Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 268. 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 09-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimis e.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -0.3875 0.32255 1.12192 H 0.08182 0.99962 2.33938 H 0.20889 0.9661 -0.05752 H -1.85239 0.41611 1.04295 O 0.10944 -1.43795 1.17289 Si -0.633 -2.23909 2.64116 H -0.23382 -3.65326 2.6821 H -0.16368 -1.56203 3.85863 H -2.09789 -2.14554 2.56219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.47 estimate D2E/DX2 ! ! R4 R(1,5) 1.83 estimate D2E/DX2 ! ! R5 R(5,6) 1.83 estimate D2E/DX2 ! ! R6 R(6,7) 1.47 estimate D2E/DX2 ! ! R7 R(6,8) 1.47 estimate D2E/DX2 ! ! R8 R(6,9) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A9 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -60.0 estimate D2E/DX2 ! ! D4 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,5,6,8) -60.0 estimate D2E/DX2 ! ! D6 D(1,5,6,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.387500 0.322551 1.121918 2 1 0 0.081818 0.999618 2.339383 3 1 0 0.208891 0.966097 -0.057516 4 1 0 -1.852392 0.416108 1.042948 5 8 0 0.109444 -1.437946 1.172885 6 14 0 -0.633002 -2.239095 2.641161 7 1 0 -0.233818 -3.653264 2.682102 8 1 0 -0.163684 -1.562028 3.858626 9 1 0 -2.097895 -2.145538 2.562191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.400500 0.000000 4 H 1.470000 2.400500 2.400500 0.000000 5 O 1.830000 2.702443 2.702443 2.702443 0.000000 6 Si 2.988377 3.330360 4.273745 3.330360 1.830000 7 H 4.273745 4.676152 5.388877 4.676152 2.702443 8 H 3.330360 2.988377 4.676152 3.833119 2.702443 9 H 3.330360 3.833119 4.676152 2.988377 2.702443 6 7 8 9 6 Si 0.000000 7 H 1.470000 0.000000 8 H 1.470000 2.400500 0.000000 9 H 1.470000 2.400500 2.400500 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.494189 -0.160833 2 1 0 -1.200250 1.494189 -1.009538 3 1 0 0.000000 2.694439 0.687872 4 1 0 1.200250 1.494189 -1.009538 5 8 0 0.000000 0.000000 0.895718 6 14 0 0.000000 -1.494189 -0.160833 7 1 0 0.000000 -2.694439 0.687872 8 1 0 -1.200250 -1.494189 -1.009538 9 1 0 1.200250 -1.494189 -1.009538 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1664368 3.2739440 3.0116253 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 153.9876411821 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 7.22D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 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 (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7682893. 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) = -657.860883436 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.16224 -66.16222 -19.14736 -5.30901 -5.30898 Alpha occ. eigenvalues -- -3.66875 -3.66875 -3.66694 -3.66692 -3.66676 Alpha occ. eigenvalues -- -3.66675 -0.93234 -0.55238 -0.53539 -0.39265 Alpha occ. eigenvalues -- -0.38955 -0.38921 -0.35268 -0.34718 -0.31894 Alpha occ. eigenvalues -- -0.28893 Alpha virt. eigenvalues -- -0.02301 0.03999 0.04587 0.06667 0.09214 Alpha virt. eigenvalues -- 0.10755 0.10998 0.15455 0.18216 0.21446 Alpha virt. eigenvalues -- 0.22163 0.22288 0.24266 0.27895 0.33340 Alpha virt. eigenvalues -- 0.33615 0.52850 0.54040 0.56825 0.63618 Alpha virt. eigenvalues -- 0.63743 0.66994 0.67267 0.68028 0.74556 Alpha virt. eigenvalues -- 0.76973 0.95832 1.04809 1.04928 1.09597 Alpha virt. eigenvalues -- 1.13251 1.14382 1.17310 1.19542 1.25843 Alpha virt. eigenvalues -- 1.41212 1.83640 1.84163 1.85849 1.96773 Alpha virt. eigenvalues -- 1.96786 2.08202 2.11166 2.11419 2.12733 Alpha virt. eigenvalues -- 2.16497 2.17093 2.22420 2.22708 2.23091 Alpha virt. eigenvalues -- 2.25253 2.28514 2.33888 2.55705 2.61269 Alpha virt. eigenvalues -- 2.76948 2.78301 2.78679 2.79692 3.02556 Alpha virt. eigenvalues -- 3.06586 3.71592 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -66.16224 -66.16222 -19.14736 -5.30901 -5.30898 1 1 Si 1S 0.70468 0.70470 0.00000 -0.18950 -0.18957 2 2S 0.00912 0.00911 -0.00001 0.72393 0.72386 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00007 -0.00005 0.00006 -0.00194 -0.00193 5 2PZ 0.00003 0.00004 -0.00004 0.00153 0.00151 6 3S -0.02036 -0.01971 -0.00030 0.05755 0.05427 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00028 0.00036 0.00000 -0.00125 -0.00190 9 3PZ -0.00012 -0.00020 -0.00002 0.00067 0.00090 10 4S 0.00450 0.00293 -0.00135 -0.01861 -0.01092 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00113 -0.00013 0.00020 0.00562 0.00053 13 4PZ -0.00035 -0.00013 -0.00043 0.00201 0.00050 14 5XX 0.00708 0.00691 0.00008 -0.01405 -0.01331 15 5YY 0.00692 0.00676 0.00022 -0.01341 -0.01227 16 5ZZ 0.00695 0.00686 0.00012 -0.01339 -0.01305 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 0.00002 0.00014 -0.00012 -0.00020 -0.00061 20 2 H 1S 0.00010 0.00013 0.00000 -0.00044 -0.00054 21 2S -0.00024 -0.00015 0.00034 0.00165 0.00091 22 3PX -0.00011 -0.00012 0.00002 0.00033 0.00033 23 3PY -0.00001 0.00003 -0.00003 0.00001 -0.00006 24 3PZ -0.00006 -0.00007 0.00005 0.00016 0.00019 25 3 H 1S 0.00004 0.00004 -0.00002 -0.00015 -0.00021 26 2S 0.00037 0.00020 0.00053 -0.00166 -0.00048 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00010 0.00010 -0.00007 -0.00026 -0.00026 29 3PZ 0.00005 0.00008 0.00000 -0.00015 -0.00022 30 4 H 1S 0.00010 0.00013 0.00000 -0.00044 -0.00054 31 2S -0.00024 -0.00015 0.00034 0.00165 0.00091 32 3PX 0.00011 0.00012 -0.00002 -0.00033 -0.00033 33 3PY -0.00001 0.00003 -0.00003 0.00001 -0.00006 34 3PZ -0.00006 -0.00007 0.00005 0.00016 0.00019 35 5 O 1S 0.00000 -0.00004 0.99286 0.00000 0.00010 36 2S 0.00000 -0.00013 0.02582 0.00000 0.00099 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00000 0.00000 0.00016 0.00000 39 2PZ 0.00000 0.00012 -0.00069 0.00000 -0.00053 40 3S 0.00000 0.00123 0.01075 0.00000 -0.00504 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00034 0.00000 0.00000 -0.00171 0.00000 43 3PZ 0.00000 -0.00064 0.00000 0.00000 0.00315 44 4XX 0.00000 -0.00014 -0.00787 0.00000 0.00083 45 4YY 0.00000 -0.00022 -0.00786 0.00000 0.00051 46 4ZZ 0.00000 -0.00018 -0.00790 0.00000 0.00060 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00015 0.00000 0.00000 -0.00017 0.00000 50 6 Si 1S -0.70468 0.70470 0.00000 0.18950 -0.18957 51 2S -0.00912 0.00911 -0.00001 -0.72393 0.72386 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00007 0.00005 -0.00006 -0.00194 0.00193 54 2PZ -0.00003 0.00004 -0.00004 -0.00153 0.00151 55 3S 0.02036 -0.01971 -0.00030 -0.05755 0.05427 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00028 -0.00036 0.00000 -0.00125 0.00190 58 3PZ 0.00012 -0.00020 -0.00002 -0.00067 0.00090 59 4S -0.00450 0.00293 -0.00135 0.01861 -0.01092 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00113 0.00013 -0.00020 0.00562 -0.00053 62 4PZ 0.00035 -0.00013 -0.00043 -0.00201 0.00050 63 5XX -0.00708 0.00691 0.00008 0.01405 -0.01331 64 5YY -0.00692 0.00676 0.00022 0.01341 -0.01227 65 5ZZ -0.00695 0.00686 0.00012 0.01339 -0.01305 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00002 -0.00014 0.00012 -0.00020 0.00061 69 7 H 1S -0.00004 0.00004 -0.00002 0.00015 -0.00021 70 2S -0.00037 0.00020 0.00053 0.00166 -0.00048 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00010 -0.00010 0.00007 -0.00026 0.00026 73 3PZ -0.00005 0.00008 0.00000 0.00015 -0.00022 74 8 H 1S -0.00010 0.00013 0.00000 0.00044 -0.00054 75 2S 0.00024 -0.00015 0.00034 -0.00165 0.00091 76 3PX 0.00011 -0.00012 0.00002 -0.00033 0.00033 77 3PY -0.00001 -0.00003 0.00003 0.00001 0.00006 78 3PZ 0.00006 -0.00007 0.00005 -0.00016 0.00019 79 9 H 1S -0.00010 0.00013 0.00000 0.00044 -0.00054 80 2S 0.00024 -0.00015 0.00034 -0.00165 0.00091 81 3PX -0.00011 0.00012 -0.00002 0.00033 -0.00033 82 3PY -0.00001 -0.00003 0.00003 0.00001 0.00006 83 3PZ 0.00006 -0.00007 0.00005 -0.00016 0.00019 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -3.66875 -3.66875 -3.66694 -3.66692 -3.66676 1 1 Si 1S -0.00075 -0.00077 -0.00001 0.00000 0.00000 2 2S 0.00273 