Entering Gaussian System, Link 0=g03 Input=i0001.gjf Output=i0001.log Initial command: l1.exe .\gxx.inp i0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 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 contains proprietary and confidential information, including trade secrets, belonging to 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 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------ Silane ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.00001 0. -1.4858 Si 0. 0. 0. H 1.40082 0.00001 0.49526 H -0.70039 1.21312 0.49526 H -0.70042 -1.21316 0.49527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000011 -0.000003 -1.485797 2 14 0 -0.000002 0.000002 0.000001 3 1 0 1.400822 0.000012 0.495258 4 1 0 -0.700387 1.213117 0.495261 5 1 0 -0.700420 -1.213158 0.495268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 Si 1.485798 0.000000 3 H 2.426284 1.485796 0.000000 4 H 2.426274 1.485755 2.426253 0.000000 5 H 2.426308 1.485811 2.426314 2.426275 0.000000 Stoichiometry H4Si Framework group C1[X(H4Si)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.521980 1.389991 -0.055259 2 14 0 0.000000 0.000000 0.000003 3 1 0 0.819336 -0.872081 -0.880765 4 1 0 0.071024 -0.500534 1.397104 5 1 0 -1.412338 -0.017368 -0.461121 --------------------------------------------------------------------- Rotational constants (GHZ): 85.1834142 85.1822655 85.1807521 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.986399470934 2.626702564227 -0.104424519256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.986399470934 2.626702564227 -0.104424519256 0.1612777588D+00 0.1000000000D+01 Atom Si2 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.000005591309 0.1611590000D+05 0.1959480216D-02 0.2425580000D+04 0.1492880164D-01 0.5538670000D+03 0.7284780801D-01 0.1563400000D+03 0.2461300271D+00 0.5006830000D+02 0.4859140535D+00 0.1701780000D+02 0.3250020358D+00 Atom Si2 Shell 4 SP 6 bf 4 - 7 0.000000000000 0.000000000000 0.000005591309 0.2927180000D+03 -0.2780941415D-02 0.4438264521D-02 0.6987310000D+02 -0.3571461817D-01 0.3266793328D-01 0.2233630000D+02 -0.1149850585D+00 0.1347211372D+00 0.8150390000D+01 0.9356344760D-01 0.3286783348D+00 0.3134580000D+01 0.6030173068D+00 0.4496404580D+00 0.1225430000D+01 0.4189592131D+00 0.2613722662D+00 Atom Si2 Shell 5 SP 3 bf 8 - 11 0.000000000000 0.000000000000 0.000005591309 0.1727380000D+01 -0.2446310042D+00 -0.1779510605D-01 0.5729220000D+00 0.4315737717D-02 0.2535390863D+00 0.2221920000D+00 0.1098184508D+01 0.8006692724D+00 Atom Si2 Shell 6 SP 1 bf 12 - 15 0.000000000000 0.000000000000 0.000005591309 0.7783690000D-01 0.1000000000D+01 0.1000000000D+01 Atom Si2 Shell 7 D 1 bf 16 - 21 0.000000000000 0.000000000000 0.000005591309 0.4500000000D+00 0.1000000000D+01 Atom H3 Shell 8 S 3 bf 22 - 22 1.548320207433 -1.647994594350 -1.664405139381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 9 S 1 bf 23 - 23 1.548320207433 -1.647994594350 -1.664405139381 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 10 S 3 bf 24 - 24 0.134216504551 -0.945872265102 2.640143460969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 11 S 1 bf 25 - 25 0.134216504551 -0.945872265102 2.640143460969 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 12 S 3 bf 26 - 26 -2.668931272185 -0.032820995655 -0.871392080653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 13 S 1 bf 27 - 27 -2.668931272185 -0.032820995655 -0.871392080653 0.1612777588D+00 0.1000000000D+01 There are 27 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572123. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -291.883685994 A.U. after 10 cycles Convg = 0.2633D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 502191. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 9 vectors were produced by pass 4. 2 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 9.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 71 with in-core refinement. Isotropic polarizability for W= 0.000000 22.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.12580 -5.28106 -3.63906 -3.63906 -3.63906 Alpha occ. eigenvalues -- -0.54789 -0.35303 -0.35303 -0.35303 Alpha virt. eigenvalues -- 0.05120 0.05121 0.05122 0.12294 0.22067 Alpha virt. eigenvalues -- 0.23479 0.23479 0.23479 0.57814 0.57814 Alpha virt. eigenvalues -- 0.66091 0.66091 0.66092 0.97519 1.13645 Alpha virt. eigenvalues -- 1.13646 1.13649 2.88321 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -66.12580 -5.28106 -3.63906 -3.63906 -3.63906 1 1 H 1S 0.00015 -0.00067 -0.00036 -0.00056 0.00053 2 2S 0.00014 0.00001 -0.00041 -0.00064 0.00061 3 2 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 4 2S 0.01290 1.02338 0.00000 0.00000 0.00000 5 2PX 0.00000 0.00000 -0.41246 0.89548 0.10427 6 2PY 0.00000 0.00000 0.62620 0.36706 -0.67529 7 2PZ 0.00000 0.00000 0.64855 0.21509 0.71832 8 3S -0.02715 0.07755 0.00000 0.00000 0.00000 9 3PX 0.00000 0.00000 -0.01329 0.02885 0.00336 10 3PY 0.00000 0.00000 0.02017 0.01183 -0.02175 11 3PZ 0.00000 0.00000 0.02089 0.00693 0.02314 12 4S 0.00406 -0.01606 0.00000 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00333 -0.00724 -0.00084 14 4PY 0.00000 0.00000 -0.00506 -0.00297 0.00546 15 4PZ 0.00000 0.00000 -0.00524 -0.00174 -0.00581 16 5XX 0.00946 -0.01882 -0.00012 -0.00110 -0.00054 17 5YY 0.00946 -0.01882 0.00011 0.00098 -0.00067 18 5ZZ 0.00946 -0.01882 0.00001 0.00011 0.00121 19 5XY 0.00000 0.00000 0.00081 0.00027 -0.00041 20 5XZ 0.00000 0.00000 0.00069 -0.00058 -0.00009 21 5YZ 0.00000 0.00000 -0.00085 -0.00002 -0.00046 22 3 H 1S 0.00015 -0.00067 0.00084 -0.00013 -0.00002 23 2S 0.00014 0.00001 0.00096 -0.00015 -0.00003 24 4 H 1S 0.00015 -0.00067 -0.00032 -0.00010 -0.00078 25 2S 0.00014 0.00001 -0.00037 -0.00012 -0.00089 26 5 H 1S 0.00015 -0.00067 -0.00016 0.00079 0.00027 27 2S 0.00014 0.00001 -0.00018 0.00091 0.00031 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.54789 -0.35303 -0.35303 -0.35303 0.05120 1 1 H 1S 0.12847 -0.15658 0.10948 0.23024 -0.11015 2 2S 0.07996 -0.16941 0.11844 0.24911 -0.80789 