Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ H2SiO optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. -0.47545 H 0. -1.29582 -1.231 H 0. 1.26992 -1.2159 O 0. 0. 1.13495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.6104 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5096 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2452 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2452 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 -0.475445 2 1 0 0.000000 -1.295816 -1.230998 3 1 0 0.000000 1.269920 -1.215898 4 8 0 0.000000 0.000000 1.134955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.500000 0.000000 3 H 1.470023 2.565781 0.000000 4 O 1.610400 2.697568 2.671929 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001079 -0.474466 0.000000 2 1 0 -1.294737 -1.230019 0.000000 3 1 0 1.270999 -1.214920 0.000000 4 8 0 0.001079 1.135934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 152.3384541 16.9470602 15.2505013 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 50.1418731611 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.893289469 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.18541 -19.12470 -5.33380 -3.69693 -3.68991 Alpha occ. eigenvalues -- -3.68935 -0.90289 -0.53224 -0.40446 -0.34508 Alpha occ. eigenvalues -- -0.30203 -0.27317 Alpha virt. eigenvalues -- -0.08508 0.00185 0.03330 0.14051 0.14542 Alpha virt. eigenvalues -- 0.21039 0.23184 0.34490 0.53357 0.59577 Alpha virt. eigenvalues -- 0.63686 0.63916 0.81005 0.95665 1.00862 Alpha virt. eigenvalues -- 1.01303 1.08518 1.13552 1.22503 1.83832 Alpha virt. eigenvalues -- 1.84520 1.88716 1.99144 2.06406 2.08229 Alpha virt. eigenvalues -- 2.15861 2.18042 2.49490 2.70593 2.73259 Alpha virt. eigenvalues -- 2.97800 3.59445 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.18541 -19.12470 -5.33380 -3.69693 -3.68991 1 1 Si 1S 0.99659 0.00002 -0.26807 0.00000 -0.00001 2 2S 0.01288 -0.00011 1.02366 0.00000 0.00005 3 2PX 0.00000 0.00000 -0.00008 0.00000 0.99162 4 2PY 0.00004 -0.00005 -0.00548 0.00000 -0.00310 5 2PZ 0.00000 0.00000 0.00000 0.99176 0.00000 6 3S -0.02783 0.00063 0.07772 0.00000 0.00020 7 3PX 0.00001 -0.00001 -0.00001 0.00000 0.03106 8 3PY -0.00057 0.00029 0.00131 0.00000 -0.00010 9 3PZ 0.00000 0.00000 0.00000 0.03063 0.00000 10 4S 0.00431 -0.00118 -0.01580 0.00000 0.00012 11 4PX -0.00002 0.00000 0.00009 0.00000 -0.00635 12 4PY -0.00001 -0.00092 0.00039 0.00000 -0.00004 13 4PZ 0.00000 0.00000 0.00000 -0.00880 0.00000 14 5XX 0.00975 -0.00032 -0.01916 0.00000 -0.00007 15 5YY 0.00937 0.00005 -0.01799 0.00000 -0.00007 16 5ZZ 0.00974 -0.00020 -0.01897 0.00000 -0.00007 17 5XY -0.00001 0.00000 0.00001 0.00000 -0.00176 18 5XZ 0.00000 0.00000 0.00000 0.00001 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00070 0.00000 20 2 H 1S 0.00016 0.00005 -0.00071 0.00000 0.00062 21 2S -0.00005 0.00007 0.00042 0.00000 0.00150 22 3PX -0.00014 0.00002 0.00029 0.00000 -0.00034 23 3PY -0.00007 0.00008 0.00015 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 25 3 H 1S 0.00013 0.00005 -0.00060 0.00000 -0.00043 26 2S 0.00000 0.00008 0.00025 0.00000 -0.00176 27 3PX 0.00016 -0.00002 -0.00040 0.00000 -0.00054 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00013 29 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 30 4 O 1S 0.00001 0.99293 -0.00025 0.00000 0.00000 31 2S -0.00010 0.02604 0.00053 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00001 0.00000 0.00042 33 2PY 0.00021 -0.00077 -0.00107 0.00000 0.00001 34 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 35 3S 0.00073 0.00960 -0.00272 0.00000 -0.00001 36 3PX 0.00001 0.00000 -0.00002 0.00000 -0.00107 37 3PY -0.00073 0.00012 0.00270 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 39 4XX 0.00004 -0.00763 -0.00014 0.00000 0.00000 40 4YY -0.00009 -0.00770 0.00096 0.00000 -0.00001 41 4ZZ 0.00004 -0.00765 -0.00013 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68935 -0.90289 -0.53224 -0.40446 -0.34508 1 1 Si 1S -0.00150 0.02140 0.05494 -0.00115 -0.01492 2 2S 0.00592 -0.10054 -0.25239 0.00513 0.05873 3 2PX 0.00311 -0.00010 -0.00447 -0.17415 0.00131 4 2PY 0.99125 -0.07263 0.07184 0.00083 0.14776 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00178 0.18173 0.57046 -0.01310 -0.22059 7 3PX 0.00010 -0.00003 0.00911 0.41429 -0.00348 8 3PY 0.03309 0.11562 -0.17454 -0.00119 -0.36959 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00165 0.00151 0.13184 -0.00704 0.03690 11 4PX -0.00009 -0.00004 -0.00022 0.06399 -0.00144 12 4PY -0.00760 -0.01235 -0.03108 0.00222 -0.00366 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00021 -0.03169 0.01812 0.00059 0.06222 15 5YY 0.00177 0.04151 -0.03007 -0.00055 -0.03979 16 5ZZ 0.00096 -0.02717 -0.03422 0.00002 0.01700 17 5XY -0.00001 0.00010 -0.00201 -0.06400 -0.00004 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00048 0.01125 0.17092 -0.23767 0.09010 21 2S 0.00004 0.00609 0.12934 -0.25012 0.10818 22 3PX -0.00004 0.00251 0.01126 -0.00806 0.00241 23 3PY -0.00044 0.00209 0.00516 -0.00523 -0.00227 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00036 0.01212 0.18460 0.23346 0.08546 26 2S 0.00017 0.00639 0.13814 0.24401 0.10174 27 3PX 0.00016 -0.00262 -0.01196 -0.00757 -0.00222 28 3PY -0.00050 0.00229 0.00544 0.00508 -0.00264 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00107 -0.21615 0.05457 -0.00178 -0.06423 31 2S 0.00181 0.48397 -0.12427 0.00378 0.12264 32 2PX 0.00000 0.00005 0.00124 0.14170 -0.00288 33 2PY -0.00284 -0.10653 -0.10365 0.00866 0.54070 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00458 0.46134 -0.17172 0.00751 0.33139 36 3PX 0.00001 0.00005 0.00043 0.07837 -0.00182 37 3PY 0.00334 -0.03771 -0.05879 0.00456 0.29210 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00044 -0.00711 0.00105 -0.00009 -0.00534 40 4YY 0.00265 0.01555 0.01260 -0.00064 -0.03440 41 4ZZ -0.00044 -0.00329 0.00058 -0.00007 -0.00477 42 4XY 0.00000 0.00002 -0.00012 -0.01044 0.00018 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.30203 -0.27317 -0.08508 0.00185 0.03330 1 1 Si 1S 0.00000 -0.00004 0.00000 0.03781 -0.00849 2 2S 0.00000 0.00039 0.00000 -0.18015 0.03685 3 2PX 0.00000 -0.00545 0.00000 0.00490 -0.00428 4 2PY 0.00000 -0.00003 0.00000 0.00501 -0.10477 5 2PZ -0.12362 0.00000 -0.18757 0.00000 0.00000 6 3S 0.00000 0.00065 0.00000 0.43387 -0.11647 7 3PX 0.00000 0.02358 0.00000 -0.01342 0.01144 8 3PY 0.00000 -0.00051 0.00000 -0.04455 0.34159 9 3PZ 0.31296 0.00000 0.52346 0.00000 0.00000 10 4S 0.00000 0.00394 0.00000 1.18973 -0.59300 11 4PX 0.00000 0.18622 0.00000 -0.00371 0.00271 12 4PY 0.00000 -0.00085 0.00000 0.29598 1.22110 13 4PZ 0.17587 0.00000 0.52440 0.00000 0.00000 14 5XX 0.00000 0.00007 0.00000 -0.03276 0.15229 15 5YY 0.00000 -0.00005 0.00000 -0.10557 -0.11701 16 5ZZ 0.00000 0.00003 0.00000 0.14931 -0.02871 17 5XY 0.00000 0.10818 0.00000 0.00117 -0.00006 18 5XZ 0.00021 0.00000 0.00063 0.00000 0.00000 19 5YZ 0.05895 0.00000 -0.09130 0.00000 0.00000 20 2 H 1S 0.00000 0.09709 0.00000 -0.16540 0.11675 21 2S 0.00000 0.25614 0.00000 -0.67924 0.79113 22 3PX 0.00000 0.00179 0.00000 0.00003 -0.01024 23 3PY 0.00000 -0.00096 0.00000 0.00655 0.01862 24 3PZ 0.00346 0.00000 0.01453 0.00000 0.00000 25 3 H 1S 0.00000 -0.09457 0.00000 -0.16190 0.11332 26 2S 0.00000 -0.25464 0.00000 -0.66794 0.77975 27 3PX 0.00000 0.00143 0.00000 0.00019 0.01029 28 3PY 0.00000 0.00105 0.00000 0.00607 0.01929 29 3PZ 0.00367 0.00000 0.01490 0.00000 0.00000 30 4 O 1S 0.00000 0.00003 0.00000 0.05919 0.05061 31 2S 0.00000 -0.00003 0.00000 -0.07479 -0.01869 32 2PX 0.00000 0.59371 0.00000 0.00485 -0.00439 33 2PY 0.00000 0.00019 0.00000 0.23971 0.07060 34 2PZ 0.53377 0.00000 -0.35298 0.00000 0.00000 35 3S 0.00000 -0.00039 0.00000 -0.58775 -0.65033 36 3PX 0.00000 0.42139 0.00000 0.00461 -0.00397 37 3PY 0.00000 0.00017 0.00000 0.24999 0.09452 38 3PZ 0.37612 0.00000 -0.35496 0.00000 0.00000 39 4XX 0.00000 0.00005 0.00000 0.03088 0.04791 40 4YY 0.00000 0.00001 0.00000 0.02251 0.04133 41 4ZZ 0.00000 0.00002 0.00000 0.03688 0.04076 42 4XY 0.00000 -0.02618 0.00000 0.00004 -0.00004 43 4XZ 0.00002 0.00000 -0.00001 0.00000 0.00000 44 4YZ -0.02854 0.00000 0.00772 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.14051 0.14542 0.21039 0.23184 0.34490 1 1 Si 1S -0.03574 -0.04561 0.00091 0.00000 0.03441 2 2S 0.03085 0.03920 -0.00186 0.00000 -0.04650 3 2PX -0.04370 0.03228 -0.29971 0.00000 0.00081 4 2PY -0.07561 -0.09481 0.00089 0.00000 -0.25456 5 2PZ 0.00000 0.00000 0.00000 -0.27966 0.00000 6 3S -1.02008 -1.30173 0.02116 0.00000 0.92507 7 3PX 0.11746 -0.08195 1.33329 0.00000 -0.00432 8 3PY 0.35113 0.44575 -0.00581 0.00000 1.20863 9 3PZ 0.00000 0.00000 0.00000 1.25479 0.00000 10 4S 1.28486 1.55112 0.03011 0.00000 -0.83359 11 4PX 1.36658 -1.11341 -0.63092 0.00000 -0.00611 12 4PY -0.29893 -0.35231 -0.01888 0.00000 -1.02849 13 4PZ 0.00000 0.00000 0.00000 -1.25439 0.00000 14 5XX 0.01293 0.01992 -0.00512 0.00000 0.12904 15 5YY 0.04275 0.05423 -0.00101 0.00000 -0.37116 16 5ZZ 0.06949 0.08159 0.00546 0.00000 0.13075 17 5XY 0.07715 -0.06536 -0.00441 0.00000 0.00032 18 5XZ 0.00000 0.00000 