Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 25-Feb-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mb7718\Desktop\First year lab\Mahima_SiH4Opt_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; ------- SiH4Opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -0.33175 -0.14218 0. H 0.20156 -1.65068 0. H 0.20159 0.61206 1.30639 H 0.20159 0.61206 -1.30639 H -1.93175 -0.14216 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.6 estimate D2E/DX2 ! ! R4 R(1,5) 1.6 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 -0.331754 -0.142180 0.000000 2 1 0 0.201561 -1.650681 0.000000 3 1 0 0.201589 0.612060 1.306395 4 1 0 0.201589 0.612060 -1.306395 5 1 0 -1.931754 -0.142160 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.600000 0.000000 3 H 1.600000 2.612789 0.000000 4 H 1.600000 2.612789 2.612790 0.000000 5 H 1.600000 2.612789 2.612789 2.612789 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.923760 0.923760 0.923760 3 1 0 -0.923760 0.923760 -0.923760 4 1 0 0.923760 -0.923760 -0.923760 5 1 0 -0.923760 -0.923760 0.923760 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4553403 73.4553403 73.4553403 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 19.7364035051 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1194304. 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) = -291.872611101 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.15938 -5.30474 -3.66328 -3.66328 -3.66328 Alpha occ. eigenvalues -- -0.53132 -0.34298 -0.34298 -0.34298 Alpha virt. eigenvalues -- 0.03764 0.03764 0.03764 0.06490 0.22442 Alpha virt. eigenvalues -- 0.22442 0.22442 0.23322 0.55889 0.55889 Alpha virt. eigenvalues -- 0.65973 0.65973 0.65973 0.93807 1.02228 Alpha virt. eigenvalues -- 1.02228 1.02228 1.99311 1.99311 1.99311 Alpha virt. eigenvalues -- 2.13734 2.13734 2.13734 2.14741 2.14741 Alpha virt. eigenvalues -- 2.28300 2.60997 2.60997 2.60997 3.07040 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.15938 -5.30474 -3.66328 -3.66328 -3.66328 1 1 Si 1S 0.99660 -0.26814 0.00000 0.00000 0.00000 2 2S 0.01288 1.02380 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99177 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99177 5 2PZ 0.00000 0.00000 0.00000 0.99177 0.00000 6 3S -0.02749 0.07517 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03049 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03049 9 3PZ 0.00000 0.00000 0.00000 0.03049 0.00000 10 4S 0.00493 -0.01821 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00808 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00808 13 4PZ 0.00000 0.00000 0.00000 -0.00808 0.00000 14 5XX 0.00960 -0.01813 0.00000 0.00000 0.00000 15 5YY 0.00960 -0.01813 0.00000 0.00000 0.00000 16 5ZZ 0.00960 -0.01813 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00087 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00087 19 5YZ 0.00000 0.00000 0.00087 0.00000 0.00000 20 2 H 1S 0.00025 -0.00096 -0.00069 -0.00069 -0.00069 21 2S -0.00025 0.00118 -0.00002 -0.00002 -0.00002 22 3PX 0.00005 0.00003 -0.00013 0.00019 0.00019 23 3PY 0.00005 0.00003 0.00019 0.00019 -0.00013 24 3PZ 0.00005 0.00003 0.00019 -0.00013 0.00019 25 3 H 1S 0.00025 -0.00096 0.00069 0.00069 -0.00069 26 2S -0.00025 0.00118 0.00002 0.00002 -0.00002 27 3PX -0.00005 -0.00003 -0.00013 0.00019 -0.00019 28 3PY 0.00005 0.00003 -0.00019 -0.00019 -0.00013 29 3PZ -0.00005 -0.00003 0.00019 -0.00013 -0.00019 30 4 H 1S 0.00025 -0.00096 -0.00069 0.00069 0.00069 31 2S -0.00025 0.00118 -0.00002 0.00002 0.00002 32 3PX 0.00005 0.00003 -0.00013 -0.00019 -0.00019 33 3PY -0.00005 -0.00003 -0.00019 0.00019 -0.00013 34 3PZ -0.00005 -0.00003 -0.00019 -0.00013 0.00019 35 5 H 1S 0.00025 -0.00096 0.00069 -0.00069 0.00069 36 2S -0.00025 0.00118 0.00002 -0.00002 0.00002 37 3PX -0.00005 -0.00003 -0.00013 -0.00019 0.00019 38 3PY -0.00005 -0.00003 0.00019 -0.00019 -0.00013 39 3PZ 0.00005 0.00003 -0.00019 -0.00013 -0.00019 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.53132 -0.34298 -0.34298 -0.34298 0.03764 1 1 Si 1S 0.05897 0.00000 0.00000 0.00000 0.00000 2 2S -0.27297 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.16013 0.00000 4 2PY 0.00000 -0.16013 0.00000 0.00000 -0.12475 5 2PZ 0.00000 0.00000 -0.16013 0.00000 0.00000 6 3S 0.58796 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.38946 0.00000 8 3PY 0.00000 0.38946 0.00000 0.00000 0.37246 9 3PZ 0.00000 0.00000 0.38946 0.00000 0.00000 10 4S 0.16659 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.10086 0.00000 12 4PY 0.00000 0.10086 0.00000 0.00000 1.20412 13 4PZ 0.00000 0.00000 0.10086 0.00000 0.00000 14 5XX -0.00912 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00912 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00912 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.06954 0.00000 0.00000 18 5XZ 0.00000 0.06954 0.00000 0.00000 -0.13082 19 5YZ 0.00000 0.00000 0.00000 0.06954 0.00000 20 2 H 1S 0.11926 0.16903 0.16903 0.16903 -0.09234 21 2S 0.09014 0.20054 0.20054 0.20054 -0.61820 22 3PX -0.00576 -0.00468 -0.00468 -0.00154 -0.00572 23 3PY -0.00576 -0.00154 -0.00468 -0.00468 0.01166 24 3PZ -0.00576 -0.00468 -0.00154 -0.00468 -0.00572 25 3 H 1S 0.11926 0.16903 -0.16903 -0.16903 -0.09234 26 2S 0.09014 0.20054 -0.20054 -0.20054 -0.61820 27 3PX 0.00576 0.00468 -0.00468 -0.00154 0.00572 28 3PY -0.00576 -0.00154 0.00468 0.00468 0.01166 29 3PZ 0.00576 0.00468 -0.00154 -0.00468 0.00572 30 4 H 1S 0.11926 -0.16903 -0.16903 0.16903 0.09234 31 2S 0.09014 -0.20054 -0.20054 0.20054 0.61820 32 3PX -0.00576 0.00468 0.00468 -0.00154 0.00572 33 3PY 0.00576 -0.00154 -0.00468 0.00468 0.01166 34 3PZ 0.00576 -0.00468 -0.00154 0.00468 -0.00572 35 5 H 1S 0.11926 -0.16903 0.16903 -0.16903 0.09234 36 2S 0.09014 -0.20054 0.20054 -0.20054 0.61820 37 3PX 0.00576 -0.00468 0.00468 -0.00154 -0.00572 38 3PY 0.00576 -0.00154 0.00468 -0.00468 0.01166 39 3PZ -0.00576 0.00468 -0.00154 0.00468 0.00572 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.03764 0.03764 0.06490 0.22442 0.22442 1 1 Si 1S 0.00000 0.00000 0.06707 0.00000 0.00000 2 2S 0.00000 0.00000 -0.22008 0.00000 0.00000 3 2PX 0.00000 -0.12475 0.00000 -0.28575 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.28575 5 2PZ -0.12475 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.20920 0.00000 0.00000 7 3PX 0.00000 0.37246 0.00000 1.27151 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.27151 9 3PZ 0.37246 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.46050 0.00000 0.00000 11 4PX 0.00000 1.20412 0.00000 -1.14526 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -1.14526 13 4PZ 1.20412 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.02911 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.02911 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.02911 0.00000 0.00000 17 5XY -0.13082 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.02731 19 5YZ 0.00000 -0.13082 0.00000 0.02731 0.00000 20 2 H 1S -0.09234 -0.09234 -0.12819 0.01449 0.01449 21 2S -0.61820 -0.61820 -0.59473 -0.05731 -0.05731 22 3PX -0.00572 0.01166 -0.00699 -0.00745 -0.01192 23 3PY -0.00572 -0.00572 -0.00699 -0.01192 -0.00745 24 3PZ 0.01166 -0.00572 -0.00699 -0.01192 -0.01192 25 3 H 1S 0.09234 0.09234 -0.12819 -0.01449 0.01449 26 2S 0.61820 0.61820 -0.59473 0.05731 -0.05731 27 3PX -0.00572 0.01166 0.00699 -0.00745 0.01192 28 3PY 0.00572 0.00572 -0.00699 0.01192 -0.00745 29 3PZ 0.01166 -0.00572 0.00699 -0.01192 0.01192 30 4 H 1S 0.09234 -0.09234 -0.12819 0.01449 -0.01449 31 2S 0.61820 -0.61820 -0.59473 -0.05731 0.05731 32 3PX 0.00572 0.01166 -0.00699 -0.00745 0.01192 33 3PY -0.00572 0.00572 0.00699 0.01192 -0.00745 34 3PZ 0.01166 0.00572 0.00699 0.01192 -0.01192 35 5 H 1S -0.09234 0.09234 -0.12819 -0.01449 -0.01449 36 2S -0.61820 0.61820 -0.59473 0.05731 0.05731 37 3PX 0.00572 0.01166 0.00699 -0.00745 -0.01192 38 3PY 0.00572 -0.00572 0.00699 -0.01192 -0.00745 39 3PZ 0.01166 0.00572 -0.00699 0.01192 0.01192 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.22442 0.23322 0.55889 0.55889 0.65973 1 1 Si 1S 0.00000 -0.03859 0.00000 0.00000 0.00000 2 2S 0.00000 -0.08927 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 -0.28575 0.00000 0.00000 0.00000 0.03777 6 3S 0.00000 -1.58566 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.27151 0.00000 0.00000 0.00000 -0.08987 10 4S 0.00000 3.56321 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -1.14526 0.00000 0.00000 0.00000 0.94561 14 5XX 0.00000 0.05204 -0.77452 -0.58273 0.00000 15 5YY 0.00000 0.05204 0.89192 -0.37939 0.00000 16 5ZZ 0.00000 0.05204 -0.11740 0.96212 0.00000 17 5XY 0.02731 0.00000 0.00000 0.00000 0.91642 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 0.01449 -0.12922 0.00000 0.00000 0.22714 21 2S -0.05731 -0.81961 0.00000 0.00000 -0.75439 22 3PX -0.01192 0.00852 -0.03905 -0.02938 -0.01223 23 3PY -0.01192 0.00852 0.04497 -0.01913 -0.01223 24 3PZ -0.00745 0.00852 -0.00592 0.04850 -0.03329 25 3 H 1S -0.01449 -0.12922 0.00000 0.00000 -0.22714 26 2S 0.05731 -0.81961 0.00000 0.00000 0.75439 27 3PX -0.01192 -0.00852 0.03905 0.02938 -0.01223 28 3PY 0.01192 0.00852 0.04497 -0.01913 0.01223 29 3PZ -0.00745 -0.00852 0.00592 -0.04850 -0.03329 30 4 H 1S -0.01449 -0.12922 0.00000 0.00000 -0.22714 31 2S 0.05731 -0.81961 0.00000 0.00000 0.75439 32 3PX 0.01192 0.00852 -0.03905 -0.02938 0.01223 33 3PY -0.01192 -0.00852 -0.04497 0.01913 -0.01223 34 3PZ -0.00745 -0.00852 0.00592 -0.04850 -0.03329 35 5 H 1S 0.01449 -0.12922 0.00000 0.00000 0.22714 36 2S -0.05731 -0.81961 0.00000 0.00000 -0.75439 37 3PX 0.01192 -0.00852 0.03905 0.02938 0.01223 38 3PY 0.01192 -0.00852 -0.04497 0.01913 0.01223 39 3PZ -0.00745 0.00852 -0.00592 0.04850 -0.03329 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65973 0.65973 0.93807 1.02228 1.02228 1 1 Si 1S 0.00000 0.00000 -0.02758 0.00000 0.00000 2 2S 0.00000 0.00000 0.03982 0.00000 0.00000 3 2PX 0.00000 0.03777 0.00000 0.00000 0.00000 4 2PY 0.03777 0.00000 0.00000 0.08104 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08104 6 3S 0.00000 0.00000 -0.78147 0.00000 0.00000 7 3PX 0.00000 -0.08987 0.00000 0.00000 0.00000 8 3PY -0.08987 0.00000 0.00000 -0.19009 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.19009 10 4S 0.00000 0.00000 2.77234 0.00000 0.00000 11 4PX 0.00000 0.94561 0.00000 0.00000 0.00000 12 4PY 0.94561 0.00000 0.00000 0.41190 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.41190 14 5XX 0.00000 0.00000 0.08729 0.00000 0.00000 15 5YY 0.00000 0.00000 0.08729 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.08729 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.47837 18 5XZ 0.91642 0.00000 0.00000 -0.47837 0.00000 19 5YZ 0.00000 0.91642 0.00000 0.00000 0.00000 20 2 H 1S 0.22714 0.22714 0.68204 0.65730 0.65730 21 2S -0.75439 -0.75439 -1.35152 -0.64520 -0.64520 22 3PX -0.01223 -0.03329 -0.02062 0.00553 0.00553 23 3PY -0.03329 -0.01223 -0.02062 0.04005 0.00553 24 3PZ -0.01223 -0.01223 -0.02062 0.00553 0.04005 25 3 H 1S 0.22714 -0.22714 0.68204 0.65730 -0.65730 26 2S -0.75439 0.75439 -1.35152 -0.64520 0.64520 27 3PX 0.01223 -0.03329 0.02062 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-0.00169 0.02789 -0.02789 -0.02789 -0.04630 37 3PX -0.00011 0.00065 -0.00065 -0.00021 0.00085 38 3PY -0.00011 0.00065 -0.00021 -0.00065 0.00085 39 3PZ 0.00011 -0.00021 0.00065 0.00065 0.00127 21 22 23 24 25 21 2S 0.25756 22 3PX -0.00541 0.00016 23 3PY -0.00541 0.00014 0.00016 24 3PZ -0.00541 0.00014 0.00014 0.00016 25 3 H 1S -0.04630 -0.00085 0.00127 -0.00085 0.19988 26 2S -0.06418 -0.00042 0.00209 -0.00042 0.22489 27 3PX 0.00042 -0.00006 -0.00002 -0.00008 0.00506 28 3PY 0.00209 0.00002 -0.00002 0.00002 -0.00506 29 3PZ 0.00042 -0.00008 -0.00002 -0.00006 0.00506 30 4 H 1S -0.04630 0.00127 -0.00085 -0.00085 -0.02870 31 2S -0.06418 0.00209 -0.00042 -0.00042 -0.04630 32 3PX 0.00209 -0.00002 0.00002 0.00002 -0.00085 33 3PY 0.00042 -0.00002 -0.00006 -0.00008 0.00085 34 3PZ 0.00042 -0.00002 -0.00008 -0.00006 -0.00127 35 5 H 1S -0.04630 -0.00085 -0.00085 0.00127 -0.02870 36 2S -0.06418 -0.00042 -0.00042 0.00209 -0.04630 37 3PX 0.00042 -0.00006 -0.00008 -0.00002 -0.00127 38 3PY 0.00042 -0.00008 -0.00006 -0.00002 0.00085 39 3PZ 0.00209 0.00002 0.00002 -0.00002 -0.00085 26 27 28 29 30 26 2S 0.25756 27 3PX 0.00541 0.00016 28 3PY -0.00541 -0.00014 0.00016 29 3PZ 0.00541 0.00014 -0.00014 0.00016 30 4 H 1S -0.04630 0.00085 -0.00085 -0.00127 0.19988 31 2S -0.06418 0.00042 -0.00042 -0.00209 0.22489 32 3PX -0.00042 -0.00006 0.00008 -0.00002 -0.00506 33 3PY 0.00042 0.00008 -0.00006 0.00002 0.00506 34 3PZ -0.00209 0.00002 -0.00002 -0.00002 0.00506 35 5 H 1S -0.04630 -0.00127 -0.00085 0.00085 -0.02870 36 2S -0.06418 -0.00209 -0.00042 0.00042 -0.04630 37 3PX -0.00209 -0.00002 -0.00002 0.00002 0.00085 38 3PY 0.00042 0.00002 -0.00006 0.00008 -0.00127 39 3PZ -0.00042 -0.00002 0.00008 -0.00006 -0.00085 31 32 33 34 35 31 2S 0.25756 32 3PX -0.00541 0.00016 33 3PY 0.00541 -0.00014 0.00016 34 3PZ 0.00541 -0.00014 0.00014 0.00016 35 5 H 1S -0.04630 -0.00085 -0.00127 0.00085 0.19988 36 2S -0.06418 -0.00042 -0.00209 0.00042 0.22489 37 3PX 0.00042 -0.00006 0.00002 0.00008 0.00506 38 3PY -0.00209 -0.00002 -0.00002 0.00002 0.00506 39 3PZ -0.00042 0.00008 -0.00002 -0.00006 -0.00506 36 37 38 39 36 2S 0.25756 37 3PX 0.00541 0.00016 38 3PY 0.00541 0.00014 0.00016 39 3PZ -0.00541 -0.00014 -0.00014 0.00016 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13718 2 2S -0.14015 