Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. 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 09-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\1st Yr Lab\bani_sih4_optf_pop.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; -------------------------- pkelis silane optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. -0.00056 H 0. 1.38594 -0.49052 H 0. 0. 1.47944 H -1.20026 -0.69297 -0.49052 H 1.20026 -0.69297 -0.49052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.48 estimate D2E/DX2 ! ! R3 R(1,4) 1.47 estimate D2E/DX2 ! ! R4 R(1,5) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4697 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4728 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4728 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4697 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4697 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4728 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -119.9981 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 119.9981 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0038 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 119.9981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 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 -0.000556 2 1 0 0.000000 1.385943 -0.490518 3 1 0 0.000000 0.000000 1.479444 4 1 0 -1.200262 -0.692971 -0.490518 5 1 0 1.200262 -0.692971 -0.490518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.480000 2.408649 0.000000 4 H 1.470000 2.400523 2.408649 0.000000 5 H 1.470000 2.400523 2.408649 2.400523 0.000000 Stoichiometry H4Si Framework group C3V[C3(HSi),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000562 2 1 0 0.000000 1.385943 0.490524 3 1 0 0.000000 0.000000 -1.479438 4 1 0 1.200261 -0.692971 0.490524 5 1 0 -1.200261 -0.692971 0.490524 --------------------------------------------------------------------- Rotational constants (GHZ): 87.0202467 86.5795648 86.5795648 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4455031039 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 39 RedAO= T EigKep= 1.29D-02 NBF= 27 12 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 27 12 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 (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1193396. 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) = -291.887787697 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12204 -5.27786 -3.63582 -3.63582 -3.63582 Alpha occ. eigenvalues -- -0.54914 -0.35317 -0.35317 -0.35208 Alpha virt. eigenvalues -- 0.05136 0.05197 0.05197 0.12850 0.22004 Alpha virt. eigenvalues -- 0.23500 0.23530 0.23530 0.55556 0.55556 Alpha virt. eigenvalues -- 0.65846 0.65846 0.65893 0.97848 1.13652 Alpha virt. eigenvalues -- 1.14401 1.14401 1.97478 1.97572 1.97572 Alpha virt. eigenvalues -- 2.18023 2.18023 2.18160 2.24312 2.24312 Alpha virt. eigenvalues -- 2.44559 2.77559 2.78498 2.78498 3.03772 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -66.12204 -5.27786 -3.63582 -3.63582 -3.63582 1 1 Si 1S 0.99660 -0.26805 -0.00001 0.00000 0.00000 2 2S 0.01293 1.02332 0.00004 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99144 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99144 5 2PZ 0.00000 -0.00005 0.99144 0.00000 0.00000 6 3S -0.02765 0.07874 0.00006 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03163 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03163 9 3PZ 0.00000 -0.00001 0.03164 0.00000 0.00000 10 4S 0.00423 -0.01634 0.00010 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00785 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00785 13 4PZ -0.00001 0.00003 -0.00789 0.00000 0.00000 14 5XX 0.00974 -0.01950 0.00045 0.00000 -0.00067 15 5YY 0.00974 -0.01950 0.00045 0.00000 0.00067 16 5ZZ 0.00974 -0.01949 -0.00098 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00077 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00054 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00054 20 2 H 1S 0.00014 -0.00062 -0.00021 0.00000 -0.00058 21 2S 0.00006 0.00013 -0.00034 0.00000 -0.00088 22 3PX 0.00000 0.00000 0.00000 -0.00035 0.00000 23 3PY 0.00015 -0.00041 -0.00011 0.00000 -0.00066 24 3PZ 0.00005 -0.00015 -0.00039 0.00000 -0.00011 25 3 H 1S 0.00015 -0.00065 0.00071 0.00000 0.00000 26 2S 0.00005 0.00018 0.00083 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.00036 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00036 29 3PZ -0.00016 0.00039 -0.00060 0.00000 0.00000 30 4 H 1S 0.00014 -0.00062 -0.00021 -0.00051 0.00029 31 2S 0.00006 0.00013 -0.00034 -0.00076 0.00044 32 3PX 0.00013 -0.00036 -0.00009 -0.00058 0.00013 33 3PY -0.00008 0.00021 0.00005 0.00013 -0.00043 34 3PZ 0.00005 -0.00015 -0.00039 -0.00009 0.00005 35 5 H 1S 0.00014 -0.00062 -0.00021 0.00051 0.00029 36 2S 0.00006 0.00013 -0.00034 0.00076 0.00044 37 3PX -0.00013 0.00036 0.00009 -0.00058 -0.00013 38 3PY -0.00008 0.00021 0.00005 -0.00013 -0.00043 39 3PZ 0.00005 -0.00015 -0.00039 0.00009 0.00005 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.54914 -0.35317 -0.35317 -0.35208 0.05136 1 1 Si 1S 0.05932 0.00000 0.00000 -0.00015 -0.00092 2 2S -0.27552 0.00000 0.00000 0.00068 0.00311 3 2PX 0.00000 0.00000 -0.17108 0.00000 0.00000 4 2PY 0.00000 -0.17108 0.00000 0.00000 0.00000 5 2PZ -0.00094 0.00000 0.00000 -0.17037 -0.09711 6 3S 0.58189 0.00000 0.00000 -0.00153 -0.01621 7 3PX 0.00000 0.00000 0.40203 0.00000 0.00000 8 3PY 0.00000 0.40203 0.00000 0.00000 0.00000 9 3PZ 0.00171 0.00000 0.00000 0.40109 0.30524 10 4S 0.13640 0.00000 0.00000 -0.00234 0.00758 11 4PX 0.00000 0.00000 0.08911 0.00000 0.00000 12 4PY 0.00000 0.08911 0.00000 0.00000 0.00000 13 4PZ -0.00001 0.00000 0.00000 0.09023 1.32927 14 5XX -0.01303 -0.05317 0.00000 0.03724 -0.07092 15 5YY -0.01303 0.05317 0.00000 0.03724 -0.07092 16 5ZZ -0.01361 0.00000 0.00000 -0.07486 0.14330 17 5XY 0.00000 0.00000 -0.06139 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.04349 0.00000 0.00000 19 5YZ 0.00000 0.04349 0.00000 0.00000 0.00000 20 2 H 1S 0.13000 0.28305 0.00000 0.09933 -0.05023 21 2S 0.08857 0.30981 0.00000 0.10906 -0.37507 22 3PX 0.00000 0.00000 0.00357 0.00000 0.00000 23 3PY -0.01075 -0.00882 0.00000 -0.00434 -0.00511 24 3PZ -0.00380 -0.00437 0.00000 0.00205 0.01632 25 3 H 1S 0.12730 0.00000 0.00000 -0.30020 0.15657 26 2S 0.08725 0.00000 0.00000 -0.33047 1.14133 27 3PX 0.00000 0.00000 0.00351 0.00000 0.00000 28 3PY 0.00000 0.00351 0.00000 0.00000 0.00000 29 3PZ 0.01120 0.00000 0.00000 -0.01042 0.00117 30 4 H 1S 0.13000 -0.14152 0.24513 0.09933 -0.05023 31 2S 0.08857 -0.15491 0.26831 0.10906 -0.37507 32 3PX -0.00931 0.00536 -0.00572 -0.00376 -0.00443 33 3PY 0.00538 0.00047 0.00536 0.00217 0.00256 34 3PZ -0.00380 0.00219 -0.00379 0.00205 0.01632 35 5 H 1S 0.13000 -0.14152 -0.24513 0.09933 -0.05023 36 2S 0.08857 -0.15491 -0.26831 0.10906 -0.37507 37 3PX 0.00931 -0.00536 -0.00572 0.00376 0.00443 38 3PY 0.00538 0.00047 -0.00536 0.00217 0.00256 39 3PZ -0.00380 0.00219 0.00379 0.00205 0.01632 11 12 13 14 15 (E)--V (E)--V (A1)--V (A1)--V (A1)--V Eigenvalues -- 0.05197 0.05197 0.12850 0.22004 0.23500 1 1 Si 1S 0.00000 0.00000 0.07560 -0.01331 -0.00057 2 2S 0.00000 0.00000 -0.17776 -0.12879 -0.01110 3 2PX -0.09537 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.09537 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00097 0.02237 -0.28843 6 3S 0.00000 0.00000 1.65531 -0.95804 -0.06445 7 3PX 0.30115 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.30115 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00363 -0.09668 1.29051 10 4S 0.00000 0.00000 -0.24214 3.90527 0.31591 11 4PX 1.33691 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.33691 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.02632 0.07804 -0.96817 14 5XX 0.00000 0.10145 -0.04053 0.05201 -0.00195 15 5YY 0.00000 -0.10145 -0.04053 0.05201 -0.00195 16 5ZZ 0.00000 0.00000 -0.03565 0.05156 0.01574 17 5XY 0.11714 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.08258 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.08258 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.14593 -0.08093 -0.14673 -0.00249 21 2S 0.00000 -1.07578 -0.48185 -1.10941 -0.19957 22 3PX 0.01812 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00329 -0.01471 0.01065 -0.01028 24 3PZ 0.00000 -0.00524 -0.00495 0.00299 0.00687 25 3 H 1S 0.00000 0.00000 -0.07835 -0.14419 -0.04023 26 2S 0.00000 0.00000 -0.45686 -1.13399 0.21766 27 3PX 0.01803 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.01803 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.01592 -0.00842 -0.02558 30 4 H 1S -0.12638 0.07296 -0.08093 -0.14673 -0.00249 31 2S -0.93165 0.53789 -0.48185 -1.10941 -0.19957 32 3PX 0.00699 0.00642 -0.01274 0.00922 -0.00890 33 3PY 0.00642 0.01441 0.00736 -0.00532 0.00514 34 3PZ -0.00454 0.00262 -0.00495 0.00299 0.00687 35 5 H 1S 0.12638 0.07296 -0.08093 -0.14673 -0.00249 36 2S 0.93165 0.53789 -0.48185 -1.10941 -0.19957 37 3PX 0.00699 -0.00642 0.01274 -0.00922 0.00890 38 3PY -0.00642 0.01441 0.00736 -0.00532 0.00514 39 3PZ 0.00454 0.00262 -0.00495 0.00299 0.00687 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.23530 0.23530 0.55556 0.55556 0.65846 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.28943 0.00000 0.00015 0.00000 -0.03458 4 2PY 0.00000 -0.28943 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.29591 0.00000 -0.00085 0.00000 0.02488 8 3PY 0.00000 1.29591 0.00000 -0.00085 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX -0.95924 0.00000 -0.00169 0.00000 -1.04645 12 4PY 0.00000 -0.95924 0.00000 -0.00169 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00996 0.00000 0.47898 0.00000 15 5YY 0.00000 -0.00996 0.00000 -0.47898 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.01150 0.00000 0.55307 0.00000 0.71758 18 5XZ -0.00774 0.00000 0.77988 0.00000 -0.50962 19 5YZ 0.00000 -0.00774 0.00000 0.77988 0.00000 20 2 H 1S 0.00000 0.02669 0.00000 -0.00064 0.00000 21 2S 0.00000 -0.30958 0.00000 0.00284 0.00000 22 3PX 0.01075 0.00000 0.06367 0.00000 0.02509 23 3PY 0.00000 -0.02047 0.00000 -0.02117 0.00000 24 3PZ 0.00000 -0.01103 0.00000 0.06007 0.00000 25 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.01051 0.00000 -0.06339 0.00000 0.02490 28 3PY 0.00000 0.01051 0.00000 -0.06339 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02312 -0.01335 -0.00055 0.00032 -0.36104 31 2S -0.26810 0.15479 0.00246 -0.00142 1.25739 32 3PX -0.01267 0.01352 0.00004 0.03674 0.02039 33 3PY 0.01352 0.00294 0.03674 0.04246 0.00272 34 3PZ -0.00955 0.00551 0.05202 -0.03003 -0.00211 35 5 H 1S -0.02312 -0.01335 0.00055 0.00032 0.36104 36 2S 0.26810 0.15479 -0.00246 -0.00142 -1.25739 37 3PX -0.01267 -0.01352 0.00004 -0.03674 0.02039 38 3PY -0.01352 0.00294 -0.03674 0.04246 -0.00272 39 3PZ 0.00955 0.00551 -0.05202 -0.03003 0.00211 21 22 23 24 25 (E)--V (A1)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.65846 0.65893 0.97848 1.13652 1.14401 1 1 Si 1S 0.00000 0.00007 -0.02880 0.00067 0.00000 2 2S 0.00000 0.00068 0.08759 -0.00282 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.10578 4 2PY -0.03458 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.03463 -0.00133 -0.10449 0.00000 6 3S 0.00000 0.00403 -0.65077 0.01324 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.31663 8 3PY 0.02488 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.02814 0.00456 0.30893 0.00000 10 4S 0.00000 0.02051 3.18341 -0.04135 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.40381 12 4PY -1.04645 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.04094 -0.00406 -0.40431 0.00000 14 5XX 0.62144 0.44115 0.07970 0.29836 0.00000 15 5YY -0.62144 0.44115 0.07970 0.29836 0.00000 16 5ZZ 0.00000 -0.88118 0.07224 -0.60091 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.49546 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.35053 19 5YZ -0.50962 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.41690 0.14730 0.69409 -0.39689 0.00000 21 2S 1.45191 -0.51791 -1.50357 0.36317 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03777 23 3PY 0.01882 0.00225 -0.02082 -0.01182 0.00000 24 3PZ -0.00243 -0.02451 -0.00781 -0.04173 0.00000 25 3 H 1S 0.00000 -0.44021 0.71408 1.14965 0.00000 26 2S 0.00000 1.51839 -1.51699 -1.01596 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.03793 28 3PY 0.02490 0.00000 0.00000 0.00000 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0.00000 0.00002 28 3PY 0.00000 0.00000 0.00002 29 3PZ 0.00884 0.00000 0.00000 0.00047 30 4 H 1S -0.04297 0.00172 -0.00099 0.00084 0.21376 31 2S -0.05663 0.00188 -0.00109 -0.00029 0.22008 32 3PX 0.00086 -0.00004 0.00004 -0.00013 -0.00749 33 3PY -0.00050 0.00004 0.00000 0.00008 0.00432 34 3PZ -0.00202 -0.00003 0.00002 -0.00013 -0.00305 35 5 H 1S -0.04297 -0.00172 -0.00099 0.00084 -0.02658 36 2S -0.05663 -0.00188 -0.00109 -0.00029 -0.04300 37 3PX -0.00086 -0.00004 -0.00004 0.00013 0.00188 38 3PY -0.00050 -0.00004 0.00000 0.00008 -0.00094 39 3PZ -0.00202 0.00003 0.00002 -0.00013 0.00066 31 32 33 34 35 31 2S 0.23145 32 3PX -0.00720 0.00033 33 3PY 0.00416 -0.00017 0.00013 34 3PZ -0.00293 0.00012 -0.00007 0.00008 35 5 H 1S -0.04300 -0.00188 -0.00094 0.00066 0.21376 36 2S -0.05650 -0.00106 -0.00160 0.00113 0.22008 37 3PX 0.00106 -0.00019 0.00005 -0.00004 0.00749 38 3PY -0.00160 -0.00005 0.00001 0.00001 0.00432 39 3PZ 0.00113 0.00004 0.00001 0.00002 -0.00305 36 37 38 39 36 2S 0.23145 37 3PX 0.00720 0.00033 38 3PY 0.00416 0.00017 0.00013 39 3PZ -0.00293 -0.00012 -0.00007 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14014 2.24655 3 2PX 0.00000 0.00000 2.02444 4 2PY 0.00000 0.00000 0.00000 2.02444 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02396 6 3S -0.00011 -0.04512 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02096 