0.00291 0.00009 -0.00018 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70121 4 2PY 0.57120 0.56894 0.40951 0.40625 0.00000 5 2PZ -0.40619 -0.40941 0.56912 0.57156 0.00000 6 3S -0.00133 -0.00214 -0.00065 -0.00058 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02187 8 3PY 0.02014 0.01907 0.01255 0.01336 0.00000 9 3PZ -0.01369 -0.01376 0.01813 0.01728 0.00000 10 4S -0.00042 0.00135 -0.00003 0.00170 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00618 12 4PY -0.00536 -0.00571 -0.00352 -0.00367 0.00000 13 4PZ 0.00238 0.00370 -0.00443 -0.00450 0.00000 14 5XX 0.00075 0.00135 -0.00008 -0.00049 0.00000 15 5YY -0.00132 -0.00035 0.00041 -0.00009 0.00000 16 5ZZ 0.00007 0.00035 0.00072 -0.00001 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00009 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00050 19 5YZ 0.00145 0.00115 0.00001 0.00027 0.00000 20 2 H 1S -0.00008 -0.00026 0.00006 0.00037 0.00026 21 2S -0.00090 0.00004 0.00098 -0.00109 0.00051 22 3PX -0.00001 0.00002 -0.00010 -0.00019 -0.00044 23 3PY -0.00015 -0.00024 -0.00023 -0.00005 -0.00006 24 3PZ 0.00018 0.00015 -0.00027 -0.00029 -0.00014 25 3 H 1S -0.00042 -0.00014 -0.00036 -0.00032 0.00000 26 2S 0.00074 -0.00016 -0.00029 -0.00071 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 28 3PY -0.00023 -0.00022 -0.00037 -0.00040 0.00000 29 3PZ 0.00013 0.00011 -0.00042 -0.00040 0.00000 30 4 H 1S -0.00008 -0.00026 0.00006 0.00037 -0.00026 31 2S -0.00090 0.00004 0.00098 -0.00109 -0.00051 32 3PX 0.00001 -0.00002 0.00010 0.00019 -0.00044 33 3PY -0.00015 -0.00024 -0.00023 -0.00005 0.00006 34 3PZ 0.00018 0.00015 -0.00027 -0.00029 0.00014 35 5 O 1S 0.00029 0.00000 0.00000 -0.00002 0.00000 36 2S -0.00192 0.00000 0.00000 -0.00012 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00080 0.00032 0.00000 0.00000 39 2PZ 0.00091 0.00000 0.00000 0.00031 0.00000 40 3S 0.00720 0.00000 0.00000 0.00007 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00393 -0.00147 0.00000 0.00000 43 3PZ -0.00425 0.00000 0.00000 -0.00134 0.00000 44 4XX -0.00077 0.00000 0.00000 -0.00022 0.00000 45 4YY -0.00056 0.00000 0.00000 -0.00046 0.00000 46 4ZZ -0.00066 0.00000 0.00000 0.00046 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00049 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00027 -0.00004 0.00000 0.00000 50 6 Si 1S -0.00075 0.00077 0.00001 0.00000 0.00000 51 2S 0.00273 -0.00291 -0.00009 -0.00018 0.00000 52 2PX 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0.00135 -0.00832 -0.02833 -0.01246 0.03288 56 57 58 59 60 (B2)--V (A1)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.25843 1.41212 1.83640 1.84163 1.85849 1 1 Si 1S -0.00649 -0.00124 0.00000 0.00000 -0.00203 2 2S -0.02423 0.00689 0.00000 0.00000 -0.00258 3 2PX 0.00000 0.00000 -0.02009 0.01482 0.00000 4 2PY 0.00422 -0.06141 0.00000 0.00000 -0.01723 5 2PZ -0.06157 0.01791 0.00000 0.00000 -0.02035 6 3S -0.39702 0.06719 0.00000 0.00000 -0.08548 7 3PX 0.00000 0.00000 0.07560 -0.06474 0.00000 8 3PY -0.21621 0.47814 0.00000 0.00000 0.09747 9 3PZ 0.37806 -0.22515 0.00000 0.00000 0.08047 10 4S 1.99332 -1.06637 0.00000 0.00000 0.15089 11 4PX 0.00000 0.00000 -0.05610 -0.01310 0.00000 12 4PY -0.66845 0.02346 0.00000 0.00000 -0.07004 13 4PZ -0.20984 -0.08207 0.00000 0.00000 -0.06701 14 5XX -0.14969 0.04592 0.00000 0.00000 0.03644 15 5YY 0.23421 -0.37755 0.00000 0.00000 -0.10589 16 5ZZ 0.23384 0.04245 0.00000 0.00000 0.09129 17 5XY 0.00000 0.00000 -0.08171 0.07851 0.00000 18 5XZ 0.00000 0.00000 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0.02447 0.02168 80 2S 0.71272 0.36892 0.06220 -0.03133 -0.09253 81 3PX 0.00695 -0.00454 0.02272 0.09640 -0.02375 82 3PY -0.00789 -0.05158 0.15266 0.17090 -0.12140 83 3PZ 0.01533 -0.04948 0.07867 0.10676 -0.01400 61 62 63 64 65 (B1)--V (A2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.96773 1.96786 2.08202 2.11166 2.11419 1 1 Si 1S 0.00000 0.00000 -0.00481 0.00000 0.00000 2 2S 0.00000 0.00000 0.00247 0.00000 0.00000 3 2PX 0.00008 0.00033 0.00000 0.02583 0.02363 4 2PY 0.00000 0.00000 0.00838 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01510 0.00000 0.00000 6 3S 0.00000 0.00000 -0.24053 0.00000 0.00000 7 3PX 0.00091 -0.00342 0.00000 -0.10119 -0.09140 8 3PY 0.00000 0.00000 0.00843 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.08585 0.00000 0.00000 10 4S 0.00000 0.00000 0.12644 0.00000 0.00000 11 4PX -0.00158 0.00830 0.00000 -0.14996 -0.20080 12 4PY 0.00000 0.00000 -0.22952 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.20297 0.00000 0.00000 14 5XX 0.00000 0.00000 0.08324 0.00000 0.00000 15 5YY 0.00000 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0.20416 0.36277 0.26615 -0.25938 78 3PZ 0.28932 -0.28921 0.00202 0.25002 -0.25909 79 9 H 1S 0.00668 0.00824 -0.01991 0.05901 -0.04680 80 2S -0.00693 -0.00622 0.08793 -0.13222 0.14980 81 3PX -0.20742 0.20130 0.01494 -0.19107 0.22193 82 3PY 0.20166 -0.20416 0.36277 -0.26615 0.25938 83 3PZ -0.28932 0.28921 0.00202 -0.25002 0.25909 66 67 68 69 70 (A1)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 2.12733 2.16497 2.17093 2.22420 2.22708 1 1 Si 1S 0.00685 -0.01213 0.00713 0.00000 0.00000 2 2S -0.01511 0.02880 -0.01744 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00960 0.00878 4 2PY 0.01773 -0.01236 -0.00809 0.00000 0.00000 5 2PZ 0.01727 0.01169 0.00970 0.00000 0.00000 6 3S 0.29623 -0.38759 0.28390 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.03540 -0.02806 8 3PY -0.13659 0.15952 -0.00122 0.00000 0.00000 9 3PZ -0.02945 -0.10228 -0.00759 0.00000 0.00000 10 4S 0.05996 -0.08636 0.00471 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.05222 -0.15757 12 4PY -0.04638 -0.19731 0.13170 0.00000 0.00000 13 4PZ -0.15403 -0.00049 -0.14841 0.00000 0.00000 14 5XX -0.18564 0.15670 -0.21349 0.00000 0.00000 15 5YY 0.15650 -0.05198 0.04875 0.00000 0.00000 16 5ZZ -0.20274 0.06503 -0.05848 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.28367 -0.25484 18 5XZ 0.00000 0.00000 0.00000 -0.06702 -0.06941 19 5YZ -0.02214 0.25513 -0.15861 0.00000 0.00000 20 2 H 1S 0.05388 -0.01600 0.04651 0.03057 0.03339 21 2S -0.13876 0.02992 -0.11115 -0.05955 -0.10120 22 3PX -0.11201 0.06164 -0.16407 0.05309 0.07118 23 3PY 0.19534 0.41336 -0.28294 -0.35738 -0.34321 24 3PZ 0.16002 -0.00955 0.22699 -0.05889 -0.08090 25 3 H 1S -0.03404 -0.08091 0.01826 0.00000 0.00000 26 2S 0.09554 0.19519 -0.04154 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.49350 0.52490 28 3PY -0.28687 0.13299 -0.22919 0.00000 0.00000 29 3PZ 0.43972 -0.20744 0.36026 0.00000 0.00000 30 4 H 1S 0.05388 -0.01600 0.04651 -0.03057 -0.03339 31 2S -0.13876 0.02992 -0.11115 0.05955 0.10120 32 3PX 0.11201 -0.06164 0.16407 0.05309 0.07118 33 3PY 0.19534 0.41336 -0.28294 0.35738 0.34321 34 3PZ 0.16002 -0.00955 0.22699 0.05889 0.08090 35 5 O 1S 0.01316 -0.02435 0.00000 0.00000 0.00000 36 2S 0.11400 -0.19718 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.02123 0.00000 38 2PY 0.00000 0.00000 -0.02215 0.00000 0.00000 39 2PZ -0.12333 0.04432 0.00000 0.00000 0.00000 40 3S -0.32920 0.54604 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 -0.05707 0.00000 42 3PY 0.00000 0.00000 -0.05802 0.00000 0.00000 43 3PZ 0.36277 -0.26268 0.00000 0.00000 0.00000 44 4XX 0.30785 -0.48639 0.00000 0.00000 0.00000 45 4YY 0.19536 0.40734 0.00000 0.00000 0.00000 46 4ZZ -0.39855 -0.10886 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.10486 48 4XZ 0.00000 0.00000 0.00000 0.22477 0.00000 49 4YZ 0.00000 0.00000 0.29198 0.00000 0.00000 50 6 Si 1S 0.00685 -0.01213 -0.00713 0.00000 0.00000 51 2S -0.01511 0.02880 0.01744 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00960 -0.00878 53 2PY -0.01773 0.01236 -0.00809 0.00000 0.00000 54 2PZ 0.01727 0.01169 -0.00970 0.00000 0.00000 55 3S 0.29623 -0.38759 -0.28390 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 -0.03540 0.02806 57 3PY 0.13659 -0.15952 -0.00122 0.00000 0.00000 58 3PZ -0.02945 -0.10228 0.00759 0.00000 