2.24569 3 2PX 0.00000 0.00000 2.01850 4 2PY 0.00000 0.00000 0.00000 2.01850 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.01850 6 3S -0.00010 -0.04725 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01799 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01799 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01799 10 4S 0.00115 -0.03103 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00339 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00339 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00339 14 5XX 0.00006 -0.00500 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00500 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00500 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 -0.00063 -0.00044 -0.00044 -0.00044 21 2S 0.00011 -0.00476 -0.00182 -0.00182 -0.00182 22 3PX 0.00000 -0.00002 0.00000 -0.00001 -0.00001 23 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001 24 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 25 3 H 1S 0.00001 -0.00063 -0.00044 -0.00044 -0.00044 26 2S 0.00011 -0.00476 -0.00182 -0.00182 -0.00182 27 3PX 0.00000 -0.00002 0.00000 -0.00001 -0.00001 28 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001 29 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 30 4 H 1S 0.00001 -0.00063 -0.00044 -0.00044 -0.00044 31 2S 0.00011 -0.00476 -0.00182 -0.00182 -0.00182 32 3PX 0.00000 -0.00002 0.00000 -0.00001 -0.00001 33 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001 34 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 35 5 H 1S 0.00001 -0.00063 -0.00044 -0.00044 -0.00044 36 2S 0.00011 -0.00476 -0.00182 -0.00182 -0.00182 37 3PX 0.00000 -0.00002 0.00000 -0.00001 -0.00001 38 3PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001 39 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00000 6 7 8 9 10 6 3S 0.70420 7 3PX 0.00000 0.30522 8 3PY 0.00000 0.00000 0.30522 9 3PZ 0.00000 0.00000 0.00000 0.30522 10 4S 0.16208 0.00000 0.00000 0.00000 0.05621 11 4PX 0.00000 0.05155 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05155 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05155 0.00000 14 5XX -0.01027 0.00000 0.00000 0.00000 -0.00134 15 5YY -0.01027 0.00000 0.00000 0.00000 -0.00134 16 5ZZ -0.01027 0.00000 0.00000 0.00000 -0.00134 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 0.02451 0.02370 0.02370 0.02370 0.00930 21 2S 0.04598 0.04151 0.04151 0.04151 0.01683 22 3PX 0.00054 0.00002 0.00035 0.00035 0.00008 23 3PY 0.00054 0.00035 0.00002 0.00035 0.00008 24 3PZ 0.00054 0.00035 0.00035 0.00002 0.00008 25 3 H 1S 0.02451 0.02370 0.02370 0.02370 0.00930 26 2S 0.04598 0.04151 0.04151 0.04151 0.01683 27 3PX 0.00054 0.00002 0.00035 0.00035 0.00008 28 3PY 0.00054 0.00035 0.00002 0.00035 0.00008 29 3PZ 0.00054 0.00035 0.00035 0.00002 0.00008 30 4 H 1S 0.02451 0.02370 0.02370 0.02370 0.00930 31 2S 0.04598 0.04151 0.04151 0.04151 0.01683 32 3PX 0.00054 0.00002 0.00035 0.00035 0.00008 33 3PY 0.00054 0.00035 0.00002 0.00035 0.00008 34 3PZ 0.00054 0.00035 0.00035 0.00002 0.00008 35 5 H 1S 0.02451 0.02370 0.02370 0.02370 0.00930 36 2S 0.04598 0.04151 0.04151 0.04151 0.01683 37 3PX 0.00054 0.00002 0.00035 0.00035 0.00008 38 3PY 0.00054 0.00035 0.00002 0.00035 0.00008 39 3PZ 0.00054 0.00035 0.00035 0.00002 0.00008 11 12 13 14 15 11 4PX 0.02048 12 4PY 0.00000 0.02048 13 4PZ 0.00000 0.00000 0.02048 14 5XX 0.00000 0.00000 0.00000 0.00101 15 5YY 0.00000 0.00000 0.00000 0.00034 0.00101 16 5ZZ 0.00000 0.00000 0.00000 0.00034 0.00034 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 0.00699 0.00699 0.00699 -0.00026 -0.00026 21 2S 0.01492 0.01492 0.01492 -0.00051 -0.00051 22 3PX -0.00002 0.00004 0.00004 0.00000 -0.00001 23 3PY 0.00004 -0.00002 0.00004 -0.00001 0.00000 24 3PZ 0.00004 0.00004 -0.00002 -0.00001 -0.00001 25 3 H 1S 0.00699 0.00699 0.00699 -0.00026 -0.00026 26 2S 0.01492 0.01492 0.01492 -0.00051 -0.00051 27 3PX -0.00002 0.00004 0.00004 0.00000 -0.00001 28 3PY 0.00004 -0.00002 0.00004 -0.00001 0.00000 29 3PZ 0.00004 0.00004 -0.00002 -0.00001 -0.00001 30 4 H 1S 0.00699 0.00699 0.00699 -0.00026 -0.00026 31 2S 0.01492 0.01492 0.01492 -0.00051 -0.00051 32 3PX -0.00002 0.00004 0.00004 0.00000 -0.00001 33 3PY 0.00004 -0.00002 0.00004 -0.00001 0.00000 34 3PZ 0.00004 0.00004 -0.00002 -0.00001 -0.00001 35 5 H 1S 0.00699 0.00699 0.00699 -0.00026 -0.00026 36 2S 0.01492 0.01492 0.01492 -0.00051 -0.00051 37 3PX -0.00002 0.00004 0.00004 0.00000 -0.00001 38 3PY 0.00004 -0.00002 0.00004 -0.00001 0.00000 39 3PZ 0.00004 0.00004 -0.00002 -0.00001 -0.00001 16 17 18 19 20 16 5ZZ 0.00101 17 5XY 0.00000 0.00967 18 5XZ 0.00000 0.00000 0.00967 19 5YZ 0.00000 0.00000 0.00000 0.00967 20 2 H 1S -0.00026 0.00354 0.00354 0.00354 0.19988 21 2S -0.00051 0.00298 0.00298 0.00298 0.14804 22 3PX -0.00001 0.00004 0.00004 0.00003 0.00000 23 3PY -0.00001 0.00004 0.00003 0.00004 0.00000 24 3PZ 0.00000 0.00003 0.00004 0.00004 0.00000 25 3 H 1S -0.00026 0.00354 0.00354 0.00354 -0.00001 26 2S -0.00051 0.00298 0.00298 0.00298 -0.00125 27 3PX -0.00001 0.00004 0.00004 0.00003 0.00000 28 3PY -0.00001 0.00004 0.00003 0.00004 0.00000 29 3PZ 0.00000 0.00003 0.00004 0.00004 0.00000 30 4 H 1S -0.00026 0.00354 0.00354 0.00354 -0.00001 31 2S -0.00051 0.00298 0.00298 0.00298 -0.00125 32 3PX -0.00001 0.00004 0.00004 0.00003 0.00000 33 3PY -0.00001 0.00004 0.00003 0.00004 0.00000 34 3PZ 0.00000 0.00003 0.00004 0.00004 0.00000 35 5 H 1S -0.00026 0.00354 0.00354 0.00354 -0.00001 36 2S -0.00051 0.00298 0.00298 0.00298 -0.00125 37 3PX -0.00001 0.00004 0.00004 0.00003 0.00000 38 3PY -0.00001 0.00004 0.00003 0.00004 0.00000 39 3PZ 0.00000 0.00003 0.00004 0.00004 0.00000 21 22 23 24 25 21 2S 0.25756 22 3PX 0.00000 0.00016 23 3PY 0.00000 0.00000 0.00016 24 3PZ 0.00000 0.00000 0.00000 0.00016 25 3 H 1S -0.00125 0.00000 0.00000 0.00000 0.19988 26 2S -0.00899 0.00001 0.00000 0.00001 0.14804 27 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00125 0.00000 0.00000 0.00000 -0.00001 31 2S -0.00899 0.00000 0.00001 0.00001 -0.00125 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00125 0.00000 0.00000 0.00000 -0.00001 36 2S -0.00899 0.00001 0.00001 0.00000 -0.00125 37 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00001 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 0.25756 27 3PX 0.00000 0.00016 28 3PY 0.00000 0.00000 0.00016 29 3PZ 0.00000 0.00000 0.00000 0.00016 30 4 H 1S -0.00125 0.00000 0.00000 0.00000 0.19988 31 2S -0.00899 0.00001 0.00001 0.00000 0.14804 32 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00125 0.00000 0.00000 0.00000 -0.00001 36 2S -0.00899 0.00000 0.00001 0.00001 -0.00125 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.25756 32 3PX 0.00000 0.00016 33 3PY 0.00000 0.00000 0.00016 34 3PZ 0.00000 0.00000 0.00000 0.00016 35 5 H 1S -0.00125 0.00000 0.00000 0.00000 0.19988 36 2S -0.00899 0.00001 0.00000 0.00001 0.14804 37 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.25756 37 3PX 0.00000 0.00016 38 3PY 0.00000 0.00000 0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: 1 1 1 Si 1S 1.99874 2 2S 1.99054 3 2PX 1.98799 4 2PY 1.98799 5 2PZ 1.98799 6 3S 1.07655 7 3PX 0.60251 8 3PY 0.60251 9 3PZ 0.60251 10 4S 0.28994 11 4PX 0.15652 12 4PY 0.15652 13 4PZ 0.15652 14 5XX -0.01802 15 5YY -0.01802 16 5ZZ -0.01802 17 5XY 0.03620 18 5XZ 0.03620 19 5YZ 0.03620 20 2 H 1S 0.47793 21 2S 0.60432 22 3PX 0.00164 23 3PY 0.00164 24 3PZ 0.00164 25 3 H 1S 0.47793 26 2S 0.60432 27 3PX 0.00164 28 3PY 0.00164 29 3PZ 0.00164 30 4 H 1S 0.47793 31 2S 0.60432 32 3PX 0.00164 33 3PY 0.00164 34 3PZ 0.00164 35 5 H 1S 0.47793 36 2S 0.60432 37 3PX 0.00164 38 3PY 0.00164 39 3PZ 0.00164 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.181057 0.367579 0.367579 0.367579 0.367579 2 H 0.367579 0.753997 -0.011473 -0.011473 -0.011473 3 H 0.367579 -0.011473 0.753997 -0.011473 -0.011473 4 H 0.367579 -0.011473 -0.011473 0.753997 -0.011473 5 H 0.367579 -0.011473 -0.011473 -0.011473 0.753997 Mulliken charges: 1 1 Si 0.348626 2 H -0.087157 3 H -0.087157 4 H -0.087157 5 H -0.087157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 74.2406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8904 YY= -16.8904 ZZ= -16.8904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.8424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3688 YYYY= -46.3688 ZZZZ= -46.3688 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.1431 XXZZ= -15.1431 YYZZ= -15.1431 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.973640350512D+01 E-N=-7.327753397036D+02 KE= 2.903938561147D+02 Symmetry A KE= 2.127652733824D+02 Symmetry B1 KE= 2.587619424407D+01 Symmetry B2 KE= 2.587619424407D+01 Symmetry B3 KE= 2.587619424407D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.159380 92.108846 2 (A1)--O -5.304736 13.122615 3 (T2)--O -3.663277 12.152960 4 (T2)--O -3.663277 12.152960 5 (T2)--O -3.663277 12.152960 6 (A1)--O -0.531319 1.151176 7 (T2)--O -0.342982 0.785137 8 (T2)--O -0.342982 0.785137 9 (T2)--O -0.342982 0.785137 10 (T2)--V 0.037643 0.664403 11 (T2)--V 0.037643 0.664403 12 (T2)--V 0.037643 0.664403 13 (A1)--V 0.064905 1.652405 14 (T2)--V 0.224415 1.554334 15 (T2)--V 0.224415 1.554334 16 (T2)--V 0.224415 1.554334 17 (A1)--V 0.233224 0.689225 18 (E)--V 0.558888 1.536173 19 (E)--V 0.558888 1.536173 20 (T2)--V 0.659729 1.511131 21 (T2)--V 0.659729 1.511131 22 (T2)--V 0.659729 1.511131 23 (A1)--V 0.938066 2.127976 24 (T2)--V 1.022282 2.355008 25 (T2)--V 1.022282 2.355008 26 (T2)--V 1.022282 2.355008 27 (T1)--V 1.993107 2.750297 28 (T1)--V 1.993107 2.750297 29 (T1)--V 1.993107 2.750297 30 (T2)--V 2.137343 2.907813 31 (T2)--V 2.137343 2.907813 32 (T2)--V 2.137343 2.907813 33 (E)--V 2.147406 2.936619 34 (E)--V 2.147406 2.936619 35 (A1)--V 2.282998 4.124430 36 (T2)--V 2.609973 3.666697 37 (T2)--V 2.609973 3.666697 38 (T2)--V 2.609973 3.666697 39 (A1)--V 3.070398 7.786180 Total kinetic energy from orbitals= 2.903938561147D+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: SiH4Opt 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 -65.66264 2 Si 1 S Cor( 2S) 1.99934 -5.70043 3 Si 1 S Val( 3S) 1.17315 -0.31619 4 Si 1 S Ryd( 4S) 0.00000 0.26990 5 Si 1 S Ryd( 5S) 0.00000 2.93126 6 Si 1 px Cor( 2p) 1.99994 -3.65879 7 Si 1 px Val( 3p) 0.74736 -0.04386 8 Si 1 px Ryd( 4p) 0.00000 0.19878 9 Si 1 py Cor( 2p) 1.99994 -3.65879 10 Si 1 py Val( 3p) 0.74736 -0.04386 11 Si 1 py Ryd( 4p) 0.00000 0.19878 12 Si 1 pz Cor( 2p) 1.99994 -3.65879 13 Si 1 pz Val( 3p) 0.74736 -0.04386 14 Si 1 pz Ryd( 4p) 0.00000 0.19878 15 Si 1 dxy Ryd( 3d) 0.00835 0.88355 16 Si 1 dxz Ryd( 3d) 0.00835 0.88355 17 Si 1 dyz Ryd( 3d) 0.00835 0.88355 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.63214 19 Si 1 dz2 Ryd( 3d) 0.00000 0.63214 20 H 2 S Val( 1S) 1.13864 -0.16202 21 H 2 S Ryd( 2S) 0.00040 0.87102 22 H 2 px Ryd( 2p) 0.00037 2.19002 23 H 2 py Ryd( 2p) 0.00037 2.19002 24 H 2 pz Ryd( 2p) 0.00037 2.19002 25 H 3 S Val( 1S) 1.13864 -0.16202 26 H 3 S Ryd( 2S) 0.00040 0.87102 27 H 3 px Ryd( 2p) 0.00037 2.19002 28 H 3 py Ryd( 2p) 0.00037 2.19002 29 H 3 pz Ryd( 2p) 0.00037 2.19002 30 H 4 S Val( 1S) 1.13864 -0.16202 31 H 4 S Ryd( 2S) 0.00040 0.87102 32 H 4 px Ryd( 2p) 0.00037 2.19002 33 H 4 py Ryd( 2p) 0.00037 2.19002 34 H 4 pz Ryd( 2p) 0.00037 2.19002 35 H 5 S Val( 1S) 1.13864 -0.16202 36 H 5 S Ryd( 2S) 0.00040 0.87102 37 H 5 px Ryd( 2p) 0.00037 2.19002 38 H 5 py Ryd( 2p) 0.00037 2.19002 39 H 5 pz Ryd( 2p) 0.00037 2.19002 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.56056 9.99915 3.41523 0.02506 13.43944 H 2 -0.14014 0.00000 1.13864 0.00150 1.14014 H 3 -0.14014 0.00000 1.13864 0.00150 1.14014 H 4 -0.14014 0.00000 1.13864 0.00150 1.14014 H 5 -0.14014 0.00000 1.13864 0.00150 1.14014 ======================================================================= * Total * 0.00000 9.99915 7.96979 0.03106 18.00000 Natural Population -------------------------------------------------------- Core 9.99915 ( 99.9915% of 10) Valence 7.96979 ( 99.6223% of 8) Natural Minimal Basis 17.96894 ( 99.8274% of 18) Natural Rydberg Basis 0.03106 ( 0.1726% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.17)3p( 2.24)3d( 0.03) H 2 1S( 1.14) H 3 1S( 1.14) H 4 1S( 1.14) H 5 1S( 1.14) 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 17.93221 0.06779 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99915 ( 99.992% of 10) Valence Lewis 7.93306 ( 99.163% of 8) ================== ============================ Total Lewis 17.93221 ( 99.623% of 18) ----------------------------------------------------- Valence non-Lewis 0.06605 ( 0.367% of 18) Rydberg non-Lewis 0.00173 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.06779 ( 0.377% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98327) BD ( 1)Si 1 - H 2 ( 42.89%) 0.6549*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4972 0.0000 0.0000 0.4972 0.0000 0.0000 0.4972 0.0000 0.0526 0.0526 0.0526 0.0000 0.0000 ( 57.11%) 0.7557* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 -0.0176 -0.0176 -0.0176 2. (1.98327) BD ( 1)Si 1 - H 3 ( 42.89%) 0.6549*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4972 0.0000 0.0000 0.4972 0.0000 0.0000 -0.4972 0.0000 -0.0526 0.0526 -0.0526 0.0000 0.0000 ( 57.11%) 0.7557* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 0.0176 -0.0176 0.0176 3. (1.98327) BD ( 1)Si 1 - H 4 ( 42.89%) 0.6549*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4972 0.0000 0.0000 -0.4972 0.0000 0.0000 -0.4972 0.0000 -0.0526 -0.0526 0.0526 0.0000 0.0000 ( 57.11%) 0.7557* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 -0.0176 0.0176 0.0176 4. (1.98327) BD ( 1)Si 1 - H 5 ( 42.89%) 0.6549*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4972 0.0000 0.0000 -0.4972 0.0000 0.0000 0.4972 0.0000 0.0526 -0.0526 -0.0526 0.0000 0.0000 ( 57.11%) 0.7557* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 0.0176 0.0176 -0.0176 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99934) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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( 1.10%)d89.53( 98.90%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.10%)d89.53( 98.90%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.10%)d89.53( 98.90%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00041) RY*( 1) H 2 s( 99.97%)p 0.00( 0.03%) -0.0029 0.9998 -0.0099 -0.0099 -0.0099 21. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 22. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 23. (0.00001) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%) 24. (0.00041) RY*( 1) H 3 s( 99.97%)p 0.00( 0.03%) -0.0029 0.9998 0.0099 -0.0099 0.0099 25. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00001) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 28. (0.00041) RY*( 1) H 4 s( 99.97%)p 0.00( 0.03%) -0.0029 0.9998 -0.0099 0.0099 0.0099 29. (0.00001) RY*( 2) H 4 s( 0.04%)p99.99( 99.96%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 32. (0.00041) RY*( 1) H 5 s( 99.97%)p 0.00( 0.03%) -0.0029 0.9998 0.0099 0.0099 -0.0099 33. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 34. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 36. (0.01651) BD*( 1)Si 1 - H 2 ( 57.11%) 0.7557*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4972 0.0000 0.0000 0.4972 0.0000 0.0000 0.4972 0.0000 0.0526 0.0526 0.0526 0.0000 0.0000 ( 42.89%) -0.6549* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 -0.0176 -0.0176 -0.0176 37. (0.01651) BD*( 1)Si 1 - H 3 ( 57.11%) 0.7557*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4972 0.0000 0.0000 0.4972 0.0000 0.0000 -0.4972 0.0000 -0.0526 0.0526 -0.0526 0.0000 0.0000 ( 42.89%) -0.6549* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 0.0176 -0.0176 0.0176 38. (0.01651) BD*( 1)Si 1 - H 4 ( 57.11%) 0.7557*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4972 0.0000 0.0000 -0.4972 0.0000 0.0000 -0.4972 0.0000 -0.0526 -0.0526 0.0526 0.0000 0.0000 ( 42.89%) -0.6549* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 -0.0176 0.0176 0.0176 39. (0.01651) BD*( 1)Si 1 - H 5 ( 57.11%) 0.7557*Si 1 s( 25.00%)p 2.97( 74.17%)d 0.03( 0.83%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4972 0.0000 0.0000 -0.4972 0.0000 0.0000 0.4972 0.0000 0.0526 -0.0526 -0.0526 0.0000 0.0000 ( 42.89%) -0.6549* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0024 0.0176 0.0176 -0.0176 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 2.70 0.57 0.035 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 2.70 0.57 0.035 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 2.70 0.57 0.035 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 2.70 0.57 0.035 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 2.70 0.57 0.035 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 2.70 0.57 0.035 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 2.70 0.57 0.035 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 2.70 0.57 0.035 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 2.70 0.57 0.035 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 2.70 0.57 0.035 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 2.70 0.57 0.035 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 2.70 0.57 0.035 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.54 6.57 0.053 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.54 6.57 0.053 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.54 6.57 0.053 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.54 6.57 0.053 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.71 5.86 0.058 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.71 5.86 0.058 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.71 5.86 0.058 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.71 5.86 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.98327 -0.41266 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.98327 -0.41266 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.98327 -0.41266 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.98327 -0.41266 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.66264 6. CR ( 2)Si 1 1.99934 -5.70019 36(g),37(g),38(g),39(g) 20(v),24(v),28(v),32(v) 7. CR ( 3)Si 1 1.99994 -3.65879 8. CR ( 4)Si 1 1.99994 -3.65879 9. CR ( 5)Si 1 1.99994 -3.65879 10. RY*( 1)Si 1 0.00000 0.26990 11. RY*( 2)Si 1 0.00000 2.93126 12. RY*( 3)Si 1 0.00000 0.19878 13. RY*( 4)Si 1 0.00000 0.19878 14. RY*( 5)Si 1 0.00000 0.19878 15. RY*( 6)Si 1 0.00001 0.86362 16. RY*( 7)Si 1 0.00001 0.86362 17. RY*( 8)Si 1 0.00001 0.86362 18. RY*( 9)Si 1 0.00000 0.63214 19. RY*( 10)Si 1 0.00000 0.63214 20. RY*( 1) H 2 0.00041 0.86890 21. RY*( 2) H 2 0.00001 2.18993 22. RY*( 3) H 2 0.00001 2.18998 23. RY*( 4) H 2 0.00001 2.19004 24. RY*( 1) H 3 0.00041 0.86890 25. RY*( 2) H 3 0.00001 2.18993 26. RY*( 3) H 3 0.00001 2.18998 27. RY*( 4) H 3 0.00001 2.19004 28. RY*( 1) H 4 0.00041 0.86890 29. RY*( 2) H 4 0.00001 2.18993 30. RY*( 3) H 4 0.00001 2.18998 31. RY*( 4) H 4 0.00001 2.19004 32. RY*( 1) H 5 0.00041 0.86890 33. RY*( 2) H 5 0.00001 2.18993 34. RY*( 3) H 5 0.00001 2.18998 35. RY*( 4) H 5 0.00001 2.19004 36. BD*( 1)Si 1 - H 2 0.01651 0.15582 37. BD*( 1)Si 1 - H 3 0.01651 0.15582 38. BD*( 1)Si 1 - H 4 0.01651 0.15582 39. BD*( 1)Si 1 - H 5 0.01651 0.15582 ------------------------------- Total Lewis 17.93221 ( 99.6234%) Valence non-Lewis 0.06605 ( 0.3670%) Rydberg non-Lewis 0.00173 ( 0.0096%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 -0.010853627 0.030699882 -0.000000006 3 1 -0.010854183 -0.015349746 -0.026586763 4 1 -0.010854192 -0.015349739 0.026586764 5 1 0.032562002 -0.000000397 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.032562002 RMS 0.016814946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032562002 RMS 0.017405122 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 0.13133 R2 0.00000 0.13133 R3 0.00000 0.00000 0.13133 R4 0.00000 0.00000 0.00000 0.13133 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 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.13133 0.13133 Eigenvalues --- 0.13133 0.13133 0.16000 0.16000 RFO step: Lambda=-2.68182751D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02356 -0.03256 0.00000 -0.15000 -0.15000 2.87356 R2 3.02356 -0.03256 0.00000 -0.15000 -0.15000 2.87356 R3 3.02356 -0.03256 0.00000 -0.15000 -0.15000 2.87356 R4 3.02356 -0.03256 0.00000 -0.15000 -0.15000 2.87356 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.032562 0.000450 NO RMS Force 0.017405 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.362756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.331754 -0.142180 0.000000 2 1 0 0.175103 -1.575844 0.000000 3 1 0 0.175129 0.574643 1.241584 4 1 0 0.175130 0.574642 -1.241584 5 1 0 -1.852377 -0.142162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.520623 0.000000 3 H 1.520623 2.483168 0.000000 4 H 1.520623 2.483168 2.483168 0.000000 5 H 1.520623 2.483168 2.483168 2.483168 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.877932 0.877932 0.877932 3 1 0 -0.877932 -0.877932 0.877932 4 1 0 -0.877932 0.877932 -0.877932 5 1 0 0.877932 -0.877932 -0.877932 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3242360 81.3242360 81.3242360 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.7666442965 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.78D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mb7718\Desktop\First year lab\Mahima_SiH4Opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500000 -0.500000 -0.500000 -0.500000 Ang=-120.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) 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=1194304. 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) = -291.886361147 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 -0.004001612 0.011318706 -0.000000002 3 1 -0.004001817 -0.005659281 -0.009802244 4 1 -0.004001820 -0.005659278 0.009802244 5 1 0.012005248 -0.000000146 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.012005248 RMS 0.006199484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012005248 RMS 0.006417075 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.38D-02 DEPred=-1.36D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13276 R2 0.00143 0.13276 R3 0.00143 0.00143 0.13276 R4 0.00143 0.00143 0.00143 0.13276 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 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.13133 0.13133 Eigenvalues --- 0.13133 0.13705 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.45460. Iteration 1 RMS(Cart)= 0.03644932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.29D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87356 -0.01201 -0.06819 0.00000 -0.06819 2.80537 R2 2.87356 -0.01201 -0.06819 0.00000 -0.06819 2.80537 R3 2.87356 -0.01201 -0.06819 0.00000 -0.06819 2.80537 R4 2.87356 -0.01201 -0.06819 0.00000 -0.06819 2.80537 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.012005 0.000450 NO RMS Force 0.006417 0.000300 NO Maximum Displacement 0.068190 0.001800 NO RMS Displacement 0.036449 0.001200 NO Predicted change in Energy=-2.000071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.331754 -0.142180 0.000000 2 1 0 0.163076 -1.541823 0.000000 3 1 0 0.163101 0.557632 1.212121 4 1 0 0.163101 0.557632 -1.212121 5 1 0 -1.816292 -0.142162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484539 0.000000 3 H 1.484539 2.424241 0.000000 4 H 1.484539 2.424241 2.424241 0.000000 5 H 1.484539 2.424241 2.424241 2.424241 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857099 0.857099 0.857099 3 1 0 -0.857099 -0.857099 0.857099 4 1 0 -0.857099 0.857099 -0.857099 5 1 0 0.857099 -0.857099 -0.857099 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3257969 85.3257969 85.3257969 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2714210822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.77D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mb7718\Desktop\First year lab\Mahima_SiH4Opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) 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=1194304. 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) = -291.888027467 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 0.000037749 -0.000106774 0.000000000 3 1 0.000037751 0.000053386 0.000092468 4 1 0.000037751 0.000053386 -0.000092468 5 1 -0.000113250 0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113250 RMS 0.000058482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113250 RMS 0.000060535 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-03 DEPred=-2.00D-03 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0914D-01 Trust test= 8.33D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14292 R2 0.01160 0.14292 R3 0.01160 0.01160 0.14292 R4 0.01160 0.01160 0.01160 0.14292 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 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.13133 0.13133 Eigenvalues --- 0.13133 0.16000 0.16000 0.17772 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.00864. Iteration 1 RMS(Cart)= 0.00031507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.67D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80537 0.00011 0.00059 0.00000 0.00059 2.80596 R2 2.80537 0.00011 0.00059 0.00000 0.00059 2.80596 R3 2.80537 0.00011 0.00059 0.00000 0.00059 2.80596 R4 2.80537 0.00011 0.00059 0.00000 0.00059 2.80596 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.435261D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4845 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4845 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4845 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4845 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.331754 -0.142180 0.000000 2 1 0 0.163076 -1.541823 0.000000 3 1 0 0.163101 0.557632 1.212121 4 1 0 0.163101 0.557632 -1.212121 5 1 0 -1.816292 -0.142162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484539 0.000000 3 H 1.484539 2.424241 0.000000 4 H 1.484539 2.424241 2.424241 0.000000 5 H 1.484539 2.424241 2.424241 2.424241 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857099 0.857099 0.857099 3 1 0 -0.857099 -0.857099 0.857099 4 1 0 -0.857099 0.857099 -0.857099 5 1 0 0.857099 -0.857099 -0.857099 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3257969 85.3257969 85.3257969 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12586 -5.28049 -3.63851 -3.63851 -3.63851 Alpha occ. eigenvalues -- -0.54731 -0.35186 -0.35186 -0.35186 Alpha virt. eigenvalues -- 0.05056 0.05056 0.05056 0.12300 0.22049 Alpha virt. eigenvalues -- 0.23398 0.23398 0.23398 0.55589 0.55589 Alpha virt. eigenvalues -- 0.65900 0.65900 0.65900 0.97421 1.12865 Alpha virt. eigenvalues -- 1.12865 1.12865 1.97744 1.97744 1.97744 Alpha virt. eigenvalues -- 2.17586 2.17586 2.17586 2.23223 2.23223 Alpha virt. eigenvalues -- 2.42840 2.76572 2.76572 2.76572 3.04482 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12586 -5.28049 -3.63851 -3.63851 -3.63851 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99148 0.00000 4 2PY 0.00000 0.00000 0.99148 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99148 6 3S -0.02764 0.07828 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03152 0.00000 8 3PY 0.00000 0.00000 0.03152 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03152 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00789 0.00000 12 4PY 0.00000 0.00000 -0.00789 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00789 14 5XX 0.00972 -0.01932 0.00000 0.00000 0.00000 15 5YY 0.00972 -0.01932 0.00000 0.00000 0.00000 16 5ZZ 0.00972 -0.01932 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00095 18 5XZ 0.00000 0.00000 0.00095 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00095 0.00000 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00028 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 23 3PY 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 24 3PZ 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 25 3 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 26 2S 0.00002 0.00028 0.00047 0.00047 -0.00047 27 3PX -0.00009 0.00022 -0.00007 -0.00043 0.00007 28 3PY -0.00009 0.00022 -0.00043 -0.00007 0.00007 29 3PZ 0.00009 -0.00022 0.00007 0.00007 -0.00043 30 4 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 31 2S 0.00002 0.00028 -0.00047 0.00047 0.00047 32 3PX -0.00009 0.00022 0.00007 -0.00043 -0.00007 33 3PY 0.00009 -0.00022 -0.00043 0.00007 0.00007 34 3PZ -0.00009 0.00022 0.00007 -0.00007 -0.00043 35 5 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 36 2S 0.00002 0.00028 0.00047 -0.00047 0.00047 37 3PX 0.00009 -0.00022 0.00007 -0.00043 0.00007 38 3PY -0.00009 0.00022 -0.00043 0.00007 -0.00007 39 3PZ -0.00009 0.00022 -0.00007 0.00007 -0.00043 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54731 -0.35186 -0.35186 -0.35186 0.05056 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27508 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.16971 -0.09871 4 2PY 0.00000 -0.16971 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16971 0.00000 0.00000 6 3S 0.58222 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.40052 0.30895 8 3PY 0.00000 0.40052 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.40052 0.00000 0.00000 10 4S 0.13905 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.09049 1.32324 12 4PY 0.00000 0.09049 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.09049 0.00000 0.00000 14 5XX -0.01271 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01271 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01271 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.07456 0.00000 0.00000 18 5XZ 0.00000 0.07456 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07456 -0.14213 20 2 H 1S 0.12835 0.17279 0.17279 0.17279 -0.08966 21 2S 0.08858 0.19098 0.19098 0.19098 -0.65478 22 3PX -0.00647 -0.00463 -0.00463 -0.00112 0.01247 23 3PY -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 24 3PZ -0.00647 -0.00463 -0.00112 -0.00463 -0.00561 25 3 H 1S 0.12835 -0.17279 0.17279 -0.17279 0.08966 26 2S 0.08858 -0.19098 0.19098 -0.19098 0.65478 27 3PX 0.00647 -0.00463 0.00463 -0.00112 0.01247 28 3PY 0.00647 -0.00112 0.00463 -0.00463 -0.00561 29 3PZ -0.00647 0.00463 -0.00112 0.00463 0.00561 30 4 H 1S 0.12835 0.17279 -0.17279 -0.17279 0.08966 31 2S 0.08858 0.19098 -0.19098 -0.19098 0.65478 32 3PX 0.00647 0.00463 -0.00463 -0.00112 0.01247 33 3PY -0.00647 -0.00112 0.00463 0.00463 0.00561 34 3PZ 0.00647 0.00463 -0.00112 -0.00463 -0.00561 35 5 H 1S 0.12835 -0.17279 -0.17279 0.17279 -0.08966 36 2S 0.08858 -0.19098 -0.19098 0.19098 -0.65478 37 3PX -0.00647 0.00463 0.00463 -0.00112 0.01247 38 3PY 0.00647 -0.00112 -0.00463 0.00463 0.00561 39 3PZ 0.00647 -0.00463 -0.00112 0.00463 0.00561 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (A1)--V (T2)--V Eigenvalues -- 0.05056 0.05056 0.12300 0.22049 0.23398 1 1 Si 1S 0.00000 0.00000 0.07483 -0.01730 0.00000 2 2S 0.00000 0.00000 -0.18507 -0.12350 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.09871 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.09871 0.00000 0.00000 -0.28917 6 3S 0.00000 0.00000 1.60077 -1.06138 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.30895 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.30895 0.00000 0.00000 1.29286 10 4S 0.00000 0.00000 -0.09667 3.88931 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.32324 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.32324 0.00000 0.00000 -0.98140 14 5XX 0.00000 0.00000 -0.03703 0.05293 0.00000 15 5YY 0.00000 0.00000 -0.03703 0.05293 0.00000 16 5ZZ 0.00000 0.00000 -0.03703 0.05293 0.00000 17 5XY 0.00000 -0.14213 0.00000 0.00000 -0.00925 18 5XZ -0.14213 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.08966 -0.08966 -0.08774 -0.14424 0.01627 21 2S -0.65478 -0.65478 -0.51106 -1.07942 -0.17370 22 3PX -0.00561 -0.00561 -0.00879 0.00646 -0.01177 23 3PY 0.01247 -0.00561 -0.00879 0.00646 -0.01177 24 3PZ -0.00561 0.01247 -0.00879 0.00646 -0.00172 25 3 H 1S 0.08966 -0.08966 -0.08774 -0.14424 0.01627 26 2S 0.65478 -0.65478 -0.51106 -1.07942 -0.17370 27 3PX -0.00561 0.00561 0.00879 -0.00646 0.01177 28 3PY 0.01247 0.00561 0.00879 -0.00646 0.01177 29 3PZ 0.00561 0.01247 -0.00879 0.00646 -0.00172 30 4 H 1S -0.08966 0.08966 -0.08774 -0.14424 -0.01627 31 2S -0.65478 0.65478 -0.51106 -1.07942 0.17370 32 3PX 0.00561 -0.00561 0.00879 -0.00646 -0.01177 33 3PY 0.01247 0.00561 -0.00879 0.00646 0.01177 34 3PZ 0.00561 0.01247 0.00879 -0.00646 -0.00172 35 5 H 1S 0.08966 0.08966 -0.08774 -0.14424 -0.01627 36 2S 0.65478 0.65478 -0.51106 -1.07942 0.17370 37 3PX 0.00561 0.00561 -0.00879 0.00646 0.01177 38 3PY 0.01247 -0.00561 0.00879 -0.00646 -0.01177 39 3PZ -0.00561 0.01247 0.00879 -0.00646 -0.00172 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23398 0.23398 0.55589 0.55589 0.65900 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 -0.28917 0.00000 0.00000 0.00000 4 2PY -0.28917 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.03512 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 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0.00002 -0.00074 28 3PY -0.00172 -0.01177 0.02593 0.04488 -0.00074 29 3PZ 0.01177 0.01177 -0.02590 0.04489 -0.02408 30 4 H 1S 0.01627 -0.01627 0.00000 0.00000 -0.25360 31 2S -0.17370 0.17370 0.00000 0.00000 0.87450 32 3PX 0.01177 -0.00172 -0.05183 0.00002 0.00074 33 3PY -0.00172 0.01177 -0.02593 -0.04488 -0.00074 34 3PZ 0.01177 -0.01177 0.02590 -0.04489 -0.02408 35 5 H 1S -0.01627 0.01627 0.00000 0.00000 -0.25360 36 2S 0.17370 -0.17370 0.00000 0.00000 0.87450 37 3PX 0.01177 -0.00172 0.05183 -0.00002 -0.00074 38 3PY -0.00172 0.01177 0.02593 0.04488 0.00074 39 3PZ -0.01177 0.01177 0.02590 -0.04489 -0.02408 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65900 0.65900 0.97421 1.12865 1.12865 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08260 0.00000 0.00000 3 2PX 0.03512 0.00000 0.00000 0.10306 0.00000 4 2PY 0.00000 0.03512 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10306 6 3S 0.00000 0.00000 -0.66945 0.00000 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0.05005 -0.01242 28 3PY 0.00074 -0.02408 0.01371 0.01242 -0.01242 29 3PZ -0.00074 -0.00074 -0.01371 -0.01242 0.05005 30 4 H 1S -0.25360 0.25360 0.69727 -0.66846 -0.66846 31 2S 0.87450 -0.87450 -1.49283 0.59963 0.59963 32 3PX -0.02408 -0.00074 0.01371 0.05005 0.01242 33 3PY -0.00074 -0.02408 -0.01371 -0.01242 -0.01242 34 3PZ 0.00074 -0.00074 0.01371 0.01242 0.05005 35 5 H 1S 0.25360 -0.25360 0.69727 0.66846 -0.66846 36 2S -0.87450 0.87450 -1.49283 -0.59963 0.59963 37 3PX -0.02408 -0.00074 -0.01371 0.05005 -0.01242 38 3PY -0.00074 -0.02408 0.01371 -0.01242 0.01242 39 3PZ -0.00074 0.00074 0.01371 -0.01242 0.05005 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12865 1.97744 1.97744 1.97744 2.17586 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 0.03580 4 2PY 0.10306 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 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0.10319 -0.15295 -0.15295 0.15295 0.02462 27 3PX 0.00757 -0.00092 -0.00372 0.00372 0.00179 28 3PY 0.00757 -0.00372 -0.00092 0.00372 0.00179 29 3PZ -0.00757 0.00372 0.00372 -0.00092 -0.00179 30 4 H 1S 0.14934 -0.13839 0.13839 -0.13839 0.03572 31 2S 0.10319 -0.15295 0.15295 -0.15295 0.02462 32 3PX 0.00757 -0.00092 0.00372 -0.00372 0.00179 33 3PY -0.00757 0.00372 -0.00092 0.00372 -0.00179 34 3PZ 0.00757 -0.00372 0.00372 -0.00092 0.00179 35 5 H 1S 0.14934 0.13839 -0.13839 -0.13839 0.03572 36 2S 0.10319 0.15295 -0.15295 -0.15295 0.02462 37 3PX -0.00757 -0.00092 0.00372 0.00372 -0.00179 38 3PY 0.00757 0.00372 -0.00092 -0.00372 0.00179 39 3PZ 0.00757 0.00372 -0.00372 -0.00092 0.00179 11 12 13 14 15 11 4PX 0.01650 12 4PY 0.00000 0.01650 13 4PZ 0.00000 0.00000 0.01650 14 5XX 0.00000 0.00000 0.00000 0.00126 15 5YY 0.00000 0.00000 0.00000 0.00126 0.00126 16 5ZZ 0.00000 0.00000 0.00000 0.00126 0.00126 17 5XY 0.00000 0.00000 0.01348 0.00000 0.00000 18 5XZ 0.00000 0.01348 0.00000 0.00000 0.00000 19 5YZ 0.01348 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03128 0.03128 0.03128 -0.00323 -0.00323 21 2S 0.03457 0.03457 0.03457 -0.00226 -0.00226 22 3PX -0.00020 -0.00084 -0.00084 0.00017 0.00017 23 3PY -0.00084 -0.00020 -0.00084 0.00017 0.00017 24 3PZ -0.00084 -0.00084 -0.00020 0.00017 0.00017 25 3 H 1S -0.03128 -0.03128 0.03128 -0.00323 -0.00323 26 2S -0.03457 -0.03457 0.03457 -0.00226 -0.00226 27 3PX -0.00020 -0.00084 0.00084 -0.00017 -0.00017 28 3PY -0.00084 -0.00020 0.00084 -0.00017 -0.00017 29 3PZ 0.00084 0.00084 -0.00020 0.00017 0.00017 30 4 H 1S -0.03128 0.03128 -0.03128 -0.00323 -0.00323 31 2S -0.03457 0.03457 -0.03457 -0.00226 -0.00226 32 3PX -0.00020 0.00084 -0.00084 -0.00017 -0.00017 33 3PY 0.00084 -0.00020 0.00084 0.00017 0.00017 34 3PZ -0.00084 0.00084 -0.00020 -0.00017 -0.00017 35 5 H 1S 0.03128 -0.03128 -0.03128 -0.00323 -0.00323 36 2S 0.03457 -0.03457 -0.03457 -0.00226 -0.00226 37 3PX -0.00020 0.00084 0.00084 0.00017 0.00017 38 3PY 0.00084 -0.00020 -0.00084 -0.00017 -0.00017 39 3PZ 0.00084 -0.00084 -0.00020 -0.00017 -0.00017 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00323 0.02577 0.02577 0.02577 0.21209 21 2S -0.00226 0.02848 0.02848 0.02848 0.22073 22 3PX 0.00017 -0.00069 -0.00069 -0.00017 -0.00525 23 3PY 0.00017 -0.00069 -0.00017 -0.00069 -0.00525 24 3PZ 0.00017 -0.00017 -0.00069 -0.00069 -0.00525 25 3 H 1S -0.00323 0.02577 -0.02577 -0.02577 -0.02677 26 2S -0.00226 0.02848 -0.02848 -0.02848 -0.04326 27 3PX -0.00017 0.00069 -0.00069 -0.00017 0.00127 28 3PY -0.00017 0.00069 -0.00017 -0.00069 0.00127 29 3PZ 0.00017 -0.00017 0.00069 0.00069 0.00116 30 4 H 1S -0.00323 -0.02577 0.02577 -0.02577 -0.02677 31 2S -0.00226 -0.02848 0.02848 -0.02848 -0.04326 32 3PX -0.00017 -0.00069 0.00069 -0.00017 0.00127 33 3PY 0.00017 0.00069 -0.00017 0.00069 0.00116 34 3PZ -0.00017 -0.00017 0.00069 -0.00069 0.00127 35 5 H 1S -0.00323 -0.02577 -0.02577 0.02577 -0.02677 36 2S -0.00226 -0.02848 -0.02848 0.02848 -0.04326 37 3PX 0.00017 0.00069 0.00069 -0.00017 0.00116 38 3PY -0.00017 -0.00069 -0.00017 0.00069 0.00127 39 3PZ -0.00017 -0.00017 -0.00069 0.00069 0.00127 21 22 23 24 25 21 2S 0.23453 22 3PX -0.00511 0.00017 23 3PY -0.00511 0.00015 0.00017 24 3PZ -0.00511 0.00015 0.00015 0.00017 25 3 H 1S -0.04326 -0.00127 -0.00127 0.00116 0.21209 26 2S -0.05725 -0.00072 -0.00072 0.00197 0.22073 27 3PX 0.00072 -0.00008 -0.00011 -0.00004 0.00525 28 3PY 0.00072 -0.00011 -0.00008 -0.00004 0.00525 29 3PZ 0.00197 0.00004 0.00004 0.00000 -0.00525 30 4 H 1S -0.04326 -0.00127 0.00116 -0.00127 -0.02677 31 2S -0.05725 -0.00072 0.00197 -0.00072 -0.04326 32 3PX 0.00072 -0.00008 -0.00004 -0.00011 -0.00116 33 3PY 0.00197 0.00004 0.00000 0.00004 -0.00127 34 3PZ 0.00072 -0.00011 -0.00004 -0.00008 0.00127 35 5 H 1S -0.04326 0.00116 -0.00127 -0.00127 -0.02677 36 2S -0.05725 0.00197 -0.00072 -0.00072 -0.04326 37 3PX 0.00197 0.00000 0.00004 0.00004 -0.00127 38 3PY 0.00072 -0.00004 -0.00008 -0.00011 -0.00116 39 3PZ 0.00072 -0.00004 -0.00011 -0.00008 0.00127 26 27 28 29 30 26 2S 0.23453 27 3PX 0.00511 0.00017 28 3PY 0.00511 0.00015 0.00017 29 3PZ -0.00511 -0.00015 -0.00015 0.00017 30 4 H 1S -0.04326 -0.00116 0.00127 -0.00127 0.21209 31 2S -0.05725 -0.00197 0.00072 -0.00072 0.22073 32 3PX -0.00197 0.00000 0.00004 -0.00004 0.00525 33 3PY -0.00072 -0.00004 -0.00008 0.00011 -0.00525 34 3PZ 0.00072 0.00004 0.00011 -0.00008 0.00525 35 5 H 1S -0.04326 0.00127 -0.00116 -0.00127 -0.02677 36 2S -0.05725 0.00072 -0.00197 -0.00072 -0.04326 37 3PX -0.00072 -0.00008 -0.00004 0.00011 -0.00127 38 3PY -0.00197 0.00004 0.00000 -0.00004 0.00127 39 3PZ 0.00072 0.00011 0.00004 -0.00008 -0.00116 31 32 33 34 35 31 2S 0.23453 32 3PX 0.00511 0.00017 33 3PY -0.00511 -0.00015 0.00017 34 3PZ 0.00511 0.00015 -0.00015 0.00017 35 5 H 1S -0.04326 0.00127 -0.00127 -0.00116 0.21209 36 2S -0.05725 0.00072 -0.00072 -0.00197 0.22073 37 3PX -0.00072 -0.00008 0.00011 -0.00004 -0.00525 38 3PY 0.00072 0.00011 -0.00008 0.00004 0.00525 39 3PZ -0.00197 0.00004 -0.00004 0.00000 0.00525 36 37 38 39 36 2S 0.23453 37 3PX -0.00511 0.00017 38 3PY 0.00511 -0.00015 0.00017 39 3PZ 0.00511 -0.00015 0.00015 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14013 2.24628 3 2PX 0.00000 0.00000 2.02365 4 2PY 0.00000 0.00000 0.00000 2.02365 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02365 6 3S -0.00011 -0.04528 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02057 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02057 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02057 10 4S 0.00100 -0.02673 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 -0.00120 -0.00079 -0.00079 -0.00079 21 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 22 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 23 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 24 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 25 3 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 26 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 27 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 28 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 29 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 30 4 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 31 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 32 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 33 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 34 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 35 5 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 36 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 37 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 38 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 39 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 6 7 8 9 10 6 3S 0.69176 7 3PX 0.00000 0.32283 8 3PY 0.00000 0.00000 0.32283 9 3PZ 0.00000 0.00000 0.00000 0.32283 10 4S 0.13367 0.00000 0.00000 0.00000 0.03926 11 4PX 0.00000 0.04753 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04753 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04753 0.00000 14 5XX -0.01348 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01348 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01348 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 21 2S 0.05010 0.04269 0.04269 0.04269 0.01478 22 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 23 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 24 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 25 3 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 26 2S 0.05010 0.04269 0.04269 0.04269 0.01478 27 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 28 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 29 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 30 4 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 31 2S 0.05010 0.04269 0.04269 0.04269 0.01478 32 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 33 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 34 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 35 5 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 36 2S 0.05010 0.04269 0.04269 0.04269 0.01478 37 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 38 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 39 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 11 12 13 14 15 11 4PX 0.01650 12 4PY 0.00000 0.01650 13 4PZ 0.00000 0.00000 0.01650 14 5XX 0.00000 0.00000 0.00000 0.00126 15 5YY 0.00000 0.00000 0.00000 0.00042 0.00126 16 5ZZ 0.00000 0.00000 0.00000 0.00042 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 0.00650 0.00650 0.00650 -0.00050 -0.00050 21 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 22 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 23 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 24 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 25 3 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 26 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 27 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 28 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 29 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 30 4 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 31 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 32 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 33 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 34 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 35 5 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 36 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 37 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 38 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 39 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00050 0.00476 0.00476 0.00476 0.21209 21 2S -0.00076 0.00304 0.00304 0.00304 0.14531 22 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 23 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 24 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 25 3 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 26 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 27 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 28 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 29 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 30 4 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 31 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 32 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 33 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 34 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 35 5 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 36 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 37 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 38 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 39 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 21 22 23 24 25 21 2S 0.23453 22 3PX 0.00000 0.00017 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 26 2S -0.01054 0.00002 0.00002 0.00000 0.14531 27 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 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 -0.01054 0.00000 0.00002 0.00002 -0.00182 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23453 27 3PX 0.00000 0.00017 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 31 2S -0.01054 0.00000 0.00002 0.00002 0.14531 32 3PX 0.00000 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 -0.01054 0.00002 0.00000 0.00002 -0.00182 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23453 32 3PX 0.00000 0.00017 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00017 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 36 2S -0.01054 0.00002 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23453 37 3PX 0.00000 0.00017 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00017 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 1.07711 7 3PX 0.64101 8 3PY 0.64101 9 3PZ 0.64101 10 4S 0.23883 11 4PX 0.13757 12 4PY 0.13757 13 4PZ 0.13757 14 5XX -0.02328 15 5YY -0.02328 16 5ZZ -0.02328 17 5XY 0.04282 18 5XZ 0.04282 19 5YZ 0.04282 20 2 H 1S 0.50977 21 2S 0.56859 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50977 26 2S 0.56859 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50977 31 2S 0.56859 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50977 36 2S 0.56859 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109294 0.388662 0.388662 0.388662 0.388662 2 H 0.388662 0.737749 -0.014132 -0.014132 -0.014132 3 H 0.388662 -0.014132 0.737749 -0.014132 -0.014132 4 H 0.388662 -0.014132 -0.014132 0.737749 -0.014132 5 H 0.388662 -0.014132 -0.014132 -0.014132 0.737749 Mulliken charges: 1 1 Si 0.336057 2 H -0.084014 3 H -0.084014 4 H -0.084014 5 H -0.084014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3441 YY= -16.3441 ZZ= -16.3441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.9080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6993 YYYY= -40.6993 ZZZZ= -40.6993 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3880 XXZZ= -13.3880 YYZZ= -13.3880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127142108220D+01 E-N=-7.364056386242D+02 KE= 2.908050911631D+02 Symmetry A KE= 2.128018979062D+02 Symmetry B1 KE= 2.600106441897D+01 Symmetry B2 KE= 2.600106441897D+01 Symmetry B3 KE= 2.600106441897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125858 92.107452 2 (A1)--O -5.280489 13.113522 3 (T2)--O -3.638513 12.146383 4 (T2)--O -3.638513 12.146383 5 (T2)--O -3.638513 12.146383 6 (A1)--O -0.547310 1.179975 7 (T2)--O -0.351864 0.854150 8 (T2)--O -0.351864 0.854150 9 (T2)--O -0.351864 0.854150 10 (T2)--V 0.050564 0.582988 11 (T2)--V 0.050564 0.582988 12 (T2)--V 0.050564 0.582988 13 (A1)--V 0.123004 1.742176 14 (A1)--V 0.220491 0.580669 15 (T2)--V 0.233979 1.592157 16 (T2)--V 0.233979 1.592157 17 (T2)--V 0.233979 1.592157 18 (E)--V 0.555890 1.530210 19 (E)--V 0.555890 1.530210 20 (T2)--V 0.659004 1.490479 21 (T2)--V 0.659004 1.490479 22 (T2)--V 0.659004 1.490479 23 (A1)--V 0.974208 2.240170 24 (T2)--V 1.128646 2.545649 25 (T2)--V 1.128646 2.545649 26 (T2)--V 1.128646 2.545649 27 (T1)--V 1.977440 2.751423 28 (T1)--V 1.977440 2.751423 29 (T1)--V 1.977440 2.751423 30 (T2)--V 2.175859 2.976237 31 (T2)--V 2.175859 2.976237 32 (T2)--V 2.175859 2.976237 33 (E)--V 2.232234 3.049013 34 (E)--V 2.232234 3.049013 35 (A1)--V 2.428395 4.147534 36 (T2)--V 2.765717 3.905986 37 (T2)--V 2.765717 3.905986 38 (T2)--V 2.765717 3.905986 39 (A1)--V 3.044815 7.894386 Total kinetic energy from orbitals= 2.908050911631D+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: SiH4Opt 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 -65.46321 2 Si 1 S Cor( 2S) 1.99926 -5.81476 3 Si 1 S Val( 3S) 1.07702 -0.25821 4 Si 1 S Ryd( 4S) 0.00000 0.24251 5 Si 1 S Ryd( 5S) 0.00000 2.95266 6 Si 1 px Cor( 2p) 1.99994 -3.63230 7 Si 1 px Val( 3p) 0.75347 -0.01438 8 Si 1 px Ryd( 4p) 0.00000 0.20089 9 Si 1 py Cor( 2p) 1.99994 -3.63230 10 Si 1 py Val( 3p) 0.75347 -0.01438 11 Si 1 py Ryd( 4p) 0.00000 0.20089 12 Si 1 pz Cor( 2p) 1.99994 -3.63230 13 Si 1 pz Val( 3p) 0.75347 -0.01438 14 Si 1 pz Ryd( 4p) 0.00000 0.20089 15 Si 1 dxy Ryd( 3d) 0.01132 0.80667 16 Si 1 dxz Ryd( 3d) 0.01132 0.80667 17 Si 1 dyz Ryd( 3d) 0.01132 0.80667 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.58083 19 Si 1 dz2 Ryd( 3d) 0.00000 0.58083 20 H 2 S Val( 1S) 1.15667 -0.14563 21 H 2 S Ryd( 2S) 0.00037 0.86672 22 H 2 px Ryd( 2p) 0.00012 2.30236 23 H 2 py Ryd( 2p) 0.00012 2.30236 24 H 2 pz Ryd( 2p) 0.00012 2.30236 25 H 3 S Val( 1S) 1.15667 -0.14563 26 H 3 S Ryd( 2S) 0.00037 0.86672 27 H 3 px Ryd( 2p) 0.00012 2.30236 28 H 3 py Ryd( 2p) 0.00012 2.30236 29 H 3 pz Ryd( 2p) 0.00012 2.30236 30 H 4 S Val( 1S) 1.15667 -0.14563 31 H 4 S Ryd( 2S) 0.00037 0.86672 32 H 4 px Ryd( 2p) 0.00012 2.30236 33 H 4 py Ryd( 2p) 0.00012 2.30236 34 H 4 pz Ryd( 2p) 0.00012 2.30236 35 H 5 S Val( 1S) 1.15667 -0.14563 36 H 5 S Ryd( 2S) 0.00037 0.86672 37 H 5 px Ryd( 2p) 0.00012 2.30236 38 H 5 py Ryd( 2p) 0.00012 2.30236 39 H 5 pz Ryd( 2p) 0.00012 2.30236 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62956 9.99907 3.33743 0.03395 13.37044 H 2 -0.15739 0.00000 1.15667 0.00072 1.15739 H 3 -0.15739 0.00000 1.15667 0.00072 1.15739 H 4 -0.15739 0.00000 1.15667 0.00072 1.15739 H 5 -0.15739 0.00000 1.15667 0.00072 1.15739 ======================================================================= * Total * 0.00000 9.99907 7.96409 0.03684 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96409 ( 99.5512% of 8) Natural Minimal Basis 17.96316 ( 99.7954% of 18) Natural Rydberg Basis 0.03684 ( 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 17.96112 0.03888 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96205 ( 99.526% of 8) ================== ============================ Total Lewis 17.96112 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03701 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03888 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99051) BD ( 1)Si 1 - H 2 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 2. (1.99051) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 3. (1.99051) BD ( 1)Si 1 - H 4 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 4. (1.99051) BD ( 1)Si 1 - H 5 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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%)d66.64( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.64( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.64( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00040) RY*( 1) H 2 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 -0.1461 -0.1461 -0.1461 21. (0.00002) RY*( 2) H 2 s( 2.24%)p43.62( 97.76%) 22. (0.00002) RY*( 3) H 2 s( 2.14%)p45.72( 97.86%) 23. (0.00002) RY*( 4) H 2 s( 2.05%)p47.83( 97.95%) 24. (0.00040) RY*( 1) H 3 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 0.1461 0.1461 -0.1461 25. (0.00002) RY*( 2) H 3 s( 2.24%)p43.62( 97.76%) 26. (0.00002) RY*( 3) H 3 s( 2.14%)p45.72( 97.86%) 27. (0.00002) RY*( 4) H 3 s( 2.05%)p47.83( 97.95%) 28. (0.00040) RY*( 1) H 4 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 0.1461 -0.1461 0.1461 29. (0.00002) RY*( 2) H 4 s( 2.24%)p43.62( 97.76%) 30. (0.00002) RY*( 3) H 4 s( 2.14%)p45.72( 97.86%) 31. (0.00002) RY*( 4) H 4 s( 2.05%)p47.83( 97.95%) 32. (0.00040) RY*( 1) H 5 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 -0.1461 0.1461 0.1461 33. (0.00002) RY*( 2) H 5 s( 2.24%)p43.62( 97.76%) 34. (0.00002) RY*( 3) H 5 s( 2.14%)p45.72( 97.86%) 35. (0.00002) RY*( 4) H 5 s( 2.05%)p47.83( 97.95%) 36. (0.00925) BD*( 1)Si 1 - H 2 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 37. (0.00925) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 38. (0.00925) BD*( 1)Si 1 - H 4 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 