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02096 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02070 10 4S 0.00098 -0.02628 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00323 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00323 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00325 14 5XX 0.00006 -0.00509 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00509 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00506 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00130 0.00000 -0.00225 -0.00028 21 2S 0.00015 -0.00606 0.00000 -0.00565 -0.00070 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00009 0.00000 -0.00005 -0.00001 24 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 25 3 H 1S 0.00001 -0.00122 0.00000 0.00000 -0.00242 26 2S 0.00015 -0.00594 0.00000 0.00000 -0.00629 27 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 29 3PZ 0.00000 -0.00009 0.00000 0.00000 -0.00007 30 4 H 1S 0.00001 -0.00130 -0.00169 -0.00056 -0.00028 31 2S 0.00015 -0.00606 -0.00424 -0.00141 -0.00070 32 3PX 0.00000 -0.00007 -0.00002 -0.00002 -0.00001 33 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 34 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 35 5 H 1S 0.00001 -0.00130 -0.00169 -0.00056 -0.00028 36 2S 0.00015 -0.00606 -0.00424 -0.00141 -0.00070 37 3PX 0.00000 -0.00007 -0.00002 -0.00002 -0.00001 38 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 39 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 0.69113 7 3PX 0.00000 0.32525 8 3PY 0.00000 0.00000 0.32525 9 3PZ 0.00000 0.00000 0.00000 0.32375 10 4S 0.13104 0.00000 0.00000 0.00000 0.03779 11 4PX 0.00000 0.04698 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04698 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04746 0.00000 14 5XX -0.01387 0.00000 0.00000 0.00000 -0.00177 15 5YY -0.01387 0.00000 0.00000 0.00000 -0.00177 16 5ZZ -0.01411 0.00000 0.00000 0.00000 -0.00155 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03333 0.00000 0.08014 0.00997 0.00905 21 2S 0.05059 0.00000 0.11411 0.01422 0.01431 22 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 23 3PY 0.00193 0.00000 0.00137 0.00037 0.00021 24 3PZ 0.00024 0.00000 0.00037 0.00011 0.00003 25 3 H 1S 0.03235 0.00000 0.00000 0.08861 0.00927 26 2S 0.05002 0.00000 0.00000 0.12821 0.01525 27 3PX 0.00000 0.00029 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00029 0.00000 0.00000 29 3PZ 0.00211 0.00000 0.00000 0.00191 0.00024 30 4 H 1S 0.03333 0.06010 0.02003 0.00997 0.00905 31 2S 0.05059 0.08558 0.02853 0.01422 0.01431 32 3PX 0.00145 0.00055 0.00056 0.00028 0.00016 33 3PY 0.00048 0.00056 0.00001 0.00009 0.00005 34 3PZ 0.00024 0.00028 0.00009 0.00011 0.00003 35 5 H 1S 0.03333 0.06010 0.02003 0.00997 0.00905 36 2S 0.05059 0.08558 0.02853 0.01422 0.01431 37 3PX 0.00145 0.00055 0.00056 0.00028 0.00016 38 3PY 0.00048 0.00056 0.00001 0.00009 0.00005 39 3PZ 0.00024 0.00028 0.00009 0.00011 0.00003 11 12 13 14 15 11 4PX 0.01600 12 4PY 0.00000 0.01600 13 4PZ 0.00000 0.00000 0.01641 14 5XX 0.00000 0.00000 0.00000 0.00972 15 5YY 0.00000 0.00000 0.00000 -0.00053 0.00972 16 5ZZ 0.00000 0.00000 0.00000 -0.00142 -0.00142 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01714 0.00215 -0.00131 0.01166 21 2S 0.00000 0.03294 0.00415 -0.00764 0.01727 22 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00003 -0.00004 0.00026 24 3PZ 0.00000 0.00003 0.00003 -0.00001 0.00003 25 3 H 1S 0.00000 0.00000 0.01951 -0.00126 -0.00126 26 2S 0.00000 0.00000 0.03778 -0.00747 -0.00747 27 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00003 -0.00004 -0.00004 30 4 H 1S 0.01286 0.00429 0.00215 0.00513 -0.00136 31 2S 0.02470 0.00823 0.00415 0.00902 -0.00344 32 3PX -0.00003 0.00004 0.00002 0.00008 -0.00007 33 3PY 0.00004 0.00001 0.00001 -0.00001 0.00000 34 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00003 35 5 H 1S 0.01286 0.00429 0.00215 0.00513 -0.00136 36 2S 0.02470 0.00823 0.00415 0.00902 -0.00344 37 3PX -0.00003 0.00004 0.00002 0.00008 -0.00007 38 3PY 0.00004 0.00001 0.00001 -0.00001 0.00000 39 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00003 16 17 18 19 20 16 5ZZ 0.01253 17 5XY 0.00000 0.00754 18 5XZ 0.00000 0.00000 0.00378 19 5YZ 0.00000 0.00000 0.00000 0.00378 20 2 H 1S -0.00160 0.00000 0.00000 0.00439 0.21376 21 2S -0.00566 0.00000 0.00000 0.00271 0.14488 22 3PX 0.00000 -0.00007 0.00002 0.00000 0.00000 23 3PY -0.00009 0.00000 0.00000 0.00015 0.00000 24 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 25 3 H 1S 0.01542 0.00000 0.00000 0.00000 -0.00002 26 2S 0.02180 0.00000 0.00000 0.00000 -0.00187 27 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 29 3PZ 0.00042 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00160 0.00657 0.00329 0.00110 -0.00002 31 2S -0.00566 0.00406 0.00203 0.00068 -0.00191 32 3PX -0.00007 0.00013 0.00007 0.00005 0.00000 33 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 34 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 35 5 H 1S -0.00160 0.00657 0.00329 0.00110 -0.00002 36 2S -0.00566 0.00406 0.00203 0.00068 -0.00191 37 3PX -0.00007 0.00013 0.00007 0.00005 0.00000 38 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 39 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 21 22 23 24 25 21 2S 0.23145 22 3PX 0.00000 0.00003 23 3PY 0.00000 0.00000 0.00043 24 3PZ 0.00000 0.00000 0.00000 0.00008 25 3 H 1S -0.00187 0.00000 0.00000 0.00000 0.21265 26 2S -0.01065 0.00000 -0.00002 0.00006 0.14524 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00191 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01075 0.00004 0.00000 0.00000 -0.00187 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00191 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01075 0.00004 0.00000 0.00000 -0.00187 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23364 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00047 30 4 H 1S -0.00187 0.00000 0.00000 0.00000 0.21376 31 2S -0.01065 0.00003 0.00001 -0.00001 0.14488 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00187 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01065 0.00003 0.00001 -0.00001 -0.00191 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23145 32 3PX 0.00000 0.00033 33 3PY 0.00000 0.00000 0.00013 34 3PZ 0.00000 0.00000 0.00000 0.00008 35 5 H 1S -0.00191 0.00000 0.00000 0.00000 0.21376 36 2S -0.01075 0.00004 0.00000 0.00000 0.14488 37 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23145 37 3PX 0.00000 0.00033 38 3PY 0.00000 0.00000 0.00013 39 3PZ 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99014 3 2PX 1.98829 4 2PY 1.98829 5 2PZ 1.98823 6 3S 1.07787 7 3PX 0.64600 8 3PY 0.64600 9 3PZ 0.64325 10 4S 0.23398 11 4PX 0.13507 12 4PY 0.13507 13 4PZ 0.13701 14 5XX -0.00223 15 5YY -0.00223 16 5ZZ 0.00461 17 5XY 0.02912 18 5XZ 0.01459 19 5YZ 0.01459 20 2 H 1S 0.51399 21 2S 0.56333 22 3PX 0.00040 23 3PY 0.00446 24 3PZ 0.00091 25 3 H 1S 0.51123 26 2S 0.56744 27 3PX 0.00039 28 3PY 0.00039 29 3PZ 0.00490 30 4 H 1S 0.51399 31 2S 0.56333 32 3PX 0.00345 33 3PY 0.00141 34 3PZ 0.00091 35 5 H 1S 0.51399 36 2S 0.56333 37 3PX 0.00345 38 3PY 0.00141 39 3PZ 0.00091 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.103394 0.390969 0.390090 0.390969 0.390969 2 H 0.390969 0.735497 -0.014346 -0.014515 -0.014515 3 H 0.390090 -0.014346 0.737282 -0.014346 -0.014346 4 H 0.390969 -0.014515 -0.014346 0.735497 -0.014515 5 H 0.390969 -0.014515 -0.014346 -0.014515 0.735497 Mulliken charges: 1 1 Si 0.333607 2 H -0.083091 3 H -0.084334 4 H -0.083091 5 H -0.083091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.2983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0151 Tot= 0.0151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2805 YY= -16.2805 ZZ= -16.2989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0061 YY= 0.0061 ZZ= -0.0123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7439 ZZZ= 1.1313 XYY= 0.0000 XXY= 0.7439 XXZ= -0.5035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5035 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7754 YYYY= -39.7754 ZZZZ= -40.0225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2585 XXZZ= -13.3994 YYZZ= -13.3994 XXYZ= -0.1166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.144550310394D+01 E-N=-7.368167308752D+02 KE= 2.908555817788D+02 Symmetry A' KE= 2.648362218078D+02 Symmetry A" KE= 2.601935997103D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.122037 92.107268 2 (A1)--O -5.277862 13.112272 3 (A1)--O -3.635819 12.145599 4 (E)--O -3.635816 12.145541 5 (E)--O -3.635816 12.145541 6 (A1)--O -0.549141 1.184557 7 (E)--O -0.353173 0.864139 8 (E)--O -0.353173 0.864139 9 (A1)--O -0.352076 0.858735 10 (A1)--V 0.051362 0.579047 11 (E)--V 0.051967 0.573806 12 (E)--V 0.051967 0.573806 13 (A1)--V 0.128504 1.736301 14 (A1)--V 0.220041 0.589351 15 (A1)--V 0.234997 1.588190 16 (E)--V 0.235301 1.596037 17 (E)--V 0.235301 1.596037 18 (E)--V 0.555559 1.529943 19 (E)--V 0.555559 1.529943 20 (E)--V 0.658464 1.488070 21 (E)--V 0.658464 1.488070 22 (A1)--V 0.658929 1.488911 23 (A1)--V 0.978477 2.252726 24 (A1)--V 1.136523 2.558686 25 (E)--V 1.144006 2.571718 26 (E)--V 1.144006 2.571718 27 (A2)--V 1.974782 2.751712 28 (E)--V 1.975716 2.751646 29 (E)--V 1.975716 2.751646 30 (E)--V 2.180229 2.983818 31 (E)--V 2.180229 2.983818 32 (A1)--V 2.181600 2.986639 33 (E)--V 2.243119 3.063216 34 (E)--V 2.243119 3.063216 35 (A1)--V 2.445592 4.134229 36 (A1)--V 2.775586 3.920401 37 (E)--V 2.784979 3.935276 38 (E)--V 2.784979 3.935276 39 (A1)--V 3.037719 7.920180 Total kinetic energy from orbitals= 2.908555817788D+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: pkelis silane optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.43950 2 Si 1 S Cor( 2S) 1.99926 -5.82881 3 Si 1 S Val( 3S) 1.06743 -0.25139 4 Si 1 S Ryd( 4S) 0.00000 0.23978 5 Si 1 S Ryd( 5S) 0.00000 2.95278 6 Si 1 px Cor( 2p) 1.99994 -3.62935 7 Si 1 px Val( 3p) 0.75429 -0.01058 8 Si 1 px Ryd( 4p) 0.00000 0.20137 9 Si 1 py Cor( 2p) 1.99994 -3.62935 10 Si 1 py Val( 3p) 0.75429 -0.01058 11 Si 1 py Ryd( 4p) 0.00000 0.20137 12 Si 1 pz Cor( 2p) 1.99994 -3.62942 13 Si 1 pz Val( 3p) 0.75447 -0.01222 14 Si 1 pz Ryd( 4p) 0.00000 0.20110 15 Si 1 dxy Ryd( 3d) 0.00763 0.73810 16 Si 1 dxz Ryd( 3d) 0.00383 0.65957 17 Si 1 dyz Ryd( 3d) 0.00383 0.65957 18 Si 1 dx2y2 Ryd( 3d) 0.00763 0.73810 19 Si 1 dz2 Ryd( 3d) 0.01135 0.81181 20 H 2 S Val( 1S) 1.15851 -0.14355 21 H 2 S Ryd( 2S) 0.00037 0.86550 22 H 2 px Ryd( 2p) 0.00002 2.11105 23 H 2 py Ryd( 2p) 0.00027 2.64432 24 H 2 pz Ryd( 2p) 0.00005 2.17760 25 H 3 S Val( 1S) 1.15780 -0.14449 26 H 3 S Ryd( 2S) 0.00036 0.86722 27 H 3 px Ryd( 2p) 0.00002 2.10879 28 H 3 py Ryd( 2p) 0.00002 2.10879 29 H 3 pz Ryd( 2p) 0.00030 2.70042 30 H 4 S Val( 1S) 1.15851 -0.14355 31 H 4 S Ryd( 2S) 0.00037 0.86550 32 H 4 px Ryd( 2p) 0.00021 2.51100 33 H 4 py Ryd( 2p) 0.00009 2.24437 34 H 4 pz Ryd( 2p) 0.00005 2.17760 35 H 5 S Val( 1S) 1.15851 -0.14355 36 H 5 S Ryd( 2S) 0.00037 0.86550 37 H 5 px Ryd( 2p) 0.00021 2.51100 38 H 5 py Ryd( 2p) 0.00009 2.24437 39 H 5 pz Ryd( 2p) 0.00005 2.17760 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.63618 9.99906 3.33048 0.03427 13.36382 H 2 -0.15922 0.00000 1.15851 0.00072 1.15922 H 3 -0.15851 0.00000 1.15780 0.00071 1.15851 H 4 -0.15922 0.00000 1.15851 0.00072 1.15922 H 5 -0.15922 0.00000 1.15851 0.00072 1.15922 ======================================================================= * Total * 0.00000 9.99906 7.96380 0.03714 18.00000 Natural Population -------------------------------------------------------- Core 9.99906 ( 99.9906% of 10) Valence 7.96380 ( 99.5475% of 8) Natural Minimal Basis 17.96286 ( 99.7937% of 18) Natural Rydberg Basis 0.03714 ( 0.2063% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.07)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96359 0.03641 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99906 ( 99.991% of 10) Valence Lewis 7.96452 ( 99.557% of 8) ================== ============================ Total Lewis 17.96359 ( 99.798% of 18) ----------------------------------------------------- Valence non-Lewis 0.03456 ( 0.192% of 18) Rydberg non-Lewis 0.00185 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03641 ( 0.202% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99114) BD ( 1)Si 1 - H 2 ( 41.99%) 0.6480*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 -0.0004 0.0000 0.2856 -0.0001 0.0000 0.0000 0.0577 -0.0815 -0.0352 ( 58.01%) 0.7617* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 -0.0148 -0.0052 2. (1.99109) BD ( 1)Si 1 - H 3 ( 42.02%) 0.6482*Si 1 s( 24.84%)p 2.98( 74.05%)d 0.04( 1.11%) 0.0000 0.0001 0.4984 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8605 -0.0011 0.0000 0.0000 0.0000 0.0000 0.1053 ( 57.98%) 0.7614* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 0.0000 0.0157 3. (1.99114) BD ( 1)Si 1 - H 4 ( 41.99%) 0.6480*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 0.7018 -0.0003 0.0000 -0.4052 0.0002 0.0000 0.2856 -0.0001 -0.0705 0.0500 -0.0289 0.0407 -0.0352 ( 58.01%) 0.7617* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0128 0.0074 -0.0052 4. (1.99114) BD ( 1)Si 1 - H 5 ( 41.99%) 0.6480*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 -0.7018 0.0003 0.0000 -0.4052 0.0002 0.0000 0.2856 -0.0001 0.0705 -0.0500 -0.0289 0.0407 -0.0352 ( 58.01%) 0.7617* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0128 0.0074 -0.0052 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. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) 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. (1.99994) 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. (1.99994) 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. (0.00000) RY*( 1)Si 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 0.99%)d99.98( 99.01%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 18. (0.00001) RY*( 9)Si 1 s( 0.00%)p 1.00( 1.00%)d98.97( 99.00%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.48%)d66.52( 98.52%) 20. (0.00040) RY*( 1) H 2 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 0.0000 -0.2369 -0.0842 21. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00002) RY*( 3) H 2 s( 5.67%)p16.63( 94.33%) 23. (0.00002) RY*( 4) H 2 s( 0.67%)p99.99( 99.33%) 24. (0.00039) RY*( 1) H 3 s( 93.63%)p 0.07( 6.37%) -0.0053 0.9676 0.0000 0.0000 0.2524 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 3 s( 6.40%)p14.63( 93.60%) 28. (0.00040) RY*( 1) H 4 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 -0.2051 0.1184 -0.0842 29. (0.00002) RY*( 2) H 4 s( 4.32%)p22.16( 95.68%) 30. (0.00002) RY*( 3) H 4 s( 1.36%)p72.70( 98.64%) 31. (0.00002) RY*( 4) H 4 s( 0.67%)p99.99( 99.33%) 32. (0.00040) RY*( 1) H 5 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 0.2051 0.1184 -0.0842 33. (0.00002) RY*( 2) H 5 s( 4.32%)p22.16( 95.68%) 34. (0.00002) RY*( 3) H 5 s( 1.36%)p72.70( 98.64%) 35. (0.00002) RY*( 4) H 5 s( 0.67%)p99.99( 99.33%) 36. (0.00863) BD*( 1)Si 1 - H 2 ( 58.01%) 0.7617*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 -0.0004 0.0000 0.2856 -0.0001 0.0000 0.0000 0.0577 -0.0815 -0.0352 ( 41.99%) -0.6480* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 -0.0148 -0.0052 37. (0.00867) BD*( 1)Si 1 - H 3 ( 57.98%) 0.7614*Si 1 s( 24.84%)p 2.98( 74.05%)d 0.04( 1.11%) 0.0000 0.0001 0.4984 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8605 -0.0011 0.0000 0.0000 0.0000 0.0000 0.1053 ( 42.02%) -0.6482* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 0.0000 0.0157 38. (0.00863) BD*( 1)Si 1 - H 4 ( 58.01%) 0.7617*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 0.7018 -0.0003 0.0000 -0.4052 0.0002 0.0000 0.2856 -0.0001 -0.0705 0.0500 -0.0289 0.0407 -0.0352 ( 41.99%) -0.6480* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0128 0.0074 -0.0052 39. (0.00863) BD*( 1)Si 1 - H 5 ( 58.01%) 0.7617*Si 1 s( 25.05%)p 2.95( 73.83%)d 0.04( 1.12%) 0.0000 0.0001 0.5005 -0.0003 0.0000 0.0000 -0.7018 0.0003 0.0000 -0.4052 0.0002 0.0000 0.2856 -0.0001 0.0705 -0.0500 -0.0289 0.0407 -0.0352 ( 41.99%) -0.6480* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0128 0.0074 -0.0052 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 ======================================================================================== None exceeding thresholds 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 / 37. BD*( 1)Si 1 - H 3 1.69 0.67 0.030 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.67 0.68 0.030 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.67 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.68 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.68 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.68 0.68 0.030 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.67 0.68 0.030 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.69 0.67 0.030 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.67 0.68 0.030 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.67 0.68 0.030 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.69 0.67 0.030 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.67 0.68 0.030 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.61 6.82 0.058 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.60 6.82 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.61 6.82 0.058 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.61 6.82 0.058 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.54 6.07 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99114 -0.43625 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99109 -0.43349 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99114 -0.43625 37(g),36(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99114 -0.43625 37(g),36(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.43950 6. CR ( 2)Si 1 1.99926 -5.82854 20(v),28(v),32(v),24(v) 37(g) 7. CR ( 3)Si 1 1.99994 -3.62935 8. CR ( 4)Si 1 1.99994 -3.62935 9. CR ( 5)Si 1 1.99994 -3.62943 10. RY*( 1)Si 1 0.00000 0.23978 11. RY*( 2)Si 1 0.00000 2.95278 12. RY*( 3)Si 1 0.00000 0.20128 13. RY*( 4)Si 1 0.00000 0.20128 14. RY*( 5)Si 1 0.00000 0.20126 15. RY*( 6)Si 1 0.00001 0.71880 16. RY*( 7)Si 1 0.00000 0.65097 17. RY*( 8)Si 1 0.00000 0.64958 18. RY*( 9)Si 1 0.00001 0.72020 19. RY*( 10)Si 1 0.00001 0.78461 20. RY*( 1) H 2 0.00040 0.98797 21. RY*( 2) H 2 0.00002 2.11105 22. RY*( 3) H 2 0.00002 2.53728 23. RY*( 4) H 2 0.00002 2.16072 24. RY*( 1) H 3 0.00039 0.98802 25. RY*( 2) H 3 0.00002 2.10879 26. RY*( 3) H 3 0.00002 2.10879 27. RY*( 4) H 3 0.00001 2.57818 28. RY*( 1) H 4 0.00040 0.98797 29. RY*( 2) H 4 0.00002 2.43537 30. RY*( 3) H 4 0.00002 2.21298 31. RY*( 4) H 4 0.00002 2.16070 32. RY*( 1) H 5 0.00040 0.98797 33. RY*( 2) H 5 0.00002 2.43537 34. RY*( 3) H 5 0.00002 2.21298 35. RY*( 4) H 5 0.00002 2.16070 36. BD*( 1)Si 1 - H 2 0.00863 0.24449 37. BD*( 1)Si 1 - H 3 0.00867 0.23744 38. BD*( 1)Si 1 - H 4 0.00863 0.24449 39. BD*( 1)Si 1 - H 5 0.00863 0.24449 ------------------------------- Total Lewis 17.96359 ( 99.7977%) Valence non-Lewis 0.03456 ( 0.1920%) Rydberg non-Lewis 0.00185 ( 0.0103%) ------------------------------- Total unit 1 18.00000 (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 0.000000000 0.003516832 2 1 0.000000000 0.005238422 -0.001797724 3 1 0.000000000 0.000000000 0.001876341 4 1 -0.004536606 -0.002619211 -0.001797724 5 1 0.004536606 -0.002619211 -0.001797724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238422 RMS 0.002682131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538074 RMS 0.002612387 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.18253 R2 0.00000 0.17773 R3 0.00000 0.00000 0.18253 R4 0.00000 0.00000 0.00000 0.18253 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00501 D2 0.00000 0.00501 D3 0.00000 0.00000 0.00501 D4 0.00000 0.00000 0.00000 0.00501 ITU= 0 Eigenvalues --- 0.05270 0.05892 0.08767 0.16000 0.16000 Eigenvalues --- 0.17773 0.18253 0.18253 0.18253 RFO step: Lambda=-5.22570877D-04 EMin= 5.26997908D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01415888 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.01D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00554 0.00000 0.03025 0.03026 2.80815 R2 2.79679 0.00188 0.00000 0.01053 0.01053 2.80732 R3 2.77790 0.00554 0.00000 0.03025 0.03026 2.80815 R4 2.77790 0.00554 0.00000 0.03025 0.03026 2.80815 A1 1.91061 -0.00002 0.00000 -0.00041 -0.00041 1.91019 A2 1.91066 0.00001 0.00000 0.00040 0.00041 1.91107 A3 1.91066 0.00004 0.00000 0.00042 0.00041 1.91107 A4 1.91061 -0.00002 0.00000 -0.00042 -0.00041 1.91019 A5 1.91061 -0.00005 0.00000 -0.00043 -0.00041 1.91019 A6 1.91066 0.00004 0.00000 0.00042 0.00041 1.91107 D1 -2.09436 0.00003 0.00000 0.00051 0.00051 -2.09386 D2 2.09436 -0.00002 0.00000 -0.00050 -0.00051 2.09386 D3 -2.09446 -0.00006 0.00000 -0.00101 -0.00101 -2.09547 D4 2.09436 -0.00003 0.00000 -0.00051 -0.00051 2.09386 Item Value Threshold Converged? Maximum Force 0.005538 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.028911 0.001800 NO RMS Displacement 0.014159 0.001200 NO Predicted change in Energy=-2.620348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.001182 2 1 0 0.000000 1.401242 -0.493539 3 1 0 0.000000 0.000000 1.486752 4 1 0 -1.213511 -0.700621 -0.493539 5 1 0 1.213511 -0.700621 -0.493539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.486011 0.000000 3 H 1.485570 2.425909 0.000000 4 H 1.486011 2.427022 2.425909 0.000000 5 H 1.486011 2.427022 2.425909 2.427022 0.000000 Stoichiometry H4Si Framework group C3V[C3(HSi),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000078 2 1 0 0.000000 1.401242 0.494799 3 1 0 0.000000 0.000000 -1.485492 4 1 0 1.213511 -0.700621 0.494799 5 1 0 -1.213511 -0.700621 0.494799 --------------------------------------------------------------------- Rotational constants (GHZ): 85.1889947 85.1889947 85.1303896 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2519244203 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 39 RedAO= T EigKep= 1.29D-02 NBF= 27 12 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 27 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\1st Yr Lab\bani_sih4_optf_pop.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 (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) 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) 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=1193396. 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) = -291.888025221 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0037 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 0.000000000 -0.000057432 2 1 0.000000000 -0.000410631 0.000104281 3 1 0.000000000 0.000000000 -0.000255411 4 1 0.000355617 0.000205315 0.000104281 5 1 -0.000355617 0.000205315 0.000104281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410631 RMS 0.000201165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421924 RMS 0.000208137 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-04 DEPred=-2.62D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D-01 1.6043D-01 Trust test= 9.06D-01 RLast= 5.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18702 R2 0.00271 0.17908 R3 0.00449 0.00271 0.18702 R4 0.00449 0.00271 0.00449 0.18702 A1 0.00041 0.00013 0.00041 0.00041 0.15999 A2 -0.00058 -0.00019 -0.00058 -0.00058 0.00001 A3 0.00002 0.00002 0.00002 0.00002 0.00001 A4 0.00024 0.00007 0.00024 0.00024 -0.00001 A5 -0.00019 -0.00008 -0.00019 -0.00019 0.00000 A6 0.00011 0.00005 0.00011 0.00011 0.00000 D1 0.00054 0.00019 0.00054 0.00054 0.00000 D2 -0.00044 -0.00016 -0.00044 -0.00044 0.00000 D3 -0.00102 -0.00037 -0.00102 -0.00102 0.00000 D4 -0.00058 -0.00021 -0.00058 -0.00058 0.00000 A2 A3 A4 A5 A6 A2 0.15999 A3 -0.00001 0.16000 A4 0.00001 0.00000 0.15999 A5 0.00001 0.00000 0.00000 0.16000 A6 -0.00001 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00001 0.00000 -0.00001 0.00001 D2 0.00000 0.00000 0.00000 0.00001 -0.00001 D3 0.00000 -0.00001 0.00001 0.00001 -0.00001 D4 0.00000 -0.00001 0.00000 0.00001 -0.00001 D1 D2 D3 D4 D1 0.00502 D2 0.00000 0.00502 D3 -0.00001 0.00001 0.00503 D4 -0.00001 0.00000 0.00001 0.00502 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05270 0.05890 0.08772 0.15999 0.16000 Eigenvalues --- 0.17786 0.18253 0.18253 0.19725 RFO step: Lambda=-1.30810988D-07 EMin= 5.26963714D-02 Quartic linear search produced a step of -0.07532. Iteration 1 RMS(Cart)= 0.00113379 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.48D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80815 -0.00042 -0.00228 0.00008 -0.00220 2.80595 R2 2.80732 -0.00026 -0.00079 -0.00056 -0.00135 2.80597 R3 2.80815 -0.00042 -0.00228 0.00008 -0.00220 2.80595 R4 2.80815 -0.00042 -0.00228 0.00008 -0.00220 2.80595 A1 1.91019 0.00001 0.00003 0.00026 0.00030 1.91049 A2 1.91107 0.00000 -0.00003 -0.00026 -0.00030 1.91078 A3 1.91107 -0.00003 -0.00003 -0.00027 -0.00030 1.91078 A4 1.91019 0.00002 0.00003 0.00027 0.00030 1.91049 A5 1.91019 0.00004 0.00003 0.00027 0.00030 1.91049 A6 1.91107 -0.00003 -0.00003 -0.00027 -0.00030 1.91078 D1 -2.09386 -0.00002 -0.00004 -0.00033 -0.00036 -2.09422 D2 2.09386 0.00002 0.00004 0.00032 0.00036 2.09422 D3 -2.09547 0.00004 0.00008 0.00065 0.00072 -2.09475 D4 2.09386 0.00002 0.00004 0.00033 0.00036 2.09422 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000208 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.563088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.001342 2 1 0 0.000000 1.399997 -0.493405 3 1 0 0.000000 0.000000 1.486197 4 1 0 -1.212433 -0.699998 -0.493405 5 1 0 1.212433 -0.699998 -0.493405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484845 0.000000 3 H 1.484855 2.424627 0.000000 4 H 1.484845 2.424866 2.424627 0.000000 5 H 1.484845 2.424866 2.424627 2.424866 0.000000 Stoichiometry H4Si Framework group C3V[C3(HSi),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000034 2 1 0 0.000000 1.399997 0.494781 3 1 0 0.000000 0.000000 -1.484821 4 1 0 1.212433 -0.699998 0.494781 5 1 0 -1.212433 -0.699998 0.494781 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2944518 85.2944518 85.2818541 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2669900218 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 39 RedAO= T EigKep= 1.29D-02 NBF= 27 12 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 27 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\1st Yr Lab\bani_sih4_optf_pop.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 (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=1193396. 