Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11572. 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 01-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pg3518\1styearlab\SiH4\pg3518_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. -0.00192 H 0. -1.20026 -0.85062 H -1.22475 0.00001 0.8641 H 1.22475 0.00001 0.8641 H 0. 1.20024 -0.85064 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) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! R4 R(1,5) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 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 -0.001924 2 1 0 0.000000 -1.200256 -0.850621 3 1 0 -1.224745 0.000006 0.864101 4 1 0 1.224745 0.000006 0.864101 5 1 0 0.000000 1.200244 -0.850638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.500000 2.425056 0.000000 4 H 1.500000 2.425056 2.449490 0.000000 5 H 1.470000 2.400500 2.425057 2.425057 0.000000 Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 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 0.001924 0.000000 2 1 0 -1.200261 0.850614 0.000000 3 1 0 0.000011 -0.864101 1.224745 4 1 0 0.000011 -0.864101 -1.224745 5 1 0 1.200239 0.850645 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.1346062 85.2640569 84.4120664 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 21.2668699107 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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 (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1193406. 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) = -291.887728835 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.12598 -5.28060 -3.63864 -3.63862 -3.63861 Alpha occ. eigenvalues -- -0.54733 -0.35402 -0.35179 -0.34967 Alpha virt. eigenvalues -- 0.04928 0.05034 0.05170 0.12295 0.21941 Alpha virt. eigenvalues -- 0.23321 0.23471 0.23508 0.55588 0.55588 Alpha virt. eigenvalues -- 0.65807 0.65900 0.65985 0.97380 1.11373 Alpha virt. eigenvalues -- 1.12862 1.14309 1.97576 1.97759 1.97935 Alpha virt. eigenvalues -- 2.17314 2.17462 2.17821 2.23190 2.23330 Alpha virt. eigenvalues -- 2.42722 2.74596 2.76567 2.78402 3.04445 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.12598 -5.28060 -3.63864 -3.63862 -3.63861 1 1 Si 1S 0.99660 -0.26806 0.00000 -0.00004 0.00000 2 2S 0.01292 1.02338 0.00000 0.00016 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00004 0.99147 4 2PY 0.00000 -0.00018 0.00000 0.99148 0.00004 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02763 0.07828 0.00000 0.00019 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03149 8 3PY 0.00001 -0.00002 0.00000 0.03151 0.00000 9 3PZ 0.00000 0.00000 0.03153 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 0.00032 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00781 12 4PY -0.00002 0.00009 0.00000 -0.00789 0.00000 13 4PZ 0.00000 0.00000 -0.00797 0.00000 0.00000 14 5XX 0.00973 -0.01934 0.00000 0.00074 0.00000 15 5YY 0.00972 -0.01932 0.00000 -0.00007 0.00000 16 5ZZ 0.00972 -0.01931 0.00000 -0.00090 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00093 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00096 0.00000 0.00000 20 2 H 1S 0.00014 -0.00062 0.00000 -0.00034 0.00049 21 2S 0.00004 0.00021 0.00000 -0.00062 0.00075 22 3PX -0.00013 0.00036 0.00000 0.00017 -0.00059 23 3PY 0.00010 -0.00026 0.00000 -0.00047 0.00017 24 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 25 3 H 1S 0.00017 -0.00073 -0.00069 0.00049 0.00000 26 2S 0.00000 0.00035 -0.00057 0.00032 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00036 28 3PY -0.00008 0.00018 0.00003 -0.00038 0.00000 29 3PZ 0.00012 -0.00026 -0.00040 0.00003 0.00000 30 4 H 1S 0.00017 -0.00073 0.00069 0.00049 0.00000 31 2S 0.00000 0.00035 0.00057 0.00032 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 -0.00036 33 3PY -0.00008 0.00018 -0.00003 -0.00038 0.00000 34 3PZ -0.00012 0.00026 -0.00040 -0.00003 0.00000 35 5 H 1S 0.00014 -0.00062 0.00000 -0.00034 -0.00049 36 2S 0.00004 0.00021 0.00000 -0.00062 -0.00075 37 3PX 0.00013 -0.00036 0.00000 -0.00017 -0.00059 38 3PY 0.00010 -0.00026 0.00000 -0.00047 -0.00017 39 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54733 -0.35402 -0.35179 -0.34967 0.04928 1 1 Si 1S 0.05925 0.00000 -0.00053 0.00000 0.00000 2 2S -0.27508 0.00000 0.00242 0.00000 0.00000 3 2PX 0.00000 -0.17107 0.00000 0.00000 0.00000 4 2PY -0.00322 0.00000 -0.16966 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16831 -0.10224 6 3S 0.58225 0.00000 -0.00540 0.00000 0.00000 7 3PX 0.00000 0.40236 -0.00001 0.00000 0.00000 8 3PY 0.00595 0.00001 0.40044 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.39862 0.31727 10 4S 0.13908 0.00000 -0.00823 0.00000 0.00000 11 4PX 0.00000 0.08829 0.00000 0.00000 0.00000 12 4PY -0.00006 0.00000 0.09056 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09279 1.30764 14 5XX -0.01155 0.00000 0.06394 0.00000 0.00000 15 5YY -0.01272 0.00000 -0.00013 0.00000 0.00000 16 5ZZ -0.01389 0.00000 -0.06513 0.00000 0.00000 17 5XY 0.00000 0.07555 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 -0.07353 0.14108 20 2 H 1S 0.13234 -0.24526 0.17083 0.00000 0.00000 21 2S 0.09056 -0.26844 0.18819 0.00000 0.00000 22 3PX 0.00940 -0.00573 0.00646 0.00000 0.00000 23 3PY -0.00663 0.00656 -0.00095 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00363 0.01822 25 3 H 1S 0.12427 0.00000 -0.17465 0.24344 -0.12737 26 2S 0.08651 0.00000 -0.19381 0.27180 -0.91974 27 3PX 0.00000 0.00340 0.00000 0.00000 0.00000 28 3PY 0.00631 0.00000 -0.00128 0.00655 0.00794 29 3PZ -0.00889 0.00000 0.00664 -0.00578 0.00672 30 4 H 1S 0.12427 0.00000 -0.17465 -0.24344 0.12737 31 2S 0.08651 0.00000 -0.19381 -0.27180 0.91974 32 3PX 0.00000 0.00340 0.00000 0.00000 0.00000 33 3PY 0.00631 0.00000 -0.00128 -0.00655 -0.00794 34 3PZ 0.00889 0.00000 -0.00664 -0.00578 0.00672 35 5 H 1S 0.13234 0.24526 0.17083 0.00000 0.00000 36 2S 0.09056 0.26844 0.18818 0.00000 0.00000 37 3PX -0.00940 -0.00573 -0.00646 0.00000 0.00000 38 3PY -0.00663 -0.00656 -0.00095 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00363 0.01822 11 12 13 14 15 V V V V V Eigenvalues -- 0.05034 0.05170 0.12295 0.21941 0.23321 1 1 Si 1S -0.00341 0.00000 0.07469 -0.01732 0.00000 2 2S 0.01150 0.00000 -0.18496 -0.11782 0.00000 3 2PX 0.00000 -0.09538 0.00000 0.00000 0.00000 4 2PY -0.09896 0.00000 0.00294 0.07419 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.28885 6 3S -0.05971 0.00000 1.59671 -1.03839 0.00000 7 3PX -0.00001 0.30116 0.00000 0.00001 0.00000 8 3PY 0.30967 0.00001 -0.01100 -0.32091 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.28935 10 4S 0.02279 0.00000 -0.08780 3.74542 0.00000 11 4PX -0.00003 1.33756 0.00000 0.00000 0.00000 12 4PY 1.32008 0.00003 0.09566 0.26053 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -1.00586 14 5XX -0.12148 0.00000 -0.04702 0.05205 0.00000 15 5YY 0.00276 0.00000 -0.03683 0.05090 0.00000 16 5ZZ 0.12399 0.00000 -0.02675 0.05084 0.00000 17 5XY 0.00000 -0.14307 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 0.00493 20 2 H 1S -0.08395 0.12627 -0.09207 -0.14226 0.00000 21 2S -0.63719 0.93165 -0.55253 -0.99891 0.00000 22 3PX 0.00748 0.00701 0.01236 -0.01315 0.00000 23 3PY 0.01289 0.00791 -0.00781 0.00673 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00994 25 3 H 1S 0.09520 0.00000 -0.08380 -0.13504 0.02305 26 2S 0.66986 0.00001 -0.47279 -1.06807 -0.22100 27 3PX 0.00000 0.01793 0.00000 0.00000 0.00000 28 3PY 0.01200 0.00000 0.00973 -0.00563 0.01669 29 3PZ 0.00837 0.00000 -0.01244 0.00460 -0.01434 30 4 H 1S 0.09520 0.00000 -0.08380 -0.13504 -0.02305 31 2S 0.66986 0.00001 -0.47279 -1.06807 0.22100 32 3PX 0.00000 0.01793 0.00000 0.00000 0.00000 33 3PY 0.01200 0.00000 0.00973 -0.00563 -0.01669 34 3PZ -0.00837 0.00000 0.01244 -0.00460 -0.01434 35 5 H 1S -0.08395 -0.12628 -0.09207 -0.14226 0.00000 36 2S -0.63717 -0.93167 -0.55253 -0.99891 0.00000 37 3PX -0.00748 0.00701 -0.01236 0.01315 0.00000 38 3PY 0.01289 -0.00791 -0.00781 0.00673 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00994 16 17 18 19 20 V V V V V Eigenvalues -- 0.23471 0.23508 0.55588 0.55588 0.65807 1 1 Si 1S 0.00000 -0.00299 0.00000 0.00000 0.00000 2 2S 0.00000 -0.03552 -0.00001 0.00000 0.00000 3 2PX -0.28943 0.00001 0.00000 0.00000 0.03504 4 2PY -0.00001 -0.27943 0.00072 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24249 -0.00015 0.00000 0.00000 7 3PX 1.29630 -0.00004 0.00000 0.00000 -0.02679 8 3PY 0.00004 1.25246 -0.00401 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00002 1.04381 -0.00089 0.00000 0.00000 11 4PX -0.95799 0.00003 0.00000 0.00000 1.04664 12 4PY -0.00003 -0.94588 -0.00818 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00438 -0.48443 0.00000 -0.00003 15 5YY 0.00000 0.01481 0.95732 0.00000 0.00002 16 5ZZ 0.00000 0.02082 -0.47290 0.00000 0.00001 17 5XY -0.01330 0.00000 -0.00002 0.00000 0.88058 18 5XZ 0.00000 0.00000 0.00000 0.95736 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 20 2 H 1S -0.02292 -0.02330 -0.00187 0.00000 -0.36121 21 2S 0.26932 -0.47684 0.00865 0.00000 1.25696 22 3PX -0.01267 0.01378 0.03675 0.00000 -0.02042 23 3PY 0.01658 0.00035 0.05227 0.00000 -0.00353 24 3PZ 0.00000 0.00000 0.00000 -0.06394 0.00000 25 3 H 1S 0.00000 -0.05498 0.00184 0.00000 0.00000 26 2S 0.00000 -0.13541 -0.00790 0.00000 -0.00001 27 3PX 0.01010 0.00000 0.00000 0.06293 -0.02390 28 3PY 0.00000 -0.00363 -0.05130 0.00000 0.00000 29 3PZ 0.00000 0.01835 -0.03653 0.00000 0.00000 30 4 H 1S 0.00000 -0.05498 0.00184 0.00000 0.00000 31 2S 0.00000 -0.13541 -0.00790 0.00000 -0.00001 32 3PX 0.01010 0.00000 0.00000 -0.06293 -0.02390 33 3PY 0.00000 -0.00363 -0.05130 0.00000 0.00000 34 3PZ 0.00000 -0.01835 0.03653 0.00000 0.00000 35 5 H 1S 0.02292 -0.02330 -0.00187 0.00000 0.36120 36 2S -0.26933 -0.47683 0.00865 0.00000 -1.25694 37 3PX -0.01267 -0.01378 -0.03675 0.00000 -0.02042 38 3PY -0.01658 0.00035 0.05226 0.00000 0.00353 39 3PZ 0.00000 0.00000 0.00000 0.06394 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.65900 0.65985 0.97380 1.11373 1.12862 1 1 Si 1S 0.00023 0.00000 -0.02873 0.00000 -0.00233 2 2S 0.00221 0.00000 0.08212 0.00000 0.00955 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.03507 0.00000 -0.00445 0.00000 0.10287 5 2PZ 0.00000 -0.03517 0.00000 0.10042 0.00000 6 3S 0.01283 0.00000 -0.66811 0.00000 -0.04663 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.03284 0.00000 0.01531 0.00000 -0.30026 9 3PZ 0.00000 0.03953 0.00000 -0.28558 0.00000 10 4S 0.07090 0.00000 3.14251 0.00000 0.14179 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.03561 0.00000 -0.01353 0.00000 0.40375 13 4PZ 0.00000 -1.02451 0.00000 0.40526 0.00000 14 5XX 0.76189 0.00000 0.09348 0.00000 -0.50763 15 5YY 0.01023 0.00000 0.07893 0.00000 0.00426 16 5ZZ -0.76844 0.00000 0.06423 0.00000 0.51894 17 5XY 0.00002 0.00000 0.00000 0.00000 -0.00001 18 5XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 19 5YZ 0.00000 0.88663 0.00000 0.57778 0.00000 20 2 H 1S 0.25495 0.00000 0.66653 0.00000 0.70297 21 2S -0.90459 0.00000 -1.47052 0.00000 -0.66255 22 3PX -0.00299 0.00000 0.01815 0.00000 -0.01654 23 3PY -0.02253 0.00000 -0.01438 0.00000 0.04892 24 3PZ 0.00000 0.02570 0.00000 0.03699 0.00000 25 3 H 1S -0.25190 -0.35534 0.72618 0.94208 -0.63263 26 2S 0.84394 1.21505 -1.51077 -0.85655 0.53627 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.02566 -0.00159 0.01307 -0.01624 0.05116 29 3PZ 0.00104 0.02643 -0.02068 0.06023 -0.01878 30 4 H 1S -0.25190 0.35534 0.72618 -0.94208 -0.63263 31 2S 0.84394 -1.21505 -1.51077 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-0.00572 0.00000 -0.00206 -0.00409 27 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00003 29 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00002 30 4 H 1S 0.00001 -0.00109 0.00000 -0.00074 -0.00146 31 2S 0.00014 -0.00572 0.00000 -0.00206 -0.00409 32 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 33 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00003 34 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00002 35 5 H 1S 0.00001 -0.00131 -0.00169 -0.00084 0.00000 36 2S 0.00015 -0.00607 -0.00424 -0.00211 0.00000 37 3PX 0.00000 -0.00007 -0.00002 -0.00003 0.00000 38 3PY 0.00000 -0.00003 -0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.69186 7 3PX 0.00000 0.32577 8 3PY 0.00000 0.00000 0.32276 9 3PZ 0.00000 0.00000 0.00000 0.31979 10 4S 0.13378 0.00000 0.00000 0.00000 0.03941 11 4PX 0.00000 0.04659 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04756 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04851 0.00000 14 5XX -0.01300 0.00000 0.00000 0.00000 -0.00208 15 5YY -0.01349 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01398 