0.00000 0.00112 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01598 0.00000 20 2 H 1S 0.06817 -0.10169 -0.00113 0.00000 -0.02576 21 2S 0.66204 -0.77362 0.43698 0.00000 0.09564 22 3PX -0.00435 -0.02336 -0.01485 0.00000 -0.01553 23 3PY -0.01576 0.00191 -0.01989 0.00000 0.01671 24 3PZ 0.00000 0.00000 0.00000 0.00551 0.00000 25 3 H 1S -0.11653 0.04675 -0.00146 0.00000 -0.02636 26 2S -0.92765 0.52047 -0.50760 0.00000 0.11226 27 3PX 0.02118 0.00881 -0.01396 0.00000 0.01562 28 3PY 0.00551 -0.01468 0.01895 0.00000 0.01746 29 3PZ 0.00000 0.00000 0.00000 0.00632 0.00000 30 4 O 1S 0.01374 0.01659 0.00008 0.00000 -0.00086 31 2S -0.00211 -0.00153 -0.00112 0.00000 -0.06863 32 2PX -0.21966 0.17694 -0.11940 0.00000 0.00127 33 2PY -0.02799 -0.03829 0.00256 0.00000 0.32212 34 2PZ 0.00000 0.00000 0.00000 -0.02423 0.00000 35 3S -0.20907 -0.25677 0.00205 0.00000 0.25925 36 3PX -0.27501 0.22056 -0.06448 0.00000 0.00086 37 3PY 0.05811 0.06833 0.00237 0.00000 0.27382 38 3PZ 0.00000 0.00000 0.00000 0.03316 0.00000 39 4XX 0.01444 0.01814 -0.00061 0.00000 -0.03138 40 4YY -0.00183 -0.00241 -0.00022 0.00000 0.01302 41 4ZZ 0.01664 0.02042 -0.00008 0.00000 -0.03304 42 4XY 0.00227 -0.00182 -0.01828 0.00000 0.00009 43 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.01999 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.53357 0.59577 0.63686 0.63916 0.81005 1 1 Si 1S 0.00000 0.00000 0.00074 -0.00915 0.02502 2 2S 0.00000 0.00000 -0.00253 0.00057 -0.03107 3 2PX 0.00000 0.00000 -0.03761 -0.00428 0.00005 4 2PY 0.00000 0.00000 0.00127 -0.01060 -0.12105 5 2PZ 0.00087 -0.01410 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.01818 -0.31682 0.58847 7 3PX 0.00000 0.00000 0.03888 0.01374 0.00212 8 3PY 0.00000 0.00000 0.00587 -0.03057 0.85827 9 3PZ -0.00342 0.03516 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.17009 1.48471 -0.43916 11 4PX 0.00000 0.00000 -1.06120 -0.08792 0.00491 12 4PY 0.00000 0.00000 0.07149 -0.64366 -0.08974 13 4PZ 0.00087 0.05644 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.08199 0.86792 -0.15713 15 5YY 0.00000 0.00000 0.00528 -0.03933 0.91975 16 5ZZ 0.00000 0.00000 0.06553 -0.72835 -0.58179 17 5XY 0.00000 0.00000 0.88893 0.08830 -0.00134 18 5XZ 0.97118 0.00960 0.00000 0.00000 0.00000 19 5YZ -0.00814 0.94246 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.29495 0.31252 -0.32255 21 2S 0.00000 0.00000 -1.05740 -1.31297 0.43463 22 3PX 0.00000 0.00000 0.02971 0.01362 0.00624 23 3PY 0.00000 0.00000 -0.01443 0.03117 -0.03260 24 3PZ -0.07076 -0.04015 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 -0.36092 0.25820 -0.30573 26 2S 0.00000 0.00000 1.34697 -1.13255 0.41229 27 3PX 0.00000 0.00000 0.02588 -0.00165 -0.00687 28 3PY 0.00000 0.00000 0.01308 0.03204 -0.03233 29 3PZ 0.07256 -0.03947 0.00000 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6 3S 1.09668 7 3PX 0.68472 8 3PY 0.60018 9 3PZ 0.36025 10 4S 0.18719 11 4PX 0.12275 12 4PY 0.01428 13 4PZ 0.19362 14 5XX 0.00645 15 5YY 0.01945 16 5ZZ -0.05447 17 5XY 0.11764 18 5XZ 0.00000 19 5YZ 0.02740 20 2 H 1S 0.49727 21 2S 0.57596 22 3PX 0.00421 23 3PY 0.00139 24 3PZ 0.00032 25 3 H 1S 0.50537 26 2S 0.56274 27 3PX 0.00437 28 3PY 0.00147 29 3PZ 0.00036 30 4 O 1S 1.99296 31 2S 0.93483 32 2PX 1.04329 33 2PY 0.91961 34 2PZ 0.81487 35 3S 0.98891 36 3PX 0.71362 37 3PY 0.49063 38 3PZ 0.61184 39 4XX -0.01162 40 4YY 0.01483 41 4ZZ -0.00646 42 4XY 0.00442 43 4XZ 0.00000 44 4YZ 0.00556 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.166344 0.307261 0.307786 0.547855 2 H 0.307261 0.826660 -0.035336 -0.019440 3 H 0.307786 -0.035336 0.821931 -0.020064 4 O 0.547855 -0.019440 -0.020064 8.008943 Mulliken charges: 1 1 Si 0.670754 2 H -0.079144 3 H -0.074316 4 O -0.517294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517294 4 O -0.517294 Electronic spatial extent (au): = 113.3498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0350 Y= -3.8278 Z= 0.0000 Tot= 3.8280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0108 YY= -21.3818 ZZ= -17.1785 XY= -0.0442 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1796 YY= -2.1914 ZZ= 2.0119 XY= -0.0442 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1649 YYY= -0.0776 ZZZ= 0.0000 XYY= 0.0945 XXY= 1.0816 XXZ= 0.0000 XZZ= 0.0552 YZZ= 0.2983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.3638 YYYY= -100.7339 ZZZZ= -20.0436 XXXY= -0.3045 XXXZ= 0.0000 YYYX= -0.3531 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.1558 XXZZ= -10.6453 YYZZ= -19.3780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1076 N-N= 5.014187316114D+01 E-N=-9.697286050863D+02 KE= 3.640212223230D+02 Symmetry A' KE= 3.360282833551D+02 Symmetry A" KE= 2.799293896786D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.185406 92.107460 2 O -19.124703 29.035863 3 O -5.333798 13.116681 4 O -3.696930 12.152787 5 O -3.689915 12.149773 6 O -3.689353 12.141757 7 O -0.902886 2.822777 8 O -0.532244 1.366970 9 O -0.404464 0.945302 10 O -0.345076 2.289061 11 O -0.302032 1.843682 12 O -0.273171 2.038497 13 V -0.085083 1.405036 14 V 0.001852 1.340588 15 V 0.033296 0.724675 16 V 0.140512 0.980914 17 V 0.145420 1.072551 18 V 0.210393 1.776107 19 V 0.231839 1.490666 20 V 0.344896 2.211061 21 V 0.533573 1.545495 22 V 0.595768 1.979218 23 V 0.636864 1.540349 24 V 0.639157 1.521101 25 V 0.810050 2.334718 26 V 0.956653 2.563076 27 V 1.008615 3.253823 28 V 1.013028 3.339425 29 V 1.085175 3.676890 30 V 1.135518 2.824970 31 V 1.225029 2.149295 32 V 1.838320 2.801233 33 V 1.845200 2.814717 34 V 1.887159 2.830819 35 V 1.991445 3.065036 36 V 2.064056 2.958834 37 V 2.082294 2.933279 38 V 2.158606 3.070904 39 V 2.180417 3.203987 40 V 2.494904 4.350976 41 V 2.705932 4.273455 42 V 2.732592 3.960136 43 V 2.977996 7.827746 44 V 3.594448 9.774103 Total kinetic energy from orbitals= 3.640212223230D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2SiO optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.31380 2 Si 1 S Cor( 2S) 1.99934 -6.11396 3 Si 1 S Val( 3S) 0.98178 -0.29231 4 Si 1 S Ryd( 4S) 0.00161 0.28504 5 Si 1 S Ryd( 5S) 0.00001 2.81687 6 Si 1 px Cor( 2p) 1.99980 -3.68446 7 Si 1 px Val( 3p) 0.66659 0.04330 8 Si 1 px Ryd( 4p) 0.01308 0.23736 9 Si 1 py Cor( 2p) 1.99987 -3.68078 10 Si 1 py Val( 3p) 0.42402 0.02777 11 Si 1 py Ryd( 4p) 0.00295 0.27282 12 Si 1 pz Cor( 2p) 1.99959 -3.69486 13 Si 1 pz Val( 3p) 0.46889 -0.11614 14 Si 1 pz Ryd( 4p) 0.00584 0.21324 15 Si 1 dxy Ryd( 3d) 0.02426 1.01769 16 Si 1 dxz Ryd( 3d) 0.00000 0.60182 17 Si 1 dyz Ryd( 3d) 0.00696 0.73643 18 Si 1 dx2y2 Ryd( 3d) 0.00665 1.07856 19 Si 1 dz2 Ryd( 3d) 0.00140 0.81180 20 H 2 S Val( 1S) 1.21321 -0.20436 21 H 2 S Ryd( 2S) 0.00053 0.79810 22 H 2 px Ryd( 2p) 0.00142 2.38863 23 H 2 py Ryd( 2p) 0.00024 2.17837 24 H 2 pz Ryd( 2p) 0.00000 2.01937 25 H 3 S Val( 1S) 1.21513 -0.20273 26 H 3 S Ryd( 2S) 0.00055 0.78962 27 H 3 px Ryd( 2p) 0.00151 2.40779 28 H 3 py Ryd( 2p) 0.00026 2.18729 29 H 3 pz Ryd( 2p) 0.00000 2.02136 30 O 4 S Cor( 1S) 1.99996 -18.92656 31 O 4 S Val( 2S) 1.87340 -0.96885 32 O 4 S Ryd( 3S) 0.00150 1.32130 33 O 4 S Ryd( 4S) 0.00000 3.54516 34 O 4 px Val( 2p) 1.87435 -0.25012 35 O 4 px Ryd( 3p) 0.00166 1.04527 36 O 4 py Val( 2p) 1.68843 -0.30901 37 O 4 py Ryd( 3p) 0.00018 1.02060 38 O 4 pz Val( 2p) 1.51612 -0.24024 39 O 4 pz Ryd( 3p) 0.00000 0.95674 40 O 4 dxy Ryd( 3d) 0.00308 1.94943 41 O 4 dxz Ryd( 3d) 0.00000 1.83999 42 O 4 dyz Ryd( 3d) 0.00259 1.92857 43 O 4 dx2y2 Ryd( 3d) 0.00253 2.23062 44 O 4 dz2 Ryd( 3d) 0.00070 1.96321 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.39736 9.99860 2.54128 0.06276 12.60264 H 2 -0.21542 0.00000 1.21321 0.00220 1.21542 H 3 -0.21745 0.00000 1.21513 0.00232 1.21745 O 4 -0.96449 1.99996 6.95230 0.01223 8.96449 ======================================================================= * Total * 0.00000 11.99855 11.92193 0.07952 24.00000 Natural Population -------------------------------------------------------- Core 11.99855 ( 99.9880% of 12) Valence 11.92193 ( 99.3494% of 12) Natural Minimal Basis 23.92048 ( 99.6687% of 24) Natural Rydberg Basis 0.07952 ( 0.3313% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.98)3p( 1.56)3d( 0.04)4p( 0.02) H 2 1S( 1.21) H 3 1S( 1.22) O 4 [core]2S( 1.87)2p( 5.08)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.64426 0.35574 6 5 0 1 2 1 0.05 2(2) 1.90 23.64426 0.35574 6 5 0 1 2 1 0.05 3(1) 1.80 23.78404 0.21596 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99855 ( 99.988% of 12) Valence Lewis 11.78548 ( 98.212% of 12) ================== ============================ Total Lewis 23.78404 ( 99.100% of 24) ----------------------------------------------------- Valence non-Lewis 0.17520 ( 0.730% of 24) Rydberg non-Lewis 0.04076 ( 0.170% of 24) ================== ============================ Total non-Lewis 0.21596 ( 0.900% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96531) BD ( 1)Si 1 - H 2 ( 39.66%) 0.6297*Si 1 s( 31.89%)p 2.10( 66.88%)d 0.04( 1.23%) 0.0000 0.0000 0.5644 0.0182 0.0013 0.0000 -0.6994 0.0596 0.0000 -0.4189 0.0242 0.0000 0.0000 0.0000 0.0991 0.0000 0.0000 0.0463 -0.0189 ( 60.34%) 0.7768* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0030 