39. (0.00925) BD*( 1)Si 1 - H 5 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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 1.76 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.76 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.76 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.76 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 1.76 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.76 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 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.76 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 1.99051 -0.43325 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99051 -0.43325 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99051 -0.43325 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99051 -0.43325 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46321 6. CR ( 2)Si 1 1.99926 -5.81449 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63230 8. CR ( 4)Si 1 1.99994 -3.63230 9. CR ( 5)Si 1 1.99994 -3.63230 10. RY*( 1)Si 1 0.00000 0.24251 11. RY*( 2)Si 1 0.00000 2.95266 12. RY*( 3)Si 1 0.00000 0.20089 13. RY*( 4)Si 1 0.00000 0.20089 14. RY*( 5)Si 1 0.00000 0.20089 15. RY*( 6)Si 1 0.00001 0.78000 16. RY*( 7)Si 1 0.00001 0.78000 17. RY*( 8)Si 1 0.00001 0.78000 18. RY*( 9)Si 1 0.00000 0.58083 19. RY*( 10)Si 1 0.00000 0.58083 20. RY*( 1) H 2 0.00040 0.98672 21. RY*( 2) H 2 0.00002 2.26897 22. RY*( 3) H 2 0.00002 2.26166 23. RY*( 4) H 2 0.00002 2.25498 24. RY*( 1) H 3 0.00040 0.98672 25. RY*( 2) H 3 0.00002 2.26897 26. RY*( 3) H 3 0.00002 2.26166 27. RY*( 4) H 3 0.00002 2.25498 28. RY*( 1) H 4 0.00040 0.98672 29. RY*( 2) H 4 0.00002 2.26897 30. RY*( 3) H 4 0.00002 2.26166 31. RY*( 4) H 4 0.00002 2.25498 32. RY*( 1) H 5 0.00040 0.98672 33. RY*( 2) H 5 0.00002 2.26897 34. RY*( 3) H 5 0.00002 2.26166 35. RY*( 4) H 5 0.00002 2.25498 36. BD*( 1)Si 1 - H 2 0.00925 0.23369 37. BD*( 1)Si 1 - H 3 0.00925 0.23369 38. BD*( 1)Si 1 - H 4 0.00925 0.23369 39. BD*( 1)Si 1 - H 5 0.00925 0.23369 ------------------------------- Total Lewis 17.96112 ( 99.7840%) Valence non-Lewis 0.03701 ( 0.2056%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-017|FOpt|RB3LYP|6-31G(d,p)|H4Si1|MB7718 |25-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||SiH4Opt||0,1|Si,-0.3317535606,-0.14218 01272,0.|H,0.1630755719,-1.5418225374,0.0000002618|H,0.163100959,0.557 6321904,1.2121206505|H,0.1631013509,0.5576318754,-1.2121206723|H,-1.81 6292124,-0.1421620373,-0.00000024||Version=EM64W-G09RevD.01|State=1-A1 |HF=-291.8880275|RMSD=1.577e-009|RMSF=5.848e-005|Dipole=0.,0.,0.|Quadr upole=0.,0.,0.,0.,0.,0.|PG=TD [O(Si1),4C3(H1)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 13:55:37 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: "\\icnas1.cc.ic.ac.uk\mb7718\Desktop\First year lab\Mahima_SiH4Opt_pop.chk" ------- SiH4Opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-0.3317535606,-0.1421801272,0. H,0,0.1630755719,-1.5418225374,0.0000002618 H,0,0.163100959,0.5576321904,1.2121206505 H,0,0.1631013509,0.5576318754,-1.2121206723 H,0,-1.816292124,-0.1421620373,-0.00000024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4845 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4845 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4845 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4845 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.331754 -0.142180 0.000000 2 1 0 0.163076 -1.541823 0.000000 3 1 0 0.163101 0.557632 1.212121 4 1 0 0.163101 0.557632 -1.212121 5 1 0 -1.816292 -0.142162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484539 0.000000 3 H 1.484539 2.424241 0.000000 4 H 1.484539 2.424241 2.424241 0.000000 5 H 1.484539 2.424241 2.424241 2.424241 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857099 0.857099 0.857099 3 1 0 -0.857099 -0.857099 0.857099 4 1 0 -0.857099 0.857099 -0.857099 5 1 0 0.857099 -0.857099 -0.857099 --------------------------------------------------------------------- Rotational constants (GHZ): 85.3257969 85.3257969 85.3257969 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2714210822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.77D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mb7718\Desktop\First year lab\Mahima_SiH4Opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1194304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -291.888027467 A.U. after 1 cycles NFock= 1 Conv=0.50D-19 -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=1169396. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.00D-15 1.11D-08 XBig12= 1.61D+01 2.30D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.00D-15 1.11D-08 XBig12= 2.10D-01 2.44D-01. 9 vectors produced by pass 2 Test12= 3.00D-15 1.11D-08 XBig12= 1.13D-03 1.23D-02. 9 vectors produced by pass 3 Test12= 3.00D-15 1.11D-08 XBig12= 1.81D-06 5.73D-04. 9 vectors produced by pass 4 Test12= 3.00D-15 1.11D-08 XBig12= 4.65D-10 1.03D-05. 4 vectors produced by pass 5 Test12= 3.00D-15 1.11D-08 XBig12= 1.08D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 22.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12586 -5.28049 -3.63851 -3.63851 -3.63851 Alpha occ. eigenvalues -- -0.54731 -0.35186 -0.35186 -0.35186 Alpha virt. eigenvalues -- 0.05056 0.05056 0.05056 0.12300 0.22049 Alpha virt. eigenvalues -- 0.23398 0.23398 0.23398 0.55589 0.55589 Alpha virt. eigenvalues -- 0.65900 0.65900 0.65900 0.97421 1.12865 Alpha virt. eigenvalues -- 1.12865 1.12865 1.97744 1.97744 1.97744 Alpha virt. eigenvalues -- 2.17586 2.17586 2.17586 2.23223 2.23223 Alpha virt. eigenvalues -- 2.42840 2.76572 2.76572 2.76572 3.04482 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12586 -5.28049 -3.63851 -3.63851 -3.63851 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99148 0.00000 4 2PY 0.00000 0.00000 0.99148 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99148 6 3S -0.02764 0.07828 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03152 0.00000 8 3PY 0.00000 0.00000 0.03152 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03152 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00789 0.00000 12 4PY 0.00000 0.00000 -0.00789 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00789 14 5XX 0.00972 -0.01932 0.00000 0.00000 0.00000 15 5YY 0.00972 -0.01932 0.00000 0.00000 0.00000 16 5ZZ 0.00972 -0.01932 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00095 18 5XZ 0.00000 0.00000 0.00095 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00095 0.00000 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00028 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 23 3PY 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 24 3PZ 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 25 3 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 26 2S 0.00002 0.00028 0.00047 0.00047 -0.00047 27 3PX -0.00009 0.00022 -0.00007 -0.00043 0.00007 28 3PY -0.00009 0.00022 -0.00043 -0.00007 0.00007 29 3PZ 0.00009 -0.00022 0.00007 0.00007 -0.00043 30 4 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 31 2S 0.00002 0.00028 -0.00047 0.00047 0.00047 32 3PX -0.00009 0.00022 0.00007 -0.00043 -0.00007 33 3PY 0.00009 -0.00022 -0.00043 0.00007 0.00007 34 3PZ -0.00009 0.00022 0.00007 -0.00007 -0.00043 35 5 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 36 2S 0.00002 0.00028 0.00047 -0.00047 0.00047 37 3PX 0.00009 -0.00022 0.00007 -0.00043 0.00007 38 3PY -0.00009 0.00022 -0.00043 0.00007 -0.00007 39 3PZ -0.00009 0.00022 -0.00007 0.00007 -0.00043 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54731 -0.35186 -0.35186 -0.35186 0.05056 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27508 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.16971 -0.09871 4 2PY 0.00000 0.00000 -0.16971 0.00000 0.00000 5 2PZ 0.00000 -0.16971 0.00000 0.00000 0.00000 6 3S 0.58222 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.40052 0.30895 8 3PY 0.00000 0.00000 0.40052 0.00000 0.00000 9 3PZ 0.00000 0.40052 0.00000 0.00000 0.00000 10 4S 0.13905 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.09049 1.32324 12 4PY 0.00000 0.00000 0.09049 0.00000 0.00000 13 4PZ 0.00000 0.09049 0.00000 0.00000 0.00000 14 5XX -0.01271 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01271 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01271 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.07456 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.07456 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07456 -0.14213 20 2 H 1S 0.12835 0.17279 0.17279 0.17279 -0.08966 21 2S 0.08858 0.19098 0.19098 0.19098 -0.65478 22 3PX -0.00647 -0.00463 -0.00463 -0.00112 0.01247 23 3PY -0.00647 -0.00463 -0.00112 -0.00463 -0.00561 24 3PZ -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 25 3 H 1S 0.12835 0.17279 -0.17279 -0.17279 0.08966 26 2S 0.08858 0.19098 -0.19098 -0.19098 0.65478 27 3PX 0.00647 0.00463 -0.00463 -0.00112 0.01247 28 3PY 0.00647 0.00463 -0.00112 -0.00463 -0.00561 29 3PZ -0.00647 -0.00112 0.00463 0.00463 0.00561 30 4 H 1S 0.12835 -0.17279 0.17279 -0.17279 0.08966 31 2S 0.08858 -0.19098 0.19098 -0.19098 0.65478 32 3PX 0.00647 -0.00463 0.00463 -0.00112 0.01247 33 3PY -0.00647 0.00463 -0.00112 0.00463 0.00561 34 3PZ 0.00647 -0.00112 0.00463 -0.00463 -0.00561 35 5 H 1S 0.12835 -0.17279 -0.17279 0.17279 -0.08966 36 2S 0.08858 -0.19098 -0.19098 0.19098 -0.65478 37 3PX -0.00647 0.00463 0.00463 -0.00112 0.01247 38 3PY 0.00647 -0.00463 -0.00112 0.00463 0.00561 39 3PZ 0.00647 -0.00112 -0.00463 0.00463 0.00561 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (A1)--V (T2)--V Eigenvalues -- 0.05056 0.05056 0.12300 0.22049 0.23398 1 1 Si 1S 0.00000 0.00000 0.07483 -0.01730 0.00000 2 2S 0.00000 0.00000 -0.18507 -0.12350 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.28917 4 2PY -0.09871 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.09871 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.60077 -1.06138 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.29286 8 3PY 0.30895 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.30895 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.09667 3.88931 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.98140 12 4PY 1.32324 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.32324 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.03703 0.05293 0.00000 15 5YY 0.00000 0.00000 -0.03703 0.05293 0.00000 16 5ZZ 0.00000 0.00000 -0.03703 0.05293 0.00000 17 5XY 0.00000 -0.14213 0.00000 0.00000 0.00000 18 5XZ -0.14213 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00925 20 2 H 1S -0.08966 -0.08966 -0.08774 -0.14424 0.01627 21 2S -0.65478 -0.65478 -0.51106 -1.07942 -0.17370 22 3PX -0.00561 -0.00561 -0.00879 0.00646 -0.00172 23 3PY 0.01247 -0.00561 -0.00879 0.00646 -0.01177 24 3PZ -0.00561 0.01247 -0.00879 0.00646 -0.01177 25 3 H 1S 0.08966 -0.08966 -0.08774 -0.14424 -0.01627 26 2S 0.65478 -0.65478 -0.51106 -1.07942 0.17370 27 3PX -0.00561 0.00561 0.00879 -0.00646 -0.00172 28 3PY 0.01247 0.00561 0.00879 -0.00646 -0.01177 29 3PZ 0.00561 0.01247 -0.00879 0.00646 0.01177 30 4 H 1S -0.08966 0.08966 -0.08774 -0.14424 -0.01627 31 2S -0.65478 0.65478 -0.51106 -1.07942 0.17370 32 3PX 0.00561 -0.00561 0.00879 -0.00646 -0.00172 33 3PY 0.01247 0.00561 -0.00879 0.00646 0.01177 34 3PZ 0.00561 0.01247 0.00879 -0.00646 -0.01177 35 5 H 1S 0.08966 0.08966 -0.08774 -0.14424 0.01627 36 2S 0.65478 0.65478 -0.51106 -1.07942 -0.17370 37 3PX 0.00561 0.00561 -0.00879 0.00646 -0.00172 38 3PY 0.01247 -0.00561 0.00879 -0.00646 0.01177 39 3PZ -0.00561 0.01247 0.00879 -0.00646 0.01177 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23398 0.23398 0.55589 0.55589 0.65900 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 -0.28917 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.28917 0.00000 0.00000 0.03512 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.29286 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.29286 0.00000 0.00000 -0.03308 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.98140 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.98140 0.00000 0.00000 1.03604 14 5XX 0.00000 0.00000 0.95731 -0.00032 0.00000 15 5YY 0.00000 0.00000 -0.47893 -0.82890 0.00000 16 5ZZ 0.00000 0.00000 -0.47838 0.82922 0.00000 17 5XY 0.00000 -0.00925 0.00000 0.00000 0.88339 18 5XZ -0.00925 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01627 0.01627 0.00000 0.00000 0.25360 21 2S -0.17370 -0.17370 0.00000 0.00000 -0.87450 22 3PX -0.01177 -0.01177 0.05183 -0.00002 0.00074 23 3PY -0.00172 -0.01177 -0.02593 -0.04488 0.00074 24 3PZ -0.01177 -0.00172 -0.02590 0.04489 -0.02408 25 3 H 1S -0.01627 0.01627 0.00000 0.00000 0.25360 26 2S 0.17370 -0.17370 0.00000 0.00000 -0.87450 27 3PX -0.01177 0.01177 -0.05183 0.00002 -0.00074 28 3PY -0.00172 0.01177 0.02593 0.04488 -0.00074 29 3PZ 0.01177 -0.00172 -0.02590 0.04489 -0.02408 30 4 H 1S 0.01627 -0.01627 0.00000 0.00000 -0.25360 31 2S -0.17370 0.17370 0.00000 0.00000 0.87450 32 3PX 0.01177 -0.01177 -0.05183 0.00002 0.00074 33 3PY -0.00172 0.01177 -0.02593 -0.04488 -0.00074 34 3PZ 0.01177 -0.00172 0.02590 -0.04489 -0.02408 35 5 H 1S -0.01627 -0.01627 0.00000 0.00000 -0.25360 36 2S 0.17370 0.17370 0.00000 0.00000 0.87450 37 3PX 0.01177 0.01177 0.05183 -0.00002 -0.00074 38 3PY -0.00172 -0.01177 0.02593 0.04488 0.00074 39 3PZ -0.01177 -0.00172 0.02590 -0.04489 -0.02408 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65900 