3 2 Si 1S 0.05906 0.00000 0.00000 0.00000 0.00000 4 2S -0.27461 0.00000 0.00000 0.00000 0.00001 5 2PX 0.00000 0.00538 -0.17075 0.00680 -0.08036 6 2PY 0.00000 0.08780 -0.00307 -0.14667 -0.04680 7 2PZ 0.00000 -0.14661 -0.00810 -0.08759 -0.03593 8 3S 0.55652 0.00000 -0.00001 0.00000 -0.00005 9 3PX 0.00000 -0.01283 0.40760 -0.01622 0.25087 10 3PY 0.00000 -0.20959 0.00734 0.35012 0.14611 11 3PZ 0.00001 0.34997 0.01934 0.20908 0.11217 12 4S 0.15932 -0.00001 0.00001 -0.00001 0.00004 13 4PX 0.00000 -0.00290 0.09214 -0.00366 1.07441 14 4PY 0.00000 -0.04738 0.00166 0.07915 0.62572 15 4PZ 0.00000 0.07911 0.00437 0.04726 0.48038 16 5XX 0.00213 -0.03047 -0.06032 -0.02478 0.11689 17 5YY 0.00213 -0.03819 0.04557 0.03686 -0.10170 18 5ZZ 0.00213 0.06867 0.01475 -0.01208 -0.01519 19 5XY 0.00000 -0.01223 -0.00598 0.05371 -0.04365 20 5XZ 0.00000 0.00584 -0.04705 0.02399 0.04576 21 5YZ 0.00000 -0.03850 0.01399 -0.03910 0.02105 22 3 H 1S 0.12847 -0.06709 0.15321 -0.24807 0.00695 23 2S 0.07996 -0.07259 0.16576 -0.26840 0.05092 24 4 H 1S 0.12849 0.29255 0.02580 0.05709 -0.03407 25 2S 0.07997 0.31652 0.02791 0.06178 -0.24988 26 5 H 1S 0.12847 -0.06889 -0.28849 -0.03927 0.13729 27 2S 0.07996 -0.07453 -0.31214 -0.04248 1.00686 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.05121 0.05122 0.12294 0.22067 0.23479 1 1 H 1S -0.10249 -0.03881 -0.09157 -0.14323 0.02062 2 2S -0.75164 -0.28448 -0.53606 -1.06014 -0.25604 3 2 Si 1S 0.00000 0.00000 0.07455 -0.01875 0.00000 4 2S -0.00001 0.00001 -0.18760 -0.12019 -0.00003 5 2PX 0.01135 0.05790 0.00000 0.00022 -0.23963 6 2PY -0.07183 -0.05088 0.00000 -0.00017 -0.16301 7 2PZ 0.06817 -0.06324 0.00000 -0.00002 -0.04372 8 3S 0.00009 0.00012 1.55505 -1.07445 -0.00028 9 3PX -0.03544 -0.18079 0.00000 -0.00096 1.07390 10 3PY 0.22427 0.15884 0.00001 0.00076 0.73054 11 3PZ -0.21285 0.19744 -0.00001 0.00008 0.19595 12 4S -0.00008 -0.00035 -0.01610 3.87068 0.00106 13 4PX -0.15178 -0.77409 0.00008 0.00067 -0.79644 14 4PY 0.96051 0.68008 -0.00006 -0.00052 -0.54179 15 4PZ -0.91166 0.84543 0.00010 0.00000 -0.14533 16 5XX -0.05441 -0.00719 -0.01807 0.04034 -0.00169 17 5YY -0.07242 0.01281 -0.01808 0.04035 0.00190 18 5ZZ 0.12682 -0.00565 -0.01809 0.04035 -0.00018 19 5XY -0.04859 -0.07493 0.00000 -0.00001 0.00074 20 5XZ -0.01298 -0.08262 0.00000 -0.00001 -0.00082 21 5YZ -0.04337 0.08943 0.00001 0.00002 -0.00005 22 3 H 1S 0.01247 0.15473 -0.09157 -0.14322 0.00089 23 2S 0.09151 1.13484 -0.53608 -1.05975 -0.01176 24 4 H 1S 0.13849 -0.06165 -0.09158 -0.14324 -0.00025 25 2S 1.01575 -0.45207 -0.53616 -1.06000 0.00227 26 5 H 1S -0.04850 -0.05426 -0.09156 -0.14323 -0.02142 27 2S -0.35564 -0.39788 -0.53600 -1.06025 0.26436 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.23479 0.23479 0.57814 0.57814 0.66091 1 1 H 1S -0.01325 0.00808 0.00001 0.00000 0.05312 2 2S 0.16239 -0.09788 -0.00003 0.00004 -0.18184 3 2 Si 1S -0.00001 0.00001 0.00000 0.00000 0.00000 4 2S -0.00007 0.00008 0.00000 0.00000 0.00000 5 2PX -0.08707 0.14458 0.00000 0.00000 -0.01337 6 2PY 0.18445 -0.15909 0.00000 0.00000 0.00825 7 2PZ -0.21048 -0.19923 0.00000 0.00000 -0.03141 8 3S -0.00054 0.00074 0.00000 0.00001 -0.00002 9 3PX 0.39021 -0.64792 0.00000 0.00000 0.01028 10 3PY -0.82663 0.71297 0.00000 0.00000 -0.00634 11 3PZ 0.94328 0.89285 0.00000 0.00000 0.02414 12 4S 0.00217 -0.00263 0.00000 -0.00006 -0.00010 13 4PX -0.28940 0.48055 0.00001 0.00000 -0.39106 14 4PY 0.61303 -0.52880 0.00001 -0.00001 0.24153 15 4PZ -0.69951 -0.66217 0.00000 -0.00001 -0.91886 16 5XX -0.00124 -0.00012 0.29968 -0.31744 0.64956 17 5YY -0.00079 -0.00009 -0.47430 -0.10219 0.06153 18 5ZZ 0.00210 0.00012 0.17461 0.41963 -0.71109 19 5XY -0.00068 0.00129 0.64767 0.31767 0.00285 20 5XZ -0.00041 0.00128 -0.58797 0.46165 0.09850 21 5YZ -0.00071 -0.00152 0.06818 0.70316 0.41840 22 3 H 1S 0.00269 -0.02551 0.00000 0.00001 0.08106 23 2S -0.03487 0.31753 0.00000 0.00000 -0.27749 24 4 H 1S 0.02314 0.01126 0.00000 0.00000 -0.41728 25 2S -0.28815 -0.13730 0.00000 0.00003 1.42865 26 5 H 1S -0.01291 0.00659 0.00000 0.00001 0.28310 27 2S 0.15817 -0.07950 0.00001 0.00000 -0.96916 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.66091 0.66092 0.97519 1.13645 1.13646 1 1 H 1S -0.41580 0.14839 0.69943 -0.52479 0.97728 2 2S 1.42352 -0.50810 -1.51320 0.45073 -0.83934 3 2 Si 1S 0.00000 0.00000 -0.02830 0.00000 0.00000 4 2S 0.00000 0.00000 0.08071 0.00000 0.00000 5 2PX -0.02306 -0.02286 0.00000 -0.10865 -0.01410 6 2PY -0.02632 0.02173 0.00000 -0.01214 0.10446 7 2PZ 0.00290 0.01544 0.00000 -0.00869 0.03031 8 3S 0.00000 -0.00002 -0.69180 0.00002 0.00000 9 3PX 0.01773 0.01758 0.00001 0.34156 0.04432 10 3PY 0.02023 -0.01671 -0.00001 0.03818 -0.32838 11 3PZ -0.00222 -0.01188 0.00002 0.02731 -0.09527 12 4S 0.00002 0.00002 3.17983 -0.00005 0.00003 13 4PX -0.67470 -0.66888 -0.00002 -0.40475 -0.05253 14 4PY -0.77015 0.63568 0.00003 -0.04524 0.38911 15 4PZ 0.08474 0.45177 0.00000 -0.03235 0.11290 16 5XX 0.44726 0.17373 0.10156 -0.50820 0.08551 17 5YY -0.78200 -0.02694 0.10157 0.40841 -0.33325 18 5ZZ 0.33474 -0.14678 0.10159 0.09977 0.24774 19 5XY -0.36700 0.50172 0.00002 -0.00447 -0.45545 20 5XZ 0.22779 0.54210 0.00001 -0.36707 -0.21622 21 5YZ -0.05808 -0.47449 -0.00003 0.08994 0.24262 22 3 H 1S 0.01288 -0.43705 0.69944 -0.50803 -0.92832 23 2S -0.04410 1.49625 -1.51316 0.43634 0.79728 24 4 H 1S 0.13282 0.07732 0.69934 -0.09887 -0.07853 25 2S -0.45474 -0.26477 -1.51313 0.08493 0.06743 26 5 H 1S 0.27010 0.21126 0.69946 1.13163 0.02959 27 2S -0.92471 -0.72334 -1.51321 -0.97190 -0.02543 26 27 (A)--V (A)--V EIGENVALUES -- 1.13649 2.88321 1 1 H 1S -0.37072 0.06962 2 2S 0.31833 -0.17328 3 2 Si 1S 0.00000 0.16322 4 2S 0.00001 -0.57052 5 2PX -0.00492 0.00000 6 2PY -0.03114 0.00000 7 2PZ 0.10505 0.00000 8 3S -0.00006 8.07301 9 3PX 0.01546 0.00000 10 3PY 0.09791 0.00000 11 3PZ -0.33027 0.00000 12 4S 0.00021 -0.57181 13 4PX -0.01832 0.00001 14 4PY -0.11601 0.00000 15 4PZ 0.39131 0.00001 16 5XX 0.29122 -3.25111 17 5YY 0.23047 -3.25111 18 5ZZ -0.52168 -3.25111 19 5XY -0.01268 0.00000 20 5XZ -0.09735 0.00000 