0.0298 0.0141 0.0000 2. (1.96610) BD ( 1)Si 1 - H 3 ( 39.53%) 0.6287*Si 1 s( 32.53%)p 2.04( 66.22%)d 0.04( 1.24%) 0.0000 0.0000 0.5702 0.0133 0.0010 0.0000 0.6955 -0.0615 0.0000 -0.4171 0.0263 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0467 -0.0198 ( 60.47%) 0.7776* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0030 -0.0306 0.0145 0.0000 3. (1.99999) BD ( 1)Si 1 - O 4 ( 24.07%) 0.4906*Si 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9866 0.1101 0.0000 0.0005 0.1202 0.0000 0.0000 ( 75.93%) 0.8714* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0002 0.0000 0.0000 -0.0413 0.0000 0.0000 4. (1.98696) BD ( 2)Si 1 - O 4 ( 20.98%) 0.4580*Si 1 s( 35.66%)p 1.77( 63.04%)d 0.04( 1.31%) 0.0000 -0.0001 -0.5955 0.0442 0.0036 0.0000 0.0035 0.0002 0.0000 -0.7917 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1114 0.0257 ( 79.02%) 0.8889* O 4 s( 28.06%)p 2.56( 71.74%)d 0.01( 0.20%) 0.0000 -0.5290 0.0272 0.0000 0.0038 0.0001 0.8470 -0.0020 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0393 0.0204 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99934) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99987) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99959) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98980) LP ( 1) O 4 s( 71.98%)p 0.39( 28.01%)d 0.00( 0.00%) -0.0001 0.8483 0.0133 0.0000 -0.0059 0.0000 0.5292 0.0080 0.0000 0.0000 0.0003 0.0000 0.0000 0.0044 0.0044 12. (1.87732) LP ( 2) O 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0070 -0.0001 0.0000 0.9992 -0.0032 -0.0002 0.0000 0.0000 0.0000 -0.0396 0.0000 0.0000 -0.0001 -0.0001 13. (0.03501) RY*( 1)Si 1 s( 0.00%)p 1.00( 39.71%)d 1.52( 60.29%) 0.0000 0.0000 0.0016 0.0065 0.0004 0.0000 0.1633 0.6086 0.0000 0.0003 -0.0009 0.0000 0.0000 0.0000 0.7765 0.0000 0.0000 0.0022 -0.0023 14. (0.00225) RY*( 2)Si 1 s( 35.24%)p 1.62( 57.23%)d 0.21( 7.53%) 0.0000 0.0000 0.0055 0.5909 -0.0570 0.0000 -0.0001 -0.0015 0.0000 0.1053 0.7491 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.1921 -0.1961 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 16. (0.00003) RY*( 4)Si 1 s( 0.49%)p 3.75( 1.83%)d99.99( 97.68%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 60.43%)d 0.65( 39.57%) 18. (0.00000) RY*( 6)Si 1 s( 99.54%)p 0.00( 0.14%)d 0.00( 0.32%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 62.26%)d 0.61( 37.74%) 21. (0.00000) RY*( 9)Si 1 s( 12.18%)p 0.09( 1.08%)d 7.12( 86.74%) 22. (0.00000) RY*(10)Si 1 s( 52.47%)p 0.79( 41.62%)d 0.11( 5.92%) 23. (0.00064) RY*( 1) H 2 s( 81.74%)p 0.22( 18.26%) 0.0095 0.9041 -0.4261 0.0321 0.0000 24. (0.00012) RY*( 2) H 2 s( 16.83%)p 4.94( 83.17%) -0.0308 0.4091 0.8841 0.2237 0.0000 25. (0.00001) RY*( 3) H 2 s( 1.54%)p64.01( 98.46%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 80.68%)p 0.24( 19.32%) 0.0102 0.8982 0.4381 0.0349 0.0000 28. (0.00013) RY*( 2) H 3 s( 18.00%)p 4.56( 82.00%) -0.0312 0.4231 -0.8827 0.2022 0.0000 29. (0.00001) RY*( 3) H 3 s( 1.43%)p68.71( 98.57%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00177) RY*( 1) O 4 s( 0.00%)p 1.00( 92.57%)d 0.08( 7.43%) 0.0000 -0.0001 -0.0001 0.0004 -0.0139 -0.9620 0.0001 0.0005 0.0000 0.0000 -0.2725 0.0000 0.0000 -0.0011 0.0002 32. (0.00005) RY*( 2) O 4 s( 11.25%)p 7.56( 85.06%)d 0.33( 3.70%) 33. (0.00001) RY*( 3) O 4 s( 88.69%)p 0.12( 10.65%)d 0.01( 0.66%) 34. (0.00002) RY*( 4) O 4 s( 0.15%)p27.25( 3.99%)d99.99( 95.86%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 7.58%)d12.19( 92.42%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 39. (0.00000) RY*( 9) O 4 s( 99.86%)p 0.00( 0.08%)d 0.00( 0.06%) 40. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 41. (0.07243) BD*( 1)Si 1 - H 2 ( 60.34%) 0.7768*Si 1 s( 31.89%)p 2.10( 66.88%)d 0.04( 1.23%) 0.0000 0.0000 0.5644 0.0182 0.0013 0.0000 -0.6994 0.0596 0.0000 -0.4189 0.0242 0.0000 0.0000 0.0000 0.0991 0.0000 0.0000 0.0463 -0.0189 ( 39.66%) -0.6297* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0030 0.0298 0.0141 0.0000 42. (0.07011) BD*( 1)Si 1 - H 3 ( 60.47%) 0.7776*Si 1 s( 32.53%)p 2.04( 66.22%)d 0.04( 1.24%) 0.0000 0.0000 0.5702 0.0133 0.0010 0.0000 0.6955 -0.0615 0.0000 -0.4171 0.0263 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0467 -0.0198 ( 39.53%) -0.6287* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0030 -0.0306 0.0145 0.0000 43. (0.00037) BD*( 1)Si 1 - O 4 ( 75.93%) 0.8714*Si 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9866 0.1101 0.0000 0.0005 0.1202 0.0000 0.0000 ( 24.07%) -0.4906* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0002 0.0000 0.0000 -0.0413 0.0000 0.0000 44. (0.03228) BD*( 2)Si 1 - O 4 ( 79.02%) 0.8889*Si 1 s( 35.66%)p 1.77( 63.04%)d 0.04( 1.31%) 0.0000 -0.0001 -0.5955 0.0442 0.0036 0.0000 0.0035 0.0002 0.0000 -0.7917 0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1114 0.0257 ( 20.98%) -0.4580* O 4 s( 28.06%)p 2.56( 71.74%)d 0.01( 0.20%) 0.0000 -0.5290 0.0272 0.0000 0.0038 0.0001 0.8470 -0.0020 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0393 0.0204 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 210.2 90.0 211.7 1.4 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 329.8 90.0 328.3 1.4 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.6 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.58 1.17 0.023 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 0.85 1.61 0.033 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.61 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 8.81 0.70 0.070 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.53 1.17 0.022 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 0.86 1.61 0.034 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.57 0.69 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 8.64 0.71 0.070 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.86 0.95 0.038 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.85 0.97 0.038 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.91 6.34 0.122 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.84 3.65 0.050 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.68 19.31 0.103 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 1.48 1.13 0.037 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 7.70 0.94 0.078 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 1.82 0.76 0.034 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 10.66 0.46 0.063 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 10.25 0.48 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96531 -0.47186 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96610 -0.48064 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 1.99999 -0.30334 4. BD ( 2)Si 1 - O 4 1.98696 -0.74128 41(g),42(g) 5. CR ( 1)Si 1 2.00000 -65.31380 6. CR ( 2)Si 1 1.99934 -6.11390 44(g) 7. CR ( 3)Si 1 1.99980 -3.68446 8. CR ( 4)Si 1 1.99987 -3.68078 9. CR ( 5)Si 1 1.99959 -3.69486 43(g) 10. CR ( 1) O 4 1.99996 -18.92681 14(v) 11. LP ( 1) O 4 1.98980 -0.75010 14(v) 12. LP ( 2) O 4 1.87732 -0.25106 41(v),42(v),13(v),20(v) 13. RY*( 1)Si 1 0.03501 0.69334 14. RY*( 2)Si 1 0.00225 0.38405 15. RY*( 3)Si 1 0.00004 0.52752 16. RY*( 4)Si 1 0.00003 0.93317 17. RY*( 5)Si 1 0.00000 0.41706 18. RY*( 6)Si 1 0.00000 2.76812 19. RY*( 7)Si 1 0.00000 0.60182 20. RY*( 8)Si 1 0.00000 0.51156 21. RY*( 9)Si 1 0.00000 0.81605 22. RY*( 10)Si 1 0.00000 0.28722 23. RY*( 1) H 2 0.00064 1.10898 24. RY*( 2) H 2 0.00012 2.15719 25. RY*( 3) H 2 0.00001 2.09652 26. RY*( 4) H 2 0.00000 2.01937 27. RY*( 1) H 3 0.00067 1.11814 28. RY*( 2) H 3 0.00013 2.15428 29. RY*( 3) H 3 0.00001 2.10990 30. RY*( 4) H 3 0.00000 2.02136 31. RY*( 1) O 4 0.00177 1.13360 32. RY*( 2) O 4 0.00005 1.07004 33. RY*( 3) O 4 0.00001 1.30885 34. RY*( 4) O 4 0.00002 2.28169 35. RY*( 5) O 4 0.00000 0.95674 36. RY*( 6) O 4 0.00000 1.86205 37. RY*( 7) O 4 0.00000 1.83999 38. RY*( 8) O 4 0.00000 1.92975 39. RY*( 9) O 4 0.00000 3.55553 40. RY*( 10) O 4 0.00000 1.86566 41. BD*( 1)Si 1 - H 2 0.07243 0.21076 42. BD*( 1)Si 1 - H 3 0.07011 0.23196 43. BD*( 1)Si 1 - O 4 0.00037 -0.04912 44. BD*( 2)Si 1 - O 4 0.03228 0.22570 ------------------------------- Total Lewis 23.78404 ( 99.1002%) Valence non-Lewis 0.17520 ( 0.7300%) Rydberg non-Lewis 0.04076 ( 0.1698%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 -0.009017735 0.076945766 2 1 0.000000000 0.008149612 -0.002687818 3 1 0.000000000 0.000879421 -0.008118227 4 8 0.000000000 -0.000011298 -0.066139721 ------------------------------------------------------------------- Cartesian Forces: Max 0.076945766 RMS 0.029603987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066139721 RMS 0.025779222 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16862 R2 0.00000 0.18252 R3 0.00000 0.00000 0.49258 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.16862 0.18252 Eigenvalues --- 0.49258 RFO step: Lambda=-1.03030137D-02 EMin= 4.20159852D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04734885 RMS(Int)= 0.00097729 Iteration 2 RMS(Cart)= 0.00091475 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.00569 0.00000 -0.03178 -0.03178 2.80281 R2 2.77794 