0.00000 59 4S 0.05996 -0.08636 -0.00471 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 -0.05222 0.15757 61 4PY 0.04638 0.19731 0.13170 0.00000 0.00000 62 4PZ -0.15403 -0.00049 0.14841 0.00000 0.00000 63 5XX -0.18564 0.15670 0.21349 0.00000 0.00000 64 5YY 0.15650 -0.05198 -0.04875 0.00000 0.00000 65 5ZZ -0.20274 0.06503 0.05848 0.00000 0.00000 66 5XY 0.00000 0.00000 0.00000 0.28367 -0.25484 67 5XZ 0.00000 0.00000 0.00000 -0.06702 0.06941 68 5YZ 0.02214 -0.25513 -0.15861 0.00000 0.00000 69 7 H 1S -0.03404 -0.08091 -0.01826 0.00000 0.00000 70 2S 0.09554 0.19519 0.04154 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.49350 -0.52490 72 3PY 0.28687 -0.13299 -0.22919 0.00000 0.00000 73 3PZ 0.43972 -0.20744 -0.36026 0.00000 0.00000 74 8 H 1S 0.05388 -0.01600 -0.04651 0.03057 -0.03339 75 2S -0.13876 0.02992 0.11115 -0.05955 0.10120 76 3PX -0.11201 0.06164 0.16407 0.05309 -0.07118 77 3PY -0.19534 -0.41336 -0.28294 0.35738 -0.34321 78 3PZ 0.16002 -0.00955 -0.22699 -0.05889 0.08090 79 9 H 1S 0.05388 -0.01600 -0.04651 -0.03057 0.03339 80 2S -0.13876 0.02992 0.11115 0.05955 -0.10120 81 3PX 0.11201 -0.06164 -0.16407 0.05309 -0.07118 82 3PY -0.19534 -0.41336 -0.28294 -0.35738 0.34321 83 3PZ 0.16002 -0.00955 -0.22699 0.05889 -0.08090 71 72 73 74 75 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.23091 2.25253 2.28514 2.33888 2.55705 1 1 Si 1S -0.00794 -0.00609 -0.03701 0.04253 0.02470 2 2S 0.02130 -0.01422 0.11506 -0.14813 -0.09740 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.02223 0.01027 -0.06443 0.05507 -0.08726 5 2PZ 0.01727 0.00694 0.04584 -0.04063 0.05401 6 3S -0.27022 -0.31829 -1.33276 1.51151 0.98296 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.15748 -0.02746 0.43227 -0.35983 0.58002 9 3PZ 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0.10131 -0.27183 0.17471 0.26558 -0.28274 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY -0.11218 0.18020 0.27521 0.25231 -0.29231 73 3PZ -0.18556 0.21384 0.10520 -0.04733 0.28841 74 8 H 1S 0.00824 -0.04802 -0.07809 -0.09489 -0.01362 75 2S -0.01374 0.23553 0.24864 0.35974 -0.28522 76 3PX -0.24268 0.23372 0.15335 0.15659 -0.33828 77 3PY 0.03488 0.20731 0.17946 0.09258 0.06735 78 3PZ 0.40850 -0.36756 0.07835 0.16307 -0.20818 79 9 H 1S 0.00824 -0.04802 -0.07809 -0.09489 -0.01362 80 2S -0.01374 0.23553 0.24864 0.35974 -0.28522 81 3PX 0.24268 -0.23372 -0.15335 -0.15659 0.33828 82 3PY 0.03488 0.20731 0.17946 0.09258 0.06735 83 3PZ 0.40850 -0.36756 0.07835 0.16307 -0.20818 76 77 78 79 80 (B2)--V (B1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 2.61269 2.76948 2.78301 2.78679 2.79692 1 1 Si 1S 0.02166 0.00000 0.00299 -0.00305 0.00000 2 2S -0.07423 0.00000 -0.01002 0.02104 0.00000 3 2PX 0.00000 -0.10286 0.00000 0.00000 -0.10297 4 2PY -0.08282 0.00000 -0.05736 -0.05870 0.00000 5 2PZ 0.06346 0.00000 -0.08184 -0.08662 0.00000 6 3S 0.87773 0.00000 0.14365 -0.13984 0.00000 7 3PX 0.00000 0.59228 0.00000 0.00000 0.59818 8 3PY 0.53185 0.00000 0.33486 0.32801 0.00000 9 3PZ -0.41952 0.00000 0.47174 0.50759 0.00000 10 4S -0.03534 0.00000 -0.03364 -0.14740 0.00000 11 4PX 0.00000 0.07336 0.00000 0.00000 0.07186 12 4PY 0.13628 0.00000 0.05374 0.15721 0.00000 13 4PZ -0.00520 0.00000 0.06150 0.13587 0.00000 14 5XX -0.06063 0.00000 -0.41176 -0.27502 0.00000 15 5YY -0.51754 0.00000 0.29361 0.42024 0.00000 16 5ZZ -0.31150 0.00000 -0.05237 0.09218 0.00000 17 5XY 0.00000 -0.01408 0.00000 0.00000 -0.00175 18 5XZ 0.00000 -0.48276 0.00000 0.00000 -0.50328 19 5YZ 0.41038 0.00000 0.29552 0.26687 0.00000 20 2 H 1S -0.02226 0.14310 0.07799 0.06936 0.13107 21 2S -0.24057 0.31908 0.20446 0.25703 0.34950 22 3PX -0.32190 0.49307 0.30683 0.31234 0.50125 23 3PY -0.04356 -0.00058 -0.02211 -0.02596 -0.00561 24 3PZ -0.18909 0.37528 0.19560 0.18218 0.37189 25 3 H 1S -0.01196 0.00000 -0.15919 -0.14406 0.00000 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4XX -0.01381 45 4YY 0.01341 46 4ZZ -0.00140 47 4XY 0.00029 48 4XZ 0.00217 49 4YZ 0.00554 50 6 Si 1S 1.99870 51 2S 1.99061 52 2PX 1.98872 53 2PY 1.98703 54 2PZ 1.98789 55 3S 1.07397 56 3PX 0.65804 57 3PY 0.51684 58 3PZ 0.57647 59 4S 0.16726 60 4PX 0.12598 61 4PY 0.07448 62 4PZ 0.09614 63 5XX 0.00069 64 5YY 0.00842 65 5ZZ -0.02133 66 5XY 0.01267 67 5XZ 0.06158 68 5YZ 0.04941 69 7 H 1S 0.51626 70 2S 0.56362 71 3PX 0.00038 72 3PY 0.00347 73 3PZ 0.00190 74 8 H 1S 0.51768 75 2S 0.57825 76 3PX 0.00353 77 3PY 0.00031 78 3PZ 0.00190 79 9 H 1S 0.51768 80 2S 0.57825 81 3PX 0.00353 82 3PY 0.00031 83 3PZ 0.00190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.958947 0.373331 0.377184 0.373331 0.297824 -0.018171 2 H 0.373331 0.791039 -0.017940 -0.025471 -0.015759 -0.006119 3 H 0.377184 -0.017940 0.752146 -0.017940 -0.011149 0.003375 4 H 0.373331 -0.025471 -0.017940 0.791039 -0.015759 -0.006119 5 O 0.297824 -0.015759 -0.011149 -0.015759 8.204546 0.297824 6 Si -0.018171 -0.006119 0.003375 -0.006119 0.297824 11.958947 7 H 0.003375 -0.000021 -0.000003 -0.000021 -0.011149 0.377184 8 H -0.006119 0.003036 -0.000021 -0.000420 -0.015759 0.373331 9 H -0.006119 -0.000420 -0.000021 0.003036 -0.015759 0.373331 7 8 9 1 Si 0.003375 -0.006119 -0.006119 2 H -0.000021 0.003036 -0.000420 3 H -0.000003 -0.000021 -0.000021 4 H -0.000021 -0.000420 0.003036 5 O -0.011149 -0.015759 -0.015759 6 Si 0.377184 0.373331 0.373331 7 H 0.752146 -0.017940 -0.017940 8 H -0.017940 0.791039 -0.025471 9 H -0.017940 -0.025471 0.791039 Mulliken charges: 1 1 Si 0.646417 2 H -0.101677 3 H -0.085632 4 H -0.101677 5 O -0.714861 6 Si 0.646417 7 H -0.085632 8 H -0.101677 9 H -0.101677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.357430 5 O -0.714861 6 Si 0.357430 Electronic spatial extent (au): = 448.4250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4526 Tot= 1.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5160 YY= -31.5399 ZZ= -37.0796 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8041 YY= 3.1719 ZZ= -2.3678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9797 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4439 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.1478 YYYY= -486.9853 ZZZZ= -107.6265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.4286 XXZZ= -31.8929 YYZZ= -98.6634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.539876411821D+02 E-N=-1.870913152979D+03 KE= 6.547171404200D+02 Symmetry A1 KE= 3.310635397468D+02 Symmetry A2 KE= 2.612620888782D+01 Symmetry B1 KE= 3.019027450291D+01 Symmetry B2 KE= 2.673371172825D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -66.162242 92.103902 2 (A1)--O -66.162217 92.107436 3 (A1)--O -19.147364 29.033466 4 (B2)--O -5.309014 13.111331 5 (A1)--O -5.308979 13.117881 6 (A1)--O -3.668753 12.141913 7 (B2)--O -3.668750 12.142786 8 (B2)--O -3.666936 12.148257 9 (A1)--O -3.666918 12.150839 10 (A2)--O -3.666758 12.150291 11 (B1)--O -3.666750 12.151447 12 (A1)--O -0.932337 2.705920 13 (B2)--O -0.552385 1.398275 14 (A1)--O -0.535385 1.319243 15 (B2)--O -0.392652 1.720505 16 (A1)--O -0.389548 1.148989 17 (B1)--O -0.389208 1.028549 18 (A2)--O -0.352679 0.912813 19 (B2)--O -0.347177 1.043503 20 (A1)--O -0.318936 1.806082 21 (B1)--O -0.288930 1.915141 22 (A1)--V -0.023014 1.191589 23 (B2)--V 0.039987 1.014604 24 (A1)--V 0.045872 0.854955 25 (A2)--V 0.066673 0.648079 26 (B1)--V 0.092140 0.882950 27 (B2)--V 0.107547 1.180798 28 (A1)--V 0.109978 1.747627 29 (B2)--V 0.154548 1.407929 30 (A1)--V 0.182158 0.814940 31 (B1)--V 0.214455 1.567232 32 (A1)--V 0.221631 1.498975 33 (B2)--V 0.222882 1.637712 34 (A2)--V 0.242664 1.589161 35 (B2)--V 0.278955 1.766416 36 (B2)--V 0.333399 1.171740 37 (A1)--V 0.336151 1.946813 38 (A1)--V 0.528499 1.757502 39 (B1)--V 0.540402 1.813518 40 (A2)--V 0.568252 1.550235 41 (B1)--V 0.636175 1.504621 42 (B2)--V 0.637426 1.698302 43 (A1)--V 0.669944 1.534386 44 (A2)--V 0.672672 1.505976 45 (B2)--V 0.680280 1.530050 46 (A1)--V 0.745555 2.136013 47 (B2)--V 0.769733 2.087114 48 (A1)--V 