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) = -291.888026847 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0037 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 0.000000000 0.000032334 2 1 0.000000000 -0.000003123 -0.000011189 3 1 0.000000000 0.000000000 0.000001232 4 1 0.000002705 0.000001562 -0.000011189 5 1 -0.000002705 0.000001562 -0.000011189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032334 RMS 0.000009838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013252 RMS 0.000006865 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -1.63D-06 DEPred=-1.56D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-03 DXNew= 5.0454D-01 1.2662D-02 Trust test= 1.04D+00 RLast= 4.22D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18559 R2 0.00244 0.17929 R3 0.00306 0.00244 0.18559 R4 0.00306 0.00244 0.00306 0.18559 A1 0.00510 0.00303 0.00510 0.00510 0.15934 A2 -0.00576 -0.00339 -0.00576 -0.00576 0.00066 A3 -0.00349 -0.00212 -0.00349 -0.00349 0.00065 A4 0.00448 0.00267 0.00448 0.00448 -0.00066 A5 0.00282 0.00174 0.00282 0.00282 -0.00065 A6 -0.00315 -0.00193 -0.00315 -0.00315 0.00065 D1 0.00191 0.00106 0.00191 0.00191 0.00002 D2 -0.00153 -0.00085 -0.00153 -0.00153 -0.00002 D3 -0.00362 -0.00202 -0.00362 -0.00362 -0.00004 D4 -0.00209 -0.00117 -0.00209 -0.00209 -0.00002 A2 A3 A4 A5 A6 A2 0.15935 A3 -0.00067 0.15940 A4 0.00066 0.00063 0.15935 A5 0.00068 0.00058 -0.00063 0.15944 A6 -0.00068 -0.00059 0.00063 0.00057 0.15942 D1 -0.00005 0.00004 0.00000 -0.00006 0.00005 D2 0.00004 -0.00003 0.00000 0.00005 -0.00004 D3 0.00009 -0.00007 0.00000 0.00012 -0.00010 D4 0.00005 -0.00004 0.00000 0.00007 -0.00006 D1 D2 D3 D4 D1 0.00509 D2 -0.00006 0.00506 D3 -0.00015 0.00012 0.00529 D4 -0.00008 0.00007 0.00016 0.00510 ITU= 1 1 0 Eigenvalues --- 0.05239 0.05829 0.08767 0.15965 0.16000 Eigenvalues --- 0.17798 0.18253 0.18253 0.19323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00686 -0.00686 Iteration 1 RMS(Cart)= 0.00008750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.20D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80595 0.00000 -0.00002 0.00001 0.00000 2.80595 R2 2.80597 0.00000 -0.00001 0.00001 0.00000 2.80597 R3 2.80595 0.00000 -0.00002 0.00001 0.00000 2.80595 R4 2.80595 0.00000 -0.00002 0.00001 0.00000 2.80595 A1 1.91049 0.00000 0.00000 0.00009 0.00010 1.91059 A2 1.91078 0.00000 0.00000 -0.00009 -0.00010 1.91068 A3 1.91078 -0.00001 0.00000 -0.00010 -0.00010 1.91068 A4 1.91049 0.00001 0.00000 0.00010 0.00010 1.91059 A5 1.91049 0.00001 0.00000 0.00010 0.00010 1.91059 A6 1.91078 -0.00001 0.00000 -0.00010 -0.00010 1.91068 D1 -2.09422 -0.00001 0.00000 -0.00012 -0.00012 -2.09434 D2 2.09422 0.00001 0.00000 0.00012 0.00012 2.09434 D3 -2.09475 0.00001 0.00000 0.00023 0.00024 -2.09451 D4 2.09422 0.00001 0.00000 0.00012 0.00012 2.09434 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.778240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4848 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4795 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4795 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.463 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.463 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4795 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9899 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9899 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0202 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.9899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.001342 2 1 0 0.000000 1.399997 -0.493405 3 1 0 0.000000 0.000000 1.486197 4 1 0 -1.212433 -0.699998 -0.493405 5 1 0 1.212433 -0.699998 -0.493405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484845 0.000000 3 H 1.484855 2.424627 0.000000 4 H 1.484845 2.424866 2.424627 0.000000 5 H 1.484845 2.424866 2.424627 2.424866 0.000000 Stoichiometry H4Si Framework group C3V[C3(HSi),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000034 2 1 0 0.000000 1.399997 0.494781 3 1 0 0.000000 0.000000 -1.484821 4 1 0 1.212433 -0.699998 0.494781 5 1 0 -1.212433 -0.699998 0.494781 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2944518 85.2944518 85.2818541 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12595 -5.28055 -3.63858 -3.63858 -3.63858 Alpha occ. eigenvalues -- -0.54726 -0.35185 -0.35185 -0.35182 Alpha virt. eigenvalues -- 0.05051 0.05054 0.05054 0.12286 0.22051 Alpha virt. eigenvalues -- 0.23395 0.23395 0.23395 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65900 0.65902 0.65902 0.97410 1.12830 Alpha virt. eigenvalues -- 1.12830 1.12835 1.97748 1.97750 1.97750 Alpha virt. eigenvalues -- 2.17566 2.17577 2.17577 2.23196 2.23196 Alpha virt. eigenvalues -- 2.42796 2.76530 2.76530 2.76530 3.04499 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -66.12595 -5.28055 -3.63858 -3.63858 -3.63858 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99148 4 2PY 0.00000 0.00000 0.00000 0.99148 0.00000 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02764 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03151 8 3PY 0.00000 0.00000 0.00000 0.03151 0.00000 9 3PZ 0.00000 0.00000 0.03151 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00789 12 4PY 0.00000 0.00000 0.00000 -0.00789 0.00000 13 4PZ 0.00000 0.00000 -0.00789 0.00000 0.00000 14 5XX 0.00972 -0.01932 0.00047 -0.00067 0.00000 15 5YY 0.00972 -0.01932 0.00047 0.00067 0.00000 16 5ZZ 0.00972 -0.01932 -0.00095 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00078 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00055 19 5YZ 0.00000 0.00000 0.00000 0.00055 0.00000 20 2 H 1S 0.00016 -0.00068 -0.00024 -0.00069 0.00000 21 2S 0.00002 0.00028 -0.00027 -0.00076 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00035 23 3PY 0.00015 -0.00035 -0.00007 -0.00054 0.00000 24 3PZ 0.00005 -0.00013 -0.00038 -0.00007 0.00000 25 3 H 1S 0.00016 -0.00068 0.00073 0.00000 0.00000 26 2S 0.00002 0.00028 0.00081 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00035 28 3PY 0.00000 0.00000 0.00000 -0.00035 0.00000 29 3PZ -0.00016 0.00038 -0.00057 0.00000 0.00000 30 4 H 1S 0.00016 -0.00068 -0.00024 0.00034 -0.00059 31 2S 0.00002 0.00028 -0.00027 0.00038 -0.00066 32 3PX 0.00013 -0.00031 -0.00006 0.00008 -0.00050 33 3PY -0.00007 0.00018 0.00003 -0.00040 0.00008 34 3PZ 0.00005 -0.00013 -0.00038 0.00003 -0.00006 35 5 H 1S 0.00016 -0.00068 -0.00024 0.00034 0.00059 36 2S 0.00002 0.00028 -0.00027 0.00038 0.00066 37 3PX -0.00013 0.00031 0.00006 -0.00008 -0.00050 38 3PY -0.00007 0.00018 0.00003 -0.00040 -0.00008 39 3PZ 0.00005 -0.00013 -0.00038 0.00003 0.00006 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.54726 -0.35185 -0.35185 -0.35182 0.05051 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00003 2 2S -0.27507 0.00000 0.00000 0.00000 -0.00010 3 2PX 0.00000 -0.16969 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.16969 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16968 -0.09880 6 3S 0.58224 0.00000 0.00000 0.00001 0.00040 7 3PX 0.00000 0.40049 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.40049 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40049 0.30916 10 4S 0.13911 0.00000 0.00000 -0.00001 0.00047 11 4PX 0.00000 0.09050 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09050 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09053 1.32271 14 5XX -0.01269 0.00000 -0.05272 0.03728 -0.07105 15 5YY -0.01269 0.00000 0.05272 0.03728 -0.07105 16 5ZZ -0.01271 0.00000 0.00000 -0.07456 0.14209 17 5XY 0.00000 -0.06088 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04303 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.04303 0.00000 0.00000 20 2 H 1S 0.12832 0.00000 0.28215 0.09975 -0.05185 21 2S 0.08859 0.00000 0.31190 0.11028 -0.37821 22 3PX 0.00000 0.00351 0.00000 0.00000 0.00000 23 3PY -0.01056 0.00000 -0.00884 -0.00437 -0.00529 24 3PZ -0.00373 0.00000 -0.00437 0.00197 0.01621 25 3 H 1S 0.12831 0.00000 0.00000 -0.29927 0.15525 26 2S 0.08858 0.00000 0.00000 -0.33083 1.13355 27 3PX 0.00000 0.00351 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00351 0.00000 0.00000 29 3PZ 0.01120 0.00000 0.00000 -0.01038 0.00126 30 4 H 1S 0.12832 0.24435 -0.14108 0.09975 -0.05185 31 2S 0.08859 0.27012 -0.15595 0.11028 -0.37821 32 3PX -0.00915 -0.00575 0.00535 -0.00378 -0.00458 33 3PY 0.00528 0.00535 0.00043 0.00218 0.00264 34 3PZ -0.00373 -0.00378 0.00218 0.00197 0.01621 35 5 H 1S 0.12832 -0.24435 -0.14108 0.09975 -0.05185 36 2S 0.08859 -0.27012 -0.15595 0.11028 -0.37821 37 3PX 0.00915 -0.00575 -0.00535 0.00378 0.00458 38 3PY 0.00528 -0.00535 0.00043 0.00218 0.00264 39 3PZ -0.00373 0.00378 0.00218 0.00197 0.01621 11 12 13 14 15 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.05054 0.05054 0.12286 0.22051 0.23395 1 1 Si 1S 0.00000 0.00000 0.07481 -0.01739 0.00000 2 2S 0.00000 0.00000 -0.18524 -0.12336 0.00000 3 2PX 0.00000 -0.09877 0.00000 0.00000 0.00000 4 2PY -0.09877 0.00000 0.00000 0.00000 -0.28916 5 2PZ 0.00000 0.00000 0.00001 -0.00033 0.00000 6 3S 0.00000 0.00000 1.59938 -1.06380 0.00000 7 3PX 0.00000 0.30910 0.00000 0.00000 0.00000 8 3PY 0.30910 0.00000 0.00000 0.00000 1.29280 9 3PZ 0.00000 0.00000 -0.00002 0.00145 0.00000 10 4S 0.00000 0.00000 -0.09327 3.88850 0.00000 11 4PX 0.00000 1.32306 0.00000 0.00000 0.00000 12 4PY 1.32306 0.00000 0.00000 0.00000 -0.98181 13 4PZ 0.00000 0.00000 -0.00075 -0.00193 0.00000 14 5XX 0.10050 0.00000 -0.03696 0.05296 0.00648 15 5YY -0.10050 0.00000 -0.03696 0.05296 -0.00648 16 5ZZ 0.00000 0.00000 -0.03704 0.05295 0.00000 17 5XY 0.00000 0.11605 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.08201 0.00000 0.00000 0.00000 19 5YZ -0.08201 0.00000 0.00000 0.00000 -0.00527 20 2 H 1S -0.14642 0.00000 -0.08790 -0.14416 0.02657 21 2S -1.06919 0.00000 -0.51170 -1.07838 -0.28316 22 3PX 0.00000 0.01808 0.00000 0.00000 0.00000 23 3PY 0.00313 0.00000 -0.01434 0.01056 -0.02135 24 3PZ -0.00529 0.00000 -0.00508 0.00374 -0.01109 25 3 H 1S 0.00000 0.00000 -0.08797 -0.14423 0.00000 26 2S 0.00000 0.00000 -0.51233 -1.07855 0.00000 27 3PX 0.00000 0.01808 0.00000 0.00000 0.00000 28 3PY 0.01808 0.00000 0.00000 0.00000 0.01003 29 3PZ 0.00000 0.00000 0.01521 -0.01124 0.00000 30 4 H 1S 0.07321 -0.12680 -0.08790 -0.14416 -0.01328 31 2S 0.53459 -0.92595 -0.51170 -1.07838 0.14158 32 3PX 0.00648 0.00687 -0.01242 0.00914 0.01359 33 3PY 0.01435 0.00648 0.00717 -0.00528 0.00218 34 3PZ 0.00264 -0.00458 -0.00508 0.00374 0.00554 35 5 H 1S 0.07321 0.12680 -0.08790 -0.14416 -0.01328 36 2S 0.53459 0.92595 -0.51170 -1.07838 0.14158 37 3PX -0.00648 0.00687 0.01242 -0.00914 -0.01359 38 3PY 0.01435 -0.00648 0.00717 -0.00528 0.00218 39 3PZ 0.00264 0.00458 -0.00508 0.00374 0.00554 16 17 18 19 20 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.23395 0.23395 0.55590 0.55590 0.65900 1 1 Si 1S 0.00000 0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00017 0.00000 0.00000 0.00001 3 2PX -0.28916 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.28916 0.00000 0.00000 0.03514 6 3S 0.00000 0.00118 0.00000 0.00000 -0.00011 7 3PX 1.29280 0.00000 0.00000 -0.00002 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-0.00046 0.00004 0.00203 39 3PZ -0.00019 -0.00046 0.00033 0.00019 0.00067 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00002 23 3PY -0.00835 0.00000 0.00042 24 3PZ -0.00295 0.00000 0.00014 0.00007 25 3 H 1S -0.04328 0.00000 -0.00010 -0.00214 0.21206 26 2S -0.05728 0.00000 0.00102 -0.00197 0.22075 27 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 28 3PY 0.00219 0.00000 -0.00006 -0.00003 0.00000 29 3PZ -0.00031 0.00000 -0.00015 -0.00012 0.00909 30 4 H 1S -0.04327 0.00172 -0.00109 0.00067 -0.02677 31 2S -0.05726 0.00190 -0.00008 0.00114 -0.04328 32 3PX 0.00088 -0.00004 0.00013 0.00001 -0.00008 33 3PY 0.00168 0.00004 -0.00014 -0.00003 0.00005 34 3PZ 0.00114 -0.00003 0.00002 0.00002 -0.00214 35 5 H 1S -0.04327 -0.00172 -0.00109 0.00067 -0.02677 36 2S -0.05726 -0.00190 -0.00008 0.00114 -0.04328 37 3PX -0.00088 -0.00004 -0.00013 -0.00001 0.00008 38 3PY 0.00168 -0.00004 -0.00014 -0.00003 0.00005 39 3PZ 0.00114 0.00003 0.00002 0.00002 -0.00214 26 27 28 29 30 26 2S 0.23460 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00002 29 3PZ 0.00885 0.00000 0.00000 0.00047 30 4 H 1S -0.04327 0.00172 -0.00099 0.00080 0.21205 31 2S -0.05728 0.00190 -0.00110 -0.00031 0.22075 32 3PX 0.00088 -0.00004 0.00004 -0.00013 -0.00742 33 3PY -0.00051 0.00004 0.00000 0.00007 0.00428 34 3PZ -0.00197 -0.00003 0.00002 -0.00012 -0.00303 35 5 H 1S -0.04327 -0.00172 -0.00099 0.00080 -0.02678 36 2S -0.05728 -0.00190 -0.00110 -0.00031 -0.04327 37 3PX -0.00088 -0.00004 -0.00004 0.00013 0.00180 38 3PY -0.00051 -0.00004 0.00000 0.00007 -0.00094 39 3PZ -0.00197 0.00003 0.00002 -0.00012 0.00067 31 32 33 34 35 31 2S 0.23459 32 3PX -0.00723 0.00032 33 3PY 0.00417 -0.00017 0.00012 34 3PZ -0.00295 0.00012 -0.00007 0.00007 35 5 H 1S -0.04327 -0.00180 -0.00094 0.00067 0.21205 36 2S -0.05726 -0.00102 -0.00161 0.00114 0.22075 37 3PX 0.00102 -0.00019 0.00005 -0.00003 0.00742 38 3PY -0.00161 -0.00005 0.00001 0.00001 0.00428 39 3PZ 0.00114 0.00003 0.00001 0.00002 -0.00303 36 37 38 39 36 2S 0.23459 37 3PX 0.00723 0.00032 38 3PY 0.00417 0.00017 0.00012 39 3PZ -0.00295 -0.00012 -0.00007 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14013 2.24627 3 2PX 0.00000 0.00000 2.02364 4 2PY 0.00000 0.00000 0.00000 2.02364 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02364 6 3S -0.00011 -0.04529 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02056 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02056 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02056 10 4S 0.00100 -0.02674 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00325 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00325 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00325 14 5XX 0.00006 -0.00507 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00507 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00507 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00119 0.00000 -0.00210 -0.00026 21 2S 0.00015 -0.00590 0.00000 -0.00556 -0.00069 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00008 0.00000 -0.00005 -0.00001 24 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 25 3 H 1S 0.00001 -0.00119 0.00000 0.00000 -0.00236 26 2S 0.00015 -0.00590 0.00000 0.00000 -0.00625 27 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 29 3PZ 0.00000 -0.00009 0.00000 0.00000 -0.00007 30 4 H 1S 0.00001 -0.00119 -0.00157 -0.00052 -0.00026 31 2S 0.00015 -0.00590 -0.00417 -0.00139 -0.00069 32 3PX 0.00000 -0.00006 -0.00002 -0.00002 -0.00001 33 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 34 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 35 5 H 1S 0.00001 -0.00119 -0.00157 -0.00052 -0.00026 