0.00485 0.00000 0.02515 0.02515 2.80309 R3 3.04321 -0.06614 0.00000 -0.13152 -0.13152 2.91169 A1 2.08584 -0.01216 0.00000 -0.07138 -0.07138 2.01445 A2 2.09867 0.00606 0.00000 0.03559 0.03559 2.13427 A3 2.09867 0.00610 0.00000 0.03579 0.03579 2.13447 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066140 0.000450 NO RMS Force 0.025779 0.000300 NO Maximum Displacement 0.074797 0.001800 NO RMS Displacement 0.047810 0.001200 NO Predicted change in Energy=-5.288452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006464 -0.435865 2 1 0 0.000000 -1.260455 -1.227911 3 1 0 0.000000 1.247298 -1.228549 4 8 0 0.000000 -0.006276 1.104938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.483182 0.000000 3 H 1.483330 2.507753 0.000000 4 O 1.540802 2.648612 2.648888 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.447570 0.000000 2 1 0 -1.253892 -1.239770 0.000000 3 1 0 1.253861 -1.240101 0.000000 4 8 0 0.000001 1.093232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.4750231 18.2529542 16.3783459 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 51.8626209315 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000332 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899611893 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000033385 0.015247299 2 1 0.000000000 0.001197426 -0.003415821 3 1 0.000000000 -0.001238261 -0.003379599 4 8 0.000000000 0.000007449 -0.008451879 ------------------------------------------------------------------- Cartesian Forces: Max 0.015247299 RMS 0.005243823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008451878 RMS 0.004434803 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.32D-03 DEPred=-5.29D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8913D-01 Trust test= 1.20D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17073 R2 -0.00068 0.18239 R3 0.00952 0.00187 0.46592 A1 -0.00184 0.00254 -0.03592 0.15065 A2 0.00093 -0.00128 0.01806 0.00468 0.15766 A3 0.00091 -0.00126 0.01786 0.00467 -0.00234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15766 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13975 0.16000 0.17039 0.18269 Eigenvalues --- 0.47218 RFO step: Lambda=-2.61391487D-04 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.17326. Iteration 1 RMS(Cart)= 0.02320654 RMS(Int)= 0.00035822 Iteration 2 RMS(Cart)= 0.00035613 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80281 0.00081 -0.00551 0.01302 0.00751 2.81032 R2 2.80309 0.00076 0.00436 -0.00080 0.00355 2.80664 R3 2.91169 -0.00845 -0.02279 0.00302 -0.01977 2.89193 A1 2.01445 -0.00658 -0.01237 -0.03128 -0.04365 1.97081 A2 2.13427 0.00330 0.00617 0.01576 0.02192 2.15619 A3 2.13447 0.00328 0.00620 0.01553 0.02173 2.15619 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008452 0.000450 NO RMS Force 0.004435 0.000300 NO Maximum Displacement 0.032146 0.001800 NO RMS Displacement 0.023369 0.001200 NO Predicted change in Energy=-3.490228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006061 -0.418853 2 1 0 0.000000 -1.245764 -1.240301 3 1 0 0.000000 1.231690 -1.239721 4 8 0 0.000000 -0.005760 1.111489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.487159 0.000000 3 H 1.485211 2.477454 0.000000 4 O 1.530342 2.658670 2.656967 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000068 -0.441684 0.000000 2 1 0 -1.239474 -1.263376 0.000000 3 1 0 1.237980 -1.262309 0.000000 4 8 0 0.000068 1.088658 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.3995125 18.3826869 16.5237415 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0975212417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899973799 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 -0.000561956 0.000244588 2 1 0.000000000 0.000943332 -0.000848438 3 1 0.000000000 -0.000380837 -0.001224426 4 8 0.000000000 -0.000000539 0.001828276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828276 RMS 0.000762244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302229 RMS 0.001283025 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.49D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 8.2261D-01 1.7280D-01 Trust test= 1.04D+00 RLast= 5.76D-02 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17031 R2 -0.00073 0.18231 R3 0.00440 -0.00129 0.61272 A1 0.00093 0.00409 -0.02753 0.12735 A2 -0.00045 -0.00205 0.01377 0.01635 0.15181 A3 -0.00048 -0.00204 0.01376 0.01630 -0.00816 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15187 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10841 0.16000 0.17028 0.18266 Eigenvalues --- 0.61502 RFO step: Lambda=-4.79454540D-05 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.22422. Iteration 1 RMS(Cart)= 0.01237935 RMS(Int)= 0.00007561 Iteration 2 RMS(Cart)= 0.00007055 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81032 -0.00032 0.00168 -0.00346 -0.00177 2.80855 R2 2.80664 0.00036 0.00080 0.00184 0.00263 2.80928 R3 2.89193 0.00183 -0.00443 0.00611 0.00168 2.89361 A1 1.97081 -0.00230 -0.00979 -0.01027 -0.02006 1.95075 A2 2.15619 0.00115 0.00492 0.00511 0.01003 2.16621 A3 2.15619 0.00115 0.00487 0.00516 0.01003 2.16623 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.016248 0.001800 NO RMS Displacement 0.012402 0.001200 NO Predicted change in Energy=-3.748085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006544 -0.412820 2 1 0 0.000000 -1.237167 -1.246140 3 1 0 0.000000 1.224070 -1.246836 4 8 0 0.000000 -0.006256 1.118410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486221 0.000000 3 H 1.486605 2.461237 0.000000 4 O 1.531230 2.665753 2.666100 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000013 -0.440938 0.000000 2 1 0 -1.230478 -1.274490 0.000000 3 1 0 1.230758 -1.274722 0.000000 4 8 0 -0.000013 1.090293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.5599460 18.3186299 16.4936637 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0652471398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. SCF Done: E(RB3LYP) = -365.900013576 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000108849 -0.000353460 2 1 0.000000000 -0.000031835 -0.000128711 3 1 0.000000000 -0.000077904 -0.000053367 4 8 0.000000000 0.000000890 0.000535538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535538 RMS 0.000193667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535538 RMS 0.000219974 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.98D-05 DEPred=-3.75D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.2261D-01 7.4482D-02 Trust test= 1.06D+00 RLast= 2.48D-02 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17166 R2 -0.00140 0.18267 R3 0.00016 0.00025 0.53897 A1 0.00362 0.00300 -0.01290 0.12369 A2 -0.00178 -0.00151 0.00644 0.01822 0.15086 A3 -0.00183 -0.00148 0.00646 0.01810 -0.00908 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15098 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10448 0.16000 0.17183 0.18297 Eigenvalues --- 0.53954 RFO step: Lambda=-4.73906917D-07 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.08179. Iteration 1 RMS(Cart)= 0.00105323 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80855 0.00010 -0.00014 0.00076 0.00062 2.80917 R2 2.80928 -0.00003 0.00022 -0.00037 -0.00015 2.80913 R3 2.89361 0.00054 0.00014 0.00080 0.00094 2.89455 A1 1.95075 -0.00017 -0.00164 0.00018 -0.00146 1.94929 A2 2.16621 0.00008 0.00082 -0.00008 0.00074 2.16695 A3 2.16623 0.00008 0.00082 -0.00010 0.00072 2.16695 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-4.671376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006463 -0.412461 2 1 0 0.000000 -1.236746 -1.246864 3 1 0 0.000000 1.223477 -1.247329 4 8 0 0.000000 -0.006164 1.119267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486549 0.000000 3 H 1.486525 2.460223 0.000000 4 O 1.531728 2.667004 2.666983 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441023 0.000000 2 1 0 -1.230120 -1.275667 0.000000 3 1 0 1.230103 -1.275651 0.000000 4 8 0 0.000001 1.090705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6963562 18.3042435 16.4833509 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0506522044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 -0.000006596 0.000020994 2 1 0.000000000 0.000010193 0.000005902 3 1 0.000000000 -0.000003511 0.000001271 4 8 0.000000000 -0.000000086 -0.000028167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028167 RMS 0.000010918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028167 RMS 0.000011641 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.51D-07 DEPred=-4.67D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.12D-03 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17495 R2 -0.00163 0.18250 R3 0.00624 0.00300 0.55664 A1 0.00184 0.00242 -0.01667 0.12125 A2 -0.00086 -0.00123 0.00839 0.01942 0.15027 A3 -0.00098 -0.00119 0.00829 0.01933 -0.00969 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15036 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 0.10076 0.16000 0.17463 0.18290 Eigenvalues --- 0.55767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96921 0.03079 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80917 -0.00001 -0.00002 -0.00005 -0.00007 2.80910 R2 2.80913 0.00000 0.00000 -0.00002 -0.00002 2.80911 R3 2.89455 -0.00003 -0.00003 -0.00002 -0.00005 2.89450 A1 1.94929 0.00000 0.00004 -0.00007 -0.00002 1.94926 A2 2.16695 0.00000 -0.00002 0.00003 0.00001 2.16696 A3 2.16695 0.00000 -0.00002 0.00003 0.00001 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.160982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6859 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1571 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.157 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006463 -0.412461 2 1 0 0.000000 -1.236746 -1.246864 3 1 0 0.000000 1.223477 -1.247329 4 8 0 0.000000 -0.006164 1.119267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486549 0.000000 3 H 1.486525 2.460223 0.000000 4 O 1.531728 2.667004 2.666983 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441023 0.000000 2 1 0 -1.230120 -1.275667 0.000000 3 1 0 1.230103 -1.275651 0.000000 4 8 0 0.000001 1.090705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6963562 18.3042435 16.4833509 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17451 -19.12320 -5.32629 -3.68924 -3.68221 Alpha occ. eigenvalues -- -3.68179 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06076 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01703 1.12577 1.15448 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07828 2.10356 Alpha virt. eigenvalues -- 2.18869 2.19268 2.51036 2.72415 2.77101 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17451 -19.12320 -5.32629 -3.68924 -3.68221 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00513 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 20 2 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 22 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 27 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 33 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 37 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 39 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 40 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 41 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68179 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 2 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 3 2PX 0.00001 0.00000 0.00000 -0.17353 0.00000 4 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.20316 0.55485 -0.00001 -0.23319 7 3PX 0.00000 0.00000 0.00001 0.41168 0.00000 8 3PY 0.03379 0.13297 -0.19008 0.00000 -0.36905 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 11 4PX 0.00000 0.00000 0.00000 0.07559 0.00000 12 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 15 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 16 5ZZ 0.00059 -0.03303 -0.03309 0.00000 0.02272 17 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 21 2S 0.00051 0.00688 0.13316 -0.23786 0.10300 22 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 23 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 26 2S 0.00051 0.00688 0.13316 0.23786 0.10299 27 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 28 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 31 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 32 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 33 2PY -0.00430 -0.11986 -0.11127 0.00001 0.54900 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00570 0.43266 -0.17435 0.00001 0.35544 36 3PX 0.00000 0.00000 0.00000 0.10653 0.00000 37 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 40 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 41 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 42 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06076 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 2 2S 0.00000 0.00000 0.00000 -0.16532 0.06630 3 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 5 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.36538 -0.18022 7 3PX 0.00000 0.00783 0.00000 -0.00001 0.00001 8 3PY 0.00000 0.00000 0.00000 -0.00784 0.33248 9 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.15862 -0.85149 11 4PX 0.00000 0.15725 0.00000 0.00000 0.00001 12 4PY 0.00000 0.00000 0.00000 0.44404 1.32498 13 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00540 0.15885 15 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 16 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06580 17 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 20 2 H 1S 0.00000 0.11650 0.00000 -0.14293 0.13124 21 2S 0.00000 0.26755 0.00000 -0.55195 0.98735 22 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 23 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 24 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 25 3 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13123 26 2S 0.00000 -0.26755 0.00000 -0.55195 0.98734 27 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 28 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 29 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.06812 0.04434 31 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 32 2PX 0.00000 0.57555 0.00000 0.00000 -0.00001 33 2PY 0.00000 0.00000 0.00000 0.22556 0.00831 34 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 35 3S 0.00000 0.00000 0.00000 -0.69299 -0.62139 36 3PX 0.00000 0.40719 0.00000 0.00000 -0.00001 37 3PY 0.00000 0.00000 0.00000 0.22726 0.02642 38 3PZ 0.37425 0.00000 -0.35737 0.00000 0.00000 39 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 40 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 41 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 42 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 Si 1S -0.00001 -0.05787 0.00000 0.00000 0.03545 2 2S 0.00001 0.05706 0.00000 0.00000 -0.04340 3 2PX -0.06167 0.00001 -0.29969 0.00000 0.00000 4 2PY -0.00003 -0.12795 0.00000 0.00000 -0.24145 5 2PZ 0.00000 0.00000 0.00000 -0.28168 0.00000 6 3S -0.00034 -1.62156 0.00002 0.00000 0.97043 7 3PX 0.17048 -0.00003 1.33180 0.00000 0.00000 8 3PY 0.00013 0.61410 -0.00001 0.00000 1.17524 9 3PZ 0.00000 0.00000 0.00000 1.25997 0.00000 10 4S 0.00046 1.97319 0.00003 0.00000 -0.91068 11 4PX 1.66021 -0.00037 -0.69148 0.00000 0.00000 12 4PY -0.00013 -0.52332 -0.00002 0.00000 -0.93482 13 4PZ 0.00000 0.00000 0.00000 -1.24330 0.00000 14 5XX 0.00000 0.02681 0.00000 0.00000 0.17398 15 5YY 0.00002 0.07583 0.00000 0.00000 -0.43293 16 5ZZ 0.00002 0.09578 0.00000 0.00000 0.14810 17 5XY 0.08556 -0.00002 -0.01931 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02325 0.00000 20 2 H 1S 0.12026 -0.03139 -0.00381 0.00000 -0.03405 21 2S 0.96885 -0.17665 0.43398 0.00000 0.15790 22 3PX 0.01104 -0.02059 -0.01250 0.00000 -0.02003 23 3PY -0.01202 -0.01012 -0.01933 0.00000 0.02000 24 3PZ 0.00000 0.00000 0.00000 0.00652 0.00000 25 3 H 1S -0.12027 -0.03134 0.00381 0.00000 -0.03405 26 2S -0.96897 -0.17622 -0.43404 0.00000 0.15792 27 3PX 0.01105 0.02059 -0.01250 0.00000 0.02003 28 3PY 0.01201 -0.01013 0.01933 0.00000 0.02000 29 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 30 4 O 1S 0.00000 0.01930 0.00000 0.00000 0.00211 31 2S 0.00000 0.00284 0.00000 0.00000 -0.06450 32 2PX -0.28840 0.00006 -0.12449 0.00000 0.00000 33 2PY -0.00001 -0.05403 0.00000 0.00000 0.32146 34 2PZ 0.00000 0.00000 0.00000 -0.03526 0.00000 35 3S -0.00007 -0.32981 0.00000 0.00000 0.20483 36 3PX -0.36499 0.00008 -0.07977 0.00000 0.00000 37 3PY 0.00002 0.09331 0.00000 0.00000 0.27874 38 3PZ 0.00000 0.00000 0.00000 0.01047 0.00000 39 4XX 0.00000 0.02287 0.00000 0.00000 -0.02555 40 4YY 0.00000 -0.00604 0.00000 0.00000 0.01343 41 4ZZ 0.00001 0.02577 0.00000 0.00000 -0.02848 42 4XY 0.00585 0.00000 -0.01833 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.02052 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.53903 0.61579 0.63468 0.64951 0.83916 1 1 Si 1S 0.00000 0.00000 0.00000 -0.00850 0.02816 2 2S 0.00000 0.00000 0.00000 -0.00682 0.01196 3 2PX 0.00000 0.00000 -0.04891 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00036 -0.12312 5 2PZ 0.00000 -0.01908 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.31828 0.82418 7 3PX 0.00000 0.00000 0.09268 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09538 1.09550 9 3PZ 0.00000 0.05632 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 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-0.05672 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 H 1S 0.50497 21 2S 0.57895 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95784 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69936 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097392 0.316986 0.316986 0.587187 2 H 0.316986 0.834246 -0.043130 -0.018302 3 H 0.316986 -0.043130 0.834242 -0.018303 4 O 0.587187 -0.018302 -0.018303 7.951274 Mulliken charges: 1 1 Si 0.681450 2 H -0.089799 3 H -0.089795 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 Electronic spatial extent (au): = 108.8162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4339 Z= 0.0000 Tot= 3.4339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8492 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.8470 ZZZ= 0.0000 XYY= 0.0001 