0.00000 0.00000 0.00000 -0.00122 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 0.03362 0.06019 0.02984 0.00000 0.00879 21 2S 0.05093 0.08570 0.04258 0.00000 0.01336 22 3PX 0.00145 0.00055 0.00084 0.00000 0.00016 23 3PY 0.00073 0.00084 0.00001 0.00000 0.00008 24 3PZ 0.00000 0.00000 0.00000 0.00030 0.00000 25 3 H 1S 0.03073 0.00000 0.02869 0.05689 0.00947 26 2S 0.04922 0.00000 0.04279 0.08504 0.01621 27 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 28 3PY 0.00067 0.00000 0.00001 0.00080 0.00008 29 3PZ 0.00134 0.00000 0.00080 0.00055 0.00016 30 4 H 1S 0.03073 0.00000 0.02869 0.05689 0.00947 31 2S 0.04922 0.00000 0.04279 0.08504 0.01621 32 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 33 3PY 0.00067 0.00000 0.00001 0.00080 0.00008 34 3PZ 0.00134 0.00000 0.00080 0.00055 0.00016 35 5 H 1S 0.03362 0.06018 0.02984 0.00000 0.00879 36 2S 0.05093 0.08569 0.04258 0.00000 0.01336 37 3PX 0.00145 0.00055 0.00084 0.00000 0.00016 38 3PY 0.00073 0.00084 0.00001 0.00000 0.00008 39 3PZ 0.00000 0.00000 0.00000 0.00030 0.00000 11 12 13 14 15 11 4PX 0.01571 12 4PY 0.00000 0.01653 13 4PZ 0.00000 0.00000 0.01735 14 5XX 0.00000 0.00000 0.00000 0.00938 15 5YY 0.00000 0.00000 0.00000 0.00040 0.00126 16 5ZZ 0.00000 0.00000 0.00000 -0.00236 0.00044 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 0.01274 0.00643 0.00000 0.00506 -0.00054 21 2S 0.02449 0.01245 0.00000 0.00889 -0.00081 22 3PX -0.00003 0.00006 0.00000 0.00008 -0.00004 23 3PY 0.00006 -0.00001 0.00000 -0.00001 0.00000 24 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 25 3 H 1S 0.00000 0.00657 0.01327 -0.00117 -0.00046 26 2S 0.00000 0.01287 0.02614 -0.00726 -0.00072 27 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00001 0.00006 -0.00001 0.00000 29 3PZ 0.00000 0.00006 -0.00002 -0.00003 -0.00004 30 4 H 1S 0.00000 0.00657 0.01327 -0.00117 -0.00046 31 2S 0.00000 0.01287 0.02614 -0.00726 -0.00072 32 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 -0.00001 0.00006 -0.00001 0.00000 34 3PZ 0.00000 0.00006 -0.00002 -0.00003 -0.00004 35 5 H 1S 0.01274 0.00643 0.00000 0.00506 -0.00054 36 2S 0.02449 0.01245 0.00000 0.00889 -0.00081 37 3PX -0.00003 0.00006 0.00000 0.00008 -0.00004 38 3PY 0.00006 -0.00001 0.00000 -0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00981 17 5XY 0.00000 0.01142 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01082 20 2 H 1S -0.00131 0.00991 0.00000 0.00000 0.21370 21 2S -0.00761 0.00612 0.00000 0.00000 0.14479 22 3PX -0.00004 0.00020 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00009 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 25 3 H 1S 0.00492 0.00000 0.00000 0.00912 -0.00002 26 2S 0.00901 0.00000 0.00000 0.00605 -0.00182 27 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 29 3PZ 0.00009 0.00000 0.00000 0.00019 0.00000 30 4 H 1S 0.00492 0.00000 0.00000 0.00912 -0.00002 31 2S 0.00901 0.00000 0.00000 0.00605 -0.00182 32 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 34 3PZ 0.00009 0.00000 0.00000 0.00019 0.00000 35 5 H 1S -0.00131 0.00991 0.00000 0.00000 -0.00002 36 2S -0.00761 0.00612 0.00000 0.00000 -0.00193 37 3PX -0.00004 0.00020 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00009 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 21 22 23 24 25 21 2S 0.23135 22 3PX 0.00000 0.00033 23 3PY 0.00000 0.00000 0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00003 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21041 26 2S -0.01053 -0.00002 0.00002 0.00003 0.14583 27 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00002 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 -0.00002 0.00002 0.00003 -0.00172 32 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00193 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01082 0.00004 0.00000 0.00000 -0.00182 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 26 27 28 29 30 26 2S 0.23784 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.00172 0.00000 0.00000 0.00000 0.21041 31 2S -0.01024 0.00000 0.00000 0.00003 0.14583 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00003 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 0.00002 -0.00002 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23784 32 3PX 0.00000 0.00002 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00031 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21370 36 2S -0.01053 0.00003 0.00002 -0.00002 0.14479 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23135 37 3PX 0.00000 0.00033 38 3PY 0.00000 0.00000 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99018 3 2PX 1.98835 4 2PY 1.98824 5 2PZ 1.98813 6 3S 1.07716 7 3PX 0.64635 8 3PY 0.64083 9 3PZ 0.63539 10 4S 0.23911 11 4PX 0.13374 12 4PY 0.13767 13 4PZ 0.14160 14 5XX -0.00161 15 5YY -0.02328 16 5ZZ -0.00218 17 5XY 0.04398 18 5XZ 0.00000 19 5YZ 0.04161 20 2 H 1S 0.51377 21 2S 0.56261 22 3PX 0.00346 23 3PY 0.00193 24 3PZ 0.00041 25 3 H 1S 0.50558 26 2S 0.57473 27 3PX 0.00036 28 3PY 0.00184 29 3PZ 0.00331 30 4 H 1S 0.50558 31 2S 0.57473 32 3PX 0.00036 33 3PY 0.00184 34 3PZ 0.00331 35 5 H 1S 0.51377 36 2S 0.56261 37 3PX 0.00346 38 3PY 0.00193 39 3PZ 0.00041 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109727 0.389885 0.387256 0.387256 0.389885 2 H 0.389885 0.735159 -0.014118 -0.014118 -0.014627 3 H 0.387256 -0.014118 0.740422 -0.013628 -0.014118 4 H 0.387256 -0.014118 -0.013628 0.740422 -0.014118 5 H 0.389885 -0.014627 -0.014118 -0.014118 0.735159 Mulliken charges: 1 1 Si 0.335990 2 H -0.082181 3 H -0.085814 4 H -0.085814 5 H -0.082181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0521 Z= 0.0000 Tot= 0.0521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3097 YY= -16.3465 ZZ= -16.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0370 YY= 0.0002 ZZ= -0.0372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2476 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8163 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.9996 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7780 YYYY= -40.7252 ZZZZ= -41.1412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2927 XXZZ= -13.6654 YYZZ= -13.5005 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126686991069D+01 E-N=-7.363944248219D+02 KE= 2.908043342239D+02 Symmetry A' KE= 2.648244260863D+02 Symmetry A" KE= 2.597990813761D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.125980 92.107457 2 O -5.280599 13.113528 3 O -3.638635 12.146503 4 O -3.638624 12.146392 5 O -3.638612 12.146288 6 O -0.547331 1.180273 7 O -0.354017 0.864566 8 O -0.351791 0.853709 9 O -0.349670 0.843451 10 V 0.049284 0.593558 11 V 0.050342 0.586479 12 V 0.051696 0.573287 13 V 0.122952 1.738818 14 V 0.219406 0.645592 15 V 0.233209 1.587751 16 V 0.234715 1.596098 17 V 0.235085 1.527391 18 V 0.555882 1.530266 19 V 0.555884 1.530278 20 V 0.658068 1.488849 21 V 0.658996 1.490503 22 V 0.659853 1.492245 23 V 0.973799 2.238590 24 V 1.113729 2.519110 25 V 1.128620 2.546354 26 V 1.143086 2.571036 27 V 1.975756 2.751687 28 V 1.977586 2.751456 29 V 1.979348 2.751408 30 V 2.173139 2.970742 31 V 2.174622 2.973770 32 V 2.178214 2.981296 33 V 2.231902 3.048724 34 V 2.233297 3.051221 35 V 2.427222 4.144917 36 V 2.745961 3.874663 37 V 2.765674 3.905222 38 V 2.784020 3.934911 39 V 3.044451 7.895431 Total kinetic energy from orbitals= 2.908043342239D+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: Title Card Required Storage needed: 4839 in NPA, 6245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46282 2 Si 1 S Cor( 2S) 1.99926 -5.81543 3 Si 1 S Val( 3S) 1.07721 -0.25831 4 Si 1 S Ryd( 4S) 0.00001 0.24257 5 Si 1 S Ryd( 5S) 0.00000 2.95239 6 Si 1 px Cor( 2p) 1.99993 -3.63226 7 Si 1 px Val( 3p) 0.75297 -0.01125 8 Si 1 px Ryd( 4p) 0.00001 0.20143 9 Si 1 py Cor( 2p) 1.99993 -3.63241 10 Si 1 py Val( 3p) 0.75337 -0.01446 11 Si 1 py Ryd( 4p) 0.00001 0.20095 12 Si 1 pz Cor( 2p) 1.99993 -3.63256 13 Si 1 pz Val( 3p) 0.75374 -0.01768 14 Si 1 pz Ryd( 4p) 0.00001 0.20047 15 Si 1 dxy Ryd( 3d) 0.01153 0.81669 16 Si 1 dxz Ryd( 3d) 0.00000 0.58079 17 Si 1 dyz Ryd( 3d) 0.01108 0.79650 18 Si 1 dx2y2 Ryd( 3d) 0.00277 0.63658 19 Si 1 dz2 Ryd( 3d) 0.00853 0.75075 20 H 2 S Val( 1S) 1.15778 -0.14433 21 H 2 S Ryd( 2S) 0.00038 0.86415 22 H 2 px Ryd( 2p) 0.00021 2.50934 23 H 2 py Ryd( 2p) 0.00012 2.30968 24 H 2 pz Ryd( 2p) 0.00002 2.10964 25 H 3 S Val( 1S) 1.15563 -0.14711 26 H 3 S Ryd( 2S) 0.00037 0.86909 27 H 3 px Ryd( 2p) 0.00002 2.10364 28 H 3 py Ryd( 2p) 0.00012 2.29448 29 H 3 pz Ryd( 2p) 0.00021 2.48571 30 H 4 S Val( 1S) 1.15563 -0.14711 31 H 4 S Ryd( 2S) 0.00037 0.86909 32 H 4 px Ryd( 2p) 0.00002 2.10364 33 H 4 py Ryd( 2p) 0.00012 2.29448 34 H 4 pz Ryd( 2p) 0.00021 2.48571 35 H 5 S Val( 1S) 1.15778 -0.14433 36 H 5 S Ryd( 2S) 0.00038 0.86415 37 H 5 px Ryd( 2p) 0.00021 2.50932 38 H 5 py Ryd( 2p) 0.00012 2.30970 39 H 5 pz Ryd( 2p) 0.00002 2.10964 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62971 9.99906 3.33728 0.03394 13.37029 H 2 -0.15851 0.00000 1.15778 0.00073 1.15851 H 3 -0.15634 0.00000 1.15563 0.00071 1.15634 H 4 -0.15634 0.00000 1.15563 0.00071 1.15634 H 5 -0.15851 0.00000 1.15778 0.00073 1.15851 ======================================================================= * Total * 0.00000 9.99906 7.96410 0.03683 18.00000 Natural Population -------------------------------------------------------- Core 9.99906 ( 99.9906% 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 17.96103 0.03897 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99906 ( 99.991% of 10) Valence Lewis 7.96196 ( 99.525% of 8) ================== ============================ Total Lewis 17.96103 ( 99.783% of 18) ----------------------------------------------------- Valence non-Lewis 0.03711 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03897 ( 0.217% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99058) BD ( 1)Si 1 - H 2 ( 42.02%) 0.6482*Si 1 s( 25.32%)p 2.90( 73.55%)d 0.04( 1.13%) 0.0000 0.0001 0.5032 -0.0017 0.0001 0.0000 -0.7018 0.0019 0.0000 0.4930 -0.0012 0.0000 0.0000 0.0000 -0.0868 0.0000 0.0000 0.0302 -0.0530 ( 57.98%) 0.7615* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0129 -0.0091 0.0000 2. (1.99040) BD ( 1)Si 1 - H 3 ( 42.12%) 0.6490*Si 1 s( 24.68%)p 3.01( 74.23%)d 0.04( 1.09%) 0.0000 0.0001 0.4968 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4995 -0.0012 0.0000 0.7020 0.0019 0.0000 0.0000 -0.0851 -0.0300 0.0526 ( 57.88%) 0.7608* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0092 -0.0130 3. (1.99040) BD ( 1)Si 1 - H 4 ( 42.12%) 0.6490*Si 1 s( 24.68%)p 3.01( 74.23%)d 0.04( 1.09%) 0.0000 0.0001 0.4968 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4995 -0.0012 0.0000 -0.7020 -0.0019 0.0000 0.0000 0.0851 -0.0300 0.0526 ( 57.88%) 0.7608* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0092 0.0130 4. (1.99058) BD ( 1)Si 1 - H 5 ( 42.02%) 0.6482*Si 1 s( 25.32%)p 2.90( 73.55%)d 0.04( 1.13%) 0.0000 0.0001 0.5032 -0.0017 0.0001 0.0000 0.7018 -0.0019 0.0000 0.4930 -0.0012 0.0000 0.0000 0.0000 0.0868 0.0000 0.0000 0.0302 -0.0530 ( 57.98%) 0.7615* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0129 -0.0091 0.0000 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. (1.99993) 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. (1.99993) 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. (1.99993) 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%)p 0.00( 0.