0.65900 0.97421 1.12865 1.12865 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08260 0.00000 0.00000 3 2PX 0.00000 0.03512 0.00000 0.00000 0.00000 4 2PY 0.03512 0.00000 0.00000 0.10306 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10306 6 3S 0.00000 0.00000 -0.66945 0.00000 0.00000 7 3PX 0.00000 -0.03308 0.00000 0.00000 0.00000 8 3PY -0.03308 0.00000 0.00000 -0.30083 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.30083 10 4S 0.00000 0.00000 3.14811 0.00000 0.00000 11 4PX 0.00000 1.03604 0.00000 0.00000 0.00000 12 4PY 1.03604 0.00000 0.00000 0.40392 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.40392 14 5XX 0.00000 0.00000 0.07907 0.00000 0.00000 15 5YY 0.00000 0.00000 0.07907 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.07907 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.59327 18 5XZ 0.88339 0.00000 0.00000 -0.59327 0.00000 19 5YZ 0.00000 0.88339 0.00000 0.00000 0.00000 20 2 H 1S 0.25360 0.25360 0.69727 0.66846 0.66846 21 2S -0.87450 -0.87450 -1.49283 -0.59963 -0.59963 22 3PX 0.00074 -0.02408 -0.01371 0.01242 0.01242 23 3PY -0.02408 0.00074 -0.01371 0.05005 0.01242 24 3PZ 0.00074 0.00074 -0.01371 0.01242 0.05005 25 3 H 1S -0.25360 -0.25360 0.69727 -0.66846 0.66846 26 2S 0.87450 0.87450 -1.49283 0.59963 -0.59963 27 3PX 0.00074 -0.02408 0.01371 0.01242 -0.01242 28 3PY -0.02408 0.00074 0.01371 0.05005 -0.01242 29 3PZ -0.00074 -0.00074 -0.01371 -0.01242 0.05005 30 4 H 1S 0.25360 -0.25360 0.69727 0.66846 -0.66846 31 2S -0.87450 0.87450 -1.49283 -0.59963 0.59963 32 3PX -0.00074 -0.02408 0.01371 -0.01242 0.01242 33 3PY -0.02408 -0.00074 -0.01371 0.05005 -0.01242 34 3PZ -0.00074 0.00074 0.01371 -0.01242 0.05005 35 5 H 1S -0.25360 0.25360 0.69727 -0.66846 -0.66846 36 2S 0.87450 -0.87450 -1.49283 0.59963 0.59963 37 3PX -0.00074 -0.02408 -0.01371 -0.01242 -0.01242 38 3PY -0.02408 -0.00074 0.01371 0.05005 0.01242 39 3PZ 0.00074 -0.00074 0.01371 0.01242 0.05005 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12865 1.97744 1.97744 1.97744 2.17586 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 0.10306 0.00000 0.00000 0.00000 0.03580 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.30083 0.00000 0.00000 0.00000 -0.13080 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.40392 0.00000 0.00000 0.00000 -0.26255 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ -0.59327 0.00000 0.00000 0.00000 0.22920 20 2 H 1S 0.66846 0.00000 0.00000 0.00000 -0.06185 21 2S -0.59963 0.00000 0.00000 0.00000 0.15352 22 3PX 0.05005 0.35357 0.35357 0.00000 0.43567 23 3PY 0.01242 -0.35357 0.00000 0.35357 -0.19713 24 3PZ 0.01242 0.00000 -0.35357 -0.35357 -0.19713 25 3 H 1S -0.66846 0.00000 0.00000 0.00000 0.06185 26 2S 0.59963 0.00000 0.00000 0.00000 -0.15352 27 3PX 0.05005 -0.35357 0.35357 0.00000 0.43567 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-0.00008 0.00004 0.00525 39 3PZ -0.00197 0.00004 -0.00004 0.00000 0.00525 36 37 38 39 36 2S 0.23453 37 3PX -0.00511 0.00017 38 3PY 0.00511 -0.00015 0.00017 39 3PZ 0.00511 -0.00015 0.00015 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14013 2.24628 3 2PX 0.00000 0.00000 2.02365 4 2PY 0.00000 0.00000 0.00000 2.02365 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02365 6 3S -0.00011 -0.04528 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02057 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02057 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02057 10 4S 0.00100 -0.02673 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 -0.00120 -0.00079 -0.00079 -0.00079 21 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 22 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 23 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 24 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 25 3 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 26 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 27 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 28 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 29 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 30 4 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 31 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 32 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 33 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 34 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 35 5 H 1S 0.00001 -0.00120 -0.00079 -0.00079 -0.00079 36 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 37 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 38 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 39 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 6 7 8 9 10 6 3S 0.69176 7 3PX 0.00000 0.32283 8 3PY 0.00000 0.00000 0.32283 9 3PZ 0.00000 0.00000 0.00000 0.32283 10 4S 0.13367 0.00000 0.00000 0.00000 0.03926 11 4PX 0.00000 0.04753 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04753 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04753 0.00000 14 5XX -0.01348 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01348 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01348 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 21 2S 0.05010 0.04269 0.04269 0.04269 0.01478 22 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 23 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 24 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 25 3 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 26 2S 0.05010 0.04269 0.04269 0.04269 0.01478 27 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 28 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 29 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 30 4 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 31 2S 0.05010 0.04269 0.04269 0.04269 0.01478 32 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 33 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 34 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 35 5 H 1S 0.03218 0.02929 0.02929 0.02929 0.00913 36 2S 0.05010 0.04269 0.04269 0.04269 0.01478 37 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 38 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 39 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 11 12 13 14 15 11 4PX 0.01650 12 4PY 0.00000 0.01650 13 4PZ 0.00000 0.00000 0.01650 14 5XX 0.00000 0.00000 0.00000 0.00126 15 5YY 0.00000 0.00000 0.00000 0.00042 0.00126 16 5ZZ 0.00000 0.00000 0.00000 0.00042 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 0.00650 0.00650 0.00650 -0.00050 -0.00050 21 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 22 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 23 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 24 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 25 3 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 26 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 27 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 28 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 29 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 30 4 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 31 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 32 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 33 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 34 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 35 5 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 36 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 37 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 38 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 39 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00050 0.00476 0.00476 0.00476 0.21209 21 2S -0.00076 0.00304 0.00304 0.00304 0.14531 22 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 23 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 24 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 25 3 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 26 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 27 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 28 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 29 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 30 4 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 31 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 32 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 33 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 34 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 35 5 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 36 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 37 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 38 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 39 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 21 22 23 24 25 21 2S 0.23453 22 3PX 0.00000 0.00017 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 26 2S -0.01054 0.00002 0.00002 0.00000 0.14531 27 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 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 -0.01054 0.00000 0.00002 0.00002 -0.00182 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23453 27 3PX 0.00000 0.00017 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 31 2S -0.01054 0.00000 0.00002 0.00002 0.14531 32 3PX 0.00000 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 -0.01054 0.00002 0.00000 0.00002 -0.00182 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23453 32 3PX 0.00000 0.00017 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00017 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21209 36 2S -0.01054 0.00002 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23453 37 3PX 0.00000 0.00017 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00017 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 1.07711 7 3PX 0.64101 8 3PY 0.64101 9 3PZ 0.64101 10 4S 0.23883 11 4PX 0.13757 12 4PY 0.13757 13 4PZ 0.13757 14 5XX -0.02328 15 5YY -0.02328 16 5ZZ -0.02328 17 5XY 0.04282 18 5XZ 0.04282 19 5YZ 0.04282 20 2 H 1S 0.50977 21 2S 0.56859 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50977 26 2S 0.56859 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50977 31 2S 0.56859 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50977 36 2S 0.56859 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109294 0.388662 0.388662 0.388662 0.388662 2 H 0.388662 0.737749 -0.014132 -0.014132 -0.014132 3 H 0.388662 -0.014132 0.737749 -0.014132 -0.014132 4 H 0.388662 -0.014132 -0.014132 0.737749 -0.014132 5 H 0.388662 -0.014132 -0.014132 -0.014132 0.737749 Mulliken charges: 1 1 Si 0.336057 2 H -0.084014 3 H -0.084014 4 H -0.084014 5 H -0.084014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 APT charges: 1 1 Si 0.989921 2 H -0.247480 3 H -0.247480 4 H -0.247480 5 H -0.247480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3441 YY= -16.3441 ZZ= -16.3441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.9080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6993 YYYY= -40.6993 ZZZZ= -40.6993 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3880 XXZZ= -13.3880 YYZZ= -13.3880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.127142108220D+01 E-N=-7.364056386242D+02 KE= 2.908050911631D+02 Symmetry A KE= 2.128018979062D+02 Symmetry B1 KE= 2.600106441897D+01 Symmetry B2 KE= 2.600106441897D+01 Symmetry B3 KE= 2.600106441897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125858 92.107452 2 (A1)--O -5.280489 13.113522 3 (T2)--O -3.638513 12.146383 4 (T2)--O -3.638513 12.146383 5 (T2)--O -3.638513 12.146383 6 (A1)--O -0.547310 1.179975 7 (T2)--O -0.351864 0.854150 8 (T2)--O -0.351864 0.854150 9 (T2)--O -0.351864 0.854150 10 (T2)--V 0.050564 0.582988 11 (T2)--V 0.050564 0.582988 12 (T2)--V 0.050564 0.582988 13 (A1)--V 0.123004 1.742176 14 (A1)--V 0.220491 0.580669 15 (T2)--V 0.233979 1.592157 16 (T2)--V 0.233979 1.592157 17 (T2)--V 0.233979 1.592157 18 (E)--V 0.555890 1.530210 19 (E)--V 0.555890 1.530210 20 (T2)--V 0.659004 1.490479 21 (T2)--V 0.659004 1.490479 22 (T2)--V 0.659004 1.490479 23 (A1)--V 0.974208 2.240170 24 (T2)--V 1.128646 2.545649 25 (T2)--V 1.128646 2.545649 26 (T2)--V 1.128646 2.545649 27 (T1)--V 1.977440 2.751423 28 (T1)--V 1.977440 2.751423 29 (T1)--V 1.977440 2.751423 30 (T2)--V 2.175859 2.976237 31 (T2)--V 2.175859 2.976237 32 (T2)--V 2.175859 2.976237 33 (E)--V 2.232234 3.049013 34 (E)--V 2.232234 3.049013 35 (A1)--V 2.428395 4.147534 36 (T2)--V 2.765717 3.905986 37 (T2)--V 2.765717 3.905986 38 (T2)--V 2.765717 3.905986 39 (A1)--V 3.044815 7.894386 Total kinetic energy from orbitals= 2.908050911631D+02 Exact polarizability: 22.789 0.000 22.789 0.000 0.000 22.789 Approx polarizability: 29.653 0.000 29.653 0.000 0.000 29.653 ******************************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: SiH4Opt 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 -65.46321 2 Si 1 S Cor( 2S) 1.99926 -5.81476 3 Si 1 S Val( 3S) 1.07702 -0.25821 4 Si 1 S Ryd( 4S) 0.00000 0.24251 5 Si 1 S Ryd( 5S) 0.00000 2.95266 6 Si 1 px Cor( 2p) 1.99994 -3.63230 7 Si 1 px Val( 3p) 0.75347 -0.01438 8 Si 1 px Ryd( 4p) 0.00000 0.20089 9 Si 1 py Cor( 2p) 1.99994 -3.63230 10 Si 1 py Val( 3p) 0.75347 -0.01438 11 Si 1 py Ryd( 4p) 0.00000 0.20089 12 Si 1 pz Cor( 2p) 1.99994 -3.63230 13 Si 1 pz Val( 3p) 0.75347 -0.01438 14 Si 1 pz Ryd( 4p) 0.00000 0.20089 15 Si 1 dxy Ryd( 3d) 0.01132 0.80667 16 Si 1 dxz Ryd( 3d) 0.01132 0.80667 17 Si 1 dyz Ryd( 3d) 0.01132 0.80667 