0.958325 2.512569 49 (B2)--V 1.048090 2.642427 50 (B1)--V 1.049277 3.242683 51 (A1)--V 1.095971 3.031717 52 (B1)--V 1.132507 2.753006 53 (A1)--V 1.143818 2.773416 54 (A2)--V 1.173099 2.604646 55 (B2)--V 1.195416 2.687245 56 (B2)--V 1.258429 3.184905 57 (A1)--V 1.412116 2.557761 58 (B1)--V 1.836402 2.855126 59 (A2)--V 1.841627 2.849381 60 (A1)--V 1.858493 2.901765 61 (B1)--V 1.967729 2.751912 62 (A2)--V 1.967860 2.752053 63 (B2)--V 2.082018 2.908368 64 (A2)--V 2.111663 2.991750 65 (B1)--V 2.114186 2.969501 66 (A1)--V 2.127326 3.038112 67 (A1)--V 2.164966 3.102737 68 (B2)--V 2.170935 3.016923 69 (B1)--V 2.224204 3.065830 70 (A2)--V 2.227083 3.049866 71 (A1)--V 2.230910 3.147543 72 (B2)--V 2.252533 3.078765 73 (A1)--V 2.285138 4.151869 74 (B2)--V 2.338875 4.341998 75 (A1)--V 2.557052 3.972623 76 (B2)--V 2.612695 4.049064 77 (B1)--V 2.769476 3.932322 78 (A1)--V 2.783014 3.937302 79 (B2)--V 2.786789 3.953481 80 (A2)--V 2.796917 3.959475 81 (B2)--V 3.025564 8.029775 82 (A1)--V 3.065860 7.933171 83 (A1)--V 3.715919 10.149283 Total kinetic energy from orbitals= 6.547171404200D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 21119 in NPA, 27905 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.45599 2 Si 1 S Cor( 2S) 1.99868 -5.90796 3 Si 1 S Val( 3S) 1.00792 -0.24602 4 Si 1 S Ryd( 4S) 0.00119 0.29586 5 Si 1 S Ryd( 5S) 0.00002 2.94946 6 Si 1 px Cor( 2p) 1.99991 -3.66108 7 Si 1 px Val( 3p) 0.71098 0.00866 8 Si 1 px Ryd( 4p) 0.00361 0.20347 9 Si 1 py Cor( 2p) 1.99975 -3.66236 10 Si 1 py Val( 3p) 0.49247 0.00612 11 Si 1 py Ryd( 4p) 0.00174 0.26099 12 Si 1 pz Cor( 2p) 1.99984 -3.66185 13 Si 1 pz Val( 3p) 0.58794 0.00545 14 Si 1 pz Ryd( 4p) 0.00124 0.22868 15 Si 1 dxy Ryd( 3d) 0.00328 0.71221 16 Si 1 dxz Ryd( 3d) 0.01226 1.00665 17 Si 1 dyz Ryd( 3d) 0.00824 1.04975 18 Si 1 dx2y2 Ryd( 3d) 0.01020 1.02430 19 Si 1 dz2 Ryd( 3d) 0.00234 0.74887 20 H 2 S Val( 1S) 1.20419 -0.15788 21 H 2 S Ryd( 2S) 0.00065 0.86938 22 H 2 px Ryd( 2p) 0.00105 2.41532 23 H 2 py Ryd( 2p) 0.00004 2.09196 24 H 2 pz Ryd( 2p) 0.00045 2.25182 25 H 3 S Val( 1S) 1.18915 -0.15259 26 H 3 S Ryd( 2S) 0.00034 0.86527 27 H 3 px Ryd( 2p) 0.00001 2.08436 28 H 3 py Ryd( 2p) 0.00090 2.41827 29 H 3 pz Ryd( 2p) 0.00059 2.24671 30 H 4 S Val( 1S) 1.20419 -0.15788 31 H 4 S Ryd( 2S) 0.00065 0.86938 32 H 4 px Ryd( 2p) 0.00105 2.41532 33 H 4 py Ryd( 2p) 0.00004 2.09196 34 H 4 pz Ryd( 2p) 0.00045 2.25182 35 O 5 S Cor( 1S) 1.99995 -18.98912 36 O 5 S Val( 2S) 1.81990 -0.94783 37 O 5 S Ryd( 3S) 0.00038 1.42669 38 O 5 S Ryd( 4S) 0.00000 3.65253 39 O 5 px Val( 2p) 1.90204 -0.28290 40 O 5 px Ryd( 3p) 0.00053 0.99617 41 O 5 py Val( 2p) 1.62567 -0.31844 42 O 5 py Ryd( 3p) 0.00054 1.16024 43 O 5 pz Val( 2p) 1.75292 -0.30687 44 O 5 pz Ryd( 3p) 0.00075 1.01986 45 O 5 dxy Ryd( 3d) 0.00001 1.85167 46 O 5 dxz Ryd( 3d) 0.00166 1.83833 47 O 5 dyz Ryd( 3d) 0.00219 2.22492 48 O 5 dx2y2 Ryd( 3d) 0.00063 2.06641 49 O 5 dz2 Ryd( 3d) 0.00215 1.85479 50 Si 6 S Cor( 1S) 2.00000 -65.45599 51 Si 6 S Cor( 2S) 1.99868 -5.90796 52 Si 6 S Val( 3S) 1.00792 -0.24602 53 Si 6 S Ryd( 4S) 0.00119 0.29586 54 Si 6 S Ryd( 5S) 0.00002 2.94946 55 Si 6 px Cor( 2p) 1.99991 -3.66108 56 Si 6 px Val( 3p) 0.71098 0.00866 57 Si 6 px Ryd( 4p) 0.00361 0.20347 58 Si 6 py Cor( 2p) 1.99975 -3.66236 59 Si 6 py Val( 3p) 0.49247 0.00612 60 Si 6 py Ryd( 4p) 0.00174 0.26099 61 Si 6 pz Cor( 2p) 1.99984 -3.66185 62 Si 6 pz Val( 3p) 0.58794 0.00545 63 Si 6 pz Ryd( 4p) 0.00124 0.22868 64 Si 6 dxy Ryd( 3d) 0.00328 0.71221 65 Si 6 dxz Ryd( 3d) 0.01226 1.00665 66 Si 6 dyz Ryd( 3d) 0.00824 1.04975 67 Si 6 dx2y2 Ryd( 3d) 0.01020 1.02430 68 Si 6 dz2 Ryd( 3d) 0.00234 0.74887 69 H 7 S Val( 1S) 1.18915 -0.15259 70 H 7 S Ryd( 2S) 0.00034 0.86527 71 H 7 px Ryd( 2p) 0.00001 2.08436 72 H 7 py Ryd( 2p) 0.00090 2.41827 73 H 7 pz Ryd( 2p) 0.00059 2.24671 74 H 8 S Val( 1S) 1.20419 -0.15788 75 H 8 S Ryd( 2S) 0.00065 0.86938 76 H 8 px Ryd( 2p) 0.00105 2.41532 77 H 8 py Ryd( 2p) 0.00004 2.09196 78 H 8 pz Ryd( 2p) 0.00045 2.25182 79 H 9 S Val( 1S) 1.20419 -0.15788 80 H 9 S Ryd( 2S) 0.00065 0.86938 81 H 9 px Ryd( 2p) 0.00105 2.41532 82 H 9 py Ryd( 2p) 0.00004 2.09196 83 H 9 pz Ryd( 2p) 0.00045 2.25182 WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.15841 9.99817 2.79930 0.04411 12.84159 H 2 -0.20638 0.00000 1.20419 0.00220 1.20638 H 3 -0.19099 0.00000 1.18915 0.00184 1.19099 H 4 -0.20638 0.00000 1.20419 0.00220 1.20638 O 5 -1.10932 1.99995 7.10053 0.00885 9.10932 Si 6 1.15841 9.99817 2.79930 0.04411 12.84159 H 7 -0.19099 0.00000 1.18915 0.00184 1.19099 H 8 -0.20638 0.00000 1.20419 0.00220 1.20638 H 9 -0.20638 0.00000 1.20419 0.00220 1.20638 ======================================================================= * Total * 0.00000 21.99629 19.89417 0.10954 42.00000 Natural Population -------------------------------------------------------- Core 21.99629 ( 99.9831% of 22) Valence 19.89417 ( 99.4708% of 20) Natural Minimal Basis 41.89046 ( 99.7392% of 42) Natural Rydberg Basis 0.10954 ( 0.2608% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.01)3p( 1.79)3d( 0.04)4p( 0.01) H 2 1S( 1.20) H 3 1S( 1.19) H 4 1S( 1.20) O 5 [core]2S( 1.82)2p( 5.28)3d( 0.01) Si 6 [core]3S( 1.01)3p( 1.79)3d( 0.04)4p( 0.01) H 7 1S( 1.19) H 8 1S( 1.20) H 9 1S( 1.20) 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 41.68186 0.31814 11 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 -------------------------------------------------------- Core 21.99626 ( 99.983% of 22) Valence Lewis 19.68560 ( 98.428% of 20) ================== ============================ Total Lewis 41.68186 ( 99.243% of 42) ----------------------------------------------------- Valence non-Lewis 0.27222 ( 0.648% of 42) Rydberg non-Lewis 0.04592 ( 0.109% of 42) ================== ============================ Total non-Lewis 0.31814 ( 0.757% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97649) BD ( 1)Si 1 - H 2 ( 39.76%) 0.6306*Si 1 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 -0.7016 0.0184 0.0001 -0.0083 -0.0111 -0.0001 -0.4900 0.0057 -0.0037 0.0863 0.0031 0.0617 0.0045 ( 60.24%) 0.7761* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0277 0.0002 0.0189 2. (1.98276) BD ( 1)Si 1 - H 3 ( 40.53%) 0.6367*Si 1 s( 27.01%)p 2.66( 71.99%)d 0.04( 1.00%) 0.0000 -0.0001 0.5193 -0.0212 0.0002 0.0000 0.0000 0.0000 0.0001 0.6726 0.0056 -0.0001 0.5171 -0.0081 0.0000 0.0000 0.0813 -0.0578 -0.0038 ( 59.47%) 0.7712* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0000 -0.0268 -0.0201 3. (1.97649) BD ( 1)Si 1 - H 4 ( 39.76%) 0.6306*Si 1 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 0.7016 -0.0184 0.0001 -0.0083 -0.0111 -0.0001 -0.4900 0.0057 0.0037 -0.0863 0.0031 0.0617 0.0045 ( 60.24%) 0.7761* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0277 0.0002 0.0189 4. (1.97535) BD ( 1)Si 1 - O 5 ( 18.18%) 0.4264*Si 1 s( 21.79%)p 3.52( 76.76%)d 0.07( 1.44%) 0.0000 0.0001 0.4668 0.0006 -0.0013 0.0000 0.0000 0.0000 -0.0002 -0.7286 -0.0463 0.0002 0.4842 -0.0102 0.0000 0.0000 -0.0889 -0.0801 -0.0114 ( 81.82%) 0.9045* O 5 s( 20.53%)p 3.86( 79.36%)d 0.01( 0.11%) -0.0001 0.4531 -0.0019 -0.0005 0.0000 0.0000 0.7066 0.0008 -0.5423 0.0095 0.0000 0.0000 -0.0256 -0.0110 0.0181 5. (1.97535) BD ( 1) O 5 -Si 6 ( 81.82%) 0.9045* O 5 s( 20.53%)p 3.86( 79.36%)d 0.01( 0.11%) 0.0001 -0.4531 0.0019 0.0005 0.0000 0.0000 0.7066 0.0008 0.5423 -0.0095 0.0000 0.0000 -0.0256 0.0110 -0.0181 ( 18.18%) 0.4264*Si 6 s( 21.79%)p 3.52( 76.76%)d 0.07( 1.44%) 0.0000 -0.0001 -0.4668 -0.0006 0.0013 0.0000 0.0000 0.0000 -0.0002 -0.7286 -0.0463 -0.0002 -0.4842 0.0102 0.0000 0.0000 -0.0889 0.0801 0.0114 6. (1.98276) BD ( 1)Si 6 - H 7 ( 40.53%) 0.6367*Si 6 s( 27.01%)p 2.66( 71.99%)d 0.04( 1.00%) 0.0000 -0.0001 0.5193 -0.0212 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.6726 -0.0056 -0.0001 0.5171 -0.0081 0.0000 0.0000 -0.0813 -0.0578 -0.0038 ( 59.47%) 0.7712* H 7 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0000 0.0268 -0.0201 