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6047 YYYY= -97.3478 ZZZZ= -18.8626 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5135 XXZZ= -10.1592 YYZZ= -18.6253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 5.205065220443D+01 E-N=-9.737334722425D+02 KE= 3.642251898734D+02 Symmetry A' KE= 3.361721465115D+02 Symmetry A" KE= 2.805304336199D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174508 92.107198 2 O -19.123198 29.033455 3 O -5.326295 13.112942 4 O -3.689237 12.150945 5 O -3.682206 12.148801 6 O -3.681786 12.133842 7 O -0.924654 2.864780 8 O -0.526992 1.362511 9 O -0.396970 0.995975 10 O -0.353460 2.360023 11 O -0.317733 1.875577 12 O -0.284975 1.966546 13 V -0.077281 1.358141 14 V 0.002480 1.238043 15 V 0.060765 0.730871 16 V 0.136565 0.874016 17 V 0.145031 1.229902 18 V 0.215921 1.777153 19 V 0.234216 1.511901 20 V 0.365278 2.199758 21 V 0.539030 1.546782 22 V 0.615792 2.035994 23 V 0.634680 1.550838 24 V 0.649512 1.536770 25 V 0.839157 2.299556 26 V 0.961216 2.496464 27 V 1.006269 3.311984 28 V 1.017032 3.404125 29 V 1.125772 4.009139 30 V 1.154482 2.691739 31 V 1.214255 2.177334 32 V 1.827950 2.803071 33 V 1.836335 2.820563 34 V 1.900763 2.830794 35 V 2.008962 3.054444 36 V 2.078282 2.920776 37 V 2.103565 3.056298 38 V 2.188689 3.246543 39 V 2.192678 3.130461 40 V 2.510360 4.305394 41 V 2.724150 4.463043 42 V 2.771012 3.947707 43 V 2.996505 7.677763 44 V 3.609140 9.845094 Total kinetic energy from orbitals= 3.642251898734D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2SiO optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24823 2 Si 1 S Cor( 2S) 1.99940 -6.15229 3 Si 1 S Val( 3S) 0.93768 -0.27611 4 Si 1 S Ryd( 4S) 0.00212 0.33588 5 Si 1 S Ryd( 5S) 0.00002 2.77319 6 Si 1 px Cor( 2p) 1.99986 -3.67666 7 Si 1 px Val( 3p) 0.66281 0.03875 8 Si 1 px Ryd( 4p) 0.01011 0.23750 9 Si 1 py Cor( 2p) 1.99977 -3.67044 10 Si 1 py Val( 3p) 0.42688 0.06116 11 Si 1 py Ryd( 4p) 0.00339 0.28393 12 Si 1 pz Cor( 2p) 1.99956 -3.68671 13 Si 1 pz Val( 3p) 0.43861 -0.10672 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02664 1.08800 16 Si 1 dxz Ryd( 3d) 0.00000 0.60424 17 Si 1 dyz Ryd( 3d) 0.00867 0.76939 18 Si 1 dx2y2 Ryd( 3d) 0.00637 1.10471 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83063 20 H 2 S Val( 1S) 1.23338 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79836 22 H 2 px Ryd( 2p) 0.00135 2.38200 23 H 2 py Ryd( 2p) 0.00039 2.21608 24 H 2 pz Ryd( 2p) 0.00000 2.02684 25 H 3 S Val( 1S) 1.23338 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00135 2.38201 28 H 3 py Ryd( 2p) 0.00039 2.21609 29 H 3 pz Ryd( 2p) 0.00000 2.02684 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85225 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.85446 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04120 36 O 4 py Val( 2p) 1.73351 -0.33607 37 O 4 py Ryd( 3p) 0.00018 1.01004 38 O 4 pz Val( 2p) 1.54552 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95420 40 O 4 dxy Ryd( 3d) 0.00401 1.97472 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95148 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24425 44 O 4 dz2 Ryd( 3d) 0.00090 1.96115 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47235 9.99859 2.46598 0.06307 12.52765 H 2 -0.23566 0.00000 1.23338 0.00228 1.23566 H 3 -0.23566 0.00000 1.23338 0.00228 1.23566 O 4 -1.00103 1.99995 6.98573 0.01535 9.00103 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63888 0.36112 6 5 0 1 2 1 0.05 2(2) 1.90 23.63888 0.36112 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18692 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96765) BD ( 1)Si 1 - H 2 ( 38.82%) 0.6230*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0176 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 2. (1.96765) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 3. (2.00000) BD ( 1)Si 1 - O 4 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 4. (1.98987) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 80.36%) 0.8964* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 18. (0.00000) RY*( 6)Si 1 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 22. (0.00000) RY*(10)Si 1 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 23. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0796 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p99.29( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p99.29( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00208) RY*( 1) O 4 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.46( 14.07%)d87.33( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 39. (0.00000) RY*( 9) O 4 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 40. (0.00000) RY*(10) O 4 s( 1.16%)p 0.00( 0.00%)d85.53( 98.84%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 61.18%) 0.7822*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0176 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 43. (0.00040) BD*( 1)Si 1 - O 4 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 44. (0.02684) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 19.64%) -0.4432* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 214.2 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.8 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96765 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96765 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24823 6. CR ( 2)Si 1 1.99940 -6.15224 44(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 44(g) 9. CR ( 5)Si 1 1.99956 -3.68671 43(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),41(v),42(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),20(v) 36(g) 13. RY*( 1)Si 1 0.03654 0.81058 14. RY*( 2)Si 1 0.00316 0.39379 15. RY*( 3)Si 1 0.00004 0.58774 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.38333 18. RY*( 6)Si 1 0.00000 2.72216 19. RY*( 7)Si 1 0.00000 0.60424 20. RY*( 8)Si 1 0.00000 0.46221 21. RY*( 9)Si 1 0.00000 0.74720 22. RY*( 10)Si 1 0.00000 0.35752 23. RY*( 1) H 2 0.00067 1.18819 24. RY*( 2) H 2 0.00014 2.12183 25. RY*( 3) H 2 0.00000 2.08403 26. RY*( 4) H 2 0.00000 2.02684 27. RY*( 1) H 3 0.00067 1.18820 28. RY*( 2) H 3 0.00014 2.12183 29. RY*( 3) H 3 0.00000 2.08404 30. RY*( 4) H 3 0.00000 2.02684 31. RY*( 1) O 4 0.00208 1.14738 32. RY*( 2) O 4 0.00008 1.13383 33. RY*( 3) O 4 0.00002 2.27089 34. RY*( 4) O 4 0.00000 3.55831 35. RY*( 5) O 4 0.00000 0.95422 36. RY*( 6) O 4 0.00000 1.86972 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95300 39. RY*( 9) O 4 0.00000 1.30200 40. RY*( 10) O 4 0.00000 1.86133 41. BD*( 1)Si 1 - H 2 0.07984 0.22900 42. BD*( 1)Si 1 - H 3 0.07984 0.22902 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27780 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18692 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|ASP216|0 2-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||H2SiO optimisation||0,1|Si,0.,-0.0064629 555,-0.412460819|H,0.,-1.2367464866,-1.2468643866|H,0.,1.2234768716,-1 .2473292401|O,0.,-0.0061640695,1.1192673657||Version=EM64W-G09RevD.01| State=1-A'|HF=-365.900014|RMSD=2.496e-009|RMSF=1.092e-005|Dipole=0.,-0 .0002519,-1.3510187|Quadrupole=1.6984693,0.0464431,-1.7449124,0.,0.,-0 .0003787|PG=CS [SG(H2O1Si1)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:20:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" ------------------ H2SiO optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.,-0.0064629555,-0.412460819 H,0,0.,-1.2367464866,-1.2468643866 H,0,0.,1.2234768716,-1.2473292401 O,0,0.,-0.0061640695,1.1192673657 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.6859 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1571 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.157 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.006463 -0.412461 2 1 0 0.000000 -1.236746 -1.246864 3 1 0 0.000000 1.223477 -1.247329 4 8 0 0.000000 -0.006164 1.119267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486549 0.000000 3 H 1.486525 2.460223 0.000000 4 O 1.531728 2.667004 2.666983 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441023 0.000000 2 1 0 -1.230120 -1.275667 0.000000 3 1 0 1.230103 -1.275651 0.000000 4 8 0 0.000001 1.090705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6963562 18.3042435 16.4833509 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0506522044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Year 1\Molecular Modelling\1styearlab\asp216_h2sio_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (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') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 44 NOA= 12 NOB= 12 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1358728. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 3.92D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 1.47D-03 1.71D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.16D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 22.