.000000 4 C 3.798814 2.584573 1.222246 0.000000 5 Si 5.472530 4.492291 3.571414 2.984718 0.000000 6 H 1.066440 2.280832 3.643926 4.865242 6.403931 7 H 6.448646 5.470986 4.515815 3.821858 1.492361 8 H 6.438313 5.460246 4.504823 3.811343 1.492314 9 H 4.904166 4.180635 3.693763 3.595897 1.488228 10 H 4.839707 3.626622 2.266332 1.066561 3.121818 6 7 8 9 10 6 H 0.000000 7 H 7.369483 0.000000 8 H 7.359480 2.440702 0.000000 9 H 5.685031 2.440253 2.439985 0.000000 10 H 5.905107 3.746338 3.733135 4.103890 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 3.108904 -0.802129 0.000309 2 6 2.129128 -0.084611 -0.000037 3 6 1.031891 0.724187 -0.000561 4 6 0.013381 1.399853 -0.001230 5 14 -2.350440 -0.422477 -0.000219 6 1 3.974529 -1.425016 0.000633 7 1 -3.201581 -0.271430 -1.216724 8 1 -3.189134 -0.264238 1.223935 9 1 -1.700547 -1.761305 0.000651 10 1 -0.676925 2.212875 0.003682 ---------------------------------------------------------- Rotational constants (GHZ): 9.0539452 1.3287841 1.1748983 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3789342675 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.320D-04 Initial guess read from the read-write file: of initial guess= 0.7611 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UB+HF-LYP) = -444.712296058 A.U. after 13 cycles Convg = 0.5411D-08 -V/T = 2.0058 S**2 = 0.7611 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188651 0.000004667 -0.000015917 2 6 0.000071114 0.000051561 0.000044124 3 6 -0.000109427 0.000002181 -0.000027476 4 6 0.000210436 -0.000171714 0.000020138 5 14 -0.000310692 0.000013240 0.000150872 6 1 0.000000886 -0.000006659 -0.000001105 7 1 -0.000023867 -0.000006864 0.000004129 8 1 -0.000017566 0.000001635 0.000011975 9 1 0.000339851 0.000005345 -0.000184228 10 1 0.000027917 0.000106607 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339851 RMS 0.000117566 Internal Forces: Max 0.000833936 RMS 0.000233236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test=-8.09D-01 RLast= 1.01D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01206 0.04927 0.07277 0.10390 0.13590 Eigenvalues --- 0.16000 0.16000 0.16001 0.16041 0.17184 Eigenvalues --- 0.17208 0.17392 0.20347 0.24289 0.25322 Eigenvalues --- 0.37668 0.37684 0.49492 0.87792 0.97562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.20938030D-07. Quartic linear search produced a step of -0.64455. Iteration 1 RMS(Cart)= 0.00146222 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000036 TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29490 0.00001 -0.00007 0.00019 0.00012 2.29502 R2 2.57591 -0.00003 0.00020 -0.00052 -0.00033 2.57559 R3 2.30971 -0.00001 -0.00019 0.00047 0.00029 2.31000 R4 5.64030 0.00001 0.00000 0.00000 0.00000 5.64030 R5 2.01528 0.00000 0.00000 0.00000 0.00000 2.01528 R6 2.82015 0.00000 -0.00005 0.00013 0.00008 2.82023 R7 2.82006 0.00001 -0.00004 0.00013 0.00009 2.82015 R8 2.81234 0.00000 0.00000 0.00001 0.00001 2.81235 R9 2.01551 0.00000 0.00001 -0.00002 -0.00001 2.01550 A1 3.14153 0.00004 0.00004 0.00002 0.00007 3.14159 A2 3.13848 0.00021 -0.00024 0.00068 0.00044 3.13892 A3 3.14088 -0.00006 0.00002 0.00002 0.00004 3.14091 A4 3.19107 0.00027 0.00037 -0.00106 -0.00070 3.19037 A5 1.89910 -0.00040 0.00018 -0.00051 -0.00033 1.89877 A6 3.14171 0.00001 0.00001 0.00000 0.00001 3.14172 A7 3.14994 0.00001 0.00003 -0.00007 -0.00004 3.14990 A8 1.97101 0.00016 -0.00029 0.00077 0.00048 1.97149 A9 1.96128 0.00015 -0.00023 0.00072 0.00049 1.96177 A10 1.91496 -0.00002 0.00025 -0.00070 -0.00045 1.91451 A11 1.77564 -0.00083 0.00000 0.00000 0.00000 1.77564 A12 1.91834 0.00024 0.00008 -0.00045 -0.00037 1.91797 A13 1.91807 0.00027 0.00019 -0.00033 -0.00014 1.91793 A14 2.86043 0.00017 0.00005 -0.00010 -0.00005 2.86037 A15 1.52361 0.00023 -0.00019 0.00063 0.00043 1.52404 A16 1.86653 -0.00065 0.00000 0.00000 0.00000 1.86654 D1 -2.05527 0.00017 0.00009 0.00020 0.00028 -2.05499 D2 1.09161 0.00005 -0.00376 -0.00136 -0.00512 1.08649 D3 2.05022 -0.00006 0.00017 -0.00004 0.00012 2.05034 D4 -1.08608 -0.00018 -0.00368 -0.00160 -0.00528 -1.09136 D5 -0.00017 0.00003 0.00005 0.00002 0.00007 -0.00010 D6 3.14671 -0.00009 -0.00380 -0.00154 -0.00534 3.14138 D7 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006071 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-6.692228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.189421 -0.014140 -2.982322 2 6 1.189651 -0.014083 -1.767850 3 6 1.193556 -0.014019 -0.404914 4 6 1.137452 -0.013130 0.816195 5 14 -1.729138 0.019546 1.646940 6 1 1.198081 -0.014325 -4.048727 7 1 -2.096396 1.240179 2.423112 8 1 -2.112054 -1.200148 2.416915 9 1 -2.425424 0.027315 0.331659 10 1 1.386091 -0.015613 1.853360 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214472 0.000000 3 C 2.577412 1.362942 0.000000 4 C 3.798873 2.584573 1.222398 0.000000 5 Si 5.472585 4.492355 3.571186 2.984718 0.000000 6 H 1.066440 2.280892 3.643816 4.865300 6.403935 7 H 6.448925 5.471329 4.516030 3.822399 1.492403 8 H 6.438798 5.460794 4.505183 3.811903 1.492361 9 H 4.904213 4.180720 3.693408 3.595900 1.488233 10 H 4.839681 3.626535 2.266467 1.066555 3.122259 6 7 8 9 10 6 H 0.000000 7 H 7.369672 0.000000 8 H 7.359871 2.440385 0.000000 9 H 5.685007 2.439974 2.439909 0.000000 10 H 5.905081 3.745577 3.736005 4.104274 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 3.108962 -0.802103 0.000065 2 6 2.129194 -0.084471 -0.000028 3 6 1.031807 0.723831 -0.000175 4 6 0.013401 1.399927 -0.000454 5 14 -2.350434 -0.422386 -0.000216 6 1 3.974513 -1.425092 0.000181 7 1 -3.201893 -0.271503 -1.216571 8 1 -3.189635 -0.265135 1.223775 9 1 -1.700548 -1.761224 0.000052 10 1 -0.676551 2.213257 -0.000856 ---------------------------------------------------------- Rotational constants (GHZ): 9.0547927 1.3287545 1.1748851 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3776443210 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.316D-04 Initial guess read from the read-write file: of initial guess= 0.7611 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UB+HF-LYP) = -444.712296640 A.U. after 13 cycles Convg = 0.5063D-08 -V/T = 2.0058 S**2 = 0.7611 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177270 0.000000245 0.000083561 2 6 0.000000262 -0.000004125 -0.000192704 3 6 -0.000040304 -0.000000160 0.000388980 4 6 0.000188154 0.000011717 -0.000265728 5 14 -0.000352052 0.000001285 0.000178855 6 1 0.000008262 0.000000586 -0.000002055 7 1 -0.000000245 -0.000001198 -0.000000161 8 1 0.000000333 