21 5YZ 0.38717 0.00000 22 3 H 1S -0.49800 0.06962 23 2S 0.42765 -0.17328 24 4 H 1S 1.16281 0.06964 25 2S -0.99870 -0.17330 26 5 H 1S -0.29389 0.06961 27 2S 0.25235 -0.17327 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.21204 2 2S 0.21425 0.22236 3 2 Si 1S 0.01583 0.00972 2.13711 4 2S -0.07192 -0.04390 -0.55536 2.24576 5 2PX -0.03653 -0.03956 0.00000 0.00000 2.02420 6 2PY -0.09728 -0.10536 0.00000 0.00000 0.00000 7 2PZ 0.00387 0.00419 0.00000 0.00000 0.00000 8 3S 0.14289 0.08900 -0.02995 -0.14763 0.00000 9 3PX 0.08578 0.09280 0.00000 0.00000 -0.07623 10 3PY 0.22842 0.24713 0.00000 0.00000 0.00000 11 3PZ -0.00908 -0.00982 0.00000 0.00000 0.00000 12 4S 0.04096 0.02548 0.03551 -0.12027 0.00000 13 4PX 0.01940 0.02099 0.00000 0.00000 -0.04744 14 4PY 0.05166 0.05590 0.00000 0.00000 0.00000 15 4PZ -0.00205 -0.00222 0.00000 0.00000 0.00000 16 5XX -0.01450 -0.01596 0.02920 -0.03946 0.01796 17 5YY 0.03948 0.04244 0.02920 -0.03946 -0.01394 18 5ZZ -0.02326 -0.02545 0.02920 -0.03946 -0.00402 19 5XY 0.02725 0.02948 0.00000 0.00000 0.00238 20 5XZ -0.00108 -0.00117 0.00000 0.00000 0.01483 21 5YZ -0.00288 -0.00312 0.00000 0.00000 -0.00516 22 3 H 1S -0.02666 -0.04402 0.01583 -0.07192 -0.05734 23 2S -0.04402 -0.05707 0.00972 -0.04390 -0.06210 24 4 H 1S -0.02666 -0.04402 0.01583 -0.07192 -0.00497 25 2S -0.04402 -0.05706 0.00972 -0.04390 -0.00538 26 5 H 1S -0.02666 -0.04402 0.01583 -0.07192 0.09884 27 2S -0.04402 -0.05707 0.00972 -0.04390 0.10705 6 7 8 9 10 6 2PY 2.02420 7 2PZ 0.00000 2.02420 8 3S 0.00000 0.00000 0.63294 9 3PX 0.00000 0.00000 0.00000 0.33517 10 3PY -0.07623 0.00000 0.00000 0.00000 0.33518 11 3PZ 0.00000 -0.07623 0.00001 0.00000 0.00000 12 4S 0.00000 0.00001 0.17462 0.00001 0.00000 13 4PX 0.00000 0.00000 0.00000 0.07480 0.00000 14 4PY -0.04744 0.00000 0.00000 0.00000 0.07480 15 4PZ 0.00000 -0.04744 0.00000 0.00000 0.00000 16 5XX 0.00206 0.01284 -0.00106 -0.04765 -0.00547 17 5YY -0.01604 0.00361 -0.00106 0.03698 0.04254 18 5ZZ 0.01397 -0.01645 -0.00106 0.01067 -0.03707 19 5XY -0.01610 -0.00516 0.00000 -0.00632 0.04270 20 5XZ -0.00516 -0.00464 0.00000 -0.03934 0.01368 21 5YZ 0.00417 0.01614 0.00000 0.01368 -0.01105 22 3 H 1S 0.06103 0.06164 0.14288 0.13464 -0.14331 23 2S 0.06610 0.06676 0.08899 0.14567 -0.15505 24 4 H 1S 0.03503 -0.09778 0.14290 0.01167 -0.08225 25 2S 0.03794 -0.10590 0.08900 0.01262 -0.08899 26 5 H 1S 0.00122 0.03227 0.14289 -0.23208 -0.00285 27 2S 0.00132 0.03495 0.08900 -0.25111 -0.00308 11 12 13 14 15 11 3PZ 0.33518 12 4S -0.00001 0.05132 13 4PX 0.00000 0.00000 0.01715 14 4PY 0.00000 0.00000 0.00000 0.01715 15 4PZ 0.07480 0.00000 0.00000 0.00000 0.01715 16 5XX -0.03407 0.00136 -0.01074 -0.00123 -0.00768 17 5YY -0.00957 0.00136 0.00834 0.00959 -0.00216 18 5ZZ 0.04364 0.00136 0.00240 -0.00836 0.00984 19 5XY 0.01368 0.00000 -0.00142 0.00963 0.00308 20 5XZ 0.01232 0.00000 -0.00887 0.00308 0.00278 21 5YZ -0.04281 0.00000 0.00308 -0.00249 -0.00965 22 3 H 1S -0.14474 0.04097 0.03045 -0.03241 -0.03273 23 2S -0.15660 0.02549 0.03295 -0.03507 -0.03542 24 4 H 1S 0.22960 0.04096 0.00264 -0.01860 0.05192 25 2S 0.24840 0.02547 0.00286 -0.02013 0.05618 26 5 H 1S -0.07578 0.04096 -0.05249 -0.00065 -0.01714 27 2S -0.08198 0.02548 -0.05679 -0.00070 -0.01854 16 17 18 19 20 16 5XX 0.01126 17 5YY -0.00410 0.01069 18 5ZZ -0.00447 -0.00390 0.01106 19 5XY -0.00119 0.00435 -0.00316 0.00614 20 5XZ 0.00413 -0.00297 -0.00117 0.00300 0.00565 21 5YZ 0.00260 0.00133 -0.00393 -0.00343 -0.00364 22 3 H 1S -0.00152 0.00138 0.00187 -0.02684 -0.02710 23 2S -0.00193 0.00121 0.00175 -0.02904 -0.02932 24 4 H 1S -0.02320 -0.01521 0.04013 -0.00133 0.00373 25 2S -0.02538 -0.01674 0.04314 -0.00144 0.00403 26 5 H 1S 0.04152 -0.02335 -0.01644 0.00092 0.02446 27 2S 0.04464 -0.02554 -0.01807 0.00100 0.02646 21 22 23 24 25 21 5YZ 0.00641 22 3 H 1S 0.02885 0.21204 23 2S 0.03121 0.21425 0.22236 24 4 H 1S -0.02627 -0.02666 -0.04402 0.21205 25 2S -0.02842 -0.04402 -0.05707 0.21424 0.22235 26 5 H 1S 0.00030 -0.02666 -0.04402 -0.02666 -0.04402 27 2S 0.00032 -0.04402 -0.05707 -0.04402 -0.05706 26 27 26 5 H 1S 0.21204 27 2S 0.21425 0.22237 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21204 2 2S 0.14104 0.22236 3 2 Si 1S 0.00001 0.00014 2.13711 4 2S -0.00119 -0.00537 -0.14010 2.24576 5 2PX -0.00029 -0.00076 0.00000 0.00000 2.02420 6 2PY -0.00208 -0.00540 0.00000 0.00000 0.00000 7 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 8 3S 0.03072 0.04316 -0.00012 -0.04157 0.00000 9 3PX 0.01103 0.01575 0.00000 0.00000 -0.02134 10 3PY 0.07819 0.11173 0.00000 0.00000 0.00000 11 3PZ 0.00012 0.00018 0.00000 0.00000 0.00000 12 4S 0.01046 0.01528 0.00104 -0.02913 0.00000 13 4PX 0.00245 0.00467 0.00000 0.00000 -0.00333 14 4PY 0.01740 0.03314 0.00000 0.00000 0.00000 15 4PZ 0.00003 0.00005 0.00000 0.00000 0.00000 16 5XX -0.00127 -0.00477 0.00006 -0.00619 0.00000 17 5YY 0.01294 0.01858 0.00006 -0.00619 0.00000 18 5ZZ -0.00113 -0.00703 0.00006 -0.00619 0.00000 19 5XY 0.00495 0.00311 0.00000 0.00000 0.00000 20 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00006 0.00003 0.00000 0.00000 0.00000 22 3 H 1S -0.00002 -0.00185 0.00001 -0.00119 -0.00072 23 2S -0.00185 -0.01048 0.00014 -0.00537 -0.00188 24 4 H 1S -0.00002 -0.00185 0.00001 -0.00119 -0.00001 25 2S -0.00185 -0.01047 0.00014 -0.00537 -0.00001 26 5 H 1S -0.00002 -0.00185 0.00001 -0.00119 -0.00214 27 2S -0.00185 -0.01047 0.00014 -0.00537 -0.00558 6 7 8 9 10 6 2PY 2.02420 7 2PZ 0.00000 2.02420 8 3S 0.00000 0.00000 0.63294 9 3PX 0.00000 0.00000 0.00000 0.33517 10 3PY -0.02134 0.00000 0.00000 0.00000 0.33518 11 3PZ 0.00000 -0.02134 0.00000 0.00000 0.00000 12 4S 0.00000 0.00000 0.14674 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.04939 0.00000 14 4PY -0.00333 0.00000 0.00000 0.00000 0.04939 15 4PZ 0.00000 -0.00333 0.00000 0.00000 0.00000 16 5XX 0.00000 0.00000 -0.00078 0.00000 0.00000 17 5YY 0.00000 0.00000 -0.00078 0.00000 0.00000 18 5ZZ 0.00000 0.00000 -0.00078 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 3 H 1S -0.00082 -0.00083 0.03072 0.02717 0.03078 23 2S -0.00213 -0.00217 0.04316 0.03882 0.04398 24 4 H 1S -0.00027 -0.00210 0.03073 0.00020 0.01014 25 2S -0.00070 -0.00546 0.04316 0.00029 0.01449 26 5 H 1S 0.00000 -0.00023 0.03072 0.08072 0.00001 27 2S 0.00000 -0.00059 0.04316 0.11535 0.00002 11 12 13 14 15 11 3PZ 0.33518 12 4S 0.00000 0.05132 13 4PX 0.00000 0.00000 0.01715 14 4PY 0.00000 0.00000 0.00000 0.01715 15 4PZ 0.04939 0.00000 0.00000 0.00000 0.01715 16 5XX 0.00000 0.00080 0.00000 0.00000 0.00000 17 5YY 0.00000 0.00080 0.00000 0.00000 0.00000 18 5ZZ 0.00000 0.00080 0.00000 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 3 H 1S 0.03140 0.01047 0.00604 0.00685 0.00698 23 2S 0.04486 0.01529 0.01151 0.01304 0.01331 24 4 H 1S 0.07901 0.01046 0.00005 0.00226 0.01758 25 2S 0.11288 0.01528 0.00009 0.00430 0.03348 26 5 H 1S 0.00861 0.01046 0.01796 0.00000 0.00191 27 2S 0.01230 0.01528 0.03421 0.00001 0.00365 16 17 18 19 20 16 5XX 0.01126 17 5YY -0.00137 0.01069 18 5ZZ -0.00149 -0.00130 0.01106 19 5XY 0.00000 0.00000 0.00000 0.00614 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00565 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 3 H 1S -0.00022 0.00022 0.00030 0.00481 0.00490 23 2S -0.00064 0.00041 0.00060 0.00301 0.00307 24 4 H 1S -0.00114 -0.00128 0.01327 0.00001 0.00009 25 2S -0.00701 -0.00497 0.01896 0.00001 0.00006 26 5 H 1S 0.01398 -0.00113 -0.00130 0.00001 0.00399 27 2S 0.01978 -0.00705 -0.00531 0.00000 0.00250 21 22 23 24 25 21 5YZ 0.00641 22 3 H 1S 0.00555 0.21204 23 2S 0.00348 0.14104 0.22236 24 4 H 1S 0.00460 -0.00002 -0.00185 0.21205 25 2S 0.00289 -0.00185 -0.01048 0.14104 0.22235 26 5 H 1S 0.00000 -0.00002 -0.00185 -0.00002 -0.00185 27 2S 0.00000 -0.00185 -0.01048 -0.00185 -0.01047 26 27 26 5 H 1S 0.21204 27 2S 0.14104 0.22237 Gross orbital populations: 1 1 1 H 1S 0.50990 2 2S 0.54893 3 2 Si 1S 1.99874 4 2S 1.99017 5 2PX 1.98814 6 2PY 1.98814 7 2PZ 1.98814 8 3S 1.03119 9 3PX 0.65255 10 3PY 0.65256 11 3PZ 0.65256 12 4S 0.27534 13 4PX 0.14021 14 4PY 0.14020 15 4PZ 0.14020 16 5XX 0.02102 17 5YY 0.01964 18 5ZZ 0.02053 19 5XY 0.02205 20 5XZ 0.02028 21 5YZ 0.02303 22 3 H 1S 0.50990 23 2S 0.54893 24 4 H 1S 0.50991 25 2S 0.54891 26 5 H 1S 0.50989 27 2S 0.54895 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.716479 0.384915 -0.014189 -0.014187 -0.014187 2 Si 0.384915 12.225015 0.384918 0.384918 0.384912 3 H -0.014189 0.384918 0.716481 -0.014190 -0.014188 4 H -0.014187 0.384918 -0.014190 0.716470 -0.014188 5 H -0.014187 0.384912 -0.014188 -0.014188 0.716489 Mulliken atomic charges: 1 1 H -0.058830 2 Si 0.235322 3 H -0.058831 4 H -0.058823 5 H -0.058839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.254733 2 Si 1.018919 3 H -0.254711 4 H -0.254729 5 H -0.254747 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3894 YY= -16.3893 ZZ= -16.3893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8148 YYY= -0.7275 ZZZ= -0.7457 XYY= -0.6324 XXY= 0.0935 XXZ= 0.5827 XZZ= -0.1824 YZZ= 0.6339 YYZ= 0.1638 XYZ= -0.2026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.5242 YYYY= -40.5322 ZZZZ= -40.5254 XXXY= -0.0159 XXXZ= 0.0549 YYYX= 0.0579 YYYZ= 0.0176 ZZZX= -0.0156 ZZZY= -0.0524 XXYY= -13.5394 XXZZ= -13.5449 YYZZ= -13.5360 XXYZ= 0.0345 YYXZ= -0.0395 ZZXY= -0.0420 N-N= 2.125350742868D+01 E-N=-7.363599600195D+02 KE= 2.908130955501D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -66.12580 92.10841 2 (A)--O -5.28106 13.11344 3 (A)--O -3.63906 12.14487 4 (A)--O -3.63906 12.14487 5 (A)--O -3.63906 12.14487 6 (A)--O -0.54789 1.17463 7 (A)--O -0.35303 0.85850 8 (A)--O -0.35303 0.85847 9 (A)--O -0.35303 0.85848 10 (A)--V 0.05120 0.58265 11 (A)--V 0.05121 0.58264 12 (A)--V 0.05122 0.58271 13 (A)--V 0.12294 1.74868 14 (A)--V 0.22067 0.58038 15 (A)--V 0.23479 1.61677 16 (A)--V 0.23479 1.61677 17 (A)--V 0.23479 1.61672 18 (A)--V 0.57814 1.57500 19 (A)--V 0.57814 1.57500 20 (A)--V 0.66091 1.49755 21 (A)--V 0.66091 1.49755 22 (A)--V 0.66092 1.49754 23 (A)--V 0.97519 2.22644 24 (A)--V 1.13645 2.60463 25 (A)--V 1.13646 2.60465 26 (A)--V 1.13649 2.60470 27 (A)--V 2.88321 8.55239 Total kinetic energy from orbitals= 2.908130955501D+02 Exact polarizability: 22.373 0.000 22.372 0.000 0.000 22.372 Approx polarizability: 28.773 0.000 28.772 0.000 0.000 28.771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000937 0.000000872 -0.000064411 2 14 0.000017664 -0.000020641 0.000005110 3 1 0.000045896 -0.000002095 0.000017161 4 1 -0.000038154 0.000062842 0.000025039 5 1 -0.000024468 -0.000040978 0.000017101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064411 RMS 0.000032580 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H -0.000001( 1) 0.000001( 6) -0.000064( 11) 2 Si 0.000018( 2) -0.000021( 7) 0.000005( 12) 3 H 0.000046( 3) -0.000002( 8) 0.000017( 13) 4 H -0.000038( 4) 0.000063( 9) 0.000025( 14) 5 H -0.000024( 5) -0.000041( 10) 0.000017( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000064411 RMS 0.000032580 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074380 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883725971 A.U. after 7 cycles Convg = 0.4514D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28106 -3.63912 -3.63909 -3.63899 Alpha occ. eigenvalues -- -0.54791 -0.35395 -0.35339 -0.35176 Alpha virt. eigenvalues -- 0.04988 0.05156 0.05213 0.12290 0.22055 Alpha virt. eigenvalues -- 0.23438 0.23464 0.23553 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66056 0.66077 0.66141 0.97518 1.13549 Alpha virt. eigenvalues -- 1.13611 1.13780 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.721489 0.384123 -0.014723 -0.014426 -0.013832 2 Si 0.384123 12.225256 0.383657 0.384819 0.386943 3 H -0.014723 0.383657 0.724381 -0.014545 -0.013950 4 H -0.014426 0.384819 -0.014545 0.717115 -0.013655 5 H -0.013832 0.386943 -0.013950 -0.013655 0.702940 Mulliken atomic charges: 1 1 H -0.062630 2 Si 0.235203 3 H -0.064819 4 H -0.059307 5 H -0.048446 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.258320 2 Si 1.018823 3 H -0.260357 4 H -0.255196 5 H -0.244950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1075 Y= 0.0000 Z= 0.0001 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3543 YY= -16.4171 ZZ= -16.3974 XY= 0.0041 XZ= 0.0253 YZ= -0.0090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0353 YY= -0.0275 ZZ= -0.0078 XY= 0.0041 XZ= 0.0253 YZ= -0.0090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5105 YYY= -0.7557 ZZZ= -0.7380 XYY= -0.7182 XXY= 0.1013 XXZ= 0.5556 XZZ= -0.2655 YZZ= 0.6543 YYZ= 0.1831 XYZ= -0.2195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3025 YYYY= -40.6376 ZZZZ= -40.5560 XXXY= -0.0003 XXXZ= 0.1510 YYYX= 0.0457 YYYZ= 0.0007 ZZZX= 0.0118 ZZZY= -0.0696 XXYY= -13.5699 XXZZ= -13.5382 YYZZ= -13.5587 XXYZ= 0.0177 YYXZ= -0.0190 ZZXY= -0.0219 N-N= 2.125350743796D+01 E-N=-7.363599082084D+02 KE= 2.908130801865D+02 Exact polarizability: 22.396 0.002 22.362 0.014 -0.005 22.371 Approx polarizability: 28.802 0.003 28.752 0.019 -0.006 28.