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (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') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17451 -19.12320 -5.32629 -3.68924 -3.68221 Alpha occ. eigenvalues -- -3.68179 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06076 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01703 1.12577 1.15448 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07828 2.10356 Alpha virt. eigenvalues -- 2.18869 2.19268 2.51036 2.72415 2.77101 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17451 -19.12320 -5.32629 -3.68924 -3.68221 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00513 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 20 2 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 22 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 27 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 33 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 37 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 39 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 40 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 41 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68179 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 2 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 3 2PX 0.00001 0.00000 0.00000 -0.17353 0.00000 4 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.20316 0.55485 -0.00001 -0.23319 7 3PX 0.00000 0.00000 0.00001 0.41168 0.00000 8 3PY 0.03379 0.13297 -0.19008 0.00000 -0.36905 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 11 4PX 0.00000 0.00000 0.00000 0.07559 0.00000 12 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 15 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 16 5ZZ 0.00059 -0.03303 -0.03309 0.00000 0.02272 17 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 21 2S 0.00051 0.00688 0.13316 -0.23786 0.10300 22 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 23 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 26 2S 0.00051 0.00688 0.13316 0.23786 0.10299 27 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 28 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 31 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 32 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 33 2PY -0.00430 -0.11986 -0.11127 0.00001 0.54900 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00570 0.43266 -0.17435 0.00001 0.35544 36 3PX 0.00000 0.00000 0.00000 0.10653 0.00000 37 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 40 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 41 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 42 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06076 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 2 2S 0.00000 0.00000 0.00000 -0.16532 0.06630 3 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 5 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.36538 -0.18022 7 3PX 0.00000 0.00783 0.00000 -0.00001 0.00001 8 3PY 0.00000 0.00000 0.00000 -0.00784 0.33248 9 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.15862 -0.85149 11 4PX 0.00000 0.15725 0.00000 0.00000 0.00001 12 4PY 0.00000 0.00000 0.00000 0.44404 1.32498 13 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00540 0.15885 15 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 16 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06580 17 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 20 2 H 1S 0.00000 0.11650 0.00000 -0.14293 0.13124 21 2S 0.00000 0.26755 0.00000 -0.55195 0.98735 22 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 23 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 24 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 25 3 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13123 26 2S 0.00000 -0.26755 0.00000 -0.55195 0.98734 27 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 28 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 29 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.06812 0.04434 31 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 32 2PX 0.00000 0.57555 0.00000 0.00000 -0.00001 33 2PY 0.00000 0.00000 0.00000 0.22556 0.00831 34 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 35 3S 0.00000 0.00000 0.00000 -0.69299 -0.62139 36 3PX 0.00000 0.40719 0.00000 0.00000 -0.00001 37 3PY 0.00000 0.00000 0.00000 0.22726 0.02642 38 3PZ 0.37425 0.00000 -0.35737 0.00000 0.00000 39 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 40 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 41 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 42 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 Si 1S -0.00001 -0.05787 0.00000 0.00000 0.03545 2 2S 0.00001 0.05706 0.00000 0.00000 -0.04340 3 2PX -0.06167 0.00001 -0.29969 0.00000 0.00000 4 2PY -0.00003 -0.12795 0.00000 0.00000 -0.24145 5 2PZ 0.00000 0.00000 0.00000 -0.28168 0.00000 6 3S -0.00034 -1.62156 0.00002 0.00000 0.97043 7 3PX 0.17048 -0.00003 1.33180 0.00000 0.00000 8 3PY 0.00013 0.61410 -0.00001 0.00000 1.17524 9 3PZ 0.00000 0.00000 0.00000 1.25997 0.00000 10 4S 0.00046 1.97319 0.00003 0.00000 -0.91068 11 4PX 1.66021 -0.00037 -0.69148 0.00000 0.00000 12 4PY -0.00013 -0.52332 -0.00002 0.00000 -0.93482 13 4PZ 0.00000 0.00000 0.00000 -1.24330 0.00000 14 5XX 0.00000 0.02681 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-0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03889 36 3PX -0.01106 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65634 34 2PZ 0.00000 0.00000 0.00000 0.57912 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.35431 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28012 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07786 7 3PX 0.67528 8 3PY 0.62579 9 3PZ 0.35750 10 4S 0.18388 11 4PX 0.12212 12 4PY 0.01199 13 4PZ 0.16738 14 5XX -0.00297 15 5YY 0.02929 16 5ZZ -0.05672 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 H 1S 0.50497 21 2S 0.57895 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95784 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69936 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097392 0.316986 0.316986 0.587187 2 H 0.316986 0.834246 -0.043130 -0.018302 3 H 0.316986 -0.043130 0.834242 -0.018303 4 O 0.587187 -0.018302 -0.018303 7.951274 Mulliken charges: 1 1 Si 0.681450 2 H -0.089799 3 H -0.089795 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 APT charges: 1 1 Si 1.061116 2 H -0.220139 3 H -0.220136 4 O -0.620841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620841 4 O -0.620841 Electronic spatial extent (au): = 108.8162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4339 Z= 0.0000 Tot= 3.4339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8492 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.8470 ZZZ= 0.0000 XYY= 0.0001 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6047 YYYY= -97.3478 ZZZZ= -18.8626 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5135 XXZZ= -10.1592 YYZZ= -18.6253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 5.205065220443D+01 E-N=-9.737334721342D+02 KE= 3.642251898232D+02 Symmetry A' KE= 3.361721464628D+02 Symmetry A" KE= 2.805304336045D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174508 92.107198 2 O -19.123198 29.033455 3 O -5.326295 13.112942 4 O -3.689237 12.150945 5 O -3.682206 12.148801 6 O -3.681786 12.133842 7 O -0.924654 2.864780 8 O -0.526992 1.362511 9 O -0.396970 0.995975 10 O -0.353460 2.360023 11 O -0.317733 1.875577 12 O -0.284975 1.966546 13 V -0.077281 1.358141 14 V 0.002480 1.238043 15 V 0.060765 0.730871 16 V 0.136565 0.874016 17 V 0.145031 1.229902 18 V 0.215921 1.777153 19 V 0.234216 1.511901 20 V 0.365278 2.199758 21 V 0.539030 1.546782 22 V 0.615792 2.035994 23 V 0.634680 1.550838 24 V 0.649512 1.536770 25 V 0.839157 2.299556 26 V 0.961216 2.496464 27 V 1.006269 3.311984 28 V 1.017032 3.404125 29 V 1.125772 4.009139 30 V 1.154482 2.691739 31 V 1.214255 2.177334 32 V 1.827950 2.803071 33 V 1.836335 2.820563 34 V 1.900763 2.830794 35 V 2.008962 3.054444 36 V 2.078282 2.920776 37 V 2.103565 3.056298 38 V 2.188689 3.246543 39 V 2.192678 3.130461 40 V 2.510360 4.305394 41 V 2.724150 4.463043 42 V 2.771012 3.947707 43 V 2.996505 7.677763 44 V 3.609140 9.845094 Total kinetic energy from orbitals= 3.642251898232D+02 Exact polarizability: 23.282 0.000 28.112 0.000 0.000 16.820 Approx polarizability: 29.776 0.000 52.147 0.000 0.000 22.526 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2SiO optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24823 2 Si 1 S Cor( 2S) 1.99940 -6.15229 3 Si 1 S Val( 3S) 0.93768 -0.27611 4 Si 1 S Ryd( 4S) 0.00212 0.33588 5 Si 1 S Ryd( 5S) 0.00002 2.77319 6 Si 1 px Cor( 2p) 1.99986 -3.67666 7 Si 1 px Val( 3p) 0.66281 0.03875 8 Si 1 px Ryd( 4p) 0.01011 0.23750 9 Si 1 py Cor( 2p) 1.99977 -3.67044 10 Si 1 py Val( 3p) 0.42688 0.06116 11 Si 1 py Ryd( 4p) 0.00339 0.28393 12 Si 1 pz Cor( 2p) 1.99956 -3.68671 13 Si 1 pz Val( 3p) 0.43861 -0.10672 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02664 1.08800 16 Si 1 dxz Ryd( 3d) 0.00000 0.60424 17 Si 1 dyz Ryd( 3d) 0.00867 0.76939 18 Si 1 dx2y2 Ryd( 3d) 0.00637 1.10471 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83063 20 H 2 S Val( 1S) 1.23338 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79836 22 H 2 px Ryd( 