7. (1.97649) BD ( 1)Si 6 - H 8 ( 39.76%) 0.6306*Si 6 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 -0.7016 0.0184 -0.0001 0.0083 0.0111 -0.0001 -0.4900 0.0057 0.0037 0.0863 -0.0031 0.0617 0.0045 ( 60.24%) 0.7761* H 8 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0277 -0.0002 0.0189 8. (1.97649) BD ( 1)Si 6 - H 9 ( 39.76%) 0.6306*Si 6 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 0.7016 -0.0184 -0.0001 0.0083 0.0111 -0.0001 -0.4900 0.0057 -0.0037 -0.0863 -0.0031 0.0617 0.0045 ( 60.24%) 0.7761* H 9 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0277 -0.0002 0.0189 9. (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 10. (1.99867) CR ( 2)Si 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99991) 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 12. (1.99975) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99983) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99995) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Si 6 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 16. (1.99867) CR ( 2)Si 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99991) CR ( 3)Si 6 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 18. (1.99975) CR ( 4)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 5)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.95966) LP ( 1) O 5 s( 58.88%)p 0.70( 41.05%)d 0.00( 0.06%) 0.0001 0.7673 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.6407 0.0068 0.0000 0.0000 0.0000 -0.0104 -0.0232 21. (1.90373) LP ( 2) O 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0000 0.0000 0.0000 22. (0.01064) RY*( 1)Si 1 s( 0.00%)p 1.00( 33.02%)d 2.03( 66.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0923 0.5671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5501 0.6060 0.0000 0.0000 0.0000 23. (0.00719) RY*( 2)Si 1 s( 5.11%)p 2.27( 11.61%)d16.28( 83.27%) 0.0000 0.0000 0.0104 0.2236 0.0321 0.0000 0.0000 0.0000 0.0000 0.0402 0.1090 0.0000 0.0872 0.3083 0.0000 0.0000 -0.4571 0.5467 0.5700 24. (0.00133) RY*( 3)Si 1 s( 26.82%)p 2.17( 58.31%)d 0.55( 14.88%) 0.0000 0.0000 -0.0161 0.5097 -0.0901 0.0000 0.0000 0.0000 0.0000 0.0744 -0.5109 0.0000 -0.0048 -0.5626 0.0000 0.0000 -0.3731 0.0015 -0.0978 25. (0.00048) RY*( 4)Si 1 s( 24.47%)p 1.39( 34.05%)d 1.69( 41.47%) 0.0000 0.0000 -0.0115 0.4911 0.0588 0.0000 0.0000 0.0000 0.0000 -0.0520 -0.3889 0.0000 0.0483 0.4293 0.0000 0.0000 0.5712 0.2585 -0.1472 26. (0.00030) RY*( 5)Si 1 s( 0.00%)p 1.00( 56.62%)d 0.77( 43.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.7525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6483 -0.1161 0.0000 0.0000 0.0000 27. (0.00006) RY*( 6)Si 1 s( 22.21%)p 1.19( 26.45%)d 2.31( 51.34%) 28. (0.00002) RY*( 7)Si 1 s( 19.82%)p 3.11( 61.68%)d 0.93( 18.50%) 29. (0.00000) RY*( 8)Si 1 s( 94.88%)p 0.04( 4.14%)d 0.01( 0.97%) 30. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00( 11.85%)d 7.44( 88.15%) 31. (0.00000) RY*(10)Si 1 s( 6.72%)p 1.03( 6.93%)d12.86( 86.35%) 32. (0.00070) RY*( 1) H 2 s( 93.48%)p 0.07( 6.52%) 0.0034 0.9668 -0.2135 -0.1393 -0.0167 33. (0.00006) RY*( 2) H 2 s( 6.20%)p15.12( 93.80%) 34. (0.00001) RY*( 3) H 2 s( 0.27%)p99.99( 99.73%) 35. (0.00001) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 36. (0.00036) RY*( 1) H 3 s( 95.01%)p 0.05( 4.99%) 0.0053 0.9747 0.0000 0.0850 0.2065 37. (0.00007) RY*( 2) H 3 s( 5.07%)p18.72( 94.93%) 38. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 39. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 40. (0.00070) RY*( 1) H 4 s( 93.48%)p 0.07( 6.52%) 0.0034 0.9668 0.2135 -0.1393 -0.0167 41. (0.00006) RY*( 2) H 4 s( 6.20%)p15.12( 93.80%) 42. (0.00001) RY*( 3) H 4 s( 0.27%)p99.99( 99.73%) 43. (0.00001) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 44. (0.00057) RY*( 1) O 5 s( 0.00%)p 1.00( 95.75%)d 0.04( 4.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.9785 0.0000 0.0000 0.0000 0.0000 0.2062 0.0000 0.0000 45. (0.00049) RY*( 2) O 5 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0000 46. (0.00050) RY*( 3) O 5 s( 53.03%)p 0.81( 43.19%)d 0.07( 3.79%) 0.0000 -0.0104 0.7281 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0076 0.6571 0.0000 0.0000 0.0000 -0.1427 0.1323 47. (0.00026) RY*( 4) O 5 s( 46.41%)p 1.10( 51.10%)d 0.05( 2.49%) 0.0000 0.0136 0.6811 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.7148 0.0000 0.0000 0.0000 0.1549 -0.0296 48. (0.00001) RY*( 5) O 5 s( 0.00%)p 1.00( 4.38%)d21.83( 95.62%) 49. (0.00001) RY*( 6) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 51. (0.00000) RY*( 8) O 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 52. (0.00000) RY*( 9) O 5 s( 0.02%)p99.99( 4.51%)d99.99( 95.47%) 53. (0.00000) RY*(10) O 5 s( 0.59%)p 2.21( 1.31%)d99.99( 98.10%) 54. (0.01064) RY*( 1)Si 6 s( 0.00%)p 1.00( 33.02%)d 2.03( 66.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0923 0.5671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5501 0.6060 0.0000 0.0000 0.0000 55. (0.00719) RY*( 2)Si 6 s( 5.11%)p 2.27( 11.61%)d16.28( 83.27%) 0.0000 0.0000 0.0104 0.2236 0.0321 0.0000 0.0000 0.0000 0.0000 -0.0402 -0.1090 0.0000 0.0872 0.3083 0.0000 0.0000 0.4571 0.5467 0.5700 56. (0.00133) RY*( 3)Si 6 s( 26.82%)p 2.17( 58.31%)d 0.55( 14.88%) 0.0000 0.0000 -0.0161 0.5097 -0.0901 0.0000 0.0000 0.0000 0.0000 -0.0744 0.5109 0.0000 -0.0048 -0.5626 0.0000 0.0000 0.3731 0.0015 -0.0978 57. (0.00048) RY*( 4)Si 6 s( 24.47%)p 1.39( 34.05%)d 1.69( 41.47%) 0.0000 0.0000 -0.0115 0.4911 0.0588 0.0000 0.0000 0.0000 0.0000 0.0520 0.3889 0.0000 0.0483 0.4293 0.0000 0.0000 -0.5712 0.2585 -0.1472 58. (0.00030) RY*( 5)Si 6 s( 0.00%)p 1.00( 56.62%)d 0.77( 43.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.7525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6483 0.1161 0.0000 0.0000 0.0000 59. (0.00006) RY*( 6)Si 6 s( 22.21%)p 1.19( 26.45%)d 2.31( 51.34%) 60. (0.00002) RY*( 7)Si 6 s( 19.82%)p 3.11( 61.68%)d 0.93( 18.50%) 61. (0.00000) RY*( 8)Si 6 s( 94.88%)p 0.04( 4.14%)d 0.01( 0.97%) 62. (0.00000) RY*( 9)Si 6 s( 0.00%)p 1.00( 11.85%)d 7.44( 88.15%) 63. (0.00000) RY*(10)Si 6 s( 6.72%)p 1.03( 6.93%)d12.86( 86.35%) 64. (0.00036) RY*( 1) H 7 s( 95.01%)p 0.05( 4.99%) 0.0053 0.9747 0.0000 -0.0850 0.2065 65. (0.00007) RY*( 2) H 7 s( 5.07%)p18.72( 94.93%) 66. (0.00001) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 67. (0.00001) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00070) RY*( 1) H 8 s( 93.48%)p 0.07( 6.52%) 0.0034 0.9668 -0.2135 0.1393 -0.0167 69. (0.00006) RY*( 2) H 8 s( 6.20%)p15.12( 93.80%) 70. (0.00001) RY*( 3) H 8 s( 0.27%)p99.99( 99.73%) 71. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 72. (0.00070) RY*( 1) H 9 s( 93.48%)p 0.07( 6.52%) 0.0034 0.9668 0.2135 0.1393 -0.0167 73. (0.00006) RY*( 2) H 9 s( 6.20%)p15.12( 93.80%) 74. (0.00001) RY*( 3) H 9 s( 0.27%)p99.99( 99.73%) 75. (0.00001) RY*( 4) H 9 s( 0.16%)p99.99( 99.84%) 76. (0.03776) BD*( 1)Si 1 - H 2 ( 60.24%) 0.7761*Si 1 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 -0.7016 0.0184 0.0001 -0.0083 -0.0111 -0.0001 -0.4900 0.0057 -0.0037 0.0863 0.0031 0.0617 0.0045 ( 39.76%) -0.6306* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0277 0.0002 0.0189 77. (0.02824) BD*( 1)Si 1 - H 3 ( 59.47%) 0.7712*Si 1 s( 27.01%)p 2.66( 71.99%)d 0.04( 1.00%) 0.0000 -0.0001 0.5193 -0.0212 0.0002 0.0000 0.0000 0.0000 0.0001 0.6726 0.0056 -0.0001 0.5171 -0.0081 0.0000 0.0000 0.0813 -0.0578 -0.0038 ( 40.53%) -0.6367* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0000 -0.0268 -0.0201 78. (0.03776) BD*( 1)Si 1 - H 4 ( 60.24%) 0.7761*Si 1 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 0.7016 -0.0184 0.0001 -0.0083 -0.0111 -0.0001 -0.4900 0.0057 0.0037 -0.0863 0.0031 0.0617 0.0045 ( 39.76%) -0.6306* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0277 0.0002 0.0189 79. (0.03235) BD*( 1)Si 1 - O 5 ( 81.82%) 0.9045*Si 1 s( 21.79%)p 3.52( 76.76%)d 0.07( 1.44%) 0.0000 0.0001 0.4668 0.0006 -0.0013 0.0000 0.0000 0.0000 -0.0002 -0.7286 -0.0463 0.0002 0.4842 -0.0102 0.0000 0.0000 -0.0889 -0.0801 -0.0114 ( 18.18%) -0.4264* O 5 s( 20.53%)p 3.86( 79.36%)d 0.01( 0.11%) -0.0001 0.4531 -0.0019 -0.0005 0.0000 0.0000 0.7066 0.0008 -0.5423 0.0095 0.0000 0.0000 -0.0256 -0.0110 0.0181 80. (0.03235) BD*( 1) O 5 -Si 6 ( 18.18%) 0.4264* O 5 s( 20.53%)p 3.86( 79.36%)d 0.01( 0.11%) -0.0001 0.4531 -0.0019 -0.0005 0.0000 0.0000 -0.7066 -0.0008 -0.5423 0.0095 0.0000 0.0000 0.0256 -0.0110 0.0181 ( 81.82%) -0.9045*Si 6 s( 21.79%)p 3.52( 76.76%)d 0.07( 1.44%) 0.0000 0.0001 0.4668 0.0006 -0.0013 0.0000 0.0000 0.0000 0.0002 0.7286 0.0463 0.0002 0.4842 -0.0102 0.0000 0.0000 0.0889 -0.0801 -0.0114 81. (0.02824) BD*( 1)Si 6 - H 7 ( 59.47%) 0.7712*Si 6 s( 27.01%)p 2.66( 71.99%)d 0.04( 1.00%) 0.0000 -0.0001 0.5193 -0.0212 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.6726 -0.0056 -0.0001 0.5171 -0.0081 0.0000 0.0000 -0.0813 -0.0578 -0.0038 ( 40.53%) -0.6367* H 7 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0000 0.0268 -0.0201 82. (0.03776) BD*( 1)Si 6 - H 8 ( 60.24%) 0.7761*Si 6 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 -0.7016 0.0184 -0.0001 0.0083 0.0111 -0.0001 -0.4900 0.0057 0.0037 0.0863 -0.0031 0.0617 0.0045 ( 39.76%) -0.6306* H 8 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0277 -0.0002 0.0189 83. (0.03776) BD*( 1)Si 6 - H 9 ( 60.24%) 0.7761*Si 6 s( 25.58%)p 2.86( 73.29%)d 0.04( 1.13%) 0.0000 -0.0001 0.5057 0.0107 0.0003 0.0000 0.7016 -0.0184 -0.0001 0.0083 0.0111 -0.0001 -0.4900 0.0057 -0.0037 -0.0863 -0.0031 0.0617 0.0045 ( 39.76%) -0.6306* H 9 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0277 -0.0002 0.0189 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 125.3 180.0 125.3 181.6 1.3 -- -- -- 2. BD ( 1)Si 1 - H 3 54.7 90.0 53.1 90.0 1.6 -- -- -- 3. BD ( 1)Si 1 - H 4 125.3 0.0 125.3 358.4 1.3 -- -- -- 4. BD ( 1)Si 1 - O 5 54.7 270.0 58.5 270.0 3.8 127.0 90.0 1.7 5. BD ( 1) O 5 -Si 6 125.3 270.0 127.0 270.0 1.7 58.5 90.0 3.8 6. BD ( 1)Si 6 - H 7 54.7 270.0 53.1 270.0 1.6 -- -- -- 7. BD ( 1)Si 6 - H 8 125.3 180.0 125.3 178.4 1.3 -- -- -- 8. BD ( 1)Si 6 - H 9 125.3 0.0 125.3 1.6 1.3 -- -- -- 20. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 5 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 77. BD*( 1)Si 1 - H 3 2.10 0.70 0.034 1. BD ( 1)Si 1 - H 2 / 78. BD*( 1)Si 1 - H 4 2.31 0.70 0.036 1. BD ( 1)Si 1 - H 2 / 79. BD*( 1)Si 1 - O 5 6.65 0.55 0.054 1. BD ( 1)Si 1 - H 2 / 80. BD*( 1) O 5 -Si 6 0.75 0.55 0.018 2. BD ( 1)Si 1 - H 3 / 76. BD*( 1)Si 1 - H 2 2.15 0.70 0.035 2. BD ( 1)Si 1 - H 3 / 78. BD*( 1)Si 1 - H 4 2.15 0.70 0.035 2. BD ( 1)Si 1 - H 3 / 79. BD*( 1)Si 1 - O 5 4.33 0.55 0.044 2. BD ( 1)Si 1 - H 3 / 80. BD*( 1) O 5 -Si 6 0.57 0.55 0.016 3. BD ( 1)Si 1 - H 4 / 76. BD*( 1)Si 1 - H 2 2.31 0.70 0.036 3. BD ( 1)Si 1 - H 4 / 77. BD*( 1)Si 1 - H 3 2.10 0.70 0.034 3. BD ( 1)Si 1 - H 4 / 79. BD*( 1)Si 1 - O 5 6.65 0.55 0.054 3. BD ( 1)Si 1 - H 4 / 80. BD*( 1) O 5 -Si 6 0.75 0.55 0.018 4. BD ( 1)Si 1 - O 5 / 55. RY*( 2)Si 6 0.63 1.41 0.027 4. BD ( 1)Si 1 - O 5 / 76. BD*( 1)Si 1 - H 2 1.65 0.86 0.034 4. BD ( 1)Si 1 - O 5 / 77. BD*( 1)Si 1 - H 3 1.70 0.87 0.034 4. BD ( 1)Si 1 - O 5 / 78. BD*( 1)Si 1 - H 4 1.65 0.86 0.034 4. BD ( 1)Si 1 - O 5 / 79. BD*( 1)Si 1 - O 5 0.82 0.72 0.022 4. BD ( 1)Si 1 - O 5 / 81. BD*( 1)Si 6 - H 7 1.62 0.87 0.033 5. BD ( 1) O 5 -Si 6 / 23. RY*( 2)Si 1 0.63 1.41 0.027 5. BD ( 1) O 5 -Si 6 / 77. BD*( 1)Si 1 - H 3 1.62 0.87 0.033 5. BD ( 1) O 5 -Si 6 / 80. BD*( 1) O 5 -Si 6 0.82 0.72 0.022 5. BD ( 1) O 5 -Si 6 / 81. BD*( 1)Si 6 - H 7 1.70 0.87 0.034 5. BD ( 1) O 5 -Si 6 / 82. BD*( 1)Si 6 - H 8 1.65 0.86 0.034 5. BD ( 1) O 5 -Si 6 / 83. BD*( 1)Si 6 - H 9 1.65 0.86 0.034 6. BD ( 1)Si 6 - H 7 / 79. BD*( 1)Si 1 - O 5 0.57 0.55 0.016 6. BD ( 1)Si 6 - H 7 / 80. BD*( 1) O 5 -Si 6 4.33 0.55 0.044 6. BD ( 1)Si 6 - H 7 / 82. BD*( 1)Si 6 - H 8 2.15 0.70 0.035 6. BD ( 1)Si 6 - H 7 / 83. BD*( 1)Si 6 - H 9 2.15 0.70 0.035 7. BD ( 1)Si 6 - H 8 / 79. BD*( 1)Si 1 - O 5 0.75 0.55 0.018 7. BD ( 1)Si 6 - H 8 / 80. BD*( 1) O 5 -Si 6 6.65 0.55 0.054 7. BD ( 1)Si 6 - H 8 / 81. BD*( 1)Si 6 - H 7 2.10 0.70 0.034 7. BD ( 1)Si 6 - H 8 / 83. BD*( 1)Si 6 - H 9 2.31 0.70 0.036 8. BD ( 1)Si 6 - H 9 / 79. BD*( 1)Si 1 - O 5 0.75 0.55 0.018 8. BD ( 1)Si 6 - H 9 / 80. BD*( 1) O 5 -Si 6 6.65 0.55 0.054 8. BD ( 1)Si 6 - H 9 / 81. BD*( 1)Si 6 - H 7 2.10 0.70 0.034 8. BD ( 1)Si 6 - H 9 / 82. BD*( 1)Si 6 - H 8 2.31 0.70 0.036 9. CR ( 1)Si 1 / 79. BD*( 1)Si 1 - O 5 0.77 65.57 0.202 10. CR ( 2)Si 1 / 79. BD*( 1)Si 1 - O 5 5.72 6.02 0.167 10. CR ( 2)Si 1 / 80. BD*( 1) O 5 -Si 6 1.39 6.02 0.082 15. CR ( 1)Si 6 / 80. BD*( 1) O 5 -Si 6 0.77 65.57 0.202 16. CR ( 2)Si 6 / 79. BD*( 1)Si 1 - O 5 1.39 6.02 0.082 16. CR ( 2)Si 6 / 80. BD*( 1) O 5 -Si 6 5.72 6.02 0.167 20. LP ( 1) O 5 / 23. RY*( 2)Si 1 1.11 1.45 0.036 20. LP ( 1) O 5 / 55. RY*( 2)Si 6 1.11 1.45 0.036 20. LP ( 1) O 5 / 77. BD*( 1)Si 1 - H 3 1.39 0.91 0.032 20. LP ( 1) O 5 / 81. BD*( 1)Si 6 - H 7 1.39 0.91 0.032 21. LP ( 2) O 5 / 22. RY*( 1)Si 1 2.42 0.94 0.043 21. LP ( 2) O 5 / 26. RY*( 5)Si 1 1.22 0.69 0.027 21. LP ( 2) O 5 / 54. RY*( 1)Si 6 2.42 0.94 0.043 21. LP ( 2) O 5 / 58. RY*( 5)Si 6 1.22 0.69 0.027 21. LP ( 2) O 5 / 76. BD*( 1)Si 1 - H 2 4.27 0.54 0.044 21. LP ( 2) O 5 / 78. BD*( 1)Si 1 - H 4 4.27 0.54 0.044 21. LP ( 2) O 5 / 82. BD*( 1)Si 6 - H 8 4.27 0.54 0.044 21. LP ( 2) O 5 / 83. BD*( 1)Si 6 - H 9 4.27 0.54 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6OSi2) 1. BD ( 1)Si 1 - H 2 1.97649 -0.43950 79(g),78(g),77(g),80(v) 2. BD ( 1)Si 1 - H 3 1.98276 -0.44172 79(g),76(g),78(g),80(v) 3. BD ( 1)Si 1 - H 4 1.97649 -0.43950 79(g),76(g),77(g),80(v) 4. BD ( 1)Si 1 - O 5 1.97535 -0.60819 77(g),76(g),78(g),81(v) 79(g),55(v) 5. BD ( 1) O 5 -Si 6 1.97535 -0.60819 81(g),82(g),83(g),77(v) 80(g),23(v) 6. BD ( 1)Si 6 - H 7 1.98276 -0.44172 80(g),82(g),83(g),79(v) 7. BD ( 1)Si 6 - H 8 1.97649 -0.43950 80(g),83(g),81(g),79(v) 8. BD ( 1)Si 6 - H 9 1.97649 -0.43950 80(g),82(g),81(g),79(v) 9. CR ( 1)Si 1 2.00000 -65.45599 79(g) 10. CR ( 2)Si 1 1.99867 -5.90799 79(g),80(v) 11. CR ( 3)Si 1 1.99991 -3.66108 12. CR ( 4)Si 1 1.99975 -3.66233 13. CR ( 5)Si 1 1.99983 -3.66183 14. CR ( 1) O 5 1.99995 -18.98916 15. CR ( 1)Si 6 2.00000 -65.45599 80(g) 16. CR ( 2)Si 6 1.99867 -5.90799 80(g),79(v) 17. CR ( 3)Si 6 1.99991 -3.66108 18. CR ( 4)Si 6 1.99975 -3.66233 19. CR ( 5)Si 6 1.99983 -3.66183 20. LP ( 1) O 5 1.95966 -0.65340 77(v),81(v),23(v),55(v) 21. LP ( 2) O 5 1.90373 -0.28390 76(v),78(v),82(v),83(v) 22(v),54(v),26(v),58(v) 22. RY*( 1)Si 1 0.01064 0.65376 23. RY*( 2)Si 1 0.00719 0.79773 24. RY*( 3)Si 1 0.00133 0.43973 25. RY*( 4)Si 1 0.00048 0.63614 26. RY*( 5)Si 1 0.00030 0.40853 27. RY*( 6)Si 1 0.00006 0.66429 28. RY*( 7)Si 1 0.00002 0.40455 29. RY*( 8)Si 1 0.00000 2.81945 30. RY*( 9)Si 1 0.00000 0.82177 31. RY*( 10)Si 1 0.00000 0.73175 32. RY*( 1) H 2 0.00070 0.97597 33. RY*( 2) H 2 0.00006 2.21737 34. RY*( 3) H 2 0.00001 2.25002 35. RY*( 4) H 2 0.00001 2.18267 36. RY*( 1) H 3 0.00036 0.95663 37. RY*( 2) H 3 0.00007 2.35086 38. RY*( 3) H 3 0.00001 2.22088 39. RY*( 4) H 3 0.00001 2.08436 40. RY*( 1) H 4 0.00070 0.97597 41. RY*( 2) H 4 0.00006 2.21737 42. RY*( 3) H 4 0.00001 2.25002 43. RY*( 4) H 4 0.00001 2.18267 44. RY*( 1) O 5 0.00057 1.25627 45. RY*( 2) O 5 0.00049 0.99639 46. RY*( 3) O 5 0.00050 1.43670 47. RY*( 4) O 5 0.00026 1.10634 48. RY*( 5) O 5 0.00001 2.12889 49. RY*( 6) O 5 0.00001 1.85167 50. RY*( 7) O 5 0.00000 1.83911 51. RY*( 8) O 5 0.00000 3.65186 52. RY*( 9) O 5 0.00000 1.98888 53. RY*( 10) O 5 0.00000 1.83785 54. RY*( 1)Si 6 0.01064 0.65376 55. RY*( 2)Si 6 0.00719 0.79773 56. RY*( 3)Si 6 0.00133 0.43973 57. RY*( 4)Si 6 0.00048 0.63614 58. RY*( 5)Si 6 0.00030 0.40853 59. RY*( 6)Si 6 0.00006 0.66429 60. RY*( 7)Si 6 0.00002 0.40455 61. RY*( 8)Si 6 0.00000 2.81945 62. RY*( 9)Si 6 0.00000 0.82177 63. RY*( 10)Si 6 0.00000 0.73175 64. RY*( 1) H 7 0.00036 0.95663 65. RY*( 