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 1.51%)d65.37( 98.49%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.45%)d68.06( 98.55%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.12%)d88.35( 98.88%) 20. (0.00041) RY*( 1) H 2 s( 93.67%)p 0.07( 6.33%) -0.0054 0.9678 0.2047 -0.1463 0.0000 21. (0.00002) RY*( 2) H 2 s( 4.30%)p22.25( 95.70%) 22. (0.00002) RY*( 3) H 2 s( 2.06%)p47.65( 97.94%) 23. (0.00002) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00039) RY*( 1) H 3 s( 93.51%)p 0.07( 6.49%) -0.0054 0.9670 0.0000 0.1460 -0.2087 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 2.24%)p43.62( 97.76%) 27. (0.00002) RY*( 4) H 3 s( 4.27%)p22.41( 95.73%) 28. (0.00039) RY*( 1) H 4 s( 93.51%)p 0.07( 6.49%) -0.0054 0.9670 0.0000 0.1460 0.2087 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 2.24%)p43.62( 97.76%) 31. (0.00002) RY*( 4) H 4 s( 4.27%)p22.41( 95.73%) 32. (0.00041) RY*( 1) H 5 s( 93.67%)p 0.07( 6.33%) -0.0054 0.9678 -0.2047 -0.1463 0.0000 33. (0.00002) RY*( 2) H 5 s( 4.30%)p22.25( 95.70%) 34. (0.00002) RY*( 3) H 5 s( 2.06%)p47.64( 97.94%) 35. (0.00002) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 36. (0.00922) BD*( 1)Si 1 - H 2 ( 57.98%) 0.7615*Si 1 s( 25.32%)p 2.90( 73.55%)d 0.04( 1.13%) 0.0000 0.0001 0.5032 -0.0017 0.0001 0.0000 -0.7018 0.0019 0.0000 0.4930 -0.0012 0.0000 0.0000 0.0000 -0.0868 0.0000 0.0000 0.0302 -0.0530 ( 42.02%) -0.6482* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0129 -0.0091 0.0000 37. (0.00933) BD*( 1)Si 1 - H 3 ( 57.88%) 0.7608*Si 1 s( 24.68%)p 3.01( 74.23%)d 0.04( 1.09%) 0.0000 0.0001 0.4968 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4995 -0.0012 0.0000 0.7020 0.0019 0.0000 0.0000 -0.0851 -0.0300 0.0526 ( 42.12%) -0.6490* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0092 -0.0130 38. (0.00933) BD*( 1)Si 1 - H 4 ( 57.88%) 0.7608*Si 1 s( 24.68%)p 3.01( 74.23%)d 0.04( 1.09%) 0.0000 0.0001 0.4968 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.4995 -0.0012 0.0000 -0.7020 -0.0019 0.0000 0.0000 0.0851 -0.0300 0.0526 ( 42.12%) -0.6490* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0092 0.0130 39. (0.00922) BD*( 1)Si 1 - H 5 ( 57.98%) 0.7615*Si 1 s( 25.32%)p 2.90( 73.55%)d 0.04( 1.13%) 0.0000 0.0001 0.5032 -0.0017 0.0001 0.0000 0.7018 -0.0019 0.0000 0.4930 -0.0012 0.0000 0.0000 0.0000 0.0868 0.0000 0.0000 0.0302 -0.0530 ( 42.02%) -0.6482* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0129 -0.0091 0.0000 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 1.79 0.66 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.79 0.66 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.72 0.68 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.74 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.81 0.65 0.031 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.74 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.74 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.81 0.65 0.031 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.74 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.72 0.68 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.79 0.66 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.79 0.66 0.031 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.62 6.80 0.058 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.59 6.80 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.59 6.80 0.057 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.62 6.80 0.058 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.61 6.04 0.054 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.61 6.04 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99058 -0.43731 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99040 -0.42910 38(g),36(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99040 -0.42910 37(g),36(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99058 -0.43731 37(g),38(g),36(g) 5. CR ( 1)Si 1 2.00000 -65.46282 6. CR ( 2)Si 1 1.99926 -5.81516 20(v),32(v),37(g),38(g) 24(v),28(v) 7. CR ( 3)Si 1 1.99993 -3.63226 8. CR ( 4)Si 1 1.99993 -3.63241 9. CR ( 5)Si 1 1.99993 -3.63257 10. RY*( 1)Si 1 0.00000 0.24257 11. RY*( 2)Si 1 0.00000 2.95239 12. RY*( 3)Si 1 0.00000 0.20092 13. RY*( 4)Si 1 0.00000 0.20094 14. RY*( 5)Si 1 0.00000 0.20095 15. RY*( 6)Si 1 0.00001 0.78866 16. RY*( 7)Si 1 0.00000 0.58079 17. RY*( 8)Si 1 0.00001 0.77119 18. RY*( 9)Si 1 0.00000 0.62936 19. RY*( 10)Si 1 0.00001 0.73129 20. RY*( 1) H 2 0.00041 0.98661 21. RY*( 2) H 2 0.00002 2.43411 22. RY*( 3) H 2 0.00002 2.26096 23. RY*( 4) H 2 0.00002 2.10964 24. RY*( 1) H 3 0.00039 0.98659 25. RY*( 2) H 3 0.00002 2.10364 26. RY*( 3) H 3 0.00002 2.26233 27. RY*( 4) H 3 0.00002 2.39892 28. RY*( 1) H 4 0.00039 0.98659 29. RY*( 2) H 4 0.00002 2.10364 30. RY*( 3) H 4 0.00002 2.26233 31. RY*( 4) H 4 0.00002 2.39892 32. RY*( 1) H 5 0.00041 0.98661 33. RY*( 2) H 5 0.00002 2.43410 34. RY*( 3) H 5 0.00002 2.26097 35. RY*( 4) H 5 0.00002 2.10964 36. BD*( 1)Si 1 - H 2 0.00922 0.24388 37. BD*( 1)Si 1 - H 3 0.00933 0.22308 38. BD*( 1)Si 1 - H 4 0.00933 0.22308 39. BD*( 1)Si 1 - H 5 0.00922 0.24388 ------------------------------- Total Lewis 17.96103 ( 99.7835%) Valence non-Lewis 0.03711 ( 0.2061%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- 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 0.000000059 0.011639382 2 1 0.000000000 -0.004484131 -0.002975128 3 1 0.004280974 -0.000000009 -0.002844538 4 1 -0.004280974 -0.000000009 -0.002844538 5 1 0.000000000 0.004484091 -0.002975177 ------------------------------------------------------------------- Cartesian Forces: Max 0.011639382 RMS 0.004051576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005378970 RMS 0.002813691 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 0.16862 R3 0.00000 0.00000 0.16862 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 0.00230 D2 0.00000 0.00501 D3 0.00000 0.00000 0.00501 D4 0.00000 0.00000 0.00000 0.00501 ITU= 0 Eigenvalues --- 0.05217 0.05892 0.08677 0.16000 0.16000 Eigenvalues --- 0.16862 0.16862 0.18253 0.18253 RFO step: Lambda=-6.30079029D-04 EMin= 5.21747471D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01456051 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 1.79D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00538 0.00000 0.02937 0.02937 2.80726 R2 2.83459 -0.00514 0.00000 -0.03036 -0.03035 2.80424 R3 2.83459 -0.00514 0.00000 -0.03036 -0.03035 2.80424 R4 2.77790 0.00538 0.00000 0.02937 0.02937 2.80726 A1 1.91063 -0.00002 0.00000 -0.00006 -0.00007 1.91056 A2 1.91063 -0.00007 0.00000 -0.00008 -0.00007 1.91056 A3 1.91063 0.00025 0.00000 0.00266 0.00266 1.91329 A4 1.91063 -0.00015 0.00000 -0.00251 -0.00252 1.90812 A5 1.91063 -0.00002 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09439 0.00016 0.00000 0.00167 0.00167 -2.09273 D2 2.09439 0.00012 0.00000 0.00155 0.00154 2.09594 D3 -2.09439 -0.00008 0.00000 -0.00153 -0.00154 -2.09594 D4 2.09440 -0.00020 0.00000 -0.00308 -0.00309 2.09131 Item Value Threshold Converged? Maximum Force 0.005379 0.000450 NO RMS Force 0.002814 0.000300 NO Maximum Displacement 0.026820 0.001800 NO RMS Displacement 0.014560 0.001200 NO Predicted change in Energy=-3.161773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000025 0.004120 2 1 0 0.000000 -1.214075 -0.851913 3 1 0 -1.210553 -0.000012 0.862396 4 1 0 1.210553 -0.000012 0.862396 5 1 0 0.000000 1.214082 -0.851974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.485541 0.000000 3 H 1.483939 2.424509 0.000000 4 H 1.483939 2.424509 2.421105 0.000000 5 H 1.485541 2.428157 2.424567 2.424567 0.000000 Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 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 0.000246 0.000000 2 1 0 -1.236127 0.824152 0.000000 3 1 0 0.022466 -0.857736 1.210553 4 1 0 0.022466 -0.857736 -1.210553 5 1 0 1.191194 0.887876 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.4291219 85.2981641 85.1809838 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 21.2685436500 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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: "\\icnas3.cc.ic.ac.uk\pg3518\1styearlab\SiH4\pg3518_SiH4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000000 0.000000 -0.013108 Ang= -1.50 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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=1193406. 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) = -291.888025115 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 -0.000005788 -0.000316525 2 1 0.000000000 0.000281590 0.000050606 3 1 -0.000342984 0.000002603 0.000106170 4 1 0.000342984 0.000002603 0.000106170 5 1 0.000000000 -0.000281009 0.000053578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342984 RMS 0.000186502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341203 RMS 0.000182947 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= -2.96D-04 DEPred=-3.16D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.0454D-01 1.7994D-01 Trust test= 9.37D-01 RLast= 6.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18437 R2 -0.00256 0.17186 R3 -0.00256 0.00323 0.17186 R4 0.00185 -0.00257 -0.00257 0.18439 A1 -0.00021 0.00021 0.00021 -0.00021 0.16000 A2 -0.00091 0.00088 0.00088 -0.00091 0.00001 A3 0.00015 -0.00020 -0.00020 0.00015 -0.00002 A4 0.00119 -0.00110 -0.00110 0.00119 0.00001 A5 -0.00029 0.00029 0.00029 -0.00029 0.00000 A6 0.00009 -0.00008 -0.00008 0.00009 0.00000 D1 0.00234 -0.00227 -0.00227 0.00234 -0.00002 D2 0.00169 -0.00164 -0.00164 0.00169 -0.00001 D3 -0.00107 0.00104 0.00104 -0.00107 0.00001 D4 -0.00276 0.00268 0.00268 -0.00276 0.00002 A2 A3 A4 A5 A6 A2 0.16002 A3 -0.00007 0.16001 A4 0.00004 0.00009 0.15985 A5 0.00001 -0.00002 0.00001 0.16000 A6 0.00000 0.00001 0.00000 0.00000 0.16000 D1 -0.00005 0.00019 -0.00011 -0.00001 0.00000 D2 -0.00004 0.00013 -0.00008 -0.00001 0.00000 D3 0.00002 -0.00008 0.00005 0.00001 0.00000 D4 0.00006 -0.00022 0.00013 0.00002 0.00000 D1 D2 D3 D4 D1 0.00242 D2 0.00009 0.00508 D3 -0.00006 -0.00004 0.00504 D4 -0.00014 -0.00011 0.00007 0.00519 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05212 0.05899 0.08697 0.15992 0.16000 Eigenvalues --- 0.16862 0.17317 0.18253 0.18852 RFO step: Lambda=-1.00814040D-06 EMin= 5.21161027D-02 Quartic linear search produced a step of -0.05636. Iteration 1 RMS(Cart)= 0.00151839 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.01D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80726 -0.00026 -0.00166 0.00037 -0.00129 2.80598 R2 2.80424 0.00034 0.00171 0.00014 0.00185 2.80609 R3 2.80424 0.00034 0.00171 0.00014 0.00185 2.80609 R4 2.80726 -0.00026 -0.00166 0.00036 -0.00129 2.80597 A1 1.91056 0.00002 0.00000 0.00007 0.00008 1.91064 A2 1.91056 0.00005 0.00000 0.00008 0.00008 1.91064 A3 1.91329 -0.00019 -0.00015 -0.00175 -0.00190 1.91139 A4 1.90812 0.00011 0.00014 0.00164 0.00178 1.90990 A5 1.91063 0.00001 0.00000 -0.00001 -0.00001 1.91062 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 -2.09273 -0.00012 -0.00009 -0.00113 -0.00123 -2.09396 D2 2.09594 -0.00009 -0.00009 -0.00100 -0.00108 2.09486 D3 -2.09594 0.00006 0.00009 0.00099 0.00108 -2.09486 D4 2.09131 0.00015 0.00017 0.00199 0.00216 2.09347 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.002953 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-1.566050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.000007 0.004628 2 1 0 0.000000 -1.212716 -0.852195 3 1 0 -1.212115 0.000015 0.862392 4 1 0 1.212115 0.000015 0.862392 5 1 0 0.000000 1.212697 -0.852196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484860 0.000000 3 H 1.484918 2.424819 0.000000 4 H 1.484918 2.424819 2.424230 0.000000 5 H 1.484857 2.425414 2.424796 2.424796 0.000000 Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 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 0.000105 0.000000 2 1 0 -1.195222 0.881157 0.000000 3 1 0 -0.017239 -0.857486 1.212115 4 1 0 -0.017239 -0.857486 -1.212115 5 1 0 1.229701 0.832352 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3067874 85.2849260 85.2651473 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 21.2664120972 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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: "\\icnas3.cc.ic.ac.uk\pg3518\1styearlab\SiH4\pg3518_SiH4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.000000 0.000000 0.023172 Ang= 2.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1193406. 