2p) 0.00135 2.38200 23 H 2 py Ryd( 2p) 0.00039 2.21608 24 H 2 pz Ryd( 2p) 0.00000 2.02684 25 H 3 S Val( 1S) 1.23338 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00135 2.38201 28 H 3 py Ryd( 2p) 0.00039 2.21609 29 H 3 pz Ryd( 2p) 0.00000 2.02684 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85225 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.85446 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04120 36 O 4 py Val( 2p) 1.73351 -0.33607 37 O 4 py Ryd( 3p) 0.00018 1.01004 38 O 4 pz Val( 2p) 1.54552 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95420 40 O 4 dxy Ryd( 3d) 0.00401 1.97472 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95148 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24425 44 O 4 dz2 Ryd( 3d) 0.00090 1.96115 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47235 9.99859 2.46598 0.06307 12.52765 H 2 -0.23566 0.00000 1.23338 0.00228 1.23566 H 3 -0.23566 0.00000 1.23338 0.00228 1.23566 O 4 -1.00103 1.99995 6.98573 0.01535 9.00103 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63888 0.36112 6 5 0 1 2 1 0.05 2(2) 1.90 23.63888 0.36112 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18692 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96765) BD ( 1)Si 1 - H 2 ( 38.82%) 0.6230*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0176 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 2. (1.96765) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 3. (2.00000) BD ( 1)Si 1 - O 4 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 4. (1.98987) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 80.36%) 0.8964* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 18. (0.00000) RY*( 6)Si 1 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 22. (0.00000) RY*(10)Si 1 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 23. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0796 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p99.29( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p99.29( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00208) RY*( 1) O 4 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.46( 14.07%)d87.33( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 39. (0.00000) RY*( 9) O 4 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 40. (0.00000) RY*(10) O 4 s( 1.16%)p 0.00( 0.00%)d85.53( 98.84%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 61.18%) 0.7822*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0176 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 43. (0.00040) BD*( 1)Si 1 - O 4 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 44. (0.02684) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 19.64%) -0.4432* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 214.2 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.8 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96765 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96765 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24823 6. CR ( 2)Si 1 1.99940 -6.15224 44(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 44(g) 9. CR ( 5)Si 1 1.99956 -3.68671 43(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),41(v),42(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),20(v) 36(g) 13. RY*( 1)Si 1 0.03654 0.81058 14. RY*( 2)Si 1 0.00316 0.39379 15. RY*( 3)Si 1 0.00004 0.58774 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.38333 18. RY*( 6)Si 1 0.00000 2.72216 19. RY*( 7)Si 1 0.00000 0.60424 20. RY*( 8)Si 1 0.00000 0.46221 21. RY*( 9)Si 1 0.00000 0.74720 22. RY*( 10)Si 1 0.00000 0.35752 23. RY*( 1) H 2 0.00067 1.18819 24. RY*( 2) H 2 0.00014 2.12183 25. RY*( 3) H 2 0.00000 2.08403 26. RY*( 4) H 2 0.00000 2.02684 27. RY*( 1) H 3 0.00067 1.18820 28. RY*( 2) H 3 0.00014 2.12183 29. RY*( 3) H 3 0.00000 2.08404 30. RY*( 4) H 3 0.00000 2.02684 31. RY*( 1) O 4 0.00208 1.14738 32. RY*( 2) O 4 0.00008 1.13383 33. RY*( 3) O 4 0.00002 2.27089 34. RY*( 4) O 4 0.00000 3.55831 35. RY*( 5) O 4 0.00000 0.95422 36. RY*( 6) O 4 0.00000 1.86972 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95300 39. RY*( 9) O 4 0.00000 1.30200 40. RY*( 10) O 4 0.00000 1.86133 41. BD*( 1)Si 1 - H 2 0.07984 0.22900 42. BD*( 1)Si 1 - H 3 0.07984 0.22902 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27780 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18692 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6367 -2.6631 0.0011 0.0051 0.0055 6.5430 Low frequencies --- 698.6577 712.1221 1037.9905 Diagonal vibrational polarizability: 4.2371350 2.8286179 3.2312820 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 -- 698.6576 712.1221 1037.9905 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3476 0.3771 0.6813 IR Inten -- 58.6098 61.2037 55.3400 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.70 -0.34 0.62 0.00 -0.39 0.59 0.00 3 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 0.39 0.59 0.00 4 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.07 0.00 4 5 6 A' A' A' Frequencies -- 1219.2201 2230.6334 2247.6435 Red. masses -- 10.3834 1.0333 1.0568 Frc consts -- 9.0940 3.0293 3.1455 IR Inten -- 64.9630 49.9779 185.7037 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 2 1 0.44 -0.21 0.00 0.59 0.39 0.00 0.58 0.39 0.00 3 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 4 8 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89186 98.59687 109.48873 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.95216 0.87846 0.79108 Rotational constants (GHZ): 165.69636 18.30424 16.48335 Zero-point vibrational energy 48725.5 (Joules/Mol) 11.64567 (Kcal/Mol) Vibrational temperatures: 1005.21 1024.58 1493.43 1754.18 3209.38 (Kelvin) 3233.85 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004728 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904742 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 57.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.814 2.177 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149492D+03 2.174619 5.007245 Total V=0 0.513980D+11 10.710947 24.662866 Vib (Bot) 0.314188D-08 -8.502810 -19.578443 Vib (V=0) 0.108023D+01 0.033518 0.077178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388163D+04 3.589014 8.264009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 -0.000006586 0.000020996 2 1 0.000000000 0.000010189 0.000005900 3 1 0.000000000 -0.000003515 0.000001273 4 8 0.000000000 -0.000000087 -0.000028169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028169 RMS 0.000010917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028169 RMS 0.000011641 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: R1 R2 R3 A1 A2 R1 0.18453 R2 0.00100 0.18455 R3 0.00401 0.00401 0.57159 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 0.10556 0.11933 0.18356 0.18593 Eigenvalues --- 0.57203 Angle between quadratic step and forces= 30.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.23D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80917 -0.00001 0.00000 -0.00006 -0.00006 2.80911 R2 2.80913 0.00000 0.00000 -0.00002 -0.00002 2.80911 R3 2.89455 -0.00003 0.00000 -0.00005 -0.00005 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16695 0.00000 0.00000 0.00001 0.00001 2.16696 A3 2.16695 0.00000 0.00000 0.00001 0.00001 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.111201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6859 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1571 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.157 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|ASP216|0 2-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||H2SiO optimisation||0,1|Si,0.,-0.0064629555,-0.4124608 19|H,0.,-1.2367464866,-1.2468643866|H,0.,1.2234768716,-1.2473292401|O, 0.,-0.0061640695,1.1192673657||Version=EM64W-G09RevD.01|State=1-A'|HF= -365.900014|RMSD=7.131e-010|RMSF=1.092e-005|ZeroPoint=0.0185586|Therma l=0.0216599|Dipole=0.,-0.0002519,-1.3510187|DipoleDeriv=0.848464,0.,0. ,0.,1.286804,-0.0000382,0.,-0.0000343,1.0480806,-0.1235462,0.,0.,0.,-0 .2958959,-0.007773,0.,-0.0586142,-0.2409754,-0.123543,0.,0.,0.,-0.2958 688,0.0077877,0.,0.0586273,-0.240997,-0.6013748,0.,0.,0.,-0.6950394,0. 0000236,0.,0.0000212,-0.5661082|Polar=16.8204408,0.,23.2816356,0.,0.00 11402,28.1122842|PG=CS [SG(H2O1Si1)]|NImag=0||0.07350289,0.,0.32091765 ,0.,0.00006577,0.70938119,-0.02378324,0.,0.,0.00769716,0.,-0.13821361, -0.06587733,0.,0.13673213,0.,-0.06604552,-0.07579320,0.,0.07218450,0.0 7558514,-0.02378075,0.,0.,0.00769749,0.,0.,0.00769452,0.,-0.13817498,0 .06591182,0.,-0.00653044,0.00616329,0.,0.13668849,0.,0.06607953,-0.075 84918,0.,-0.00615813,0.00713313,0.,-0.07221812,0.07564611,-0.02593890, 0.,0.,0.00838859,0.,0.,0.00838875,0.,0.,0.00916157,0.,-0.04452906,-0.0 0010026,0.,0.00801192,-0.01230227,0.,0.00801693,0.01229672,0.,0.028500 21,0.,-0.00009978,-0.55773881,0.,-0.00014903,-0.00692507,0.,0.00014301 ,-0.00693005,0.,0.00010581,0.57159393||0.,0.00000659,-0.00002100,0.,-0 .00001019,-0.00000590,0.,0.00000352,-0.00000127,0.,0.00000009,0.000028 17|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:20:30 2017.