2) H 7 0.00007 2.35086 66. RY*( 3) H 7 0.00001 2.22088 67. RY*( 4) H 7 0.00001 2.08436 68. RY*( 1) H 8 0.00070 0.97597 69. RY*( 2) H 8 0.00006 2.21737 70. RY*( 3) H 8 0.00001 2.25002 71. RY*( 4) H 8 0.00001 2.18267 72. RY*( 1) H 9 0.00070 0.97597 73. RY*( 2) H 9 0.00006 2.21737 74. RY*( 3) H 9 0.00001 2.25002 75. RY*( 4) H 9 0.00001 2.18267 76. BD*( 1)Si 1 - H 2 0.03776 0.25591 77. BD*( 1)Si 1 - H 3 0.02824 0.26001 78. BD*( 1)Si 1 - H 4 0.03776 0.25591 79. BD*( 1)Si 1 - O 5 0.03235 0.11172 80. BD*( 1) O 5 -Si 6 0.03235 0.11172 81. BD*( 1)Si 6 - H 7 0.02824 0.26001 82. BD*( 1)Si 6 - H 8 0.03776 0.25591 83. BD*( 1)Si 6 - H 9 0.03776 0.25591 ------------------------------- Total Lewis 41.68186 ( 99.2425%) Valence non-Lewis 0.27222 ( 0.6481%) Rydberg non-Lewis 0.04592 ( 0.1093%) ------------------------------- Total unit 1 42.00000 (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 0.018667205 -0.056251345 -0.002532374 2 1 0.001518654 0.002833124 0.005014381 3 1 0.002710376 -0.000805578 -0.003681151 4 1 -0.005927221 0.000586861 0.000023664 5 8 -0.041165150 0.031863843 0.047074604 6 14 0.026126284 0.021578990 -0.048691434 7 1 0.002479765 -0.003211845 -0.002254059 8 1 0.001517982 0.002826106 0.005018543 9 1 -0.005927894 0.000579843 0.000027826 ------------------------------------------------------------------- Cartesian Forces: Max 0.056251345 RMS 0.021212396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056175080 RMS 0.016029538 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01297 0.01297 0.10345 0.10345 0.10345 Eigenvalues --- 0.10345 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18253 0.23889 0.23889 Eigenvalues --- 0.25000 RFO step: Lambda=-2.64267638D-02 EMin= 1.29671027D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.08275085 RMS(Int)= 0.00206864 Iteration 2 RMS(Cart)= 0.00381341 RMS(Int)= 0.00002312 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002304 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00594 0.00000 0.02684 0.02684 2.80474 R2 2.77790 0.00370 0.00000 0.01671 0.01671 2.79461 R3 2.77790 0.00594 0.00000 0.02684 0.02684 2.80474 R4 3.45820 -0.05618 0.00000 -0.19984 -0.19984 3.25836 R5 3.45820 -0.05618 0.00000 -0.19984 -0.19984 3.25836 R6 2.77790 0.00370 0.00000 0.01671 0.01671 2.79461 R7 2.77790 0.00594 0.00000 0.02684 0.02684 2.80474 R8 2.77790 0.00594 0.00000 0.02684 0.02684 2.80474 A1 1.91063 0.00176 0.00000 0.00792 0.00791 1.91854 A2 1.91063 -0.00020 0.00000 0.00099 0.00094 1.91157 A3 1.91063 0.00135 0.00000 0.00733 0.00730 1.91793 A4 1.91063 0.00176 0.00000 0.00792 0.00791 1.91854 A5 1.91063 -0.00602 0.00000 -0.03149 -0.03150 1.87913 A6 1.91063 0.00135 0.00000 0.00733 0.00730 1.91793 A7 1.91063 0.01906 0.00000 0.06509 0.06509 1.97572 A8 1.91063 -0.00602 0.00000 -0.03149 -0.03150 1.87913 A9 1.91063 0.00135 0.00000 0.00733 0.00730 1.91793 A10 1.91063 0.00135 0.00000 0.00733 0.00730 1.91793 A11 1.91063 0.00176 0.00000 0.00792 0.00791 1.91854 A12 1.91063 0.00176 0.00000 0.00792 0.00791 1.91854 A13 1.91063 -0.00020 0.00000 0.00099 0.00094 1.91157 D1 1.04720 0.00070 0.00000 0.00509 0.00512 1.05232 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 -0.00070 0.00000 -0.00509 -0.00512 -1.05232 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 -0.00070 0.00000 -0.00509 -0.00512 -1.05232 D6 1.04720 0.00070 0.00000 0.00509 0.00512 1.05232 Item Value Threshold Converged? Maximum Force 0.056175 0.000450 NO RMS Force 0.016030 0.000300 NO Maximum Displacement 0.236021 0.001800 NO RMS Displacement 0.084390 0.001200 NO Predicted change in Energy=-1.436237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.393769 0.277038 1.151757 2 1 0 0.084665 0.995029 2.359421 3 1 0 0.245818 0.841201 -0.056395 4 1 0 -1.868884 0.405685 1.050024 5 8 0 0.044681 -1.387816 1.246945 6 14 0 -0.630284 -2.190832 2.615384 7 1 0 -0.179705 -3.598837 2.576871 8 1 0 -0.158555 -1.542809 3.864544 9 1 0 -2.112104 -2.132154 2.555147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484205 0.000000 3 H 1.478845 2.426067 0.000000 4 H 1.484205 2.424500 2.426067 0.000000 5 O 1.724250 2.630048 2.589916 2.630048 0.000000 6 Si 2.878980 3.275116 4.135115 3.275116 1.724250 7 H 4.135115 4.606602 5.179681 4.606602 2.589916 8 H 3.275116 2.960604 4.606602 3.826667 2.630048 9 H 3.275116 3.826667 4.606602 2.960604 2.630048 6 7 8 9 6 Si 0.000000 7 H 1.478845 0.000000 8 H 1.484205 2.426067 0.000000 9 H 1.484205 2.426067 2.424500 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.439490 -0.143584 2 1 0 -1.212250 1.480302 -0.998948 3 1 0 0.000000 2.589840 0.785758 4 1 0 1.212250 1.480302 -0.998948 5 8 0 0.000000 0.000000 0.805577 6 14 0 0.000000 -1.439490 -0.143584 7 1 0 0.000000 -2.589840 0.785758 8 1 0 -1.212250 -1.480302 -0.998948 9 1 0 1.212250 -1.480302 -0.998948 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3118290 3.5041931 3.2600146 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.6017446887 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 7.04D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.879197607 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0045 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 0.010931667 -0.022091282 -0.006366420 2 1 -0.000492692 0.001119123 0.000781256 3 1 0.000167694 0.000558031 -0.000501354 4 1 -0.000971276 0.000974744 0.000460478 5 8 -0.021408678 0.016571365 0.024481996 6 14 0.013363716 0.003285465 -0.021416681 7 1 0.000044958 -0.000722635 0.000258174 8 1 -0.000578403 0.000224783 0.001311665 9 1 -0.001056987 0.000080405 0.000990886 ------------------------------------------------------------------- Cartesian Forces: Max 0.024481996 RMS 0.009884572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026871810 RMS 0.007738058 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-02 DEPred=-1.44D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0051D-01 Trust test= 1.28D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.10289 0.10297 0.10510 Eigenvalues --- 0.10510 0.13155 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16103 0.16396 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18253 0.18454 0.23889 Eigenvalues --- 0.30267 RFO step: Lambda=-3.83244774D-03 EMin= 1.29671027D-02 Quartic linear search produced a step of 0.46879. Iteration 1 RMS(Cart)= 0.09753234 RMS(Int)= 0.00394470 Iteration 2 RMS(Cart)= 0.00760241 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00004593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004593 ClnCor: largest displacement from symmetrization is 3.37D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80474 0.00102 0.01258 -0.00759 0.00500 2.80974 R2 2.79461 0.00069 0.00784 -0.00425 0.00359 2.79820 R3 2.80474 0.00102 0.01258 -0.00759 0.00500 2.80974 R4 3.25836 -0.02091 -0.09368 -0.02224 -0.11593 3.14243 R5 3.25836 -0.02091 -0.09368 -0.02224 -0.11593 3.14243 R6 2.79461 0.00069 0.00784 -0.00425 0.00359 2.79820 R7 2.80474 0.00102 0.01258 -0.00759 0.00500 2.80974 R8 2.80474 0.00102 0.01258 -0.00759 0.00500 2.80974 A1 1.91854 -0.00049 0.00371 -0.00752 -0.00389 1.91465 A2 1.91157 -0.00187 0.00044 -0.02064 -0.02024 1.89133 A3 1.91793 0.00124 0.00342 0.00572 0.00908 1.92701 A4 1.91854 -0.00049 0.00371 -0.00752 -0.00389 1.91465 A5 1.87913 0.00043 -0.01477 0.02501 0.01016 1.88929 A6 1.91793 0.00124 0.00342 0.00572 0.00908 1.92701 A7 1.97572 0.02687 0.03051 0.12181 0.15233 2.12805 A8 1.87913 0.00043 -0.01477 0.02501 0.01016 1.88929 A9 1.91793 0.00124 0.00342 0.00572 0.00908 1.92701 A10 1.91793 0.00124 0.00342 0.00572 0.00908 1.92701 A11 1.91854 -0.00049 0.00371 -0.00752 -0.00389 1.91465 A12 1.91854 -0.00049 0.00371 -0.00752 -0.00389 1.91465 A13 1.91157 -0.00187 0.00044 -0.02064 -0.02024 1.89133 D1 1.05232 -0.00037 0.00240 -0.00915 -0.00677 1.04555 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05232 0.00037 -0.00240 0.00915 0.00677 -1.04555 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05232 0.00037 -0.00240 