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) = -291.888026811 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 0.000001247 0.000111346 2 1 0.000000000 0.000026006 -0.000019827 3 1 -0.000001994 -0.000001008 -0.000034975 4 1 0.000001994 -0.000001008 -0.000034975 5 1 0.000000000 -0.000025237 -0.000021569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111346 RMS 0.000033692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051351 RMS 0.000023705 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= -1.70D-06 DEPred=-1.57D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-03 DXNew= 5.0454D-01 1.5146D-02 Trust test= 1.08D+00 RLast= 5.05D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18458 R2 -0.00553 0.17984 R3 -0.00553 0.01122 0.17984 R4 0.00221 -0.00576 -0.00576 0.18489 A1 -0.00021 0.00036 0.00036 -0.00022 0.16000 A2 -0.00278 0.00387 0.00387 -0.00282 0.00011 A3 -0.01224 0.01477 0.01477 -0.01221 0.00072 A4 0.01607 -0.02011 -0.02011 0.01609 -0.00087 A5 -0.00112 0.00151 0.00151 -0.00113 0.00005 A6 0.00029 -0.00042 -0.00042 0.00030 -0.00001 D1 0.00850 -0.01164 -0.01164 0.00859 -0.00037 D2 0.00577 -0.00789 -0.00789 0.00583 -0.00025 D3 -0.00348 0.00476 0.00476 -0.00352 0.00015 D4 -0.00925 0.01265 0.01265 -0.00935 0.00039 A2 A3 A4 A5 A6 A2 0.16048 A3 -0.00034 0.13555 A4 -0.00033 0.02473 0.13594 A5 0.00014 -0.00059 0.00038 0.16003 A6 -0.00006 0.00000 0.00008 -0.00002 0.16001 D1 -0.00124 0.00333 -0.00157 -0.00032 0.00015 D2 -0.00086 0.00198 -0.00076 -0.00023 0.00011 D3 0.00053 -0.00103 0.00028 0.00015 -0.00007 D4 0.00139 -0.00301 0.00105 0.00038 -0.00017 D1 D2 D3 D4 D1 0.00524 D2 0.00207 0.00646 D3 -0.00130 -0.00091 0.00558 D4 -0.00337 -0.00236 0.00147 0.00885 ITU= 1 1 0 Eigenvalues --- 0.05146 0.05375 0.08084 0.15847 0.16000 Eigenvalues --- 0.16862 0.17754 0.18253 0.20071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.91040291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09505 -0.09505 Iteration 1 RMS(Cart)= 0.00032055 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.94D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80598 -0.00001 -0.00012 0.00004 -0.00008 2.80590 R2 2.80609 -0.00002 0.00018 -0.00026 -0.00009 2.80600 R3 2.80609 -0.00002 0.00018 -0.00026 -0.00009 2.80600 R4 2.80597 -0.00001 -0.00012 0.00005 -0.00007 2.80590 A1 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A2 1.91064 0.00001 0.00001 0.00000 0.00001 1.91065 A3 1.91139 -0.00005 -0.00018 -0.00046 -0.00064 1.91075 A4 1.90990 0.00003 0.00017 0.00043 0.00060 1.91050 A5 1.91062 0.00001 0.00000 0.00001 0.00001 1.91063 A6 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 D1 -2.09396 -0.00003 -0.00012 -0.00027 -0.00038 -2.09434 D2 2.09486 -0.00002 -0.00010 -0.00028 -0.00038 2.09448 D3 -2.09486 0.00002 0.00010 0.00027 0.00038 -2.09448 D4 2.09347 0.00004 0.00021 0.00055 0.00075 2.09423 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.601965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4849 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4716 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5147 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.4291 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4702 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4702 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9748 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0264 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0264 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.9471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.000007 0.004628 2 1 0 0.000000 -1.212716 -0.852195 3 1 0 -1.212115 0.000015 0.862392 4 1 0 1.212115 0.000015 0.862392 5 1 0 0.000000 1.212697 -0.852196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484860 0.000000 3 H 1.484918 2.424819 0.000000 4 H 1.484918 2.424819 2.424230 0.000000 5 H 1.484857 2.425414 2.424796 2.424796 0.000000 Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 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 0.000105 0.000000 2 1 0 -1.195222 0.881157 0.000000 3 1 0 -0.017239 -0.857486 1.212115 4 1 0 -0.017239 -0.857486 -1.212115 5 1 0 1.229701 0.832352 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3067874 85.2849260 85.2651473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.12597 -5.28056 -3.63859 -3.63859 -3.63859 Alpha occ. eigenvalues -- -0.54726 -0.35190 -0.35184 -0.35178 Alpha virt. eigenvalues -- 0.05047 0.05053 0.05059 0.12284 0.22051 Alpha virt. eigenvalues -- 0.23393 0.23395 0.23396 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65898 0.65901 0.65905 0.97408 1.12821 Alpha virt. eigenvalues -- 1.12828 1.12835 1.97747 1.97750 1.97752 Alpha virt. eigenvalues -- 2.17554 2.17572 2.17591 2.23192 2.23193 Alpha virt. eigenvalues -- 2.42790 2.76523 2.76525 2.76526 3.04501 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.12597 -5.28056 -3.63859 -3.63859 -3.63859 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.06953 0.98903 4 2PY 0.00000 0.00001 0.00000 0.98904 -0.06953 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02763 0.07827 0.00000 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00221 0.03144 8 3PY 0.00000 0.00000 0.00000 0.03144 -0.00221 9 3PZ 0.00000 0.00000 0.03151 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 -0.00001 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00055 -0.00787 12 4PY 0.00000 0.00000 0.00000 -0.00787 0.00055 13 4PZ 0.00000 0.00000 -0.00789 0.00000 0.00000 14 5XX 0.00972 -0.01932 0.00000 0.00082 -0.00001 15 5YY 0.00972 -0.01932 0.00000 0.00000 -0.00003 16 5ZZ 0.00972 -0.01932 0.00000 -0.00083 0.00004 17 5XY 0.00000 0.00000 0.00000 0.00003 0.00095 18 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00095 0.00000 0.00000 20 2 H 1S 0.00016 -0.00068 0.00000 -0.00039 0.00062 21 2S 0.00002 0.00028 0.00000 -0.00043 0.00068 22 3PX -0.00013 0.00030 0.00000 0.00007 -0.00050 23 3PY 0.00009 -0.00022 0.00000 -0.00042 0.00013 24 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 25 3 H 1S 0.00016 -0.00068 -0.00059 0.00042 -0.00002 26 2S 0.00002 0.00028 -0.00066 0.00047 -0.00002 27 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00035 28 3PY -0.00009 0.00022 0.00010 -0.00042 0.00003 29 3PZ 0.00013 -0.00031 -0.00050 0.00010 0.00000 30 4 H 1S 0.00016 -0.00068 0.00059 0.00042 -0.00002 31 2S 0.00002 0.00028 0.00066 0.00047 -0.00002 32 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00035 33 3PY -0.00009 0.00022 -0.00010 -0.00042 0.00003 34 3PZ -0.00013 0.00031 -0.00050 -0.00010 0.00000 35 5 H 1S 0.00016 -0.00068 0.00000 -0.00045 -0.00057 36 2S 0.00002 0.00028 0.00000 -0.00050 -0.00064 37 3PX 0.00013 -0.00031 0.00000 -0.00013 -0.00049 38 3PY 0.00009 -0.00021 0.00000 -0.00043 -0.00007 39 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54726 -0.35190 -0.35184 -0.35178 0.05047 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27507 0.00000 -0.00001 0.00000 0.00000 3 2PX 0.00000 -0.16957 -0.00646 0.00000 0.00000 4 2PY 0.00001 0.00646 -0.16956 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16967 -0.09884 6 3S 0.58224 0.00000 0.00004 0.00000 0.00000 7 3PX 0.00000 0.40020 0.01525 0.00000 0.00000 8 3PY 0.00000 -0.01525 0.40020 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40049 0.30926 10 4S 0.13912 0.00000 -0.00004 0.00000 0.00000 11 4PX 0.00000 0.09039 0.00345 0.00000 0.00000 12 4PY 0.00001 -0.00344 0.09045 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09057 1.32228 14 5XX -0.01267 0.00144 0.06460 0.00000 0.00000 15 5YY -0.01270 -0.00260 -0.00007 0.00000 0.00000 16 5ZZ -0.01272 0.00116 -0.06453 0.00000 0.00000 17 5XY 0.00000 0.07449 -0.00016 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00150 0.00286 19 5YZ 0.00000 0.00000 0.00000 -0.07454 0.14206 20 2 H 1S 0.12834 -0.24742 0.16834 0.00000 0.00000 21 2S 0.08860 -0.27349 0.18613 0.00000 0.00000 22 3PX 0.00902 -0.00574 0.00643 0.00000 0.00000 23 3PY -0.00665 0.00668 -0.00113 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00352 0.01808 25 3 H 1S 0.12830 0.00311 -0.17278 0.24434 -0.12685 26 2S 0.08857 0.00343 -0.19097 0.27015 -0.92554 27 3PX 0.00013 0.00351 0.00004 0.00013 0.00016 28 3PY 0.00647 -0.00005 -0.00112 0.00655 0.00792 29 3PZ -0.00914 -0.00012 0.00655 -0.00575 0.00686 30 4 H 1S 0.12830 0.00311 -0.17278 -0.24434 0.12685 31 2S 0.08857 0.00343 -0.19097 -0.27015 0.92554 32 3PX 0.00013 0.00351 0.00004 -0.00013 -0.00016 33 3PY 0.00647 -0.00005 -0.00112 -0.00655 -0.00792 34 3PZ 0.00914 0.00012 -0.00655 -0.00575 0.00686 35 5 H 1S 0.12834 0.24121 0.17712 0.00000 0.00000 36 2S 0.08860 0.26663 0.19584 0.00000 0.00000 37 3PX -0.00928 -0.00577 -0.00668 0.00000 0.00000 38 3PY -0.00628 -0.00641 -0.00110 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00352 0.01808 11 12 13 14 15 V V V V V Eigenvalues -- 0.05053 0.05059 0.12284 0.22051 0.23393 1 1 Si 1S 0.00007 0.00000 0.07481 -0.01740 0.00000 2 2S -0.00028 0.00001 -0.18526 -0.12334 -0.00004 3 2PX -0.00368 -0.09867 0.00000 0.00002 -0.28860 4 2PY -0.09872 0.00368 0.00004 -0.00088 0.01813 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00113 -0.00005 1.59920 -1.06411 -0.00025 7 3PX 0.01153 0.30881 0.00000 -0.00007 1.29028 8 3PY 0.30893 -0.01152 -0.00009 0.00394 -0.08106 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00143 -0.00005 -0.09282 3.88838 0.00104 11 4PX 0.04933 1.32263 0.00002 0.00006 -0.97967 12 4PY 1.32197 -0.04935 -0.00214 -0.00547 0.06156 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.12316 -0.00284 -0.03687 0.05296 0.00003 15 5YY 0.00017 0.00495 -0.03698 0.05296 0.00033 16 5ZZ 0.12295 -0.00211 -0.03710 0.05294 -0.00032 17 5XY 0.00042 -0.14202 -0.00001 0.00000 -0.00915 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 -0.08769 0.12830 -0.08786 -0.14409 -0.02372 21 2S -0.63946 0.93735 -0.51117 -1.07802 0.25222 22 3PX 0.00831 0.00689 0.01224 -0.00898 -0.01388 23 3PY 0.01245 0.00758 -0.00904 0.00663 0.01698 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.08944 -0.00153 -0.08802 -0.14425 0.00065 26 2S 0.65380 -0.01122 -0.51273 -1.07856 -0.00769 27 3PX 0.00056 0.01807 0.00018 -0.00013 0.01002 28 3PY 0.01245 -0.00058 0.00877 -0.00650 -0.00013 29 3PZ 0.00792 -0.00014 -0.01242 0.00920 -0.00071 30 4 H 1S 0.08944 -0.00153 -0.08802 -0.14425 0.00065 31 2S 0.65380 -0.01122 -0.51273 -1.07856 -0.00769 32 3PX 0.00056 0.01807 0.00018 -0.00013 0.01002 33 3PY 0.01245 -0.00058 0.00877 -0.00650 -0.00013 34 3PZ -0.00792 0.00014 0.01242 -0.00920 0.00071 35 5 H 1S -0.09205 -0.12520 -0.08786 -0.14409 0.02225 36 2S -0.67127 -0.91478 -0.51123 -1.07801 -0.23805 37 3PX -0.00757 0.00684 -0.01259 0.00924 -0.01312 38 3PY 0.01250 -0.00829 -0.00854 0.00627 -0.01629 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.23395 0.23396 0.55590 0.55590 0.65898 1 1 Si 1S 0.00004 0.00000 0.00000 0.00000 0.00000 2 2S 0.00046 0.00000 0.00000 0.00000 0.00000 3 2PX -0.01813 0.00000 0.00000 0.00000 0.00000 4 2PY -0.28859 0.00000 0.00000 0.00001 0.00000 5 2PZ 0.00000 -0.28915 0.00000 0.00000 -0.03515 6 3S 0.00322 0.00000 0.00000 0.00001 0.00000 7 3PX 0.08107 0.00000 0.00000 0.00000 0.00000 8 3PY 1.29024 0.00000 0.00000 -0.00007 0.00000 9 3PZ 0.00000 1.29275 0.00000 0.00000 0.03337 10 4S -0.01317 0.00000 0.00000 -0.00006 0.00000 11 4PX -0.06156 0.00000 0.00000 0.00000 0.00000 12 4PY -0.97999 0.00000 0.00000 -0.00011 0.00000 13 4PZ 0.00000 -0.98224 0.00000 0.00000 -1.03537 14 5XX -0.00811 0.00000 0.00000 -0.47746 0.00000 15 5YY -0.00011 0.00000 0.00000 0.95677 0.00000 16 5ZZ 0.00770 0.00000 0.00000 -0.47931 0.00000 17 5XY -0.00020 0.00000 0.00000 0.03334 0.00000 18 5XZ 0.00000 0.00018 0.95716 0.00000 0.01776 19 5YZ 0.00000 0.00911 -0.01924 0.00000 0.88322 20 2 H 1S 0.01579 0.00000 0.00000 -0.00002 0.00000 21 2S -0.15892 0.00000 0.00000 0.00014 0.00000 22 3PX 0.01605 0.00000 0.00000 0.03763 0.00000 23 3PY -0.00136 0.00000 0.00000 0.05106 0.00000 24 3PZ 0.00000 0.01002 -0.06349 0.00000 0.02480 25 3 H 1S -0.01574 0.02301 0.00000 0.00002 -0.35864 26 2S 0.17696 -0.24488 0.00000 -0.00011 1.23607 27 3PX 0.00039 0.00033 0.06344 -0.00104 0.00002 28 3PY -0.00174 0.01664 -0.00128 -0.05184 0.00095 29 3PZ 0.01660 -0.01350 0.00000 -0.03669 0.02340 30 4 H 1S 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3PX 0.00713 0.00031 23 3PY -0.00525 -0.00021 0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.04328 0.00006 -0.00128 0.00172 0.21205 26 2S -0.05727 -0.00090 -0.00070 0.00190 0.22076 27 3PX -0.00188 -0.00004 0.00005 0.00000 0.00011 28 3PY 0.00076 0.00010 -0.00008 0.00005 0.00525 29 3PZ 0.00088 -0.00008 0.00011 -0.00004 -0.00742 30 4 H 1S -0.04328 0.00006 -0.00128 -0.00172 -0.02676 31 2S -0.05727 -0.00090 -0.00070 -0.00190 -0.04328 32 3PX -0.00188 -0.00004 0.00005 0.00000 -0.00002 33 3PY 0.00076 0.00010 -0.00008 -0.00005 -0.00116 34 3PZ -0.00088 0.00008 -0.00011 -0.00004 0.00180 35 5 H 1S -0.04326 0.00182 0.00112 0.00000 -0.02677 36 2S -0.05724 0.00105 0.00195 0.00000 -0.04328 37 3PX -0.00098 -0.00019 0.00006 0.00000 -0.00011 38 3PY 0.00199 -0.00005 0.00000 0.00000 -0.00127 39 3PZ 0.00000 0.00000 0.00000 0.00002 0.00172 26 27 28 29 30 26 2S 0.23461 27 3PX 0.00010 0.00002 28 3PY 0.00512 0.00000 0.00017 29 3PZ -0.00723 0.00000 -0.00021 0.00032 30 4 H 1S -0.04328 -0.00002 -0.00116 -0.00180 0.21205 31 2S -0.05731 -0.00004 -0.00197 -0.00102 0.22076 32 3PX -0.00004 0.00002 0.00000 0.00000 0.00011 33 3PY -0.00197 0.00000 0.00000 -0.00006 0.00525 34 3PZ 0.00102 0.00000 0.00006 -0.00019 0.00742 35 5 H 1S -0.04326 0.00174 0.00124 -0.00008 -0.02677 36 2S -0.05727 0.00191 0.00068 0.00088 -0.04328 37 3PX 0.00087 -0.00004 -0.00010 0.00008 -0.00011 38 3PY -0.00074 -0.00005 -0.00008 0.00010 -0.00127 39 3PZ 0.00190 0.00000 0.00005 -0.00004 -0.00172 31 32 33 34 35 31 2S 0.23461 32 3PX 0.00010 0.00002 33 3PY 0.00512 0.00000 0.00017 34 3PZ 0.00723 0.00000 0.00021 0.00032 35 5 H 1S -0.04326 0.00174 0.00124 0.00008 0.21205 36 2S -0.05727 0.00191 0.00068 -0.00088 0.22074 37 3PX 0.00087 -0.00004 -0.00010 -0.00008 -0.00753 38 3PY -0.00074 -0.00005 -0.00008 -0.00010 -0.00509 39 3PZ -0.00190 0.00000 -0.00005 -0.00004 0.00000 36 37 38 39 36 2S 0.23459 37 3PX -0.00733 0.00033 38 3PY -0.00496 0.00021 0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00002 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 2.02363 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02363 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 -0.00153 -0.00083 0.00000 21 2S 0.00015 -0.00590 -0.00405 -0.00220 0.00000 22 3PX 0.00000 -0.00006 -0.00002 -0.00003 0.00000 23 3PY 0.00000 -0.00003 -0.00003 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3 H 1S 0.00001 -0.00119 0.00000 -0.00079 -0.00157 26 2S 0.00015 -0.00589 0.00000 -0.00208 -0.00417 27 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00003 29 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00002 30 4 H 1S 0.00001 -0.00119 0.00000 -0.00079 -0.00157 31 2S 0.00015 -0.00589 0.00000 -0.00208 -0.00417 32 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 33 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00003 34 3PZ 0.00000 -0.00006 0.00000 -0.00003 -0.00002 35 5 H 1S 0.00001 -0.00119 -0.00162 -0.00074 0.00000 36 2S 0.00015 -0.00590 -0.00429 -0.00196 0.00000 37 3PX 0.00000 -0.00006 -0.00002 -0.00003 0.00000 38 3PY 0.00000 -0.00003 -0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.69179 7 3PX 0.00000 0.32278 8 3PY 0.00000 0.00000 0.32277 9 3PZ 0.00000 0.00000 0.00000 0.32277 10 4S 0.13375 0.00000 0.00000 0.00000 0.03930 11 4PX 0.00000 0.04751 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 0.04757 0.00000 14 5XX -0.01345 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01347 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01349 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 0.05688 0.03093 0.00000 0.00913 21 2S 0.05011 0.08296 0.04512 0.00000 0.01478 22 3PX 0.00136 0.00050 0.00084 0.00000 0.00015 23 3PY 0.00074 0.00084 0.00002 0.00000 0.00008 24 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 25 3 H 1S 0.03214 0.00001 0.02927 0.05852 0.00913 26 2S 0.05008 0.00002 0.04270 0.08537 0.01479 27 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 28 3PY 0.00070 0.00000 0.00001 0.00082 0.00008 29 3PZ 0.00140 0.00000 0.00082 0.00055 0.00016 30 4 H 1S 0.03214 0.00001 0.02927 0.05852 0.00913 31 2S 0.05008 0.00002 0.04270 0.08537 0.01479 32 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 33 3PY 0.00070 0.00000 0.00001 0.00082 0.00008 34 3PZ 0.00140 0.00000 0.00082 0.00055 0.00016 35 5 H 1S 0.03216 0.06021 0.02760 0.00000 0.00913 36 2S 0.05011 0.08781 0.04026 0.00000 0.01478 37 3PX 0.00144 0.00060 0.00079 0.00000 0.00016 38 3PY 0.00066 0.00079 0.00000 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 11 12 13 14 15 11 4PX 0.01649 12 4PY 0.00000 0.01651 13 4PZ 0.00000 0.00000 0.01653 14 5XX 0.00000 0.00000 0.00000 0.00961 15 5YY 0.00000 0.00000 0.00000 0.00041 0.00127 16 5ZZ 0.00000 0.00000 0.00000 -0.00236 0.00042 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 0.01263 0.00687 0.00000 0.00455 -0.00032 21 2S 0.02457 0.01337 0.00000 0.00832 -0.00030 22 3PX -0.00002 0.00006 0.00000 0.00008 -0.00004 23 3PY 0.00006 -0.00001 0.00000 -0.00001 0.00000 24 3PZ 0.00000 0.00000 0.00006 0.00000 0.00000 25 3 H 1S 0.00000 0.00650 0.01301 -0.00124 -0.00050 26 2S 0.00001 0.01265 0.02532 -0.00744 -0.00076 27 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00001 0.00006 -0.00001 0.00000 29 3PZ 0.00000 0.00006 -0.00002 -0.00004 -0.00004 30 4 H 1S 0.00000 0.00650 0.01301 -0.00124 -0.00050 31 2S 0.00001 0.01265 0.02532 -0.00744 -0.00076 32 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 -0.00001 0.00006 -0.00001 0.00000 34 3PZ 0.00000 0.00006 -0.00002 -0.00004 -0.00004 35 5 H 1S 0.01337 0.00613 0.00000 0.00545 -0.00067 36 2S 0.02601 0.01193 0.00000 0.00960 -0.00123 37 3PX -0.00002 0.00006 0.00000 0.00009 -0.00005 38 3PY 0.00006 -0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00006 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00959 17 5XY 0.00000 0.01110 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00123 0.00977 0.00000 0.00000 0.21205 21 2S -0.00744 0.00625 0.00000 0.00000 0.14531 22 3PX -0.00004 0.00020 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00010 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 25 3 H 1S 0.00499 0.00000 0.00000 0.00951 -0.00002 26 2S 0.00894 0.00000 0.00000 0.00609 -0.00182 27 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00000 0.00000 0.00009 0.00000 29 3PZ 0.00008 0.00000 0.00000 0.00020 0.00000 30 4 H 1S 0.00499 0.00000 0.00000 0.00951 -0.00002 31 2S 0.00894 0.00000 0.00000 0.00609 -0.00182 32 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00009 0.00000 34 3PZ 0.00008 0.00000 0.00000 0.00020 0.00000 35 5 H 1S -0.00123 0.00923 0.00000 0.00000 -0.00002 36 2S -0.00744 0.00590 0.00000 0.00000 -0.00182 37 3PX -0.00004 0.00020 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00008 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00031 23 3PY 0.00000 0.00000 0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 26 2S -0.01053 -0.00002 0.00002 0.00003 0.14532 27 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00002 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 -0.00002 0.00002 0.00003 -0.00182 32 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01052 0.00004 0.00000 0.00000 -0.00182 37 3PX 0.00003 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 26 27 28 29 30 26 2S 0.23461 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00032 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 31 2S -0.01055 0.00000 0.00000 0.00004 0.14532 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00004 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 0.00002 -0.00002 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23461 32 3PX 0.00000 0.00002 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00032 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 36 2S -0.01054 0.00003 0.00002 -0.00002 0.14531 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00033 38 3PY 0.00000 0.00000 0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00002 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 0.64094 8 3PY 0.64089 9 3PZ 0.64085 10 4S 0.23897 11 4PX 0.13754 12 4PY 0.13763 13 4PZ 0.13771 14 5XX -0.00179 15 5YY -0.02322 16 5ZZ -0.00191 17 5XY 0.04273 18 5XZ 0.00002 19 5YZ 0.04279 20 2 H 1S 0.50967 21 2S 0.56870 22 3PX 0.00330 23 3PY 0.00197 24 3PZ 0.00038 25 3 H 1S 0.50967 26 2S 0.56872 27 3PX 0.00038 28 3PY 0.00188 29 3PZ 0.00338 30 4 H 1S 0.50967 31 2S 0.56872 32 3PX 0.00038 33 3PY 0.00188 34 3PZ 0.00338 35 5 H 1S 0.50967 36 2S 0.56870 37 3PX 0.00347 38 3PY 0.00180 39 3PZ 0.00038 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109467 0.388588 0.388613 0.388613 0.388590 2 H 0.388588 0.737782 -0.014123 -0.014123 -0.014103 3 H 0.388613 -0.014123 0.737822 -0.014144 -0.014124 4 H 0.388613 -0.014123 -0.014144 0.737822 -0.014124 5 H 0.388590 -0.014103 -0.014124 -0.014124 0.737782 Mulliken charges: 1 1 Si 0.336130 2 H -0.084021 3 H -0.084044 4 H -0.084044 5 H -0.084021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3450 YY= -16.3457 ZZ= -16.3465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0000 ZZ= -0.0007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0547 YYY= 0.0024 ZZZ= 0.0000 XYY= 0.0365 XXY= -0.9048 XXZ= 0.0000 XZZ= 0.0183 YZZ= 0.9093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4511 YYYY= -40.7150 ZZZZ= -40.4439 XXXY= 0.0055 XXXZ= 0.0000 YYYX= -0.0106 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3946 XXZZ= -13.6612 YYZZ= -13.3920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0054 N-N= 2.126641209715D+01 E-N=-7.363938135350D+02 KE= 2.908036528642D+02 Symmetry A' KE= 2.648030664469D+02 Symmetry A" KE= 2.600058641724D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.125968 92.107457 2 O -5.280564 13.113557 3 O -3.638592 12.146410 4 O -3.638591 12.146406 5 O -3.638589 12.146400 6 O -0.547257 1.179851 7 O -0.351899 0.853948 8 O -0.351836 0.853915 9 O -0.351776 0.853883 10 V 0.050469 0.583357 11 V 0.050527 0.583217 12 V 0.050591 0.583066 13 V 0.122840 1.742238 14 V 0.220507 0.580692 15 V 0.233935 1.592143 16 V 0.233946 1.592049 17 V 0.233956 1.591976 18 V 0.555900 1.530219 19 V 0.555900 1.530219 20 V 0.658977 1.490479 21 V 0.659012 1.490538 22 V 0.659052 1.490604 23 V 0.974085 2.239805 24 V 1.128208 2.545046 25 V 1.128280 2.545026 26 V 1.128346 2.545002 27 V 1.977475 2.751413 28 V 1.977499 2.751416 29 V 1.977522 2.751420 30 V 2.175536 2.975799 31 V 2.175721 2.975992 32 V 2.175906 2.976185 33 V 2.231923 3.048609 34 V 2.231928 3.048614 35 V 2.427898 4.147859 36 V 2.765230 3.905132 37 V 2.765246 3.905273 38 V 2.765265 3.905418 39 V 3.045008 7.893688 Total kinetic energy from orbitals= 2.908036528642D+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: Title Card Required Storage needed: 4839 in NPA, 6245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46389 2 Si 1 S Cor( 2S) 1.99926 -5.81436 3 Si 1 S Val( 3S) 1.07730 -0.25841 4 Si 1 S Ryd( 4S) 0.00000 0.24260 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63238 7 Si 1 px Val( 3p) 0.75344 -0.01440 8 Si 1 px Ryd( 4p) 0.00000 0.20086 9 Si 1 py Cor( 2p) 1.99994 -3.63238 10 Si 1 py Val( 3p) 0.75344 -0.01448 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63238 13 Si 1 pz Val( 3p) 0.75345 -0.01455 14 Si 1 pz Ryd( 4p) 0.00000 0.20090 15 Si 1 dxy Ryd( 3d) 0.01130 0.80610 16 Si 1 dxz Ryd( 3d) 0.00000 0.58093 17 Si 1 dyz Ryd( 3d) 0.01131 0.80638 18 Si 1 dx2y2 Ryd( 3d) 0.00285 0.63768 19 Si 1 dz2 Ryd( 3d) 0.00848 0.74986 20 H 2 S Val( 1S) 1.15659 -0.14571 21 H 2 S Ryd( 2S) 0.00037 0.86669 22 H 2 px Ryd( 2p) 0.00020 2.48670 23 H 2 py Ryd( 2p) 0.00012 2.31313 24 H 2 pz Ryd( 2p) 0.00002 2.10655 25 H 3 S Val( 1S) 1.15664 -0.14566 26 H 3 S Ryd( 2S) 0.00037 0.86679 27 H 3 px Ryd( 2p) 0.00002 2.10671 28 H 3 py Ryd( 2p) 0.00012 2.30228 29 H 3 pz Ryd( 2p) 0.00021 2.49751 30 H 4 S Val( 1S) 1.15664 -0.14566 31 H 4 S Ryd( 2S) 0.00037 0.86679 32 H 4 px Ryd( 2p) 0.00002 2.10671 33 H 4 py Ryd( 2p) 0.00012 2.30228 34 H 4 pz Ryd( 2p) 0.00021 2.49751 35 H 5 S Val( 1S) 1.15659 -0.14571 36 H 5 S Ryd( 2S) 0.00037 0.86670 37 H 5 px Ryd( 2p) 0.00022 2.50895 38 H 5 py Ryd( 2p) 0.00011 2.29088 39 H 5 pz Ryd( 2p) 0.00002 2.10656 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62936 9.99907 3.33763 0.03394 13.37064 H 2 -0.15731 0.00000 1.15659 0.00072 1.15731 H 3 -0.15737 0.00000 1.15664 0.00072 1.15737 H 4 -0.15737 0.00000 1.15664 0.00072 1.15737 H 5 -0.15731 0.00000 1.15659 0.00072 1.15731 ======================================================================= * 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 17.96104 0.03896 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96197 ( 99.525% of 8) ================== ============================ Total Lewis 17.96104 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03709 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03896 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99049) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 -0.6917 0.0000 0.0000 0.5102 0.0000 0.0000 0.0000 0.0000 -0.0871 0.0000 0.0000 0.0270 -0.0526 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0128 -0.0094 0.0000 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6486*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 0.7019 0.0000 0.0012 -0.0017 -0.0860 -0.0304 0.0526 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 -0.0129 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.07%) 0.6486*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.7019 0.0000 0.0012 0.0017 0.0860 -0.0304 0.0526 ( 57.93%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 0.0129 4. (1.99049) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 0.7117 0.0000 0.0000 0.4820 0.0000 0.0000 0.0000 0.0000 0.0847 0.0000 0.0000 0.0339 -0.0526 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0131 -0.0089 0.0000 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( 1.48%)d66.75( 98.52%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.67( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.11%)d88.94( 98.89%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.2036 -0.1504 0.0000 21. (0.00002) RY*( 2) H 2 s( 4.26%)p22.48( 95.74%) 22. (0.00002) RY*( 3) H 2 s( 2.17%)p45.02( 97.83%) 23. (0.00002) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0029 0.1460 -0.2068 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 2.24%)p43.68( 97.76%) 27. (0.00002) RY*( 4) H 3 s( 4.19%)p22.84( 95.81%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0029 0.1460 0.2068 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 