36 2S 0.00015 -0.00590 -0.00417 -0.00139 -0.00069 37 3PX 0.00000 -0.00006 -0.00002 -0.00002 -0.00001 38 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 39 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 0.69178 7 3PX 0.00000 0.32278 8 3PY 0.00000 0.00000 0.32278 9 3PZ 0.00000 0.00000 0.00000 0.32278 10 4S 0.13374 0.00000 0.00000 0.00000 0.03929 11 4PX 0.00000 0.04754 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04754 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04755 0.00000 14 5XX -0.01347 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01347 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01348 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03216 0.00000 0.07806 0.00975 0.00913 21 2S 0.05010 0.00000 0.11385 0.01423 0.01478 22 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 23 3PY 0.00187 0.00000 0.00136 0.00036 0.00021 24 3PZ 0.00023 0.00000 0.00036 0.00010 0.00003 25 3 H 1S 0.03215 0.00000 0.00000 0.08781 0.00913 26 2S 0.05008 0.00000 0.00000 0.12808 0.01479 27 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 29 3PZ 0.00210 0.00000 0.00000 0.00191 0.00024 30 4 H 1S 0.03216 0.05854 0.01951 0.00975 0.00913 31 2S 0.05010 0.08539 0.02846 0.01423 0.01478 32 3PX 0.00140 0.00055 0.00055 0.00027 0.00016 33 3PY 0.00047 0.00055 0.00001 0.00009 0.00005 34 3PZ 0.00023 0.00027 0.00009 0.00010 0.00003 35 5 H 1S 0.03216 0.05854 0.01951 0.00975 0.00913 36 2S 0.05010 0.08539 0.02846 0.01423 0.01478 37 3PX 0.00140 0.00055 0.00055 0.00027 0.00016 38 3PY 0.00047 0.00055 0.00001 0.00009 0.00005 39 3PZ 0.00023 0.00027 0.00009 0.00010 0.00003 11 12 13 14 15 11 4PX 0.01651 12 4PY 0.00000 0.01651 13 4PZ 0.00000 0.00000 0.01652 14 5XX 0.00000 0.00000 0.00000 0.00960 15 5YY 0.00000 0.00000 0.00000 -0.00051 0.00960 16 5ZZ 0.00000 0.00000 0.00000 -0.00143 -0.00143 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01734 0.00217 -0.00123 0.01130 21 2S 0.00000 0.03374 0.00422 -0.00744 0.01712 22 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00003 -0.00003 0.00026 24 3PZ 0.00000 0.00003 0.00003 -0.00001 0.00003 25 3 H 1S 0.00000 0.00000 0.01951 -0.00123 -0.00123 26 2S 0.00000 0.00000 0.03797 -0.00744 -0.00744 27 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00003 -0.00004 -0.00004 30 4 H 1S 0.01300 0.00433 0.00217 0.00499 -0.00127 31 2S 0.02530 0.00843 0.00422 0.00895 -0.00333 32 3PX -0.00002 0.00004 0.00002 0.00008 -0.00006 33 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 34 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00002 35 5 H 1S 0.01300 0.00433 0.00217 0.00499 -0.00127 36 2S 0.02530 0.00843 0.00422 0.00895 -0.00333 37 3PX -0.00002 0.00004 0.00002 0.00008 -0.00006 38 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 39 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00002 16 17 18 19 20 16 5ZZ 0.01238 17 5XY 0.00000 0.00741 18 5XZ 0.00000 0.00000 0.00370 19 5YZ 0.00000 0.00000 0.00000 0.00370 20 2 H 1S -0.00152 0.00000 0.00000 0.00423 0.21205 21 2S -0.00555 0.00000 0.00000 0.00270 0.14532 22 3PX 0.00000 -0.00007 0.00002 0.00000 0.00000 23 3PY -0.00008 0.00000 0.00000 0.00015 0.00000 24 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 25 3 H 1S 0.01524 0.00000 0.00000 0.00000 -0.00002 26 2S 0.02171 0.00000 0.00000 0.00000 -0.00182 27 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 29 3PZ 0.00042 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00152 0.00635 0.00317 0.00106 -0.00002 31 2S -0.00555 0.00406 0.00203 0.00068 -0.00182 32 3PX -0.00006 0.00013 0.00007 0.00005 0.00000 33 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 34 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 35 5 H 1S -0.00152 0.00635 0.00317 0.00106 -0.00002 36 2S -0.00555 0.00406 0.00203 0.00068 -0.00182 37 3PX -0.00006 0.00013 0.00007 0.00005 0.00000 38 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 39 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00042 24 3PZ 0.00000 0.00000 0.00000 0.00007 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 26 2S -0.01054 0.00000 -0.00002 0.00006 0.14532 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01053 0.00003 0.00000 0.00000 -0.00182 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01053 0.00003 0.00000 0.00000 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23460 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00047 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 31 2S -0.01054 0.00003 0.00001 -0.00001 0.14532 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00003 0.00001 -0.00001 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23459 32 3PX 0.00000 0.00032 33 3PY 0.00000 0.00000 0.00012 34 3PZ 0.00000 0.00000 0.00000 0.00007 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 36 2S -0.01053 0.00004 0.00000 0.00000 0.14532 37 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00032 38 3PY 0.00000 0.00000 0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99018 3 2PX 1.98824 4 2PY 1.98824 5 2PZ 1.98824 6 3S 1.07710 7 3PX 0.64091 8 3PY 0.64091 9 3PZ 0.64089 10 4S 0.23896 11 4PX 0.13761 12 4PY 0.13761 13 4PZ 0.13765 14 5XX -0.00185 15 5YY -0.00185 16 5ZZ 0.00527 17 5XY 0.02854 18 5XZ 0.01426 19 5YZ 0.01426 20 2 H 1S 0.50968 21 2S 0.56870 22 3PX 0.00038 23 3PY 0.00439 24 3PZ 0.00088 25 3 H 1S 0.50969 26 2S 0.56870 27 3PX 0.00038 28 3PY 0.00038 29 3PZ 0.00488 30 4 H 1S 0.50968 31 2S 0.56870 32 3PX 0.00338 33 3PY 0.00138 34 3PZ 0.00088 35 5 H 1S 0.50968 36 2S 0.56870 37 3PX 0.00338 38 3PY 0.00138 39 3PZ 0.00088 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109449 0.388605 0.388616 0.388605 0.388605 2 H 0.388605 0.737792 -0.014129 -0.014121 -0.014121 3 H 0.388616 -0.014129 0.737805 -0.014129 -0.014129 4 H 0.388605 -0.014121 -0.014129 0.737792 -0.014121 5 H 0.388605 -0.014121 -0.014129 -0.014121 0.737792 Mulliken charges: 1 1 Si 0.336119 2 H -0.084028 3 H -0.084035 4 H -0.084028 5 H -0.084028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3454 YY= -16.3454 ZZ= -16.3458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7411 ZZZ= 1.0497 XYY= 0.0000 XXY= 0.7411 XXZ= -0.5238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4465 YYYY= -40.4465 ZZZZ= -40.3542 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1263 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4822 XXZZ= -13.5712 YYZZ= -13.5712 XXYZ= -0.1263 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126699002179D+01 E-N=-7.363951916314D+02 KE= 2.908038244548D+02 Symmetry A' KE= 2.648031278252D+02 Symmetry A" KE= 2.600069662960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125954 92.107457 2 (A1)--O -5.280555 13.113554 3 (A1)--O -3.638581 12.146404 4 (E)--O -3.638580 12.146402 5 (E)--O -3.638580 12.146402 6 (A1)--O -0.547264 1.179866 7 (E)--O -0.351851 0.853946 8 (E)--O -0.351851 0.853946 9 (A1)--O -0.351817 0.853935 10 (A1)--V 0.050510 0.583239 11 (E)--V 0.050544 0.583161 12 (E)--V 0.050544 0.583161 13 (A1)--V 0.122859 1.742232 14 (A1)--V 0.220505 0.580683 15 (E)--V 0.233947 1.592085 16 (E)--V 0.233947 1.592085 17 (A1)--V 0.233954 1.592038 18 (E)--V 0.555898 1.530218 19 (E)--V 0.555898 1.530218 20 (A1)--V 0.658998 1.490509 21 (E)--V 0.659020 1.490546 22 (E)--V 0.659020 1.490546 23 (A1)--V 0.974099 2.239847 24 (E)--V 1.128304 2.545095 25 (E)--V 1.128304 2.545095 26 (A1)--V 1.128353 2.545100 27 (A2)--V 1.977484 2.751416 28 (E)--V 1.977496 2.751418 29 (E)--V 1.977496 2.751418 30 (A1)--V 2.175665 2.975943 31 (E)--V 2.175773 2.976058 32 (E)--V 2.175773 2.976058 33 (E)--V 2.231961 3.048658 34 (E)--V 2.231961 3.048658 35 (A1)--V 2.427956 4.147816 36 (E)--V 2.765300 3.905377 37 (E)--V 2.765300 3.905377 38 (A1)--V 2.765303 3.905315 39 (A1)--V 3.044989 7.893773 Total kinetic energy from orbitals= 2.908038244548D+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: pkelis silane optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46381 2 Si 1 S Cor( 2S) 1.99926 -5.81440 3 Si 1 S Val( 3S) 1.07727 -0.25839 4 Si 1 S Ryd( 4S) 0.00000 0.24259 5 Si 1 S Ryd( 5S) 0.00000 2.95266 6 Si 1 px Cor( 2p) 1.99994 -3.63237 7 Si 1 px Val( 3p) 0.75345 -0.01445 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63237 10 Si 1 py Val( 3p) 0.75345 -0.01445 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63237 13 Si 1 pz Val( 3p) 0.75345 -0.01449 14 Si 1 pz Ryd( 4p) 0.00000 0.20089 15 Si 1 dxy Ryd( 3d) 0.00754 0.73128 16 Si 1 dxz Ryd( 3d) 0.00377 0.65599 17 Si 1 dyz Ryd( 3d) 0.00377 0.65599 18 Si 1 dx2y2 Ryd( 3d) 0.00754 0.73128 19 Si 1 dz2 Ryd( 3d) 0.01131 0.80647 20 H 2 S Val( 1S) 1.15662 -0.14569 21 H 2 S Ryd( 2S) 0.00037 0.86673 22 H 2 px Ryd( 2p) 0.00002 2.10660 23 H 2 py Ryd( 2p) 0.00027 2.62817 24 H 2 pz Ryd( 2p) 0.00005 2.17173 25 H 3 S Val( 1S) 1.15664 -0.14567 26 H 3 S Ryd( 2S) 0.00037 0.86677 27 H 3 px Ryd( 2p) 0.00002 2.10662 28 H 3 py Ryd( 2p) 0.00002 2.10662 29 H 3 pz Ryd( 2p) 0.00030 2.69332 30 H 4 S Val( 1S) 1.15662 -0.14569 31 H 4 S Ryd( 2S) 0.00037 0.86673 32 H 4 px Ryd( 2p) 0.00021 2.49778 33 H 4 py Ryd( 2p) 0.00009 2.23699 34 H 4 pz Ryd( 2p) 0.00005 2.17173 35 H 5 S Val( 1S) 1.15662 -0.14569 36 H 5 S Ryd( 2S) 0.00037 0.86673 37 H 5 px Ryd( 2p) 0.00021 2.49778 38 H 5 py Ryd( 2p) 0.00009 2.23699 39 H 5 pz Ryd( 2p) 0.00005 2.17173 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62938 9.99907 3.33761 0.03394 13.37062 H 2 -0.15734 0.00000 1.15662 0.00072 1.15734 H 3 -0.15736 0.00000 1.15664 0.00072 1.15736 H 4 -0.15734 0.00000 1.15662 0.00072 1.15734 H 5 -0.15734 0.00000 1.15662 0.00072 1.15734 ======================================================================= * Total * 0.00000 9.99907 7.96410 0.03683 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96410 ( 99.5513% of 8) Natural Minimal Basis 17.96317 ( 99.7954% of 18) Natural Rydberg Basis 0.03683 ( 0.2046% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.08)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96105 0.03895 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96198 ( 99.525% of 8) ================== ============================ Total Lewis 17.96105 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03708 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03895 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99050) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.0000 0.0000 0.2865 0.0000 0.0000 0.0000 0.0573 -0.0811 -0.0351 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0149 -0.0053 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.1053 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0000 0.0158 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 -0.0702 0.0496 -0.0286 0.0405 -0.0351 ( 57.92%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0129 0.0075 -0.0053 4. (1.99050) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 0.0702 -0.0496 -0.0286 0.0405 -0.0351 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0129 0.0075 -0.0053 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. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) 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. (1.99994) 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. (1.99994) 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. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 18. (0.00001) RY*( 9)Si 1 s( 0.00%)p 1.00( 0.99%)d99.96( 99.01%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0000 -0.2386 -0.0844 21. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00002) RY*( 3) H 2 s( 5.76%)p16.37( 94.24%) 23. (0.00002) RY*( 4) H 2 s( 0.67%)p99.99( 99.33%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0000 0.0000 0.2531 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 3 s( 6.43%)p14.55( 93.57%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.2066 0.1193 -0.0844 29. (0.00002) RY*( 2) H 4 s( 4.38%)p21.82( 95.62%) 30. (0.00002) RY*( 3) H 4 s( 1.38%)p71.68( 98.62%) 31. (0.00002) RY*( 4) H 4 s( 0.67%)p99.99( 99.33%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.2066 0.1193 -0.0844 33. (0.00002) RY*( 2) H 5 s( 4.38%)p21.82( 95.62%) 34. (0.00002) RY*( 3) H 5 s( 1.38%)p71.68( 98.62%) 35. (0.00002) RY*( 4) H 5 s( 0.67%)p99.99( 99.33%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.0000 0.0000 0.2865 0.0000 0.0000 0.0000 0.0573 -0.0811 -0.0351 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0149 -0.0053 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.1053 ( 42.07%) -0.6487* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0000 0.0158 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 -0.0702 0.0496 -0.0286 0.0405 -0.0351 ( 42.08%) -0.6487* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0129 0.0075 -0.0053 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 0.0702 -0.0496 -0.0286 0.0405 -0.0351 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0129 0.0075 -0.0053 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 ======================================================================================== None exceeding thresholds 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 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.60 6.80 0.057 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.60 6.80 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.60 6.80 0.057 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.60 6.80 0.057 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.52 6.05 0.050 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.52 6.05 0.050 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.52 6.05 0.050 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.52 6.05 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99050 -0.43320 38(g),39(g),37(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43316 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43320 36(g),39(g),37(g) 4. BD ( 1)Si 1 - H 5 1.99050 -0.43320 36(g),38(g),37(g) 5. CR ( 1)Si 1 2.00000 -65.46381 6. CR ( 2)Si 1 1.99926 -5.81414 20(v),24(v),28(v),32(v) 36(g),38(g),39(g),37(g) 7. CR ( 3)Si 1 1.99994 -3.63237 8. CR ( 4)Si 1 1.99994 -3.63237 9. CR ( 5)Si 1 1.99994 -3.63237 10. RY*( 1)Si 1 0.00000 0.24259 11. RY*( 2)Si 1 0.00000 2.95266 12. RY*( 3)Si 1 0.00000 0.20088 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20090 15. RY*( 6)Si 1 0.00001 0.71285 16. RY*( 7)Si 1 0.00000 0.64778 17. RY*( 8)Si 1 0.00000 0.64646 18. RY*( 9)Si 1 0.00001 0.71417 19. RY*( 10)Si 1 0.00001 0.77982 20. RY*( 1) H 2 0.00040 0.98668 21. RY*( 2) H 2 0.00002 2.10660 22. RY*( 3) H 2 0.00002 2.52322 23. RY*( 4) H 2 0.00002 2.15526 24. RY*( 1) H 3 0.00040 0.98672 25. RY*( 2) H 3 0.00002 2.10662 26. RY*( 3) H 3 0.00002 2.10662 27. RY*( 4) H 3 0.00001 2.57190 28. RY*( 1) H 4 0.00040 0.98668 29. RY*( 2) H 4 0.00002 2.42368 30. RY*( 3) H 4 0.00002 2.20616 31. RY*( 4) H 4 0.00002 2.15524 32. RY*( 1) H 5 0.00040 0.98668 33. RY*( 2) H 5 0.00002 2.42368 34. RY*( 3) H 5 0.00002 2.20616 35. RY*( 4) H 5 0.00002 2.15524 36. BD*( 1)Si 1 - H 2 0.00927 0.23346 37. BD*( 1)Si 1 - H 3 0.00927 0.23347 38. BD*( 1)Si 1 - H 4 0.00927 0.23346 39. BD*( 1)Si 1 - H 5 0.00927 0.23346 ------------------------------- Total Lewis 17.96105 ( 99.7836%) Valence non-Lewis 0.03708 ( 0.2060%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|H4Si1|PK1615|09- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||pkelis silane optimisation||0,1|Si,0.,0.,0 .0013422454|H,-0.0000000001,1.3999969263,-0.4934048506|H,0.,0.,1.48619 73174|H,-1.2124329034,-0.6999984633,-0.4934048506|H,1.2124329035,-0.69 99984631,-0.4934048506||Version=EM64W-G09RevD.01|State=1-A1|HF=-291.88 80268|RMSD=3.585e-009|RMSF=9.838e-006|Dipole=0.,0.,-0.0002511|Quadrupo le=0.0000977,0.0000977,-0.0001954,0.,0.,0.