0.000001671 -0.000002160 9 1 0.000352155 -0.000001351 -0.000195399 10 1 0.000020704 -0.000008669 0.000006811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388980 RMS 0.000147580 Internal Forces: Max 0.000857160 RMS 0.000242121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 8.71D-01 RLast= 9.20D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01260 0.04980 0.07078 0.08989 0.13593 Eigenvalues --- 0.16000 0.16000 0.16025 0.16133 0.17191 Eigenvalues --- 0.17208 0.17401 0.19922 0.24720 0.25339 Eigenvalues --- 0.37682 0.37687 0.53510 0.97519 1.15329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.91698961D-08. Quartic linear search produced a step of -0.11333. Iteration 1 RMS(Cart)= 0.00014458 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000010 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29502 -0.00008 -0.00001 -0.00005 -0.00007 2.29495 R2 2.57559 0.00011 0.00004 0.00012 0.00015 2.57574 R3 2.31000 -0.00029 -0.00003 -0.00020 -0.00023 2.30977 R4 5.64030 0.00000 0.00000 0.00000 0.00000 5.64030 R5 2.01528 0.00000 0.00000 0.00000 0.00000 2.01528 R6 2.82023 0.00000 -0.00001 0.00000 -0.00001 2.82023 R7 2.82015 0.00000 -0.00001 0.00000 -0.00001 2.82014 R8 2.81235 0.00001 0.00000 0.00004 0.00004 2.81239 R9 2.01550 0.00001 0.00000 0.00002 0.00002 2.01552 A1 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 A2 3.13892 0.00015 -0.00005 -0.00002 -0.00007 3.13885 A3 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 A4 3.19037 0.00033 0.00008 -0.00020 -0.00012 3.19025 A5 1.89877 -0.00039 0.00004 -0.00014 -0.00010 1.89867 A6 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A7 3.14990 0.00002 0.00000 0.00009 0.00010 3.15000 A8 1.97149 0.00013 -0.00005 0.00009 0.00004 1.97153 A9 1.96177 0.00012 -0.00006 0.00006 0.00001 1.96177 A10 1.91451 0.00002 0.00005 -0.00006 0.00000 1.91451 A11 1.77564 -0.00086 0.00000 0.00000 0.00000 1.77564 A12 1.91797 0.00028 0.00004 -0.00005 -0.00001 1.91796 A13 1.91793 0.00028 0.00002 -0.00005 -0.00004 1.91790 A14 2.86037 0.00018 0.00001 -0.00005 -0.00004 2.86033 A15 1.52404 0.00021 -0.00005 0.00019 0.00014 1.52418 A16 1.86654 -0.00066 0.00000 0.00000 0.00000 1.86654 D1 -2.05499 0.00011 -0.00003 0.00001 -0.00002 -2.05501 D2 1.08649 0.00012 0.00058 -0.00022 0.00036 1.08685 D3 2.05034 -0.00012 -0.00001 -0.00003 -0.00005 2.05030 D4 -1.09136 -0.00011 0.00060 -0.00026 0.00034 -1.09103 D5 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 D6 3.14138 0.00001 0.00060 -0.00023 0.00038 3.14175 D7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.428302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2145 -DE/DX = -0.0001 ! ! R2 R(3,2) 1.3629 -DE/DX = 0.0001 ! ! R3 R(4,3) 1.2224 -DE/DX = -0.0003 ! ! R4 R(5,4) 2.9847 -DE/DX = 0. ! ! R5 R(6,1) 1.0664 -DE/DX = 0. ! ! R6 R(7,5) 1.4924 -DE/DX = 0. ! ! R7 R(8,5) 1.4924 -DE/DX = 0. ! ! R8 R(9,5) 1.4882 -DE/DX = 0. ! ! R9 R(10,4) 1.0666 -DE/DX = 0. ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 179.8467 -DE/DX = 0.0001 ! ! A3 L(2,3,4) 179.961 -DE/DX = 0. ! ! A4 L(2,3,4) 182.7947 -DE/DX = 0.0003 ! ! A5 A(3,4,5) 108.7916 -DE/DX = -0.0004 ! ! A6 L(2,1,6) 180.0073 -DE/DX = 0. ! ! A7 L(2,1,6) 180.4761 -DE/DX = 0. ! ! A8 A(4,5,7) 112.9579 -DE/DX = 0.0001 ! ! A9 A(4,5,8) 112.401 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6933 -DE/DX = 0. ! ! A11 A(4,5,9) 101.7367 -DE/DX = -0.0009 ! ! A12 A(7,5,9) 109.8914 -DE/DX = 0.0003 ! ! A13 A(8,5,9) 109.8894 -DE/DX = 0.0003 ! ! A14 A(3,4,10) 163.8874 -DE/DX = 0.0002 ! ! A15 A(5,4,10) 87.321 -DE/DX = 0.0002 ! ! A16 A(1,4,5) 106.9447 -DE/DX = -0.0007 ! ! D1 D(7,5,4,3) -117.7422 -DE/DX = 0.0001 ! ! D2 D(7,5,4,10) 62.2513 -DE/DX = 0.0001 ! ! D3 D(8,5,4,3) 117.476 -DE/DX = -0.0001 ! ! D4 D(8,5,4,10) -62.5304 -DE/DX = -0.0001 ! ! D5 D(9,5,4,3) -0.0058 -DE/DX = 0. ! ! D6 D(9,5,4,10) 179.9878 -DE/DX = 0. ! ! D7 D(1,4,5,9) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.189355 -0.013648 -2.982325 2 6 1.189585 -0.013591 -1.767853 3 6 1.193490 -0.013527 -0.404917 4 6 1.137386 -0.012637 0.816192 5 14 -1.729204 0.020039 1.646937 6 1 1.198015 -0.013833 -4.048730 7 1 -2.096462 1.240672 2.423109 8 1 -2.112120 -1.199655 2.416912 9 1 -2.425490 0.027808 0.331656 10 1 1.386025 -0.015121 1.853357 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214472 0.000000 3 C 2.577412 1.362942 0.000000 4 C 3.798873 2.584573 1.222398 0.000000 5 Si 5.472585 4.492355 3.571186 2.984718 0.000000 6 H 1.066440 2.280892 3.643816 4.865300 6.403935 7 H 6.448925 5.471329 4.516030 3.822399 1.492403 8 H 6.438798 5.460794 4.505183 3.811903 1.492361 9 H 4.904213 4.180720 3.693408 3.595900 1.488233 10 H 4.839681 3.626535 2.266467 1.066555 3.122259 6 7 8 9 10 6 H 0.000000 7 H 7.369672 0.000000 8 H 7.359871 2.440385 0.000000 9 H 5.685007 2.439974 2.439909 0.000000 10 H 5.905081 3.745577 3.736005 4.104274 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 3.108962 -0.802103 0.000065 2 6 2.129194 -0.084471 -0.000028 3 6 1.031807 0.723831 -0.000175 4 6 0.013401 1.399927 -0.000454 5 14 -2.350434 -0.422386 -0.000216 6 1 3.974513 -1.425092 0.000181 7 1 -3.201893 -0.271503 -1.216571 8 1 -3.189635 -0.265135 1.223775 9 1 -1.700548 -1.761224 0.000052 10 1 -0.676551 2.213257 -0.000856 ---------------------------------------------------------- Rotational constants (GHZ): 9.0547927 1.3287545 1.1748851 Isotopes: C-12,C-12,C-12,C-12,Si-28,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3776443210 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12733 -10.22438 -10.21896 -10.21793 -10.21457 Alpha occ. eigenvalues -- -5.28051 -3.64231 -3.63723 -3.63715 -0.80667 Alpha occ. eigenvalues -- -0.74854 -0.63647 -0.54337 -0.53113 -0.51608 Alpha occ. eigenvalues -- -0.36341 -0.35731 -0.35010 -0.34851 -0.27770 Alpha occ. eigenvalues -- -0.26333 -0.19374 Alpha virt. eigenvalues -- -0.02979 -0.02769 0.04949 0.05843 0.09445 Alpha virt. eigenvalues -- 0.10642 0.11731 0.15788 0.15903 0.19149 Alpha virt. eigenvalues -- 0.23557 0.23679 0.26888 0.28706 0.40614 Alpha virt. eigenvalues -- 0.42380 0.45162 0.50238 0.51834 0.54853 Alpha virt. eigenvalues -- 0.54912 0.58563 0.58989 0.63898 0.66534 Alpha virt. eigenvalues -- 0.67633 0.68073 0.72011 0.73822 0.76929 Alpha virt. eigenvalues -- 0.78320 0.83946 0.93481 1.00962 1.02544 Alpha virt. eigenvalues -- 1.07361 1.12897 1.13256 1.19313 1.21469 Alpha virt. eigenvalues -- 1.32909 1.44807 1.45875 1.47147 1.55798 Alpha virt. eigenvalues -- 1.57368 1.58293 1.72231 1.75177 1.80080 Alpha virt. eigenvalues -- 1.84043 1.84692 2.00707 2.00795 2.23778 Alpha virt. eigenvalues -- 2.28033 2.34826 2.58256 2.89482 2.98812 Alpha virt. eigenvalues -- 2.99233 3.09998 3.55178 4.06314 4.19535 Alpha virt. eigenvalues -- 4.29872 5.28415 Beta occ. eigenvalues -- -66.12409 -10.22182 -10.21984 -10.21904 -10.21294 Beta occ. eigenvalues -- -5.27652 -3.63485 -3.63473 -3.63279 -0.80358 Beta occ. eigenvalues -- -0.74674 -0.63453 -0.54073 -0.51701 -0.51120 Beta occ. eigenvalues -- -0.35591 -0.35563 -0.34374 -0.34268 -0.26789 Beta occ. eigenvalues -- -0.26299 Beta virt. eigenvalues -- -0.09707 -0.02901 -0.01913 0.06055 0.07091 Beta virt. eigenvalues -- 0.10465 0.11063 0.12069 0.16011 0.16568 Beta virt. eigenvalues -- 0.19949 0.24262 0.24366 0.27182 0.30895 Beta virt. eigenvalues -- 0.40706 0.42521 0.45456 0.50315 0.52717 Beta virt. eigenvalues -- 0.55359 0.56586 0.60857 0.61440 0.65363 Beta virt. eigenvalues -- 0.67056 0.68270 0.68796 0.72395 0.74051 Beta virt. eigenvalues -- 0.77996 0.78387 0.84254 0.93634 1.01203 Beta virt. eigenvalues -- 1.03084 1.07579 1.13539 1.14124 1.19537 Beta virt. eigenvalues -- 1.21590 1.32963 1.45152 1.46229 1.47433 Beta virt. eigenvalues -- 1.55985 1.57580 1.58540 1.72368 1.75200 Beta virt. eigenvalues -- 1.80362 1.84244 1.84880 2.01051 2.01120 Beta virt. eigenvalues -- 2.23939 2.28077 2.35019 2.58344 2.90749 Beta virt. eigenvalues -- 2.98889 2.99559 3.10188 3.55330 4.06535 Beta virt. eigenvalues -- 4.19552 4.30019 5.28651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.629600 0.678811 -0.744573 -0.044303 0.001268 0.331031 2 C 0.678811 5.837398 -0.609913 -0.646567 0.010034 0.039094 3 C -0.744573 -0.609913 6.061997 0.781504 0.023284 0.003636 4 C -0.044303 -0.646567 0.781504 6.310213 0.009670 -0.000007 5 Si 0.001268 0.010034 0.023284 0.009670 12.763787 0.000009 6 H 0.331031 0.039094 0.003636 -0.000007 0.000009 0.396426 7 H 0.000000 -0.000014 -0.000229 -0.000656 0.356917 0.000000 8 H 0.000000 -0.000014 -0.000237 -0.000689 0.357095 0.000000 9 H -0.000030 -0.000243 -0.000313 -0.001673 0.367861 0.000000 10 H 0.000007 0.003393 0.017515 0.338898 -0.026146 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000030 0.000007 2 C -0.000014 -0.000014 -0.000243 0.003393 3 C -0.000229 -0.000237 -0.000313 0.017515 4 C -0.000656 -0.000689 -0.001673 0.338898 5 Si 0.356917 0.357095 0.367861 -0.026146 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728494 -0.015160 -0.014927 0.000260 8 H -0.015160 0.728304 -0.014919 0.000264 9 H -0.014927 -0.014919 0.712809 0.000077 10 H 0.000260 0.000264 0.000077 0.430943 Total atomic charges: 1 1 C -0.851811 2 C 0.688021 3 C 0.467329 4 C -0.746390 5 Si 0.136220 6 H 0.229811 7 H -0.054685 8 H -0.054643 9 H -0.048641 10 H 0.234789 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.622001 2 C 0.688021 3 C 0.467329 4 C -0.511600 5 Si -0.021749 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 0.159275 -0.014182 -0.011281 -0.000272 0.000915 0.001201 2 C -0.014182 -0.081144 0.002803 0.005551 0.004478 -0.001909 3 C -0.011281 0.002803 0.224065 0.006814 -0.007264 -0.000204 4 C -0.000272 0.005551 0.006814 -0.120593 -0.036004 -0.000004 5 Si 0.000915 0.004478 -0.007264 -0.036004 0.960939 0.000003 6 H 0.001201 -0.001909 -0.000204 -0.000004 0.000003 -0.004465 7 H 0.000000 -0.000005 0.000059 0.000143 -0.019450 0.000000 8 H 0.000000 -0.000005 0.000061 0.000149 -0.019238 0.000000 9 H -0.000040 -0.000182 0.000350 0.000841 -0.010081 0.000000 10 H -0.000013 -0.000456 -0.006038 0.011936 -0.021592 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000013 2 C -0.000005 -0.000005 -0.000182 -0.000456 3 C 0.000059 0.000061 0.000350 -0.006038 4 C 0.000143 0.000149 0.000841 0.011936 5 Si -0.019450 -0.019238 -0.010081 -0.021592 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022390 0.003755 0.002624 0.000211 8 H 0.003755 0.022000 0.002616 0.000213 9 H 0.002624 0.002616 0.001968 0.000078 10 H 0.000211 0.000213 0.000078 0.022401 Total atomic spin densities: 1 1 C 0.135603 2 C -0.085052 3 C 0.209366 4 C -0.131438 5 Si 0.852706 6 H -0.005378 7 H 0.009727 8 H 0.009551 9 H -0.001826 10 H 0.006740 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012407 2 C -0.016083 3 C 0.019151 4 C -0.001438 5 Si 0.551212 6 H -0.002299 7 H 0.007650 8 H 0.007576 9 H 0.002947 10 H 0.007519 Electronic spatial extent (au): = 947.3887 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8740 Y= 0.3544 Z= -0.0012 Tot= 0.9431 Quadrupole moment (Debye-Ang): XX= -33.1390 YY= -34.5158 ZZ= -39.6519 XY= -6.1221 XZ= 0.0033 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= 48.6848 YYY= 8.2744 ZZZ= -0.0094 XYY= 4.7116 XXY= -15.1555 XXZ= 0.0036 XZZ= 2.0108 YZZ= -0.0553 YYZ= -0.0051 XYZ= -0.0021 Hexadecapole moment (Debye-Ang**3): XXXX= -1012.3273 YYYY= -184.5926 ZZZZ= -65.7934 XXXY= -95.0077 XXXZ= -0.0268 YYYX= -29.6944 YYYZ= -0.0075 ZZZX= 0.0256 ZZZY= 0.0105 XXYY= -196.5836 XXZZ= -213.7493 YYZZ= -46.6920 XXYZ= -0.0097 YYXZ= 0.0066 ZZXY= -1.6331 N-N= 1.503776443210D+02 E-N=-1.348720509329D+03 KE= 4.421498566799D+02 Final structure in terms of initial Z-matrix: C C,1,R2 C,2,R3,1,A3 C,3,R4,2,A4,1,D4,0 Si,4,R5,3,A5,2,D5,0 H,1,R6,2,A6,3,D6,0 H,5,R7,4,A7,3,D7,0 H,5,R8,4,A8,7,D8,0 H,5,R9,4,A9,7,D9,0 H,4,R10,3,A10,5,D10,0 Variables: R2=1.21447204 R3=1.36294204 R4=1.22239754 R5=2.984718 R6=1.06643975 R7=1.49240331 R8=1.49236066 R9=1.4882328 R10=1.06655482 A3=179.84670054 A4=177.20498115 A5=108.79163118 A6=179.5238526 A7=112.95792396 A8=112.40096468 A9=101.73670114 A10=163.88735508 D4=179.19994186 D5=0.15052383 D6=0.87260249 D7=-117.74223673 D8=-124.78174833 D9=117.73645624 D10=-179.9767367 1\1\GINC-DAVINCI-05\FOpt\UB3LYP\6-31G(d)\C4H5Si1(2)\RMERKLE\16-Apr-199 7\0\\# HF/6-31G* B3LYP OPT=ADDREDUNDANT\\C4H2 - SiH3: transition state search\\0,2\C,1.1893553969,-0.013647588,-2.9823252715\C,1.1895850923, -0.0135905753,-1.7678532563\C,1.1934895237,-0.0135265891,-0.4049168089 \C,1.137385532,-0.0126370127,0.8161922371\Si,-1.7292043468,0.020038560 6,1.6469366702\H,1.1980150531,-0.0138326069,-4.0487298496\H,-2.0964617 964,1.2406719703,2.4231091246\H,-2.112120335,-1.1996553441,2.416912296 2\H,-2.4254902417,0.0278075144,0.3316562947\H,1.3860249062,-0.01512079 15,1.8533573496\\Version=SGI-G94RevD.1\HF=-444.7122966\S2=0.761\S2-1=0 .\S2A=0.75\RMSD=5.063e-09\RMSF=1.476e-04\Dipole=0.3156051,-0.003157,-0 .1950665\PG=C01 [X(C4H5Si1)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 11 minutes 8.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94