2.24%)p43.68( 97.76%) 31. (0.00002) RY*( 4) H 4 s( 4.19%)p22.84( 95.81%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.2095 -0.1421 0.0000 33. (0.00002) RY*( 2) H 5 s( 4.50%)p21.24( 95.50%) 34. (0.00002) RY*( 3) H 5 s( 1.93%)p50.69( 98.07%) 35. (0.00002) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 -0.6917 0.0000 0.0000 0.5102 0.0000 0.0000 0.0000 0.0000 -0.0871 0.0000 0.0000 0.0270 -0.0526 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0128 -0.0094 0.0000 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 0.7019 0.0000 0.0012 -0.0017 -0.0860 -0.0304 0.0526 ( 42.07%) -0.6486* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 -0.0129 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.93%) 0.7611*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.7019 0.0000 0.0012 0.0017 0.0860 -0.0304 0.0526 ( 42.07%) -0.6486* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 0.0129 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 0.7117 0.0000 0.0000 0.4820 0.0000 0.0000 0.0000 0.0000 0.0847 0.0000 0.0000 0.0339 -0.0526 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0131 -0.0089 0.0000 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 1.76 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 1.76 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 1.99049 -0.43324 39(g),37(g),38(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43313 36(g),39(g),38(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43313 36(g),39(g),37(g) 4. BD ( 1)Si 1 - H 5 1.99049 -0.43323 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46389 6. CR ( 2)Si 1 1.99926 -5.81409 20(v),32(v),24(v),28(v) 36(g),39(g),37(g),38(g) 7. CR ( 3)Si 1 1.99994 -3.63238 8. CR ( 4)Si 1 1.99994 -3.63238 9. CR ( 5)Si 1 1.99994 -3.63239 10. RY*( 1)Si 1 0.00000 0.24260 11. RY*( 2)Si 1 0.00000 2.95265 12. RY*( 3)Si 1 0.00000 0.20085 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20091 15. RY*( 6)Si 1 0.00001 0.77950 16. RY*( 7)Si 1 0.00000 0.58092 17. RY*( 8)Si 1 0.00001 0.77974 18. RY*( 9)Si 1 0.00000 0.63041 19. RY*( 10)Si 1 0.00001 0.73045 20. RY*( 1) H 2 0.00040 0.98663 21. RY*( 2) H 2 0.00002 2.41516 22. RY*( 3) H 2 0.00002 2.26326 23. RY*( 4) H 2 0.00002 2.10655 24. RY*( 1) H 3 0.00040 0.98674 25. RY*( 2) H 3 0.00002 2.10669 26. RY*( 3) H 3 0.00002 2.26896 27. RY*( 4) H 3 0.00002 2.40943 28. RY*( 1) H 4 0.00040 0.98674 29. RY*( 2) H 4 0.00002 2.10669 30. RY*( 3) H 4 0.00002 2.26896 31. RY*( 4) H 4 0.00002 2.40943 32. RY*( 1) H 5 0.00040 0.98664 33. RY*( 2) H 5 0.00002 2.43239 34. RY*( 3) H 5 0.00002 2.24603 35. RY*( 4) H 5 0.00002 2.10656 36. BD*( 1)Si 1 - H 2 0.00927 0.23342 37. BD*( 1)Si 1 - H 3 0.00927 0.23343 38. BD*( 1)Si 1 - H 4 0.00927 0.23343 39. BD*( 1)Si 1 - H 5 0.00927 0.23343 ------------------------------- Total Lewis 17.96104 ( 99.7836%) Valence non-Lewis 0.03709 ( 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-SKCH-135-041|FOpt|RB3LYP|6-31G(d,p)|H4Si1|PG3518 |01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop(full,nbo)||Title Card Required||0,1|Si,0.,-0.00000 69476,0.0046279638|H,0.,-1.2127164414,-0.8521946793|H,-1.2121150614,0. 0000146855,0.8623918398|H,1.2121150614,0.0000146855,0.8623918398|H,0., 1.2126971331,-0.8521964804||Version=EM64W-G09RevD.01|State=1-A'|HF=-29 1.8880268|RMSD=3.209e-009|RMSF=3.369e-005|Dipole=0.,-0.0000155,-0.0007 755|Quadrupole=-0.0005379,0.0005365,0.0000014,0.,0.,0.0000086|PG=CS [S G(H2Si1),X(H2)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 09:07:15 2019. 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: "\\icnas3.cc.ic.ac.uk\pg3518\1styearlab\SiH4\pg3518_SiH4_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.,-0.0000069476,0.0046279638 H,0,0.,-1.2127164414,-0.8521946793 H,0,-1.2121150614,0.0000146855,0.8623918398 H,0,1.2121150614,0.0000146855,0.8623918398 H,0,0.,1.2126971331,-0.8521964804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4849 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4849 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4716 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5147 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4291 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4702 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4702 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.9748 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0264 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0264 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 119.9471 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 -0.000007 0.004628 2 1 0 0.000000 -1.212716 -0.852195 3 1 0 -1.212115 0.000015 0.862392 4 1 0 1.212115 0.000015 0.862392 5 1 0 0.000000 1.212697 -0.852196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484860 0.000000 3 H 1.484918 2.424819 0.000000 4 H 1.484918 2.424819 2.424230 0.000000 5 H 1.484857 2.425414 2.424796 2.424796 0.000000 Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 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 0.000105 0.000000 2 1 0 -1.195222 0.881157 0.000000 3 1 0 -0.017239 -0.857486 1.212115 4 1 0 -0.017239 -0.857486 -1.212115 5 1 0 1.229701 0.832352 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3067874 85.2849260 85.2651473 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 21.2664120972 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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: "\\icnas3.cc.ic.ac.uk\pg3518\1styearlab\SiH4\pg3518_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 (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1193406. 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) = -291.888026811 A.U. after 1 cycles NFock= 1 Conv=0.27D-09 -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=1168396. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.80D-15 6.67D-09 XBig12= 1.61D+01 2.30D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.80D-15 6.67D-09 XBig12= 5.72D-02 1.17D-01. 15 vectors produced by pass 2 Test12= 1.80D-15 6.67D-09 XBig12= 2.22D-05 2.54D-03. 15 vectors produced by pass 3 Test12= 1.80D-15 6.67D-09 XBig12= 6.84D-09 3.38D-05. 10 vectors produced by pass 4 Test12= 1.80D-15 6.67D-09 XBig12= 4.43D-12 1.02D-06. 4 vectors produced by pass 5 Test12= 1.80D-15 6.67D-09 XBig12= 9.50D-15 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 74 with 15 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 (A') (A') (A") (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.12597 -5.28056 -3.63859 -3.63859 -3.63859 Alpha occ. eigenvalues -- -0.54726 -0.35190 -0.35184 -0.35178 Alpha virt. eigenvalues -- 0.05047 0.05053 0.05059 0.12284 0.22051 Alpha virt. eigenvalues -- 0.23393 0.23395 0.23396 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65898 0.65901 0.65905 0.97408 1.12821 Alpha virt. eigenvalues -- 1.12828 1.12835 1.97747 1.97750 1.97752 Alpha virt. eigenvalues -- 2.17554 2.17572 2.17591 2.23192 2.23193 Alpha virt. eigenvalues -- 2.42790 2.76523 2.76525 2.76526 3.04501 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.12597 -5.28056 -3.63859 -3.63859 -3.63859 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.06951 0.98904 4 2PY 0.00000 0.00001 0.00000 0.98904 -0.06951 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02763 0.07827 0.00000 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00221 0.03144 8 3PY 0.00000 0.00000 0.00000 0.03144 -0.00221 9 3PZ 0.00000 0.00000 0.03151 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 -0.00001 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00055 -0.00787 12 4PY 0.00000 0.00000 0.00000 -0.00787 0.00055 13 4PZ 0.00000 0.00000 -0.00789 0.00000 0.00000 14 5XX 0.00972 -0.01932 0.00000 0.00082 -0.00001 15 5YY 0.00972 -0.01932 0.00000 0.00000 -0.00003 16 5ZZ 0.00972 -0.01932 0.00000 -0.00083 0.00004 17 5XY 0.00000 0.00000 0.00000 0.00003 0.00095 18 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00095 0.00000 0.00000 20 2 H 1S 0.00016 -0.00068 0.00000 -0.00039 0.00062 21 2S 0.00002 0.00028 0.00000 -0.00043 0.00068 22 3PX -0.00013 0.00030 0.00000 0.00007 -0.00050 23 3PY 0.00009 -0.00022 0.00000 -0.00042 0.00013 24 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 25 3 H 1S 0.00016 -0.00068 -0.00059 0.00042 -0.00002 26 2S 0.00002 0.00028 -0.00066 0.00047 -0.00002 27 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00035 28 3PY -0.00009 0.00022 0.00010 -0.00042 0.00003 29 3PZ 0.00013 -0.00031 -0.00050 0.00010 0.00000 30 4 H 1S 0.00016 -0.00068 0.00059 0.00042 -0.00002 31 2S 0.00002 0.00028 0.00066 0.00047 -0.00002 32 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00035 33 3PY -0.00009 0.00022 -0.00010 -0.00042 0.00003 34 3PZ -0.00013 0.00031 -0.00050 -0.00010 0.00000 35 5 H 1S 0.00016 -0.00068 0.00000 -0.00045 -0.00057 36 2S 0.00002 0.00028 0.00000 -0.00050 -0.00064 37 3PX 0.00013 -0.00031 0.00000 -0.00013 -0.00049 38 3PY 0.00009 -0.00021 0.00000 -0.00043 -0.00007 39 3PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54726 -0.35190 -0.35184 -0.35178 0.05047 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27507 0.00000 -0.00001 0.00000 0.00000 3 2PX 0.00000 -0.16957 -0.00646 0.00000 0.00000 4 2PY 0.00001 0.00646 -0.16956 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16967 -0.09884 6 3S 0.58224 0.00000 0.00004 0.00000 0.00000 7 3PX 0.00000 0.40020 0.01525 0.00000 0.00000 8 3PY 0.00000 -0.01525 0.40020 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40049 0.30926 10 4S 0.13912 0.00000 -0.00004 0.00000 0.00000 11 4PX 0.00000 0.09039 0.00345 0.00000 0.00000 12 4PY 0.00001 -0.00344 0.09045 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09057 1.32228 14 5XX -0.01267 0.00144 0.06460 0.00000 0.00000 15 5YY -0.01270 -0.00260 -0.00007 0.00000 0.00000 16 5ZZ -0.01272 0.00116 -0.06453 0.00000 0.00000 17 5XY 0.00000 0.07449 -0.00016 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00150 0.00286 19 5YZ 0.00000 0.00000 0.00000 -0.07454 0.14206 20 2 H 1S 0.12834 -0.24742 0.16834 0.00000 0.00000 21 2S 0.08860 -0.27349 0.18613 0.00000 0.00000 22 3PX 0.00902 -0.00574 0.00643 0.00000 0.00000 23 3PY -0.00665 0.00668 -0.00113 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00352 0.01808 25 3 H 1S 0.12830 0.00311 -0.17278 0.24434 -0.12685 26 2S 0.08857 0.00343 -0.19097 0.27015 -0.92554 27 3PX 0.00013 0.00351 0.00004 0.00013 0.00016 28 3PY 0.00647 -0.00005 -0.00112 0.00655 0.00792 29 3PZ -0.00914 -0.00012 0.00655 -0.00575 0.00686 30 4 H 1S 0.12830 0.00311 -0.17278 -0.24434 0.12685 31 2S 0.08857 0.00343 -0.19097 -0.27015 0.92554 32 3PX 0.00013 0.00351 0.00004 -0.00013 -0.00016 33 3PY 0.00647 -0.00005 -0.00112 -0.00655 -0.00792 34 3PZ 0.00914 0.00012 -0.00655 -0.00575 0.00686 35 5 H 1S 0.12834 0.24121 0.17712 0.00000 0.00000 36 2S 0.08860 0.26663 0.19584 0.00000 0.00000 37 3PX -0.00928 -0.00577 -0.00668 0.00000 0.00000 38 3PY -0.00628 -0.00641 -0.00110 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00352 0.01808 11 12 13 14 15 V V V V V Eigenvalues -- 0.05053 0.05059 0.12284 0.22051 0.23393 1 1 Si 1S 0.00007 0.00000 0.07481 -0.01740 0.00000 2 2S -0.00028 0.00001 -0.18526 -0.12334 -0.00004 3 2PX -0.00368 -0.09867 0.00000 0.00002 -0.28860 4 2PY -0.09872 0.00368 0.00004 -0.00088 0.01813 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00113 -0.00005 1.59920 -1.06411 -0.00025 7 3PX 0.01153 0.30881 0.00000 -0.00007 1.29028 8 3PY 0.30893 -0.01152 -0.00009 0.00394 -0.08108 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00143 -0.00005 -0.09282 3.88838 0.00104 11 4PX 0.04932 1.32263 0.00002 0.00006 -0.97967 12 4PY 1.32197 -0.04935 -0.00214 -0.00547 0.06157 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.12316 -0.00284 -0.03687 0.05296 0.00003 15 5YY 0.00017 0.00495 -0.03698 0.05296 0.00033 16 5ZZ 0.12295 -0.00211 -0.03710 0.05294 -0.00032 17 5XY 0.00042 -0.14202 -0.00001 0.00000 -0.00915 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 -0.08769 0.12830 -0.08786 -0.14409 -0.02372 21 2S -0.63946 0.93735 -0.51117 -1.07802 0.25223 22 3PX 0.00831 0.00689 0.01224 -0.00898 -0.01388 23 3PY 0.01245 0.00758 -0.00904 0.00663 0.01698 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.08944 -0.00153 -0.08802 -0.14425 0.00065 26 2S 0.65380 -0.01122 -0.51273 -1.07856 -0.00769 27 3PX 0.00056 0.01807 0.00018 -0.00013 0.01002 28 3PY 0.01245 -0.00058 0.00877 -0.00650 -0.00013 29 3PZ 0.00792 -0.00014 -0.01242 0.00920 -0.00071 30 4 H 1S 0.08944 -0.00153 -0.08802 -0.14425 0.00065 31 2S 0.65380 -0.01122 -0.51273 -1.07856 -0.00769 32 3PX 0.00056 0.01807 0.00018 -0.00013 0.01002 33 3PY 0.01245 -0.00058 0.00877 -0.00650 -0.00013 34 3PZ -0.00792 0.00014 0.01242 -0.00920 0.00071 