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000465870 0.000128374 -0.000004114 2 14 -0.001921841 -0.000005196 -0.000023012 3 1 0.000508109 -0.000095977 -0.000098295 4 1 0.000417609 -0.000028567 0.000083692 5 1 0.000530253 0.000001366 0.000041729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921841 RMS 0.000557957 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074194 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883725924 A.U. after 7 cycles Convg = 0.5673D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28106 -3.63914 -3.63905 -3.63901 Alpha occ. eigenvalues -- -0.54791 -0.35430 -0.35268 -0.35211 Alpha virt. eigenvalues -- 0.05028 0.05084 0.05244 0.12290 0.22054 Alpha virt. eigenvalues -- 0.23437 0.23497 0.23522 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66042 0.66104 0.66127 0.97518 1.13511 Alpha virt. eigenvalues -- 1.13685 1.13743 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.711421 0.385695 -0.013660 -0.013956 -0.014538 2 Si 0.385695 12.225255 0.386125 0.385033 0.382688 3 H -0.013660 0.386125 0.708576 -0.013840 -0.014420 4 H -0.013956 0.385033 -0.013840 0.715745 -0.014718 5 H -0.014538 0.382688 -0.014420 -0.014718 0.730185 Mulliken atomic charges: 1 1 H -0.054962 2 Si 0.235204 3 H -0.052781 4 H -0.058264 5 H -0.069197 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.251098 2 Si 1.018827 3 H -0.249021 4 H -0.254214 5 H -0.264494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1074 Y= 0.0000 Z= 0.0001 Tot= 0.1074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4255 YY= -16.3618 ZZ= -16.3814 XY= -0.0041 XZ= -0.0256 YZ= 0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0360 YY= 0.0278 ZZ= 0.0082 XY= -0.0041 XZ= -0.0256 YZ= 0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1186 YYY= -0.6989 ZZZ= -0.7533 XYY= -0.5464 XXY= 0.0857 XXZ= 0.6096 XZZ= -0.0993 YZZ= 0.6131 YYZ= 0.1443 XYZ= -0.1856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7526 YYYY= -40.4280 ZZZZ= -40.4956 XXXY= -0.0314 XXXZ= -0.0421 YYYX= 0.0704 YYYZ= 0.0343 ZZZX= -0.0435 ZZZY= -0.0360 XXYY= -13.5101 XXZZ= -13.5530 YYZZ= -13.5137 XXYZ= 0.0513 YYXZ= -0.0602 ZZXY= -0.0621 N-N= 2.125350741940D+01 E-N=-7.363599100786D+02 KE= 2.908130809266D+02 Exact polarizability: 22.360 -0.002 22.390 -0.012 0.005 22.380 Approx polarizability: 28.750 -0.003 28.793 -0.018 0.007 28.777 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000412490 -0.000003613 0.000001141 2 14 0.001928965 -0.000005206 -0.000023120 3 1 -0.000442839 0.000033964 0.000032980 4 1 -0.000412080 -0.000022134 0.000065647 5 1 -0.000661556 -0.000003012 -0.000076647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928965 RMS 0.000560246 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074565 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883725924 A.U. after 7 cycles Convg = 0.5636D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28106 -3.63914 -3.63905 -3.63901 Alpha occ. eigenvalues -- -0.54791 -0.35429 -0.35273 -0.35208 Alpha virt. eigenvalues -- 0.05025 0.05089 0.05243 0.12290 0.22054 Alpha virt. eigenvalues -- 0.23436 0.23496 0.23524 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66042 0.66103 0.66129 0.97518 1.13513 Alpha virt. eigenvalues -- 1.13679 1.13748 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.729957 0.382728 -0.014391 -0.014538 -0.014730 2 Si 0.382728 12.225255 0.386199 0.385667 0.384947 3 H -0.014391 0.386199 0.708073 -0.013648 -0.013838 4 H -0.014538 0.385667 -0.013648 0.711617 -0.013986 5 H -0.014730 0.384947 -0.013838 -0.013986 0.716282 Mulliken atomic charges: 1 1 H -0.069024 2 Si 0.235204 3 H -0.052395 4 H -0.055111 5 H -0.058674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.264329 2 Si 1.018827 3 H -0.248656 4 H -0.251242 5 H -0.254599 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1074 Z= 0.0001 Tot= 0.1074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3854 YY= -16.4217 ZZ= -16.3617 XY= -0.0278 XZ= -0.0088 YZ= 0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0042 YY= -0.0321 ZZ= 0.0279 XY= -0.0278 XZ= -0.0088 YZ= 0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8225 YYY= -1.0270 ZZZ= -0.7199 XYY= -0.6607 XXY= 0.0077 XXZ= 0.5656 XZZ= -0.1617 YZZ= 0.5464 YYZ= 0.1550 XYZ= -0.1832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.5092 YYYY= -40.7363 ZZZZ= -40.4210 XXXY= -0.0461 XXXZ= 0.0385 YYYX= -0.0474 YYYZ= 0.0447 ZZZX= -0.0322 ZZZY= -0.0597 XXYY= -13.5524 XXZZ= -13.5251 YYZZ= -13.5041 XXYZ= 0.0551 YYXZ= -0.0563 ZZXY= -0.0646 N-N= 2.125350745648D+01 E-N=-7.363599100353D+02 KE= 2.908130808922D+02 Exact polarizability: 22.379 -0.014 22.361 -0.004 0.004 22.390 Approx polarizability: 28.776 -0.020 28.752 -0.007 0.005 28.792 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000091138 0.000667336 -0.000008419 2 14 -0.000006044 -0.001936057 -0.000025882 3 1 -0.000037554 0.000446424 0.000037249 4 1 -0.000000265 0.000408347 0.000011904 5 1 -0.000047274 0.000413950 -0.000014852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936057 RMS 0.000562467 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074009 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883725970 A.U. after 