|PG=C03V [C3(H1Si1),3SGV(H1) ]||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 12:06:01 2016. 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\1st Yr Lab\bani_sih4_optf_pop.chk" -------------------------- pkelis silane optimisation -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.,0.,0.0013422454 H,0,-0.0000000001,1.3999969263,-0.4934048506 H,0,0.,0.,1.4861973174 H,0,-1.2124329034,-0.6999984633,-0.4934048506 H,0,1.2124329035,-0.6999984631,-0.4934048506 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4849 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4848 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4848 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.463 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4795 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4795 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.463 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.463 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4795 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.9899 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 119.9899 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0202 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 119.9899 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 0.000000 0.001342 2 1 0 0.000000 1.399997 -0.493405 3 1 0 0.000000 0.000000 1.486197 4 1 0 -1.212433 -0.699998 -0.493405 5 1 0 1.212433 -0.699998 -0.493405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484845 0.000000 3 H 1.484855 2.424627 0.000000 4 H 1.484845 2.424866 2.424627 0.000000 5 H 1.484845 2.424866 2.424627 2.424866 0.000000 Stoichiometry H4Si Framework group C3V[C3(HSi),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000034 2 1 0 0.000000 1.399997 0.494781 3 1 0 0.000000 0.000000 -1.484821 4 1 0 1.212433 -0.699998 0.494781 5 1 0 -1.212433 -0.699998 0.494781 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2944518 85.2944518 85.2818541 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 27 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2669900218 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 39 RedAO= T EigKep= 1.29D-02 NBF= 27 12 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 27 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\1st Yr Lab\bani_sih4_optf_pop.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 (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1193396. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -291.888026847 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. 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=11111 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=1168484. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.25D-15 8.33D-09 XBig12= 1.61D+01 2.66D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.25D-15 8.33D-09 XBig12= 1.86D-01 2.24D-01. 12 vectors produced by pass 2 Test12= 2.25D-15 8.33D-09 XBig12= 5.72D-04 1.09D-02. 12 vectors produced by pass 3 Test12= 2.25D-15 8.33D-09 XBig12= 9.49D-07 3.23D-04. 10 vectors produced by pass 4 Test12= 2.25D-15 8.33D-09 XBig12= 2.82D-10 7.28D-06. 3 vectors produced by pass 5 Test12= 2.25D-15 8.33D-09 XBig12= 5.64D-14 7.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 61 with 12 vectors. Isotropic polarizability for W= 0.000000 22.80 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 (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12595 -5.28055 -3.63858 -3.63858 -3.63858 Alpha occ. eigenvalues -- -0.54726 -0.35185 -0.35185 -0.35182 Alpha virt. eigenvalues -- 0.05051 0.05054 0.05054 0.12286 0.22051 Alpha virt. eigenvalues -- 0.23395 0.23395 0.23395 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65900 0.65902 0.65902 0.97410 1.12830 Alpha virt. eigenvalues -- 1.12830 1.12835 1.97748 1.97750 1.97750 Alpha virt. eigenvalues -- 2.17566 2.17577 2.17577 2.23196 2.23196 Alpha virt. eigenvalues -- 2.42796 2.76530 2.76530 2.76530 3.04499 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -66.12595 -5.28055 -3.63858 -3.63858 -3.63858 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99148 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99148 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02764 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03151 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03151 9 3PZ 0.00000 0.00000 0.03151 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00789 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00789 13 4PZ 0.00000 0.00000 -0.00789 0.00000 0.00000 14 5XX 0.00972 -0.01932 0.00047 0.00000 -0.00067 15 5YY 0.00972 -0.01932 0.00047 0.00000 0.00067 16 5ZZ 0.00972 -0.01932 -0.00095 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00078 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00055 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00055 20 2 H 1S 0.00016 -0.00068 -0.00024 0.00000 -0.00069 21 2S 0.00002 0.00028 -0.00027 0.00000 -0.00076 22 3PX 0.00000 0.00000 0.00000 -0.00035 0.00000 23 3PY 0.00015 -0.00035 -0.00007 0.00000 -0.00054 24 3PZ 0.00005 -0.00013 -0.00038 0.00000 -0.00007 25 3 H 1S 0.00016 -0.00068 0.00073 0.00000 0.00000 26 2S 0.00002 0.00028 0.00081 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.00035 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00035 29 3PZ -0.00016 0.00038 -0.00057 0.00000 0.00000 30 4 H 1S 0.00016 -0.00068 -0.00024 -0.00059 0.00034 31 2S 0.00002 0.00028 -0.00027 -0.00066 0.00038 32 3PX 0.00013 -0.00031 -0.00006 -0.00050 0.00008 33 3PY -0.00007 0.00018 0.00003 0.00008 -0.00040 34 3PZ 0.00005 -0.00013 -0.00038 -0.00006 0.00003 35 5 H 1S 0.00016 -0.00068 -0.00024 0.00059 0.00034 36 2S 0.00002 0.00028 -0.00027 0.00066 0.00038 37 3PX -0.00013 0.00031 0.00006 -0.00050 -0.00008 38 3PY -0.00007 0.00018 0.00003 -0.00008 -0.00040 39 3PZ 0.00005 -0.00013 -0.00038 0.00006 0.00003 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.54726 -0.35185 -0.35185 -0.35182 0.05051 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00003 2 2S -0.27507 0.00000 0.00000 0.00000 -0.00010 3 2PX 0.00000 -0.16969 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.16969 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16968 -0.09880 6 3S 0.58224 0.00000 0.00000 0.00001 0.00040 7 3PX 0.00000 0.40049 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.40049 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40049 0.30916 10 4S 0.13911 0.00000 0.00000 -0.00001 0.00047 11 4PX 0.00000 0.09050 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09050 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09053 1.32271 14 5XX -0.01269 0.00000 -0.05272 0.03728 -0.07105 15 5YY -0.01269 0.00000 0.05272 0.03728 -0.07105 16 5ZZ -0.01271 0.00000 0.00000 -0.07456 0.14209 17 5XY 0.00000 -0.06088 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04303 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.04303 0.00000 0.00000 20 2 H 1S 0.12832 0.00000 0.28215 0.09975 -0.05185 21 2S 0.08859 0.00000 0.31190 0.11028 -0.37821 22 3PX 0.00000 0.00351 0.00000 0.00000 0.00000 23 3PY -0.01056 0.00000 -0.00884 -0.00437 -0.00529 24 3PZ -0.00373 0.00000 -0.00437 0.00197 0.01621 25 3 H 1S 0.12831 0.00000 0.00000 -0.29927 0.15525 26 2S 0.08858 0.00000 0.00000 -0.33083 1.13355 27 3PX 0.00000 0.00351 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00351 0.00000 0.00000 29 3PZ 0.01120 0.00000 0.00000 -0.01038 0.00126 30 4 H 1S 0.12832 0.24435 -0.14108 0.09975 -0.05185 31 2S 0.08859 0.27012 -0.15595 0.11028 -0.37821 32 3PX -0.00915 -0.00575 0.00535 -0.00378 -0.00458 33 3PY 0.00528 0.00535 0.00043 0.00218 0.00264 34 3PZ -0.00373 -0.00378 0.00218 0.00197 0.01621 35 5 H 1S 0.12832 -0.24435 -0.14108 0.09975 -0.05185 36 2S 0.08859 -0.27012 -0.15595 0.11028 -0.37821 37 3PX 0.00915 -0.00575 -0.00535 0.00378 0.00458 38 3PY 0.00528 -0.00535 0.00043 0.00218 0.00264 39 3PZ -0.00373 0.00378 0.00218 0.00197 0.01621 11 12 13 14 15 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.05054 0.05054 0.12286 0.22051 0.23395 1 1 Si 1S 0.00000 0.00000 0.07481 -0.01739 0.00000 2 2S 0.00000 0.00000 -0.18524 -0.12336 0.00000 3 2PX -0.09877 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.09877 0.00000 0.00000 -0.28916 5 2PZ 0.00000 0.00000 0.00001 -0.00033 0.00000 6 3S 0.00000 0.00000 1.59938 -1.06380 0.00000 7 3PX 0.30910 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.30910 0.00000 0.00000 1.29280 9 3PZ 0.00000 0.00000 -0.00002 0.00145 0.00000 10 4S 0.00000 0.00000 -0.09327 3.88850 0.00000 11 4PX 1.32306 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.32306 0.00000 0.00000 -0.98181 13 4PZ 0.00000 0.00000 -0.00075 -0.00193 0.00000 14 5XX 0.00000 0.10050 -0.03696 0.05296 0.00648 15 5YY 0.00000 -0.10050 -0.03696 0.05296 -0.00648 16 5ZZ 0.00000 0.00000 -0.03704 0.05295 0.00000 17 5XY 0.11605 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.08201 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.08201 0.00000 0.00000 -0.00527 20 2 H 1S 0.00000 -0.14642 -0.08790 -0.14416 0.02657 21 2S 0.00000 -1.06919 -0.51170 -1.07838 -0.28316 22 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00313 -0.01434 0.01056 -0.02135 24 3PZ 0.00000 -0.00529 -0.00508 0.00374 -0.01109 25 3 H 1S 0.00000 0.00000 -0.08797 -0.14423 0.00000 26 2S 0.00000 0.00000 -0.51233 -1.07855 0.00000 27 3PX 0.01808 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.01808 0.00000 0.00000 0.01003 29 3PZ 0.00000 0.00000 0.01521 -0.01124 0.00000 30 4 H 1S -0.12680 0.07321 -0.08790 -0.14416 -0.01328 31 2S -0.92595 0.53459 -0.51170 -1.07838 0.14158 32 3PX 0.00687 0.00648 -0.01242 0.00914 0.01359 33 3PY 0.00648 0.01435 0.00717 -0.00528 0.00218 34 3PZ -0.00458 0.00264 -0.00508 0.00374 0.00554 35 5 H 1S 0.12680 0.07321 -0.08790 -0.14416 -0.01328 36 2S 0.92595 0.53459 -0.51170 -1.07838 0.14158 37 3PX 0.00687 -0.00648 0.01242 -0.00914 -0.01359 38 3PY -0.00648 0.01435 0.00717 -0.00528 0.00218 39 3PZ 0.00458 0.00264 -0.00508 0.00374 0.00554 16 17 18 19 20 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.23395 0.23395 0.55590 0.55590 0.65900 1 1 Si 1S 0.00000 0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00017 0.00000 0.00000 0.00001 3 2PX -0.28916 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.28916 0.00000 0.00000 0.03514 6 3S 0.00000 0.00118 0.00000 0.00000 -0.00011 7 3PX 1.29280 0.00000 0.00000 -0.00002 0.00000 8 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 9 3PZ 0.00000 1.29278 0.00000 0.00000 -0.03329 10 4S 0.00000 -0.00484 0.00000 0.00000 0.00046 11 4PX -0.98181 0.00000 0.00000 -0.00002 0.00000 12 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000 13 4PZ 0.00000 -0.98198 0.00000 0.00000 1.03566 14 5XX 0.00000 -0.00464 0.47855 0.00000 0.44173 15 5YY 0.00000 -0.00464 -0.47855 0.00000 0.44173 16 5ZZ 0.00000 0.00908 0.00000 0.00000 -0.88342 17 5XY 0.00748 0.00000 0.00000 0.55258 0.00000 18 5XZ -0.00527 0.00000 0.00000 0.78177 0.00000 19 5YZ 0.00000 0.00000 0.78177 0.00000 0.00000 20 2 H 1S 0.00000 0.00958 -0.00001 0.00000 0.14648 21 2S 0.00000 -0.09866 0.00005 0.00000 -0.50489 22 3PX 0.01003 0.00000 0.00000 0.06346 0.00000 23 3PY 0.00000 -0.01110 -0.02115 0.00000 0.00065 24 3PZ 0.00000 0.00610 0.05985 0.00000 -0.02457 25 3 H 1S 0.00000 -0.02799 0.00000 0.00000 -0.43913 26 2S 0.00000 0.30158 0.00000 0.00000 1.51387 27 3PX 0.01003 0.00000 0.00000 -0.06348 0.00000 28 3PY 0.00000 0.00000 -0.06348 0.00000 0.00000 29 3PZ 0.00000 -0.02526 0.00000 0.00000 -0.02270 30 4 H 1S 0.02301 0.00958 0.00000 -0.00001 0.14648 31 2S -0.24522 -0.09866 -0.00002 0.00004 -0.50489 32 3PX -0.01351 -0.00961 0.03664 0.00000 0.00056 33 3PY 0.01359 0.00555 0.04230 0.03664 -0.00033 34 3PZ -0.00960 0.00610 -0.02993 0.05184 -0.02457 35 5 H 1S -0.02301 0.00958 0.00000 0.00001 0.14648 36 2S 0.24522 -0.09866 -0.00002 -0.00004 -0.50489 37 3PX -0.01351 0.00961 -0.03664 0.00000 -0.00056 38 3PY -0.01359 0.00555 0.04230 -0.03664 -0.00033 39 