35 5 H 1S -0.09205 -0.12520 -0.08786 -0.14409 0.02225 36 2S -0.67127 -0.91478 -0.51123 -1.07801 -0.23805 37 3PX -0.00757 0.00684 -0.01259 0.00924 -0.01312 38 3PY 0.01250 -0.00829 -0.00854 0.00627 -0.01629 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.23395 0.23396 0.55590 0.55590 0.65898 1 1 Si 1S 0.00004 0.00000 0.00000 0.00000 0.00000 2 2S 0.00046 0.00000 0.00000 0.00000 0.00000 3 2PX -0.01813 0.00000 0.00000 0.00000 0.00000 4 2PY -0.28859 0.00000 0.00000 0.00001 0.00000 5 2PZ 0.00000 -0.28915 0.00000 0.00000 -0.03515 6 3S 0.00322 0.00000 0.00000 0.00001 0.00000 7 3PX 0.08108 0.00000 0.00000 0.00000 0.00000 8 3PY 1.29023 0.00000 0.00000 -0.00007 0.00000 9 3PZ 0.00000 1.29275 0.00000 0.00000 0.03337 10 4S -0.01317 0.00000 0.00000 -0.00006 0.00000 11 4PX -0.06157 0.00000 0.00000 0.00000 0.00000 12 4PY -0.97999 0.00000 0.00000 -0.00011 0.00000 13 4PZ 0.00000 -0.98224 0.00000 0.00000 -1.03537 14 5XX -0.00811 0.00000 0.00000 -0.47746 0.00000 15 5YY -0.00011 0.00000 0.00000 0.95677 0.00000 16 5ZZ 0.00770 0.00000 0.00000 -0.47931 0.00000 17 5XY -0.00020 0.00000 0.00000 0.03334 0.00000 18 5XZ 0.00000 0.00018 0.95716 0.00000 0.01776 19 5YZ 0.00000 0.00911 -0.01924 0.00000 0.88322 20 2 H 1S 0.01579 0.00000 0.00000 -0.00002 0.00000 21 2S -0.15892 0.00000 0.00000 0.00014 0.00000 22 3PX 0.01605 0.00000 0.00000 0.03763 0.00000 23 3PY -0.00136 0.00000 0.00000 0.05106 0.00000 24 3PZ 0.00000 0.01002 -0.06349 0.00000 0.02480 25 3 H 1S -0.01574 0.02301 0.00000 0.00002 -0.35864 26 2S 0.17696 -0.24488 0.00000 -0.00011 1.23607 27 3PX 0.00039 0.00033 0.06344 -0.00104 0.00002 28 3PY -0.00174 0.01664 -0.00128 -0.05184 0.00095 29 3PZ 0.01660 -0.01350 0.00000 -0.03669 0.02340 30 4 H 1S -0.01574 -0.02301 0.00000 0.00002 0.35864 31 2S 0.17696 0.24488 0.00000 -0.00011 -1.23607 32 3PX 0.00039 -0.00033 -0.06344 -0.00104 -0.00002 33 3PY -0.00174 -0.01664 0.00128 -0.05184 -0.00095 34 3PZ -0.01660 -0.01350 0.00000 0.03669 0.02340 35 5 H 1S 0.01775 0.00000 0.00000 -0.00002 0.00000 36 2S -0.17983 0.00000 0.00000 0.00015 0.00000 37 3PX -0.01727 0.00000 0.00000 -0.03555 0.00000 38 3PY -0.00210 0.00000 0.00000 0.05253 0.00000 39 3PZ 0.00000 0.01002 0.06349 0.00000 0.02480 21 22 23 24 25 V V V V V Eigenvalues -- 0.65901 0.65905 0.97408 1.12821 1.12828 1 1 Si 1S -0.00001 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00004 0.00000 0.08245 0.00000 0.00002 3 2PX 0.00145 0.03510 0.00000 -0.10280 0.00694 4 2PY 0.03511 -0.00145 -0.00003 0.00694 0.10276 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00032 0.00002 -0.66997 0.00001 0.00008 7 3PX -0.00138 -0.03316 0.00000 0.29988 -0.02026 8 3PY -0.03326 0.00137 -0.00005 -0.02026 -0.29977 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00147 -0.00006 3.14706 -0.00005 -0.00046 11 4PX 0.04281 1.03534 0.00000 -0.40322 0.02723 12 4PY 1.03489 -0.04283 -0.00165 0.02724 0.40300 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.76564 0.01453 0.07870 -0.00367 -0.51395 15 5YY -0.00096 -0.03077 0.07912 -0.02062 0.00120 16 5ZZ -0.76457 0.01624 0.07954 0.02429 0.51268 17 5XY 0.00095 0.88301 0.00002 0.59219 -0.01611 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 0.24612 -0.36381 0.69710 0.97586 0.62292 21 2S -0.84835 1.25469 -1.49170 -0.87572 -0.55876 22 3PX -0.00196 -0.02341 0.01915 -0.06286 -0.01352 23 3PY -0.02412 -0.00005 -0.01408 0.02102 0.04949 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.25326 0.00537 0.69734 -0.03164 -0.66765 26 2S 0.87331 -0.01853 -1.49311 0.02841 0.59926 27 3PX -0.00101 -0.02480 0.00028 -0.03752 0.00278 28 3PY -0.02407 0.00101 0.01376 0.00312 0.04985 29 3PZ -0.00100 0.00002 -0.01940 -0.00083 -0.01755 30 4 H 1S -0.25326 0.00537 0.69734 -0.03164 -0.66765 31 2S 0.87331 -0.01853 -1.49311 0.02841 0.59926 32 3PX -0.00101 -0.02480 0.00028 -0.03752 0.00278 33 3PY -0.02407 0.00101 0.01376 0.00312 0.04985 34 3PZ 0.00100 -0.00002 0.01940 0.00083 0.01755 35 5 H 1S 0.26134 0.35303 0.69710 -0.91260 0.71239 36 2S -0.90083 -1.21754 -1.49174 0.81899 -0.63904 37 3PX 0.00000 -0.02341 -0.01970 -0.06190 0.02145 38 3PY -0.02411 0.00202 -0.01330 -0.01376 0.05043 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.12835 1.97747 1.97750 1.97752 2.17554 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 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.10296 0.00000 0.00000 0.00000 0.03576 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.30034 0.00000 0.00000 0.00008 -0.13057 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.40372 0.00000 0.00000 0.00000 -0.26249 14 5XX 0.00000 -0.00001 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 -0.00011 0.00000 0.00000 0.00000 18 5XZ 0.01192 0.00000 0.00007 0.00000 -0.00459 19 5YZ 0.59299 0.00000 0.00000 0.00010 -0.22878 20 2 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 21 2S 0.00000 0.00020 0.00000 0.00000 0.00000 22 3PX 0.00000 -0.36318 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.49304 0.00000 0.00000 0.00000 24 3PZ 0.03763 0.00000 0.50454 -0.34691 0.63282 25 3 H 1S 0.94524 0.00000 -0.00001 0.00016 -0.08732 26 2S -0.84807 0.00000 0.00001 -0.00019 0.21687 27 3PX -0.00035 0.35357 0.49984 0.01663 0.00559 28 3PY -0.01766 -0.00711 -0.01662 0.49953 0.27852 29 3PZ 0.06233 -0.00001 -0.00466 0.35391 0.23865 30 4 H 1S -0.94524 0.00000 0.00001 -0.00016 0.08732 31 2S 0.84807 0.00000 -0.00001 0.00019 -0.21687 32 3PX 0.00035 0.35357 -0.49984 -0.01663 -0.00559 33 3PY 0.01766 -0.00711 0.01662 -0.49953 -0.27852 34 3PZ 0.06233 0.00001 -0.00466 0.35391 0.23865 35 5 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.34305 0.00000 0.00000 0.00000 38 3PY 0.00000 0.50726 0.00000 0.00000 0.00000 39 3PZ 0.03762 0.00000 -0.49525 -0.36006 0.63278 31 32 33 34 35 V V V V V Eigenvalues -- 2.17572 2.17591 2.23192 2.23193 2.42790 1 1 Si 1S -0.00003 0.00000 0.00000 0.00000 0.06717 2 2S 0.00008 0.00000 0.00000 0.00000 -0.23225 3 2PX 0.00158 0.03574 0.00000 0.00000 0.00000 4 2PY 0.03573 -0.00158 0.00002 0.00000 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00101 0.00005 -0.00001 0.00000 2.52941 7 3PX -0.00577 -0.13059 -0.00001 0.00000 0.00000 8 3PY -0.13052 0.00578 -0.00022 0.00000 -0.00034 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00015 -0.00001 -0.00002 0.00000 0.64979 11 4PX 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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 0.00002 -0.00002 -0.00182 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23461 32 3PX 0.00000 0.00002 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00032 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21205 36 2S -0.01054 0.00003 0.00002 -0.00002 0.14531 37 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00033 38 3PY 0.00000 0.00000 0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00002 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 0.64094 8 3PY 0.64089 9 3PZ 0.64085 10 4S 0.23897 11 4PX 0.13754 12 4PY 0.13763 13 4PZ 0.13771 14 5XX -0.00179 15 5YY -0.02322 16 5ZZ -0.00191 17 5XY 0.04273 18 5XZ 0.00002 19 5YZ 0.04279 20 2 H 1S 0.50967 21 2S 0.56870 22 3PX 0.00330 23 3PY 0.00197 24 3PZ 0.00038 25 3 H 1S 0.50967 26 2S 0.56872 27 3PX 0.00038 28 3PY 0.00188 29 3PZ 0.00338 30 4 H 1S 0.50967 31 2S 0.56872 32 3PX 0.00038 33 3PY 0.00188 34 3PZ 0.00338 35 5 H 1S 0.50967 36 2S 0.56870 37 3PX 0.00347 38 3PY 0.00180 39 3PZ 0.00038 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109467 0.388588 0.388613 0.388613 0.388590 2 H 0.388588 0.737782 -0.014123 -0.014123 -0.014103 3 H 0.388613 -0.014123 0.737822 -0.014144 -0.014124 4 H 0.388613 -0.014123 -0.014144 0.737822 -0.014124 5 H 0.388590 -0.014103 -0.014124 -0.014124 0.737782 Mulliken charges: 1 1 Si 0.336130 2 H -0.084021 3 H -0.084044 4 H -0.084044 5 H -0.084021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 APT charges: 1 1 Si 0.990007 2 H -0.247475 3 H -0.247528 4 H -0.247528 5 H -0.247477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3450 YY= -16.3457 ZZ= -16.3465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0000 ZZ= -0.0007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0547 YYY= 0.0024 ZZZ= 0.0000 XYY= 0.0365 XXY= -0.9048 XXZ= 0.0000 XZZ= 0.0183 YZZ= 0.9093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4511 YYYY= -40.7150 ZZZZ= -40.4439 XXXY= 0.0055 XXXZ= 0.0000 YYYX= -0.0106 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3946 XXZZ= -13.6612 YYZZ= -13.3920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0054 N-N= 2.126641209715D+01 E-N=-7.363938134251D+02 KE= 2.908036528269D+02 Symmetry A' KE= 2.648030664186D+02 Symmetry A" KE= 2.600058640828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.125968 92.107457 2 O -5.280564 13.113557 3 O -3.638592 12.146410 4 O -3.638591 12.146406 5 O -3.638589 12.146400 6 O -0.547257 1.179851 7 O -0.351899 0.853948 8 O -0.351836 0.853915 9 O -0.351776 0.853883 10 V 0.050469 0.583357 11 V 0.050527 0.583217 12 V 0.050591 0.583066 13 V 0.122840 1.742238 14 V 0.220507 0.580692 15 V 0.233935 1.592144 16 V 0.233946 1.592049 17 V 0.233956 1.591976 18 V 0.555900 1.530219 19 V 0.555900 1.530219 20 V 0.658977 1.490479 21 V 0.659012 1.490538 22 V 0.659052 1.490604 23 V 0.974085 2.239805 24 V 1.128208 2.545046 25 V 1.128280 2.545026 26 V 1.128346 2.545002 27 V 1.977475 2.751413 28 V 1.977499 2.751416 29 V 1.977522 2.751420 30 V 2.175536 2.975799 31 V 2.175721 2.975992 32 V 2.175906 2.976185 33 V 2.231923 3.048609 34 V 2.231928 3.048614 35 V 2.427898 4.147859 36 V 2.765230 3.905132 37 V 2.765246 3.905273 38 V 2.765265 3.905418 39 V 3.045008 7.893688 Total kinetic energy from orbitals= 2.908036528269D+02 Exact polarizability: 22.803 0.000 22.799 0.000 0.000 22.795 Approx polarizability: 29.676 0.000 29.669 0.000 0.000 29.662 ******************************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: Title Card Required Storage needed: 4839 in NPA, 6245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46389 2 Si 1 S Cor( 2S) 1.99926 -5.81436 3 Si 1 S Val( 3S) 1.07730 -0.25841 4 Si 1 S Ryd( 4S) 0.00000 0.24260 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63238 7 Si 1 px Val( 3p) 0.75344 -0.01440 8 Si 1 px Ryd( 4p) 0.00000 0.20086 9 Si 1 py Cor( 2p) 1.99994 -3.63238 10 Si 1 py Val( 3p) 0.75344 -0.01448 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63238 13 Si 1 pz Val( 3p) 0.75345 -0.01455 14 Si 1 pz Ryd( 4p) 0.00000 0.20090 15 Si 1 dxy Ryd( 3d) 0.01130 0.80610 16 Si 1 dxz Ryd( 3d) 0.00000 0.58093 17 Si 1 dyz Ryd( 3d) 0.01131 0.80638 18 Si 1 dx2y2 Ryd( 3d) 0.00285 0.63768 19 Si 1 dz2 Ryd( 3d) 0.00848 0.74986 20 H 2 S Val( 1S) 1.15659 -0.14571 21 H 2 S Ryd( 2S) 0.00037 0.86669 22 H 2 px Ryd( 2p) 0.00020 2.48670 23 H 2 py Ryd( 2p) 0.00012 2.31313 24 H 2 pz Ryd( 2p) 0.00002 2.10655 25 H 3 S Val( 1S) 1.15664 -0.14566 26 H 3 S Ryd( 2S) 0.00037 0.86679 27 H 3 px Ryd( 2p) 0.00002 2.10671 28 H 3 py Ryd( 2p) 0.00012 2.30228 29 H 3 pz Ryd( 2p) 0.00021 2.49751 30 H 4 S Val( 1S) 1.15664 -0.14566 31 H 4 S Ryd( 2S) 0.00037 0.86679 32 H 4 px Ryd( 2p) 0.00002 2.10671 33 H 4 py Ryd( 2p) 0.00012 2.30228 34 H 4 pz Ryd( 2p) 0.00021 2.49751 35 H 5 S Val( 1S) 1.15659 -0.14571 36 H 5 S Ryd( 2S) 0.00037 0.86670 37 H 5 px Ryd( 2p) 0.00022 2.50895 38 H 5 py Ryd( 2p) 0.00011 2.29088 39 H 5 pz Ryd( 2p) 0.00002 2.10656 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62936 9.99907 3.33763 0.03394 13.37064 H 2 -0.15731 0.00000 1.15659 0.00072 1.15731 H 3 -0.15737 0.00000 1.15664 0.00072 1.15737 H 4 -0.15737 0.00000 1.15664 0.00072 1.15737 H 5 -0.15731 0.00000 1.15659 0.00072 1.15731 ======================================================================= * 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 17.96104 0.03896 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96197 ( 99.525% of 8) ================== ============================ Total Lewis 17.96104 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03709 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03896 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99049) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 -0.6917 0.0000 0.0000 0.5102 0.0000 0.0000 0.0000 0.0000 -0.0871 0.0000 0.0000 0.0270 -0.0526 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0128 -0.0094 0.0000 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6486*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 0.7019 0.0000 0.0012 -0.0017 -0.0860 -0.0304 0.0526 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 -0.0129 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.07%) 0.6486*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.7019 0.0000 0.0012 0.0017 0.0860 -0.0304 0.0526 ( 