7 cycles Convg = 0.4609D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28106 -3.63912 -3.63909 -3.63899 Alpha occ. eigenvalues -- -0.54791 -0.35399 -0.35334 -0.35177 Alpha virt. eigenvalues -- 0.04989 0.05151 0.05217 0.12290 0.22055 Alpha virt. eigenvalues -- 0.23437 0.23467 0.23551 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66055 0.66079 0.66140 0.97518 1.13546 Alpha virt. eigenvalues -- 1.13614 1.13780 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.703143 0.386915 -0.013981 -0.013833 -0.013643 2 Si 0.386915 12.225256 0.383572 0.384159 0.384894 3 H -0.013981 0.383572 0.724895 -0.014736 -0.014543 4 H -0.013833 0.384159 -0.014736 0.721272 -0.014396 5 H -0.013643 0.384894 -0.014543 -0.014396 0.716616 Mulliken atomic charges: 1 1 H -0.048601 2 Si 0.235203 3 H -0.065208 4 H -0.062465 5 H -0.058929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.245095 2 Si 1.018823 3 H -0.260722 4 H -0.258168 5 H -0.254838 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1075 Z= 0.0001 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3936 YY= -16.3580 ZZ= -16.4171 XY= 0.0275 XZ= 0.0089 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0040 YY= 0.0316 ZZ= -0.0276 XY= 0.0275 XZ= 0.0089 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8069 YYY= -0.4276 ZZZ= -0.7712 XYY= -0.6039 XXY= 0.1795 XXZ= 0.5995 XZZ= -0.2029 YZZ= 0.7213 YYZ= 0.1725 XYZ= -0.2219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.5402 YYYY= -40.3344 ZZZZ= -40.6310 XXXY= 0.0136 XXXZ= 0.0721 YYYX= 0.1622 YYYZ= -0.0096 ZZZX= 0.0014 ZZZY= -0.0456 XXYY= -13.5278 XXZZ= -13.5653 YYZZ= -13.5690 XXYZ= 0.0139 YYXZ= -0.0227 ZZXY= -0.0196 N-N= 2.125350740089D+01 E-N=-7.363599082448D+02 KE= 2.908130802181D+02 Exact polarizability: 22.375 0.015 22.394 0.005 -0.004 22.361 Approx polarizability: 28.770 0.021 28.798 0.006 -0.005 28.751 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040815 -0.000513076 0.000005511 2 14 -0.000006185 0.001914676 -0.000025853 3 1 0.000092529 -0.000520652 -0.000102448 4 1 0.000006211 -0.000466011 0.000139090 5 1 -0.000051739 -0.000414937 -0.000016301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914676 RMS 0.000555784 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074287 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883725853 A.U. after 7 cycles Convg = 0.5639D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28106 -3.63914 -3.63905 -3.63901 Alpha occ. eigenvalues -- -0.54791 -0.35430 -0.35271 -0.35209 Alpha virt. eigenvalues -- 0.05025 0.05088 0.05244 0.12290 0.22054 Alpha virt. eigenvalues -- 0.23437 0.23495 0.23524 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66042 0.66103 0.66128 0.97518 1.13516 Alpha virt. eigenvalues -- 1.13679 1.13745 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.715907 0.385006 -0.013821 -0.014719 -0.013986 2 Si 0.385006 12.225256 0.386212 0.382719 0.385604 3 H -0.013821 0.386212 0.707990 -0.014391 -0.013659 4 H -0.014719 0.382719 -0.014391 0.730017 -0.014557 5 H -0.013986 0.385604 -0.013659 -0.014557 0.712014 Mulliken atomic charges: 1 1 H -0.058388 2 Si 0.235204 3 H -0.052331 4 H -0.069069 5 H -0.055416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.254326 2 Si 1.018826 3 H -0.248596 4 H -0.264374 5 H -0.251529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1073 Tot= 0.1073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3640 YY= -16.3823 ZZ= -16.4224 XY= -0.0088 XZ= -0.0080 YZ= 0.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0256 YY= 0.0073 ZZ= -0.0328 XY= -0.0088 XZ= -0.0080 YZ= 0.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7876 YYY= -0.7361 ZZZ= -1.0480 XYY= -0.6128 XXY= 0.0765 XXZ= 0.4995 XZZ= -0.1747 YZZ= 0.6595 YYZ= 0.0764 XYZ= -0.1820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4282 YYYY= -40.5056 ZZZZ= -40.7347 XXXY= -0.0325 XXXZ= 0.0626 YYYX= 0.0415 YYYZ= 0.0503 ZZZX= -0.0457 ZZZY= 0.0531 XXYY= -13.5191 XXZZ= -13.5178 YYZZ= -13.5437 XXYZ= 0.0547 YYXZ= -0.0620 ZZXY= -0.0587 N-N= 2.125350742868D+01 E-N=-7.363599108654D+02 KE= 2.908130808022D+02 Exact polarizability: 22.390 -0.005 22.380 -0.004 0.014 22.360 Approx polarizability: 28.792 -0.007 28.778 -0.006 0.020 28.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020512 0.000054453 0.000413432 2 14 -0.000003125 -0.000001649 -0.001957282 3 1 -0.000038346 0.000038456 0.000446317 4 1 0.000011975 -0.000090980 0.000682467 5 1 0.000008983 -0.000000280 0.000415067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957282 RMS 0.000568857 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2535074287 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 27 NBsUse= 27 1.00D-06 NBFU= 27 The nuclear repulsion energy is now 21.2535074287 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 572102. SCF Done: E(RB+HF-LYP) = -291.883726038 A.U. after 7 cycles Convg = 0.4593D-09 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 27 NBasis= 27 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 27 NOA= 9 NOB= 9 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 501817. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 22.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12581 -5.28107 -3.63912 -3.63909 -3.63899 Alpha occ. eigenvalues -- -0.54791 -0.35398 -0.35335 -0.35177 Alpha virt. eigenvalues -- 0.04989 0.05152 0.05216 0.12290 0.22055 Alpha virt. eigenvalues -- 0.23438 0.23466 0.23552 0.57813 0.57813 Alpha virt. eigenvalues -- 0.66055 0.66078 0.66140 0.97518 1.13545 Alpha virt. eigenvalues -- 1.13612 1.13783 2.88320 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.716973 0.384840 -0.014563 -0.013655 -0.014395 2 Si 0.384840 12.225255 0.383558 0.386928 0.384215 3 H -0.014563 0.383558 0.724980 -0.013982 -0.014722 4 H -0.013655 0.386928 -0.013982 0.703066 -0.013815 5 H -0.014395 0.384215 -0.014722 -0.013815 0.720908 Mulliken atomic charges: 1 1 H -0.059199 2 Si 0.235204 3 H -0.065272 4 H -0.048542 5 H -0.062191 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.255091 2 Si 1.018824 3 H -0.260782 4 H -0.245042 5 H -0.257909 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Si 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 68.0893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1076 Tot= 0.