3PZ 0.00960 0.00610 -0.02993 -0.05184 -0.02457 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65902 0.65902 0.97410 1.12830 1.12830 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08247 0.00000 0.00000 3 2PX -0.03513 0.00000 0.00000 0.10301 0.00000 4 2PY 0.00000 -0.03513 0.00000 0.00000 0.10301 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 3S 0.00000 0.00000 -0.66991 0.00000 0.00000 7 3PX 0.03324 0.00000 0.00000 -0.30051 0.00000 8 3PY 0.00000 0.03324 0.00000 0.00000 -0.30051 9 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 10 4S 0.00000 0.00000 3.14718 0.00000 0.00000 11 4PX -1.03590 0.00000 0.00000 0.40396 0.00000 12 4PY 0.00000 -1.03590 0.00000 0.00000 0.40396 13 4PZ 0.00000 0.00000 -0.00054 0.00000 0.00000 14 5XX 0.00000 0.62479 0.07903 0.00000 0.41933 15 5YY 0.00000 -0.62479 0.07903 0.00000 -0.41933 16 5ZZ 0.00000 0.00000 0.07928 0.00000 0.00000 17 5XY 0.72145 0.00000 0.00000 0.48420 0.00000 18 5XZ -0.50995 0.00000 0.00000 -0.34225 0.00000 19 5YZ 0.00000 -0.50995 0.00000 0.00000 -0.34225 20 2 H 1S 0.00000 -0.41404 0.69721 0.00000 1.09151 21 2S 0.00000 1.42757 -1.49234 0.00000 -0.97940 22 3PX 0.02483 0.00000 0.00000 0.03767 0.00000 23 3PY 0.00000 0.02294 -0.02242 0.00000 0.07069 24 3PZ 0.00000 -0.00067 -0.00791 0.00000 0.01166 25 3 H 1S 0.00000 0.00000 0.69727 0.00000 0.00000 26 2S 0.00000 0.00000 -1.49285 0.00000 0.00000 27 3PX 0.02481 0.00000 0.00000 0.03758 0.00000 28 3PY 0.00000 0.02481 0.00000 0.00000 0.03758 29 3PZ 0.00000 0.00000 0.02378 0.00000 0.00000 30 4 H 1S -0.35857 0.20702 0.69721 0.94528 -0.54576 31 2S 1.23632 -0.71379 -1.49234 -0.84819 0.48970 32 3PX 0.02341 0.00082 -0.01941 0.06244 -0.01430 33 3PY 0.00082 0.02435 0.01121 -0.01430 0.04593 34 3PZ -0.00058 0.00034 -0.00791 0.01010 -0.00583 35 5 H 1S 0.35857 0.20702 0.69721 -0.94528 -0.54576 36 2S -1.23632 -0.71379 -1.49234 0.84819 0.48970 37 3PX 0.02341 -0.00082 0.01941 0.06244 0.01430 38 3PY -0.00082 0.02435 0.01121 0.01430 0.04593 39 3PZ 0.00058 0.00034 -0.00791 -0.01010 -0.00583 26 27 28 29 30 (A1)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.12835 1.97748 1.97750 1.97750 2.17566 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 2 2S 0.00000 0.00000 0.00000 0.00000 0.00003 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.10299 0.00000 0.00000 0.00000 0.03577 6 3S -0.00005 0.00000 0.00000 0.00000 -0.00034 7 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 8 3PY 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29 3PZ -0.07482 0.00000 0.00000 0.00000 0.04153 30 4 H 1S -0.38589 0.00000 0.00005 -0.00003 -0.03571 31 2S 0.34616 0.00000 -0.00007 0.00004 0.08865 32 3PX -0.01013 -0.28869 -0.20401 -0.00007 -0.16098 33 3PY 0.00585 -0.50003 -0.00007 -0.20409 0.09294 34 3PZ -0.04174 0.00000 0.50006 -0.28871 0.56705 35 5 H 1S -0.38589 0.00000 -0.00005 -0.00003 -0.03571 36 2S 0.34616 0.00000 0.00007 0.00004 0.08865 37 3PX 0.01013 -0.28869 -0.20401 0.00007 0.16098 38 3PY 0.00585 0.50003 0.00007 -0.20409 0.09294 39 3PZ -0.04174 0.00000 -0.50006 -0.28871 0.56705 31 32 33 34 35 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.17577 2.17577 2.23196 2.23196 2.42796 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06716 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23223 3 2PX 0.03577 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.03577 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S 0.00000 0.00000 0.00000 0.00000 2.52923 7 3PX -0.13068 0.00000 0.00005 0.00000 0.00000 8 3PY 0.00000 -0.13068 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0.32278 9 3PZ 0.00000 0.00000 0.00000 0.32278 10 4S 0.13374 0.00000 0.00000 0.00000 0.03929 11 4PX 0.00000 0.04754 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04754 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04755 0.00000 14 5XX -0.01347 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01347 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01348 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03216 0.00000 0.07806 0.00975 0.00913 21 2S 0.05010 0.00000 0.11385 0.01423 0.01478 22 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 23 3PY 0.00187 0.00000 0.00136 0.00036 0.00021 24 3PZ 0.00023 0.00000 0.00036 0.00010 0.00003 25 3 H 1S 0.03215 0.00000 0.00000 0.08781 0.00913 26 2S 0.05008 0.00000 0.00000 0.12808 0.01479 27 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 29 3PZ 0.00210 0.00000 0.00000 0.00191 0.00024 30 4 H 1S 0.03216 0.05854 0.01951 0.00975 0.00913 31 2S 0.05010 0.08539 0.02846 0.01423 0.01478 32 3PX 0.00140 0.00055 0.00055 0.00027 0.00016 33 3PY 0.00047 0.00055 0.00001 0.00009 0.00005 34 3PZ 0.00023 0.00027 0.00009 0.00010 0.00003 35 5 H 1S 0.03216 0.05854 0.01951 0.00975 0.00913 36 2S 0.05010 0.08539 0.02846 0.01423 0.01478 37 3PX 0.00140 0.00055 0.00055 0.00027 0.00016 38 3PY 0.00047 0.00055 0.00001 0.00009 0.00005 39 3PZ 0.00023 0.00027 0.00009 0.00010 0.00003 11 12 13 14 15 11 4PX 0.01651 12 4PY 0.00000 0.01651 13 4PZ 0.00000 0.00000 0.01652 14 5XX 0.00000 0.00000 0.00000 0.00960 15 5YY 0.00000 0.00000 0.00000 -0.00051 0.00960 16 5ZZ 0.00000 0.00000 0.00000 -0.00143 -0.00143 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01734 0.00217 -0.00123 0.01130 21 2S 0.00000 0.03374 0.00422 -0.00744 0.01712 22 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00003 -0.00003 0.00026 24 3PZ 0.00000 0.00003 0.00003 -0.00001 0.00003 25 3 H 1S 0.00000 0.00000 0.01951 -0.00123 -0.00123 26 2S 0.00000 0.00000 0.03797 -0.00744 -0.00744 27 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00003 -0.00004 -0.00004 30 4 H 1S 0.01300 0.00433 0.00217 0.00499 -0.00127 31 2S 0.02530 0.00843 0.00422 0.00895 -0.00333 32 3PX -0.00002 0.00004 0.00002 0.00008 -0.00006 33 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 34 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00002 35 5 H 1S 0.01300 0.00433 0.00217 0.00499 -0.00127 36 2S 0.02530 0.00843 0.00422 0.00895 -0.00333 37 3PX -0.00002 0.00004 0.00002 0.00008 -0.00006 38 3PY 0.00004 0.00001 0.00001 0.00000 0.00000 39 3PZ 0.00002 0.00001 0.00003 0.00000 -0.00002 16 17 18 19 20 16 5ZZ 0.01238 17 5XY 0.00000 0.00741 18 5XZ 0.00000 0.00000 0.00370 19 5YZ 0.00000 0.00000 0.00000 0.00370 20 2 H 1S -0.00152 0.00000 0.00000 0.00423 0.21205 21 2S -0.00555 0.00000 0.00000 0.00270 0.14532 22 3PX 0.00000 -0.00007 0.00002 0.00000 0.00000 23 3PY -0.00008 0.00000 0.00000 0.00015 0.00000 24 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 25 3 H 1S 0.01524 0.00000 0.00000 0.00000 -0.00002 26 2S 0.02171 0.00000 0.00000 0.00000 -0.00182 27 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 29 3PZ 0.00042 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00152 0.00635 0.00317 0.00106 -0.00002 31 2S -0.00555 0.00406 0.00203 0.00068 -0.00182 32 3PX -0.00006 0.00013 0.00007 0.00005 0.00000 33 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 34 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 35 5 H 1S -0.00152 0.00635 0.00317 0.00106 -0.00002 36 2S -0.00555 0.00406 0.00203 0.00068 -0.00182 37 3PX -0.00006 0.00013 0.00007 0.00005 0.00000 38 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 39 3PZ -0.00001 0.00005 -0.00002 -0.00001 0.00000 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00042 24 3PZ 0.00000 0.00000 0.00000 0.00007 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 26 2S -0.01054 0.00000 -0.00002 0.00006 0.14532 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01053 0.00003 0.00000 0.00000 -0.00182 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01053 0.00003 0.00000 0.00000 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23460 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00047 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 31 2S -0.01054 0.00003 0.00001 -0.00001 0.14532 32 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00003 0.00001 -0.00001 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23459 32 3PX 0.00000 0.00032 33 3PY 0.00000 0.00000 0.00012 34 3PZ 0.00000 0.00000 0.00000 0.00007 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 36 2S -0.01053 0.00004 0.00000 0.00000 0.14532 37 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00032 38 3PY 0.00000 0.00000 0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99018 3 2PX 1.98824 4 2PY 1.98824 5 2PZ 1.98824 6 3S 1.07710 7 3PX 0.64091 8 3PY 0.64091 9 3PZ 0.64089 10 4S 0.23896 11 4PX 0.13761 12 4PY 0.13761 13 4PZ 0.13765 14 5XX -0.00185 15 5YY -0.00185 16 5ZZ 0.00527 17 5XY 0.02854 18 5XZ 0.01426 19 5YZ 0.01426 20 2 H 1S 0.50968 21 2S 0.56870 22 3PX 0.00038 23 3PY 0.00439 24 3PZ 0.00088 25 3 H 1S 0.50969 26 2S 0.56870 27 3PX 0.00038 28 3PY 0.00038 29 3PZ 0.00488 30 4 H 1S 0.50968 31 2S 0.56870 32 3PX 0.00338 33 3PY 0.00138 34 3PZ 0.00088 35 5 H 1S 0.50968 36 2S 0.56870 37 3PX 0.00338 38 3PY 0.00138 39 3PZ 0.00088 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109449 0.388605 0.388616 0.388605 0.388605 2 H 0.388605 0.737792 -0.014129 -0.014121 -0.014121 3 H 0.388616 -0.014129 0.737805 -0.014129 -0.014129 4 H 0.388605 -0.014121 -0.014129 0.737792 -0.014121 5 H 0.388605 -0.014121 -0.014129 -0.014121 0.737792 Mulliken charges: 1 1 Si 0.336119 2 H -0.084028 3 H -0.084035 4 H -0.084028 5 H -0.084028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 APT charges: 1 1 Si 0.990038 2 H -0.247497 3 H -0.247533 4 H -0.247500 5 H -0.247500 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.000006 Electronic spatial extent (au): = 67.9511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3454 YY= -16.3454 ZZ= -16.3458 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7411 ZZZ= 1.0497 XYY= 0.0000 XXY= 0.7411 XXZ= -0.5238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4465 YYYY= -40.4465 ZZZZ= -40.3542 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1263 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4822 XXZZ= -13.5712 YYZZ= -13.5712 XXYZ= -0.1263 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126699002179D+01 E-N=-7.363951916314D+02 KE= 2.908038244548D+02 Symmetry A' KE= 2.648031278252D+02 Symmetry A" KE= 2.600069662960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125954 92.107457 2 (A1)--O -5.280555 13.113554 3 (A1)--O -3.638581 12.146404 4 (E)--O -3.638580 12.146402 5 (E)--O -3.638580 12.146402 6 (A1)--O -0.547264 1.179866 7 (E)--O -0.351851 0.853946 8 (E)--O -0.351851 0.853946 9 (A1)--O -0.351817 0.853935 10 (A1)--V 0.050510 0.583239 11 (E)--V 0.050544 0.583161 12 (E)--V 0.050544 0.583161 13 (A1)--V 0.122859 1.742232 14 (A1)--V 0.220505 0.580683 15 (E)--V 0.233947 1.592085 16 (E)--V 0.233947 1.592085 17 (A1)--V 0.233954 1.592038 18 (E)--V 0.555898 1.530218 19 (E)--V 0.555898 1.530218 20 (A1)--V 0.658998 1.490509 21 (E)--V 0.659020 1.490546 22 (E)--V 0.659020 1.490546 23 (A1)--V 0.974099 2.239847 24 (E)--V 1.128304 2.545095 25 (E)--V 1.128304 2.545095 26 (A1)--V 1.128353 2.545100 27 (A2)--V 1.977484 2.751416 28 (E)--V 1.977496 2.751418 29 (E)--V 1.977496 2.751418 30 (A1)--V 2.175665 2.975943 31 (E)--V 2.175773 2.976058 32 (E)--V 2.175773 2.976058 33 (E)--V 2.231961 3.048658 34 (E)--V 2.231961 3.048658 35 (A1)--V 2.427956 4.147816 36 (E)--V 2.765300 3.905377 37 (E)--V 2.765300 3.905377 38 (A1)--V 2.765303 3.905315 39 (A1)--V 3.044989 7.893773 Total kinetic energy from orbitals= 2.908038244548D+02 Exact polarizability: 22.798 0.000 22.798 0.000 0.000 22.796 Approx polarizability: 29.669 0.000 29.669 0.000 0.000 29.664 ******************************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: pkelis silane optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46381 2 Si 1 S Cor( 2S) 1.99926 -5.81440 3 Si 1 S Val( 3S) 1.07727 -0.25839 4 Si 1 S Ryd( 4S) 0.00000 0.24259 5 Si 1 S Ryd( 5S) 0.00000 2.95266 6 Si 1 px Cor( 2p) 1.99994 -3.63237 7 Si 1 px Val( 3p) 0.75345 -0.01445 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63237 10 Si 1 py Val( 3p) 0.75345 -0.01445 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63237 13 Si 1 pz Val( 3p) 0.75345 -0.01449 14 Si 1 pz Ryd( 4p) 0.00000 0.20089 15 Si 1 dxy Ryd( 3d) 0.00754 0.73128 16 Si 1 dxz Ryd( 3d) 0.00377 0.65599 17 Si 1 dyz Ryd( 3d) 0.00377 0.65599 18 Si 1 dx2y2 Ryd( 3d) 0.00754 0.73128 19 Si 1 dz2 Ryd( 3d) 0.01131 0.80647 20 H 2 S Val( 1S) 1.15662 -0.14569 21 H 2 S Ryd( 2S) 0.00037 0.86673 22 H 2 px Ryd( 2p) 0.00002 2.10660 23 H 2 py Ryd( 2p) 0.00027 2.62817 24 H 2 pz Ryd( 2p) 0.00005 2.17173 25 H 3 S Val( 1S) 1.15664 -0.14567 26 H 3 S Ryd( 2S) 0.00037 0.86677 27 H 3 px Ryd( 2p) 0.00002 2.10662 28 H 3 py Ryd( 2p) 0.00002 2.10662 29 H 3 pz Ryd( 2p) 0.00030 2.69332 30 H 4 S Val( 1S) 1.15662 -0.14569 31 H 4 S Ryd( 2S) 0.00037 0.86673 32 H 4 px Ryd( 2p) 0.00021 2.49778 33 H 4 py Ryd( 2p) 0.00009 2.23699 34 H 4 pz Ryd( 2p) 0.00005 2.17173 35 H 5 S Val( 1S) 1.15662 -0.14569 36 H 5 S Ryd( 2S) 0.00037 0.86673 37 H 5 px Ryd( 2p) 0.00021 2.49778 38 H 5 py Ryd( 2p) 0.00009 2.23699 39 H 5 pz Ryd( 2p) 0.00005 2.17173 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62938 9.99907 3.33761 0.03394 13.37062 H 2 -0.15734 0.00000 1.15662 0.00072 1.15734 H 3 -0.15736 0.00000 1.15664 0.00072 1.15736 H 4 -0.15734 0.00000 1.15662 0.00072 1.15734 H 5 -0.15734 0.00000 1.15662 0.00072 1.15734 ======================================================================= * Total * 0.00000 9.99907 7.96410 0.03683 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96410 ( 99.5513% of 8) Natural Minimal Basis 17.96317 ( 99.7954% of 18) Natural Rydberg Basis 0.03683 ( 0.2046% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.08)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96105 0.03895 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96198 ( 99.525% of 8) ================== ============================ Total Lewis 17.96105 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03708 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03895 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99050) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.0000 0.0000 0.2865 0.0000 0.0000 0.0000 0.0573 -0.0811 -0.0351 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0149 -0.0053 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.1053 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0000 0.0158 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 -0.0702 0.0496 -0.0286 0.0405 -0.0351 ( 57.92%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0129 0.0075 -0.0053 4. (1.99050) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 0.0702 -0.0496 -0.0286 0.0405 -0.0351 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0129 0.0075 -0.0053 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. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) 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. (1.99994) 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. (1.99994) 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. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 18. (0.00001) RY*( 9)Si 1 s( 0.00%)p 1.00( 0.99%)d99.96( 99.01%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0000 -0.2386 -0.0844 21. (0.00002) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00002) RY*( 3) H 2 s( 5.76%)p16.37( 94.24%) 23. (0.00002) RY*( 4) H 2 s( 0.67%)p99.99( 99.33%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0000 0.0000 0.2531 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 3 s( 6.43%)p14.55( 93.57%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.2066 0.1193 -0.0844 29. (0.00002) RY*( 2) H 4 s( 4.38%)p21.82( 95.62%) 30. (0.00002) RY*( 3) H 4 s( 1.38%)p71.68( 98.62%) 31. (0.00002) RY*( 4) H 4 s( 0.67%)p99.99( 99.33%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.2066 0.1193 -0.0844 33. (0.00002) RY*( 2) H 5 s( 4.38%)p21.82( 95.62%) 34. (0.00002) RY*( 3) H 5 s( 1.38%)p71.68( 98.62%) 35. (0.00002) RY*( 4) H 5 s( 0.67%)p99.99( 99.33%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8104 0.0000 0.0000 0.2865 0.0000 0.0000 0.0000 0.0573 -0.0811 -0.0351 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0149 -0.0053 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.1053 ( 42.07%) -0.6487* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0000 0.0158 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 -0.0702 0.0496 -0.0286 0.0405 -0.0351 ( 42.08%) -0.6487* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0129 0.0075 -0.0053 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.7019 0.0000 0.0000 -0.4052 0.0000 0.0000 0.2865 0.0000 0.0702 -0.0496 -0.0286 0.0405 -0.0351 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0129 0.0075 -0.0053 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 ======================================================================================== None exceeding thresholds 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 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.60 6.80 0.057 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.60 6.80 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.60 6.80 0.057 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.60 6.80 0.057 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.52 6.05 0.050 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.52 6.05 0.050 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.52 6.05 0.050 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.52 6.05 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99050 -0.43320 38(g),39(g),37(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43316 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43320 36(g),39(g),37(g) 4. BD ( 1)Si 1 - H 5 1.99050 -0.43320 36(g),38(g),37(g) 5. CR ( 1)Si 1 2.00000 -65.46381 6. CR ( 2)Si 1 1.99926 -5.81414 20(v),24(v),28(v),32(v) 36(g),38(g),39(g),37(g) 7. CR ( 3)Si 1 1.99994 -3.63237 8. CR ( 4)Si 1 1.99994 -3.63237 9. CR ( 5)Si 1 1.99994 -3.63237 10. RY*( 1)Si 1 0.00000 0.24259 11. RY*( 2)Si 1 0.00000 2.95266 12. RY*( 3)Si 1 0.00000 0.20088 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20090 15. RY*( 6)Si 1 0.00001 0.71285 16. RY*( 7)Si 1 0.00000 0.64778 17. RY*( 8)Si 1 0.00000 0.64646 18. RY*( 9)Si 1 0.00001 0.71417 19. RY*( 10)Si 1 0.00001 0.77982 20. RY*( 1) H 2 0.00040 0.98668 21. RY*( 2) H 2 0.00002 2.10660 22. RY*( 3) H 2 0.00002 2.52322 23. RY*( 4) H 2 0.00002 2.15526 24. RY*( 1) H 3 0.00040 0.98672 25. RY*( 2) H 3 0.00002 2.10662 26. RY*( 3) H 3 0.00002 2.10662 27. RY*( 4) H 3 0.00001 2.57190 28. RY*( 1) H 4 0.00040 0.98668 29. RY*( 2) H 4 0.00002 2.42368 30. RY*( 3) H 4 0.00002 2.20616 31. RY*( 4) H 4 0.00002 2.15524 32. RY*( 1) H 5 0.00040 0.98668 33. RY*( 2) H 5 0.00002 2.42368 34. RY*( 3) H 5 0.00002 2.20616 35. RY*( 4) H 5 0.00002 2.15524 36. BD*( 1)Si 1 - H 2 0.00927 0.23346 37. BD*( 1)Si 1 - H 3 0.00927 0.23347 38. BD*( 1)Si 1 - H 4 0.00927 0.23346 39. BD*( 1)Si 1 - H 5 0.00927 0.23346 ------------------------------- Total Lewis 17.96105 ( 99.7836%) Valence non-Lewis 0.03708 ( 0.2060%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (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 --- -9.0922 -8.8261 -0.0025 0.0201 0.0862 6.7044 Low frequencies --- 918.6229 918.9754 918.9757 Diagonal vibrational polarizability: 5.0978094 5.0978514 5.1012755 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 A1 E E Frequencies -- 918.6229 918.9754 918.9756 Red. masses -- 1.0954 1.0954 1.0954 Frc consts -- 0.5446 0.5450 0.5450 IR Inten -- 136.1434 136.1523 136.1542 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.06 0.00 0.06 0.00 0.06 0.00 0.00 2 1 0.00 0.20 -0.54 0.00 -0.04 0.20 -0.61 0.00 0.00 3 1 0.00 0.00 0.04 0.00 -0.61 0.00 -0.61 0.00 0.00 4 1 0.18 -0.10 -0.54 -0.25 -0.47 -0.10 -0.18 -0.25 0.18 5 1 -0.18 -0.10 -0.54 0.25 -0.47 -0.10 -0.18 0.25 -0.18 4 5 6 E E A1 Frequencies -- 978.4645 978.4660 2244.2235 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5685 0.5685 2.9907 IR Inten -- 0.0001 0.0001 0.0016 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.17 0.47 0.50 0.00 0.00 0.00 0.47 0.17 3 1 0.00 -0.50 0.00 -0.50 0.00 0.00 0.00 0.00 -0.50 4 1 0.29 0.33 -0.24 0.00 0.29 0.41 0.41 -0.24 0.17 5 1 -0.29 0.33 -0.24 0.00 -0.29 -0.41 -0.41 -0.24 0.17 7 8 9 ?A ?A ?A Frequencies -- 2254.6698 2254.6800 2254.6812 Red. masses -- 1.0514 1.0514 1.0514 Frc consts -- 3.1491 3.1492 3.1492 IR Inten -- 143.4912 143.4223 143.4035 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.04 0.00 0.04 0.00 0.04 0.00 0.00 2 1 0.00 -0.26 -0.08 0.00 -0.77 -0.28 0.01 0.00 0.00 3 1 0.00 0.00 -0.87 0.00 0.01 -0.02 0.01 0.00 0.00 4 1 -0.25 0.14 -0.09 0.33 -0.18 0.14 -0.57 0.34 -0.24 5 1 0.25 0.14 -0.09 -0.33 -0.18 0.14 -0.57 -0.34 0.24 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 32.00823 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 21.15895 21.15895 21.16208 X 0.80000 0.60000 0.00000 Y -0.60000 0.80000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 4.09348 4.09348 4.09288 Rotational constants (GHZ): 85.29445 85.29445 85.28185 Zero-point vibrational energy 82074.3 (Joules/Mol) 19.61624 (Kcal/Mol) Vibrational temperatures: 1321.69 1322.20 1322.20 1407.79 1407.79 (Kelvin) 3228.93 3243.96 3243.98 3243.98 Zero-point correction= 0.031260 (Hartree/Particle) Thermal correction to Energy= 0.034325 Thermal correction to Enthalpy= 0.035269 Thermal correction to Gibbs Free Energy= 0.010736 Sum of electronic and zero-point Energies= -291.856766 Sum of electronic and thermal Energies= -291.853702 Sum of electronic and thermal Enthalpies= -291.852758 Sum of electronic and thermal Free Energies= -291.877291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.539 8.207 51.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 14.718 Vibrational 19.762 2.245 0.594 Q Log10(Q) Ln(Q) Total Bot 0.115321D-04 -4.938090 -11.370373 Total V=0 0.275865D+10 9.440696 21.738006 Vib (Bot) 0.441127D-14 -14.355436 -33.054613 Vib (V=0) 0.105524D+01 0.023350 0.053765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778114 Rotational 0.367281D+03 2.564998 5.906127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000032334 2 1 0.000000000 -0.000003123 -0.000011189 3 1 0.000000000 0.000000000 0.000001232 4 1 0.000002704 0.000001561 -0.000011189 5 1 -0.000002704 0.000001561 -0.000011189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032334 RMS 0.000009838 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013252 RMS 0.000006865 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 R4 A1 R1 0.18714 R2 0.00165 0.18715 R3 0.00165 0.00165 0.18715 R4 0.00165 0.00165 0.00165 0.18715 A1 0.00084 0.00084 -0.00053 -0.00116 0.01492 A2 0.00132 -0.00034 0.00147 -0.00245 -0.00563 A3 0.00258 -0.00207 -0.00229 0.00178 -0.00951 A4 -0.00034 0.00132 0.00147 -0.00245 -0.00563 A5 -0.00207 0.00258 -0.00229 0.00179 -0.00952 A6 -0.00233 -0.00233 0.00217 0.00249 0.01536 D1 -0.00163 -0.00163 -0.00115 0.00441 -0.01139 D2 0.00134 0.00134 -0.00346 0.00077 0.00662 D3 -0.00177 0.00312 -0.00173 0.00038 0.00331 D4 -0.00311 0.00177 0.00173 -0.00038 -0.00332 A2 A3 A4 A5 A6 A2 0.02916 A3 -0.01714 0.05689 A4 0.00022 0.01520 0.02915 A5 0.01520 -0.02589 -0.01714 0.05689 A6 -0.02181 -0.01956 -0.02180 -0.01953 0.06733 D1 -0.01110 0.01283 -0.01109 0.01285 0.00789 D2 -0.00807 0.00733 -0.00808 0.00733 -0.00512 D3 -0.01185 -0.00189 0.00377 0.00922 -0.00256 D4 -0.00377 -0.00921 0.01186 0.00189 0.00256 D1 D2 D3 D4 D1 0.02753 D2 0.00178 0.01708 D3 0.00089 0.00854 0.01724 D4 -0.00089 -0.00855 0.00870 0.01725 ITU= 0 Eigenvalues --- 0.03453 0.03931 0.06153 0.09795 0.09881 Eigenvalues --- 0.18589 0.18589 0.18602 0.19209 Angle between quadratic step and forces= 20.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012200 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80595 0.00000 0.00000 0.00001 0.00001 2.80596 R2 2.80597 0.00000 0.00000 -0.00001 -0.00001 2.80596 R3 2.80595 0.00000 0.00000 0.00001 0.00001 2.80596 R4 2.80595 0.00000 0.00000 0.00001 0.00001 2.80596 A1 1.91049 0.00000 0.00000 0.00014 0.00014 1.91063 A2 1.91078 0.00000 0.00000 -0.00014 -0.00014 1.91064 A3 1.91078 -0.00001 0.00000 -0.00014 -0.00014 1.91064 A4 1.91049 0.00001 0.00000 0.00014 0.00014 1.91063 A5 1.91049 0.00001 0.00000 0.00014 0.00014 1.91063 A6 1.91078 -0.00001 0.00000 -0.00014 -0.00014 1.91064 D1 -2.09422 -0.00001 0.00000 -0.00017 -0.00017 -2.09439 D2 2.09422 0.00001 0.00000 0.00017 0.00017 2.09439 D3 -2.09475 0.00001 0.00000 0.00034 0.00034 -2.09440 D4 2.09422 0.00001 0.00000 0.00017 0.00017 2.09439 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.854114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4848 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4795 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4795 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.463 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.463 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4795 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9899 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9899 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0202 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.9899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|H4Si1|PK1615|09- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||pkelis silane optimisation||0,1|Si,0.,0.,0.0013422454|H, -0.0000000001,1.3999969263,-0.4934048506|H,0.,0.,1.4861973174|H,-1.212 4329034,-0.6999984633,-0.4934048506|H,1.2124329035,-0.6999984631,-0.49 34048506||Version=EM64W-G09RevD.01|State=1-A1|HF=-291.8880268|RMSD=0.0 00e+000|RMSF=9.838e-006|ZeroPoint=0.0312605|Thermal=0.0343247|Dipole=0 .,0.,-0.0002511|DipoleDeriv=0.9899849,0.,0.,0.,0.9900299,0.0000033,0., 0.0000106,0.9900992,-0.2145657,0.,0.,0.,-0.3024011,0.0311103,0.,0.0310 578,-0.2255249,-0.2145557,0.,0.,0.,-0.2145513,-0.0000176,0.,0.000007,- 0.3134931,-0.280437,-0.038036,-0.0269401,-0.0380197,-0.2365316,-0.0155 516,-0.0268901,-0.0155333,-0.2255327,-0.280437,0.038036,0.0269401,0.03 80197,-0.2365316,-0.0155516,0.0268901,-0.0155333,-0.2255327|Polar=22.7 98006,0.,22.79814,0.,0.0001585,22.7959159|PG=C03V [C3(H1Si1),3SGV(H1)] |NImag=0||0.30570460,0.,0.30569811,0.,-0.00000007,0.30558839,-0.025731 24,0.,0.,0.02022202,0.,-0.16090835,0.04777963,0.,0.16860722,0.,0.04777 660,-0.04259793,0.,-0.05244915,0.03874551,-0.02573935,0.,0.,0.00196414 ,0.,0.,0.02023463,0.,-0.02573959,-0.00000008,0.,0.00170568,0.01300277, 0.,0.02023472,0.,0.,-0.17779437,0.,0.00064764,-0.00311886,0.,0.0000002 8,0.18715027,-0.12711554,-0.05853358,-0.04137829,0.00177245,-0.0005635 2,0.00008270,0.00177029,-0.00011188,-0.00056097,0.13151092,-0.05853416 ,-0.05952530,-0.02388978,-0.01065087,-0.00470218,-0.00416515,-0.000111 90,0.00189956,-0.00032389,0.06425267,0.05731832,-0.04137641,-0.0238882 8,-0.04259799,0.00364848,0.00201095,0.00348564,-0.01126089,-0.00650143 ,-0.00311869,0.04542230,0.02622458,0.03874551,-0.12711554,0.05853358,0 .04137829,0.00177245,0.00056352,-0.00008270,0.00177029,0.00011188,0.00 056097,-0.00793950,0.00504368,0.00356578,0.13151092,0.05853416,-0.0595 2530,-0.02388978,0.01065087,-0.00470218,-0.00416515,0.00011190,0.00189 956,-0.00032389,-0.00504368,0.00500977,0.00215420,-0.06425267,0.057318 32,0.04137641,-0.02388828,-0.04259799,-0.00364848,0.00201095,0.0034856 4,0.01126089,-0.00650143,-0.00311869,-0.00356578,0.00215420,0.00348564 ,-0.04542230,0.02622458,0.03874551||0.,0.,-0.00003233,0.,0.00000312,0. 00001119,0.,0.,-0.00000123,-0.00000270,-0.00000156,0.00001119,0.000002 70,-0.00000156,0.00001119|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" 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 Wed Mar 09 12:06:12 2016.