57.93%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 0.0129 4. (1.99049) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 0.7117 0.0000 0.0000 0.4820 0.0000 0.0000 0.0000 0.0000 0.0847 0.0000 0.0000 0.0339 -0.0526 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0131 -0.0089 0.0000 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( 1.48%)d66.75( 98.52%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.67( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 19. (0.00001) RY*(10)Si 1 s( 0.00%)p 1.00( 1.11%)d88.94( 98.89%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.2036 -0.1504 0.0000 21. (0.00002) RY*( 2) H 2 s( 4.26%)p22.48( 95.74%) 22. (0.00002) RY*( 3) H 2 s( 2.17%)p45.02( 97.83%) 23. (0.00002) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0029 0.1460 -0.2068 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 2.24%)p43.68( 97.76%) 27. (0.00002) RY*( 4) H 3 s( 4.19%)p22.84( 95.81%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.0029 0.1460 0.2068 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 2.24%)p43.68( 97.76%) 31. (0.00002) RY*( 4) H 4 s( 4.19%)p22.84( 95.81%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.2095 -0.1421 0.0000 33. (0.00002) RY*( 2) H 5 s( 4.50%)p21.24( 95.50%) 34. (0.00002) RY*( 3) H 5 s( 1.93%)p50.69( 98.07%) 35. (0.00002) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 -0.6917 0.0000 0.0000 0.5102 0.0000 0.0000 0.0000 0.0000 -0.0871 0.0000 0.0000 0.0270 -0.0526 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0128 -0.0094 0.0000 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 0.7019 0.0000 0.0012 -0.0017 -0.0860 -0.0304 0.0526 ( 42.07%) -0.6486* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 -0.0129 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.93%) 0.7611*Si 1 s( 24.99%)p 2.96( 73.90%)d 0.04( 1.11%) 0.0000 0.0001 0.4999 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.7019 0.0000 0.0012 0.0017 0.0860 -0.0304 0.0526 ( 42.07%) -0.6486* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0002 0.0091 0.0129 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.01%)p 2.95( 73.88%)d 0.04( 1.11%) 0.0000 0.0001 0.5001 0.0000 0.0000 0.0000 0.7117 0.0000 0.0000 0.4820 0.0000 0.0000 0.0000 0.0000 0.0847 0.0000 0.0000 0.0339 -0.0526 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0131 -0.0089 0.0000 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 1.76 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 1.76 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 1.99049 -0.43324 39(g),37(g),38(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43313 36(g),39(g),38(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43313 36(g),39(g),37(g) 4. BD ( 1)Si 1 - H 5 1.99049 -0.43323 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46389 6. CR ( 2)Si 1 1.99926 -5.81409 20(v),32(v),24(v),28(v) 36(g),39(g),37(g),38(g) 7. CR ( 3)Si 1 1.99994 -3.63238 8. CR ( 4)Si 1 1.99994 -3.63238 9. CR ( 5)Si 1 1.99994 -3.63239 10. RY*( 1)Si 1 0.00000 0.24260 11. RY*( 2)Si 1 0.00000 2.95265 12. RY*( 3)Si 1 0.00000 0.20085 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20091 15. RY*( 6)Si 1 0.00001 0.77950 16. RY*( 7)Si 1 0.00000 0.58092 17. RY*( 8)Si 1 0.00001 0.77974 18. RY*( 9)Si 1 0.00000 0.63041 19. RY*( 10)Si 1 0.00001 0.73045 20. RY*( 1) H 2 0.00040 0.98663 21. RY*( 2) H 2 0.00002 2.41516 22. RY*( 3) H 2 0.00002 2.26326 23. RY*( 4) H 2 0.00002 2.10655 24. RY*( 1) H 3 0.00040 0.98674 25. RY*( 2) H 3 0.00002 2.10669 26. RY*( 3) H 3 0.00002 2.26896 27. RY*( 4) H 3 0.00002 2.40943 28. RY*( 1) H 4 0.00040 0.98674 29. RY*( 2) H 4 0.00002 2.10669 30. RY*( 3) H 4 0.00002 2.26896 31. RY*( 4) H 4 0.00002 2.40943 32. RY*( 1) H 5 0.00040 0.98664 33. RY*( 2) H 5 0.00002 2.43239 34. RY*( 3) H 5 0.00002 2.24603 35. RY*( 4) H 5 0.00002 2.10656 36. BD*( 1)Si 1 - H 2 0.00927 0.23342 37. BD*( 1)Si 1 - H 3 0.00927 0.23343 38. BD*( 1)Si 1 - H 4 0.00927 0.23343 39. BD*( 1)Si 1 - H 5 0.00927 0.23343 ------------------------------- Total Lewis 17.96104 ( 99.7836%) Valence non-Lewis 0.03709 ( 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 --- -4.0067 -2.3258 0.0032 0.0047 0.0049 11.8661 Low frequencies --- 918.7103 918.9375 919.0516 Diagonal vibrational polarizability: 5.0970391 5.0984425 5.1002100 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 918.7103 918.9375 919.0516 Red. masses -- 1.0954 1.0954 1.0954 Frc consts -- 0.5447 0.5450 0.5451 IR Inten -- 136.1311 136.1536 136.1644 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.06 -0.02 0.05 0.00 0.05 0.02 0.00 2 1 0.00 0.00 -0.61 -0.24 -0.28 0.00 -0.27 -0.41 0.00 3 1 -0.01 -0.30 -0.18 0.18 -0.38 -0.29 -0.58 -0.11 -0.09 4 1 0.01 0.30 -0.18 0.18 -0.38 0.29 -0.58 -0.11 0.09 5 1 0.00 0.00 -0.61 0.34 -0.48 0.00 -0.07 0.17 0.00 4 5 6 A" A' A' Frequencies -- 978.4410 978.5018 2244.0975 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5685 0.5685 2.9903 IR Inten -- 0.0000 0.0007 0.0142 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 0.00 0.50 0.30 0.40 0.00 0.40 -0.29 0.00 3 1 -0.50 0.01 0.00 -0.01 -0.41 -0.29 0.01 0.29 -0.41 4 1 0.50 -0.01 0.00 -0.01 -0.41 0.29 0.01 0.29 0.41 5 1 0.00 0.00 -0.50 -0.28 0.41 0.00 -0.41 -0.28 0.00 7 8 9 A" A' A' Frequencies -- 2254.3693 2254.5273 2254.7879 Red. masses -- 1.0514 1.0514 1.0514 Frc consts -- 3.1483 3.1488 3.1496 IR Inten -- 143.4834 143.4495 143.3185 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.04 0.01 0.04 0.00 0.04 -0.01 0.00 2 1 0.00 0.00 0.01 0.33 -0.23 0.00 -0.62 0.46 0.00 3 1 0.01 0.41 -0.57 0.00 -0.27 0.41 0.01 0.04 -0.06 4 1 -0.01 -0.41 -0.57 0.00 -0.27 -0.41 0.01 0.04 0.06 5 1 0.00 0.00 0.01 -0.50 -0.33 0.00 -0.51 -0.36 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 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 -- 21.15589 21.16132 21.16622 X 0.99892 0.04638 0.00000 Y -0.04638 0.99892 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.09408 4.09303 4.09208 Rotational constants (GHZ): 85.30679 85.28493 85.26515 Zero-point vibrational energy 82072.3 (Joules/Mol) 19.61576 (Kcal/Mol) Vibrational temperatures: 1321.82 1322.14 1322.31 1407.76 1407.84 (Kelvin) 3228.75 3243.53 3243.76 3244.13 Zero-point correction= 0.031260 (Hartree/Particle) Thermal correction to Energy= 0.034324 Thermal correction to Enthalpy= 0.035268 Thermal correction to Gibbs Free Energy= 0.009698 Sum of electronic and zero-point Energies= -291.856767 Sum of electronic and thermal Energies= -291.853703 Sum of electronic and thermal Enthalpies= -291.852759 Sum of electronic and thermal Free Energies= -291.878329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.539 8.207 53.818 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 16.901 Vibrational 19.761 2.245 0.594 Q Log10(Q) Ln(Q) Total Bot 0.346269D-04 -4.460586 -10.270879 Total V=0 0.827655D+10 9.917849 22.836692 Vib (Bot) 0.441480D-14 -14.355089 -33.053814 Vib (V=0) 0.105523D+01 0.023346 0.053757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778114 Rotational 0.110193D+04 3.042155 7.004821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000001247 0.000111347 2 1 0.000000000 0.000026007 -0.000019827 3 1 -0.000001993 -0.000001008 -0.000034976 4 1 0.000001993 -0.000001008 -0.000034976 5 1 0.000000000 -0.000025237 -0.000021569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111347 RMS 0.000033693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051351 RMS 0.000023705 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 0.18716 R2 0.00165 0.18710 R3 0.00165 0.00165 0.18710 R4 0.00164 0.00165 0.00165 0.18714 A1 0.00084 0.00084 -0.00053 -0.00116 0.01493 A2 0.00132 -0.00034 0.00147 -0.00245 -0.00562 A3 0.00257 -0.00207 -0.00229 0.00177 -0.00951 A4 -0.00034 0.00133 0.00148 -0.00245 -0.00562 A5 -0.00207 0.00258 -0.00229 0.00179 -0.00953 A6 -0.00233 -0.00233 0.00217 0.00249 0.01536 D1 -0.00163 -0.00163 -0.00115 0.00441 -0.01140 D2 0.00134 0.00134 -0.00346 0.00077 0.00661 D3 -0.00177 0.00312 -0.00173 0.00038 0.00330 D4 -0.00311 0.00177 0.00173 -0.00038 -0.00332 A2 A3 A4 A5 A6 A2 0.02918 A3 -0.01713 0.05687 A4 0.00024 0.01520 0.02915 A5 0.01520 -0.02592 -0.01713 0.05686 A6 -0.02185 -0.01954 -0.02182 -0.01948 0.06733 D1 -0.01110 0.01282 -0.01109 0.01285 0.00790 D2 -0.00807 0.00731 -0.00808 0.00733 -0.00512 D3 -0.01184 -0.00189 0.00378 0.00922 -0.00256 D4 -0.00378 -0.00920 0.01186 0.00189 0.00256 D1 D2 D3 D4 D1 0.02752 D2 0.00178 0.01708 D3 0.00089 0.00854 0.01724 D4 -0.00089 -0.00854 0.00870 0.01725 ITU= 0 Eigenvalues --- 0.03453 0.03932 0.06151 0.09794 0.09881 Eigenvalues --- 0.18584 0.18588 0.18601 0.19207 Angle between quadratic step and forces= 20.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036902 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.02D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80598 -0.00001 0.00000 -0.00002 -0.00002 2.80596 R2 2.80609 -0.00002 0.00000 -0.00013 -0.00013 2.80596 R3 2.80609 -0.00002 0.00000 -0.00013 -0.00013 2.80596 R4 2.80597 -0.00001 0.00000 -0.00001 -0.00001 2.80596 A1 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A2 1.91064 0.00001 0.00000 0.00000 0.00000 1.91064 A3 1.91139 -0.00005 0.00000 -0.00077 -0.00077 1.91062 A4 1.90990 0.00003 0.00000 0.00073 0.00073 1.91062 A5 1.91062 0.00001 0.00000 0.00002 0.00002 1.91064 A6 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 D1 -2.09396 -0.00003 0.00000 -0.00044 -0.00044 -2.09440 D2 2.09486 -0.00002 0.00000 -0.00046 -0.00046 2.09440 D3 -2.09486 0.00002 0.00000 0.00046 0.00046 -2.09440 D4 2.09347 0.00004 0.00000 0.00092 0.00092 2.09439 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.697569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4849 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4716 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5147 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.4291 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4702 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4702 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9748 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0264 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0264 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.9471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-041|Freq|RB3LYP|6-31G(d,p)|H4Si1|PG3518 |01-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|Si,0.,-0.0000069476,0.00462 79638|H,0.,-1.2127164414,-0.8521946793|H,-1.2121150614,0.0000146855,0. 8623918398|H,1.2121150614,0.0000146855,0.8623918398|H,0.,1.2126971331, -0.8521964804||Version=EM64W-G09RevD.01|State=1-A'|HF=-291.8880268|RMS D=2.655e-010|RMSF=3.369e-005|ZeroPoint=0.0312597|Thermal=0.0343239|Dip ole=0.,-0.0000155,-0.0007755|DipoleDeriv=0.9900297,0.,0.,0.,0.9899189, -0.0000066,0.,-0.0000028,0.9900737,-0.2145057,0.,0.,0.,-0.2803708,-0.0 466042,0.,-0.0464574,-0.2475482,-0.280511,-0.0000034,0.0466228,-0.0000 012,-0.2145872,0.0000007,0.0466819,0.0000011,-0.2474859,-0.280511,0.00 00034,-0.0466228,0.0000012,-0.2145872,0.0000007,-0.0466819,0.0000011,- 0.2474859,-0.214502,0.,0.,0.,-0.2803737,0.0466093,0.,0.0464581,-0.2475 538|Polar=22.795078,0.,22.8034153,0.,0.0001036,22.7993996|PG=CS [SG(H2 Si1),X(H2)]|NImag=0||0.30549057,0.,0.30580539,0.,0.00000240,0.30565024 ,-0.02572414,0.,0.,0.02021802,0.,-0.12717500,-0.07167101,0.,0.13155876 ,0.,-0.07167122,-0.07637871,0.,0.07867878,0.07582260,-0.12702596,0.000 00269,0.07167416,0.00177298,0.00039367,0.00041254,0.13143430,0.0000027 1,-0.02573587,0.00000101,0.00912827,0.00177102,-0.00659178,-0.00000249 ,0.02022677,0.07168277,0.00000108,-0.07644851,0.00658856,-0.00041568,- 0.00298852,-0.07867971,-0.00000147,0.07589540,-0.12702596,-0.00000269, -0.07167416,0.00177298,-0.00039367,-0.00041254,-0.00795428,-0.00000012 ,-0.00618058,0.13143430,-0.00000271,-0.02573587,0.00000101,-0.00912827 ,0.00177102,-0.00659178,0.00000012,0.00196737,0.00000013,0.00000249,0. 02022677,-0.07168277,0.00000108,-0.07644851,-0.00658856,-0.00041568,-0 .00298852,0.00618058,0.00000013,0.00653055,0.07867971,-0.00000147,0.07 589540,-0.02571451,0.,0.,0.00196017,0.,0.,0.00177295,-0.00912837,0.006 58897,0.00177295,0.00912837,-0.00658897,0.02020844,0.,-0.12715866,0.07 166660,0.,-0.00792580,0.00617600,-0.00039399,0.00177071,0.00041593,0.0 0039399,0.00177071,0.00041593,0.,0.13154303,0.,0.07166666,-0.07637451, 0.,-0.00617642,0.00653316,0.00041243,0.00659211,-0.00298893,-0.0004124 3,0.00659211,-0.00298893,0.,-0.07867446,0.07581921||0.,-0.00000125,-0. 00011135,0.,-0.00002601,0.00001983,0.00000199,0.00000101,0.00003498,-0 .00000199,0.00000101,0.00003498,0.,0.00002524,0.00002157|||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 09:07:51 2019.