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4150 YY= -16.3966 ZZ= -16.3571 XY= 0.0090 XZ= 0.0080 YZ= -0.0276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0254 YY= -0.0070 ZZ= 0.0324 XY= 0.0090 XZ= 0.0080 YZ= -0.0276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8416 YYY= -0.7187 ZZZ= -0.4431 XYY= -0.6516 XXY= 0.1104 XXZ= 0.6658 XZZ= -0.1899 YZZ= 0.6081 YYZ= 0.2512 XYZ= -0.2232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6213 YYYY= -40.5598 ZZZZ= -40.3225 XXXY= 0.0011 XXXZ= 0.0477 YYYX= 0.0751 YYYZ= -0.0145 ZZZX= 0.0147 ZZZY= -0.1570 XXYY= -13.5603 XXZZ= -13.5732 YYZZ= -13.5296 XXYZ= 0.0145 YYXZ= -0.0170 ZZXY= -0.0252 N-N= 2.125350742868D+01 E-N=-7.363599074099D+02 KE= 2.908130803062D+02 Exact polarizability: 22.363 0.004 22.372 0.004 -0.015 22.394 Approx polarizability: 28.755 0.006 28.767 0.006 -0.021 28.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025696 0.000068421 -0.000415882 2 14 -0.000003086 -0.000001527 0.001893384 3 1 0.000092934 -0.000101319 -0.000523539 4 1 -0.000006019 0.000036196 -0.000501529 5 1 -0.000109524 -0.000001771 -0.000452433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893384 RMS 0.000549289 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.5144559407D-04 Isotropic polarizability= 22.38 Bohr**3. 1 2 3 1 0.223767D+02 2 0.132530D-03 0.223762D+02 3 0.156336D-03 -0.219131D-04 0.223756D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.7608401071D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 6 D= 1.1038362793D-03 Max difference in off-diagonal hyperpolarizabilities= 2.0365902184D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.972100D+01 K= 2 block: 1 2 1 0.111355D+01 2 -0.753717D+01 -0.867980D+01 K= 3 block: 1 2 3 1 0.694725D+01 2 -0.241396D+01 0.194957D+01 3 -0.217095D+01 0.755639D+01 -0.889563D+01 Full mass-weighted force constant matrix: Low frequencies --- -26.3003 -25.5938 -18.4381 -0.0048 -0.0034 -0.0031 Low frequencies --- 916.1039 916.2447 916.2776 Diagonal vibrational polarizability: 5.3612927 5.3614203 5.3615547 Diagonal vibrational hyperpolarizability: -12.6656500 11.3217201 11.6210661 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 916.1038 916.2446 916.2776 Red. masses -- 1.0952 1.0952 1.0952 Frc consts -- 0.5415 0.5417 0.5417 IR Inten -- 141.8957 141.8759 141.8636 Raman Activ -- 9.4194 9.4257 9.4260 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.41 0.17 -0.25 0.38 -0.11 -0.08 -0.13 0.08 0.55 2 14 0.05 0.02 0.02 -0.02 0.05 0.01 0.02 0.01 -0.05 3 1 -0.50 -0.20 -0.28 -0.08 -0.27 0.24 0.01 -0.36 0.33 4 1 -0.53 -0.24 -0.05 0.20 -0.52 -0.21 -0.24 0.07 0.00 5 1 0.05 -0.16 -0.05 0.03 -0.57 -0.12 -0.18 -0.13 0.57 4 5 6 A A A Frequencies -- 974.5225 974.5528 2252.3596 Red. masses -- 1.0078 1.0078 1.0079 Frc consts -- 0.5639 0.5640 3.0125 IR Inten -- 0.0005 0.0003 0.1067 Raman Activ -- 40.1088 40.1093 220.1485 Depolar (P) -- 0.7500 0.7500 0.0001 Depolar (U) -- 0.8571 0.8571 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.12 0.40 -0.38 0.13 -0.30 0.17 0.46 -0.02 2 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.35 -0.36 0.03 0.23 -0.19 0.40 0.29 -0.31 -0.31 4 1 0.47 0.17 0.04 0.17 -0.44 -0.17 0.02 -0.16 0.46 5 1 0.15 0.07 -0.47 -0.03 0.50 0.07 -0.48 -0.01 -0.15 7 8 9 A A A Frequencies -- 2265.1948 2265.7322 2265.9865 Red. masses -- 1.0516 1.0516 1.0516 Frc consts -- 3.1792 3.1807 3.1815 IR Inten -- 155.0072 155.0225 155.0806 Raman Activ -- 71.9734 71.9526 71.9189 Depolar (P) -- 0.7478 0.7494 0.7499 Depolar (U) -- 0.8557 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.23 -0.02 0.17 0.48 -0.03 0.23 0.61 -0.02 2 14 0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 -0.03 0.03 3 1 -0.46 0.50 0.50 -0.07 0.06 0.06 0.01 -0.02 -0.01 4 1 0.02 -0.08 0.21 0.01 -0.14 0.36 -0.04 0.25 -0.71 5 1 -0.39 -0.01 -0.14 0.72 0.00 0.23 -0.06 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 32.00823 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 21.18653 21.18682 21.18720 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.08815 4.08810 4.08803 Rotational constants (GHZ): 85.18341 85.18227 85.18075 Zero-point vibrational energy 82225.2 (Joules/Mol) 19.65229 (Kcal/Mol) Vibrational temperatures: 1318.07 1318.27 1318.32 1402.12 1402.16 (Kelvin) 3240.64 3259.11 3259.88 3260.25 Zero-point correction= 0.031318 (Hartree/Particle) Thermal correction to Energy= 0.034385 Thermal correction to Enthalpy= 0.035329 Thermal correction to Gibbs Free Energy= 0.009753 Sum of electronic and zero-point Energies= -291.852368 Sum of electronic and thermal Energies= -291.849301 Sum of electronic and thermal Enthalpies= -291.848357 Sum of electronic and thermal Free Energies= -291.873933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.577 8.226 53.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 16.904 Vibrational 19.799 2.264 0.602 Q Log10(Q) Ln(Q) Total Bot 0.326425D-04 -4.486217 -10.329897 Total V=0 0.829836D+10 9.918992 22.839324 Vib (Bot) 0.415422D-14 -14.381511 -33.114652 Vib (V=0) 0.105608D+01 0.023699 0.054568 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778113 Rotational 0.110394D+04 3.042946 7.006642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000937 0.000000872 -0.000064411 2 14 0.000017664 -0.000020641 0.000005110 3 1 0.000045896 -0.000002095 0.000017161 4 1 -0.000038154 0.000062842 0.000025039 5 1 -0.000024468 -0.000040978 0.000017101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064411 RMS 0.000032580 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H -0.000001( 1) 0.000001( 6) -0.000064( 11) 2 Si 0.000018( 2) -0.000021( 7) 0.000005( 12) 3 H 0.000046( 3) -0.000002( 8) 0.000017( 13) 4 H -0.000038( 4) 0.000063( 9) 0.000025( 14) 5 H -0.000024( 5) -0.000041( 10) 0.000017( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000064411 RMS 0.000032580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.02007 