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.58083 19 Si 1 dz2 Ryd( 3d) 0.00000 0.58083 20 H 2 S Val( 1S) 1.15667 -0.14563 21 H 2 S Ryd( 2S) 0.00037 0.86672 22 H 2 px Ryd( 2p) 0.00012 2.30236 23 H 2 py Ryd( 2p) 0.00012 2.30236 24 H 2 pz Ryd( 2p) 0.00012 2.30236 25 H 3 S Val( 1S) 1.15667 -0.14563 26 H 3 S Ryd( 2S) 0.00037 0.86672 27 H 3 px Ryd( 2p) 0.00012 2.30236 28 H 3 py Ryd( 2p) 0.00012 2.30236 29 H 3 pz Ryd( 2p) 0.00012 2.30236 30 H 4 S Val( 1S) 1.15667 -0.14563 31 H 4 S Ryd( 2S) 0.00037 0.86672 32 H 4 px Ryd( 2p) 0.00012 2.30236 33 H 4 py Ryd( 2p) 0.00012 2.30236 34 H 4 pz Ryd( 2p) 0.00012 2.30236 35 H 5 S Val( 1S) 1.15667 -0.14563 36 H 5 S Ryd( 2S) 0.00037 0.86672 37 H 5 px Ryd( 2p) 0.00012 2.30236 38 H 5 py Ryd( 2p) 0.00012 2.30236 39 H 5 pz Ryd( 2p) 0.00012 2.30236 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62956 9.99907 3.33743 0.03395 13.37044 H 2 -0.15739 0.00000 1.15667 0.00072 1.15739 H 3 -0.15739 0.00000 1.15667 0.00072 1.15739 H 4 -0.15739 0.00000 1.15667 0.00072 1.15739 H 5 -0.15739 0.00000 1.15667 0.00072 1.15739 ======================================================================= * Total * 0.00000 9.99907 7.96409 0.03684 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96409 ( 99.5512% of 8) Natural Minimal Basis 17.96316 ( 99.7954% of 18) Natural Rydberg Basis 0.03684 ( 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 17.96112 0.03888 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96205 ( 99.526% of 8) ================== ============================ Total Lewis 17.96112 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03701 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03888 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99051) BD ( 1)Si 1 - H 2 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 2. (1.99051) BD ( 1)Si 1 - H 3 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 3. (1.99051) BD ( 1)Si 1 - H 4 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 4. (1.99051) BD ( 1)Si 1 - H 5 ( 42.07%) 0.6486*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 57.93%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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%)d66.64( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.64( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.64( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00040) RY*( 1) H 2 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 -0.1461 -0.1461 -0.1461 21. (0.00002) RY*( 2) H 2 s( 2.24%)p43.62( 97.76%) 22. (0.00002) RY*( 3) H 2 s( 2.14%)p45.72( 97.86%) 23. (0.00002) RY*( 4) H 2 s( 2.05%)p47.83( 97.95%) 24. (0.00040) RY*( 1) H 3 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 0.1461 0.1461 -0.1461 25. (0.00002) RY*( 2) H 3 s( 2.24%)p43.62( 97.76%) 26. (0.00002) RY*( 3) H 3 s( 2.14%)p45.72( 97.86%) 27. (0.00002) RY*( 4) H 3 s( 2.05%)p47.83( 97.95%) 28. (0.00040) RY*( 1) H 4 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 0.1461 -0.1461 0.1461 29. (0.00002) RY*( 2) H 4 s( 2.24%)p43.62( 97.76%) 30. (0.00002) RY*( 3) H 4 s( 2.14%)p45.72( 97.86%) 31. (0.00002) RY*( 4) H 4 s( 2.05%)p47.83( 97.95%) 32. (0.00040) RY*( 1) H 5 s( 93.60%)p 0.07( 6.40%) -0.0054 0.9674 -0.1461 0.1461 0.1461 33. (0.00002) RY*( 2) H 5 s( 2.24%)p43.62( 97.76%) 34. (0.00002) RY*( 3) H 5 s( 2.14%)p45.72( 97.86%) 35. (0.00002) RY*( 4) H 5 s( 2.05%)p47.83( 97.95%) 36. (0.00925) BD*( 1)Si 1 - H 2 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 37. (0.00925) BD*( 1)Si 1 - H 3 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 38. (0.00925) BD*( 1)Si 1 - H 4 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 39. (0.00925) BD*( 1)Si 1 - H 5 ( 57.93%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 42.07%) -0.6486* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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 1.76 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.76 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.76 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.76 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 1.76 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.76 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 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.76 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.76 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 1.99051 -0.43325 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99051 -0.43325 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99051 -0.43325 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99051 -0.43325 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46321 6. CR ( 2)Si 1 1.99926 -5.81449 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63230 8. CR ( 4)Si 1 1.99994 -3.63230 9. CR ( 5)Si 1 1.99994 -3.63230 10. RY*( 1)Si 1 0.00000 0.24251 11. RY*( 2)Si 1 0.00000 2.95266 12. RY*( 3)Si 1 0.00000 0.20089 13. RY*( 4)Si 1 0.00000 0.20089 14. RY*( 5)Si 1 0.00000 0.20089 15. RY*( 6)Si 1 0.00001 0.78000 16. RY*( 7)Si 1 0.00001 0.78000 17. RY*( 8)Si 1 0.00001 0.78000 18. RY*( 9)Si 1 0.00000 0.58083 19. RY*( 10)Si 1 0.00000 0.58083 20. RY*( 1) H 2 0.00040 0.98672 21. RY*( 2) H 2 0.00002 2.26897 22. RY*( 3) H 2 0.00002 2.26166 23. RY*( 4) H 2 0.00002 2.25498 24. RY*( 1) H 3 0.00040 0.98672 25. RY*( 2) H 3 0.00002 2.26897 26. RY*( 3) H 3 0.00002 2.26166 27. RY*( 4) H 3 0.00002 2.25498 28. RY*( 1) H 4 0.00040 0.98672 29. RY*( 2) H 4 0.00002 2.26897 30. RY*( 3) H 4 0.00002 2.26166 31. RY*( 4) H 4 0.00002 2.25498 32. RY*( 1) H 5 0.00040 0.98672 33. RY*( 2) H 5 0.00002 2.26897 34. RY*( 3) H 5 0.00002 2.26166 35. RY*( 4) H 5 0.00002 2.25498 36. BD*( 1)Si 1 - H 2 0.00925 0.23369 37. BD*( 1)Si 1 - H 3 0.00925 0.23369 38. BD*( 1)Si 1 - H 4 0.00925 0.23369 39. BD*( 1)Si 1 - H 5 0.00925 0.23369 ------------------------------- Total Lewis 17.96112 ( 99.7840%) Valence non-Lewis 0.03701 ( 0.2056%) 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 --- -24.0053 -24.0053 -24.0053 -0.0018 -0.0010 0.0001 Low frequencies --- 918.8422 918.8422 918.8422 Diagonal vibrational polarizability: 5.0977014 5.0977014 5.0977014 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 T2 T2 T2 Frequencies -- 918.8422 918.8422 918.8422 Red. masses -- 1.0954 1.0954 1.0954 Frc consts -- 0.5449 0.5449 0.5449 IR Inten -- 136.1579 136.1579 136.1579 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.06 0.00 0.01 0.00 0.06 0.06 0.00 -0.01 2 1 0.20 -0.41 0.24 0.17 0.22 -0.34 -0.42 0.18 0.27 3 1 0.23 -0.38 -0.19 -0.26 -0.21 -0.44 -0.36 0.25 -0.15 4 1 -0.23 -0.38 -0.19 0.14 -0.27 -0.37 -0.42 -0.18 0.27 5 1 -0.20 -0.41 0.24 -0.29 0.15 -0.41 -0.36 -0.24 -0.16 4 5 6 E E A1 Frequencies -- 978.5574 978.5574 2245.9485 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5686 0.5686 2.9953 IR Inten -- 0.0000 0.0000 0.0000 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 -0.25 0.40 -0.15 -0.32 -0.06 0.38 -0.29 -0.29 -0.29 3 1 0.25 -0.40 -0.15 0.32 0.06 0.38 0.29 0.29 -0.29 4 1 0.25 0.40 0.15 0.32 -0.06 -0.38 0.29 -0.29 0.29 5 1 -0.25 -0.40 0.15 -0.32 0.06 -0.38 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 2256.4629 2256.4629 2256.4629 Red. masses -- 1.0514 1.0514 1.0514 Frc consts -- 3.1542 3.1542 3.1542 IR Inten -- 143.3495 143.3495 143.3495 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.03 -0.03 0.00 -0.03 0.03 -0.04 0.00 0.00 2 1 0.44 0.43 0.43 0.00 0.00 0.02 0.24 0.26 0.25 3 1 0.04 0.03 -0.05 0.43 0.42 -0.42 0.25 0.26 -0.26 4 1 0.01 -0.03 0.01 -0.39 0.38 -0.38 0.31 -0.32 0.32 5 1 -0.39 0.38 0.38 0.03 -0.04 -0.02 0.31 -0.33 -0.33 ------------------- - 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 -- 21.15118 21.15118 21.15118 X 0.92741 -0.37139 -0.04449 Y 0.37096 0.92848 -0.01780 Z 0.04792 0.00000 0.99885 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 4.09499 4.09499 4.09499 Rotational constants (GHZ): 85.32580 85.32580 85.32580 Zero-point vibrational energy 82117.5 (Joules/Mol) 19.62656 (Kcal/Mol) Vibrational temperatures: 1322.01 1322.01 1322.01 1407.92 1407.92 (Kelvin) 3231.41 3246.54 3246.54 3246.54 Zero-point correction= 0.031277 (Hartree/Particle) Thermal correction to Energy= 0.034341 Thermal correction to Enthalpy= 0.035285 Thermal correction to Gibbs Free Energy= 0.012062 Sum of electronic and zero-point Energies= -291.856751 Sum of electronic and thermal Energies= -291.853686 Sum of electronic and thermal Enthalpies= -291.852742 Sum of electronic and thermal Free Energies= -291.875966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.549 8.206 48.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 11.961 Vibrational 19.772 2.245 0.594 Q Log10(Q) Ln(Q) Total Bot 0.283146D-05 -5.547989 -12.774717 Total V=0 0.689226D+09 8.838362 20.351080 Vib (Bot) 0.433507D-14 -14.363004 -33.072039 Vib (V=0) 0.105523D+01 0.023347 0.053759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778114 Rotational 0.917629D+02 1.962667 4.519208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 0.000037749 -0.000106773 0.000000000 3 1 0.000037751 0.000053386 0.000092468 4 1 0.000037751 0.000053386 -0.000092468 5 1 -0.000113250 0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113250 RMS 0.000058482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113250 RMS 0.000060535 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 0.18744 R2 0.00165 0.18744 R3 0.00165 0.00165 0.18744 R4 0.00165 0.00165 0.00165 0.18744 A1 0.00084 0.00084 -0.00053 -0.00116 0.01494 A2 0.00132 -0.00034 0.00147 -0.00245 -0.00563 A3 0.00258 -0.00207 -0.00229 0.00178 -0.00952 A4 -0.00034 0.00132 0.00147 -0.00245 -0.00563 A5 -0.00207 0.00258 -0.00229 0.00178 -0.00952 A6 -0.00233 -0.00233 0.00218 0.00249 0.01537 D1 -0.00163 -0.00163 -0.00115 0.00442 -0.01140 D2 0.00134 0.00134 -0.00346 0.00077 0.00663 D3 -0.00177 0.00311 -0.00173 0.00038 0.00331 D4 -0.00311 0.00177 0.00173 -0.00038 -0.00331 A2 A3 A4 A5 A6 A2 0.02917 A3 -0.01715 0.05695 A4 0.00022 0.01521 0.02917 A5 0.01521 -0.02593 -0.01715 0.05695 A6 -0.02182 -0.01956 -0.02182 -0.01956 0.06740 D1 -0.01110 0.01285 -0.01110 0.01285 0.00790 D2 -0.00808 0.00733 -0.00808 0.00733 -0.00513 D3 -0.01186 -0.00189 0.00378 0.00922 -0.00256 D4 -0.00378 -0.00922 0.01186 0.00189 0.00256 D1 D2 D3 D4 D1 0.02755 D2 0.00178 0.01710 D3 0.00089 0.00855 0.01726 D4 -0.00089 -0.00855 0.00871 0.01726 ITU= 0 Eigenvalues --- 0.03457 0.03936 0.06156 0.09804 0.09891 Eigenvalues --- 0.18618 0.18619 0.18631 0.19239 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80537 0.00011 0.00000 0.00059 0.00059 2.80596 R2 2.80537 0.00011 0.00000 0.00059 0.00059 2.80596 R3 2.80537 0.00011 0.00000 0.00059 0.00059 2.80596 R4 2.80537 0.00011 0.00000 0.00059 0.00059 2.80596 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.333301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4845 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4845 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4845 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4845 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|H4Si1|MB7718 |25-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||SiH4Opt||0,1|Si,-0.3317535606,-0.1421801272,0.|H,0.1 630755719,-1.5418225374,0.0000002618|H,0.163100959,0.5576321904,1.2121 206505|H,0.1631013509,0.5576318754,-1.2121206723|H,-1.816292124,-0.142 1620373,-0.00000024||Version=EM64W-G09RevD.01|State=1-A1|HF=-291.88802 75|RMSD=5.036e-020|RMSF=5.848e-005|ZeroPoint=0.0312769|Thermal=0.03434 11|Dipole=0.,0.,0.|DipoleDeriv=0.9899212,0.,0.,0.,0.9899212,0.,0.,0.,0 .9899212,-0.2255376,0.0310296,0.,0.0310296,-0.3023359,0.,0.,0.,-0.2145 674,-0.2255387,-0.0155154,-0.0268737,-0.0155154,-0.236509,-0.0380042,- 0.0268737,-0.0380042,-0.2803932,-0.2255388,-0.0155154,0.0268737,-0.015 5154,-0.236509,0.0380042,0.0268737,0.0380042,-0.2803932,-0.3133061,0.0 000012,0.,0.0000012,-0.2145674,0.,0.,0.,-0.2145674|Polar=22.7888382,0. ,22.7888382,0.,0.,22.7888382|PG=TD [O(Si1),4C3(H1)]|NImag=0||0.3060401 6,0.,0.30604016,0.,0.,0.30604016,-0.04265116,0.04788060,0.,0.03879308, 0.04788060,-0.16115550,0.00000003,-0.05255259,0.16886059,0.,0.00000003 ,-0.02572346,0.,-0.00000003,0.02021365,-0.04265289,-0.02394122,-0.0414 6777,0.00348843,0.00201278,0.00365165,0.03879498,-0.02394122,-0.059580 61,-0.05864280,-0.00416907,-0.00470713,-0.01065946,0.02627731,0.057374 44,-0.04146777,-0.05864280,-0.12729662,0.00008268,-0.00056450,0.001772 98,0.04551402,0.06436492,0.13169789,-0.04265292,-0.02394123,0.04146780 ,0.00348843,0.00201278,-0.00365165,0.00348851,0.00215611,-0.00356915,0 .03879501,-0.02394123,-0.05958058,0.05864277,-0.00416907,-0.00470713,0 .01065946,0.00215611,0.00501299,-0.00504742,0.02627732,0.05737441,0.04 146780,0.05864277,-0.12729662,-0.00008268,0.00056450,0.00177297,0.0035 6915,0.00504741,-0.00794723,-0.04551406,-0.06436489,0.13169790,-0.1780 8320,0.00000186,-0.00000002,-0.00311877,0.00064644,0.,-0.00311902,-0.0 0032313,-0.00055978,-0.00311903,-0.00032313,0.00055978,0.18744002,0.00 000186,-0.02572346,0.,0.01301013,0.00170918,0.,-0.00650498,0.00190032, -0.00011021,-0.00650497,0.00190032,0.00011020,-0.00000204,0.02021365,- 0.00000002,0.,-0.02572346,0.,0.,0.00196386,-0.01126706,-0.00011007,0.0 0177297,0.01126706,0.00011007,0.00177298,0.00000003,0.,0.02021365||0., 0.,0.,-0.00003775,0.00010677,0.,-0.00003775,-0.00005339,-0.00009247,-0 .00003775,-0.00005339,0.00009247,0.00011325,0.,0.|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 13:56:06 2019.