Y1 -0.00001 0.02007 Z1 0.00002 0.00003 0.18888 X2 -0.02570 0.00001 -0.00001 0.30840 Y2 0.00001 -0.02570 -0.00003 0.00004 0.30834 Z2 -0.00002 -0.00003 -0.17993 -0.00008 0.00008 X3 0.00178 0.00000 -0.00059 -0.16268 -0.00006 Y3 0.00000 0.00197 0.00000 -0.00006 -0.02569 Z3 -0.01288 0.00000 -0.00299 -0.04839 -0.00002 X4 0.00192 0.00008 0.00029 -0.05999 0.05939 Y4 0.00008 0.00183 -0.00051 0.05938 -0.12852 Z4 0.00644 -0.01115 -0.00298 0.02424 -0.04197 X5 0.00192 -0.00008 0.00029 -0.06003 -0.05938 Y5 -0.00009 0.00183 0.00051 -0.05938 -0.12843 Z5 0.00644 0.01115 -0.00298 0.02424 0.04194 Z2 X3 Y3 Z3 X4 Z2 0.30837 X3 -0.04839 0.17002 Y3 -0.00003 0.00006 0.02007 Z3 -0.04279 0.05297 0.00003 0.03879 X4 0.02424 -0.00456 0.01055 0.00415 0.05761 Y4 -0.04197 0.00051 0.00183 0.00009 -0.06500 Z4 -0.04281 -0.00200 0.00364 0.00350 -0.02653 X5 0.02425 -0.00456 -0.01055 0.00415 0.00502 Y5 0.04195 -0.00051 0.00183 -0.00009 -0.00502 Z5 -0.04284 -0.00199 -0.00364 0.00349 -0.00216 Y4 Z4 X5 Y5 Z5 Y4 0.13261 Z4 0.04593 0.03880 X5 0.00502 -0.00215 0.05765 Y5 -0.00774 0.00355 0.06499 0.13252 Z5 -0.00354 0.00349 -0.02653 -0.04591 0.03883 Eigenvalues --- 0.03622 0.03622 0.05315 0.05317 0.05318 Eigenvalues --- 0.19349 0.34300 0.34312 0.34322 Angle between quadratic step and forces= 11.96 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000007 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 Y1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Z1 -2.80775 -0.00006 0.00000 -0.00033 -0.00033 -2.80808 X2 0.00000 0.00002 0.00000 0.00003 0.00004 0.00004 Y2 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 Z2 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 X3 2.64717 0.00005 0.00000 0.00026 0.00027 2.64744 Y3 0.00002 0.00000 0.00000 -0.00005 -0.00006 -0.00003 Z3 0.93590 0.00002 0.00000 0.00010 0.00011 0.93601 X4 -1.32354 -0.00004 0.00000 -0.00022 -0.00021 -1.32375 Y4 2.29246 0.00006 0.00000 0.00030 0.00029 2.29275 Z4 0.93591 0.00003 0.00000 0.00011 0.00011 0.93602 X5 -1.32360 -0.00002 0.00000 -0.00011 -0.00010 -1.32370 Y5 -2.29254 -0.00004 0.00000 -0.00021 -0.00022 -2.29275 Z5 0.93592 0.00002 0.00000 0.00011 0.00011 0.93603 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.935057D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|H4Si1|PCUSER|19-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Silane||0,1|H,0.0000109,-0.0000025 567,-1.4857968066|Si,-0.0000018993,0.0000022661,0.00000011|H,1.4008224 018,0.00001235,0.4952582445|H,-0.7003872983,1.2131167675,0.4952605392| H,-0.7004198424,-1.2131582474,0.4952682878||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-291.883686|RMSD=2.633e-009|RMSF=3.258e-005|Dipole=-0. 0000349,0.0000281,-0.0000026|DipoleDeriv=-0.2192958,-0.000022,-0.00001 76,0.0000027,-0.2193092,0.0000105,-0.0000005,-0.0000117,-0.3255931,1.0 189077,0.0000236,-0.0000045,0.0000296,1.0189277,-0.0000093,-0.0000166, -0.0000049,1.0189211,-0.3137295,-0.0000062,-0.033386,-0.0000289,-0.219 3093,-0.0000171,-0.0333608,0.0000175,-0.2310937,-0.2429268,0.0409282,0 .0166906,0.0409004,-0.2901481,-0.0289141,0.0167004,-0.0289226,-0.23111 11,-0.2429556,-0.0409236,0.0167175,-0.0409037,-0.2901611,0.02893,0.016 6776,0.0289217,-0.2311232|Polar=22.3759626,0.0004978,22.3761176,-0.000 1476,-0.0002065,22.37634|PolarDeriv=0.2122927,0.0000586,-0.2123607,-2. 8839525,0.0001215,0.0000058,-0.0001601,-0.2121031,0.0002585,-0.0001146 ,-2.8840487,0.0001512,-0.6730165,0.0000708,-0.6727259,-0.0002455,-0.00 01903,-10.5518211,-2.9592214,0.0004009,2.9617847,-2.0933464,-0.0000975 ,0.0005411,0.0000105,2.9613287,0.0003477,-0.0003107,-2.0937573,0.00017 69,-2.093208,-0.0000699,-2.093748,0.0003506,0.0005408,4.188194,9.52432 7,0.0002152,0.5635164,2.1567397,-0.0000914,1.1276202,0.00012,2.6479703 ,-0.0001205,0.0000305,1.1615279,0.0002784,1.419652,0.0000011,0.4244325 ,3.2123271,0.0002057,2.1207825,-3.3883788,3.086921,-1.656347,1.4104228 ,-0.4311379,-0.5641554,1.2817482,-2.6986632,7.455203,-0.4309377,1.9080 934,0.9762224,0.6733408,-0.4311899,1.1711972,-1.6061007,2.7818168,2.12 1419,-3.3890195,-3.0875957,-1.6565933,1.4101363,0.4312052,-0.5640118,- 1.2817186,-2.6985327,-7.4556887,0.4313324,1.9081848,-0.976829,0.673231 7,0.4311879,1.1708442,-1.6063315,-2.782373,2.1214257|HyperPolar=-9.419 5552,0.0014461,9.4281889,0.0073841,-6.6625904,-0.0001738,-6.6668275,0. 0026191,0.0019195,13.334163|PG=C01 [X(H4Si1)]|NImag=0||0.02006965,-0.0 0000623,0.02007252,0.00001844,0.00003313,0.18887998,-0.02569647,0.0000 0520,-0.00000924,0.30839535,0.00000561,-0.02569798,-0.00003367,0.00004 353,0.30833823,-0.00001752,-0.00003059,-0.17993072,-0.00008217,0.00007 818,0.30837002,0.00177893,-0.00000144,-0.00059114,-0.16268116,-0.00005 853,-0.04838538,0.17002396,0.00000252,0.00197157,-0.00000159,-0.000057 63,-0.02569244,-0.00002875,0.00006010,0.02006875,-0.01288458,-0.000002 95,-0.00298740,-0.04838634,-0.00002299,-0.04279185,0.05296723,0.000027 36,0.03878752,0.00192390,0.00008176,0.00028951,-0.05999059,0.05938757, 0.02423910,-0.00455980,0.01054814,0.00415390,0.05760872,0.00008466,0.0 0182710,-0.00050919,0.05938401,-0.12852038,-0.04196581,0.00051254,0.00 182564,0.00009005,-0.06499841,0.13260999,0.00644227,-0.01115137,-0.002 98022,0.02423641,-0.04196553,-0.04281180,-0.00199746,0.00364207,0.0034 9699,-0.02652737,0.04592949,0.03880117,0.00192399,-0.00007929,0.000292 43,-0.06002713,-0.05937817,0.02424596,-0.00456192,-0.01055314,0.004149 79,0.00501777,0.00501719,-0.00215384,0.05764729,-0.00008656,0.00182680 ,0.00051132,-0.05937511,-0.12842744,0.04194697,-0.00051267,0.00182648, -0.00009147,-0.00501907,-0.00774235,0.00354533,0.06499341,0.13251651,0 .00644139,0.01115177,-0.00298163,0.02424134,0.04194402,-0.04283565,-0. 00199325,-0.00363910,0.00349474,-0.00215514,-0.00354454,0.00349385,-0. 02653434,-0.04591215,0.03882869||0.00000094,-0.00000087,0.00006441,-0. 00001766,0.00002064,-0.00000511,-0.00004590,0.00000209,-0.00001716,0.0 0003815,-0.00006284,-0.00002504,0.00002447,0.00004098,-0.00001710|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:55:55 2010.