0.00915 0.00677 -1.04555 D6 1.05232 -0.00037 0.00240 -0.00915 -0.00677 1.04555 Item Value Threshold Converged? Maximum Force 0.026872 0.000450 NO RMS Force 0.007738 0.000300 NO Maximum Displacement 0.177144 0.001800 NO RMS Displacement 0.094595 0.001200 NO Predicted change in Energy=-5.641733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.391238 0.288350 1.142890 2 1 0 0.083685 1.070919 2.314535 3 1 0 0.287290 0.764913 -0.083933 4 1 0 -1.859253 0.484776 1.012250 5 8 0 -0.037292 -1.324365 1.340686 6 14 0 -0.630121 -2.204229 2.621171 7 1 0 -0.130348 -3.592855 2.500541 8 1 0 -0.173960 -1.617430 3.908922 9 1 0 -2.116899 -2.203574 2.606637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.486849 0.000000 3 H 1.480745 2.426467 0.000000 4 H 1.486849 2.411332 2.426467 0.000000 5 O 1.662904 2.588514 2.549504 2.588514 0.000000 6 Si 2.907805 3.366027 4.120076 3.366027 1.662904 7 H 4.120076 4.672387 5.083706 4.672387 2.549504 8 H 3.366027 3.136188 4.672387 3.956033 2.588514 9 H 3.366027 3.956033 4.672387 3.136188 2.588514 6 7 8 9 6 Si 0.000000 7 H 1.480745 0.000000 8 H 1.486849 2.426467 0.000000 9 H 1.486849 2.426467 2.411332 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.453902 -0.119415 2 1 0 -1.205666 1.568094 -0.981999 3 1 0 0.000000 2.541853 0.885059 4 1 0 1.205666 1.568094 -0.981999 5 8 0 0.000000 0.000000 0.687689 6 14 0 0.000000 -1.453902 -0.119415 7 1 0 0.000000 -2.541853 0.885059 8 1 0 -1.205666 -1.568094 -0.981999 9 1 0 1.205666 -1.568094 -0.981999 --------------------------------------------------------------------- Rotational constants (GHZ): 25.7456584 3.4362495 3.2608781 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 161.6248492026 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 7.31D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.884658913 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0043 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 0.002335327 0.004815627 -0.005651637 2 1 0.000084479 0.000474052 0.000222615 3 1 0.000008848 0.000290618 -0.000144004 4 1 -0.000404660 0.000326490 -0.000105238 5 8 -0.002714436 0.002101107 0.003104107 6 14 0.001153479 -0.007516134 0.001661996 7 1 -0.000044232 -0.000263230 0.000184468 8 1 0.000035167 -0.000040484 0.000527773 9 1 -0.000453972 -0.000188047 0.000199920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516134 RMS 0.002308796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018903983 RMS 0.003996753 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-03 DEPred=-5.64D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8284D-01 Trust test= 9.68D-01 RLast= 2.28D-01 DXMaxT set to 6.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.10216 0.10231 0.10390 Eigenvalues --- 0.10390 0.11844 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16083 0.16318 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18253 0.18528 0.23889 Eigenvalues --- 0.43541 RFO step: Lambda=-1.57108122D-03 EMin= 1.29671027D-02 Quartic linear search produced a step of 0.18100. Iteration 1 RMS(Cart)= 0.07876716 RMS(Int)= 0.00177958 Iteration 2 RMS(Cart)= 0.00265897 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 0.00045 0.00090 0.00563 0.00654 2.81628 R2 2.79820 0.00022 0.00065 0.00307 0.00372 2.80193 R3 2.80974 0.00045 0.00090 0.00563 0.00654 2.81628 R4 3.14243 0.00597 -0.02098 0.01192 -0.00906 3.13337 R5 3.14243 0.00597 -0.02098 0.01192 -0.00906 3.13337 R6 2.79820 0.00022 0.00065 0.00307 0.00372 2.80193 R7 2.80974 0.00045 0.00090 0.00563 0.00654 2.81628 R8 2.80974 0.00045 0.00090 0.00563 0.00654 2.81628 A1 1.91465 -0.00039 -0.00070 -0.00136 -0.00208 1.91257 A2 1.89133 -0.00033 -0.00366 0.00034 -0.00334 1.88800 A3 1.92701 0.00041 0.00164 0.00283 0.00446 1.93146 A4 1.91465 -0.00039 -0.00070 -0.00136 -0.00208 1.91257 A5 1.88929 0.00028 0.00184 -0.00331 -0.00148 1.88782 A6 1.92701 0.00041 0.00164 0.00283 0.00446 1.93146 A7 2.12805 0.01890 0.02757 0.07615 0.10372 2.23177 A8 1.88929 0.00028 0.00184 -0.00331 -0.00148 1.88782 A9 1.92701 0.00041 0.00164 0.00283 0.00446 1.93146 A10 1.92701 0.00041 0.00164 0.00283 0.00446 1.93146 A11 1.91465 -0.00039 -0.00070 -0.00136 -0.00208 1.91257 A12 1.91465 -0.00039 -0.00070 -0.00136 -0.00208 1.91257 A13 1.89133 -0.00033 -0.00366 0.00034 -0.00334 1.88800 D1 1.04555 0.00006 -0.00123 0.00203 0.00080 1.04635 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04555 -0.00006 0.00123 -0.00203 -0.00080 -1.04635 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04555 -0.00006 0.00123 -0.00203 -0.00080 -1.04635 D6 1.04555 0.00006 -0.00123 0.00203 0.00080 1.04635 Item Value Threshold Converged? Maximum Force 0.018904 0.000450 NO RMS Force 0.003997 0.000300 NO Maximum Displacement 0.143129 0.001800 NO RMS Displacement 0.078113 0.001200 NO Predicted change in Energy=-9.759858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.391868 0.321594 1.128866 2 1 0 0.090876 1.146660 2.272215 3 1 0 0.316257 0.725780 -0.109536 4 1 0 -1.854237 0.559860 0.968472 5 8 0 -0.086920 -1.285951 1.397438 6 14 0 -0.636596 -2.231975 2.643319 7 1 0 -0.098399 -3.600874 2.456485 8 1 0 -0.181069 -1.690896 3.955092 9 1 0 -2.126181 -2.277695 2.651349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.490309 0.000000 3 H 1.482716 2.429130 0.000000 4 H 1.490309 2.414030 2.429130 0.000000 5 O 1.658109 2.591223 2.545699 2.591223 0.000000 6 Si 2.978955 3.475932 4.151440 3.475932 1.658109 7 H 4.151440 4.754877 5.047409 4.754877 2.545699 8 H 3.475932 3.310249 4.754877 4.096986 2.591223 9 H 3.475932 4.096986 4.754877 3.310249 2.591223 6 7 8 9 6 Si 0.000000 7 H 1.482716 0.000000 8 H 1.490309 2.429130 0.000000 9 H 1.490309 2.429130 2.414030 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.489478 -0.107620 2 1 0 -1.207015 1.655125 -0.965930 3 1 0 0.000000 2.523704 0.954840 4 1 0 1.207015 1.655125 -0.965930 5 8 0 0.000000 0.000000 0.620927 6 14 0 0.000000 -1.489478 -0.107620 7 1 0 0.000000 -2.523704 0.954840 8 1 0 -1.207015 -1.655125 -0.965930 9 1 0 1.207015 -1.655125 -0.965930 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7090548 3.2840156 3.1510751 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 160.5765560162 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 7.66D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.886122818 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0044 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 0.000849973 0.005481893 -0.003735450 2 1 -0.000145863 -0.000396080 -0.000641952 3 1 -0.000277144 0.000052030 0.000390065 4 1 0.000757397 -0.000123586 -0.000036528 5 8 -0.001310408 0.001014320 0.001498524 6 14 -0.000245604 -0.005949704 0.003044321 7 1 -0.000248149 0.000354572 0.000210636 8 1 -0.000141731 -0.000352970 -0.000667520 9 1 0.000761529 -0.000080476 -0.000062096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949704 RMS 0.001898053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011738380 RMS 0.002700937 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.46D-03 DEPred=-9.76D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.1484D+00 3.1815D-01 Trust test= 1.50D+00 RLast= 1.06D-01 DXMaxT set to 6.83D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.06575 0.10172 0.10228 Eigenvalues --- 0.10381 0.10381 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16236 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18253 0.19138 0.23889 Eigenvalues --- 0.35318 RFO step: Lambda=-2.84973930D-04 EMin= 1.29671027D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14418662 RMS(Int)= 0.00771461 Iteration 2 RMS(Cart)= 0.01465825 RMS(Int)= 0.00008783 Iteration 3 RMS(Cart)= 0.00018881 RMS(Int)= 0.00001891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001891 ClnCor: largest displacement from symmetrization is 1.37D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81628 -0.00076 0.01308 -0.01423 -0.00115 2.81513 R2 2.80193 -0.00044 0.00745 -0.00781 -0.00036 2.80156 R3 2.81628 -0.00076 0.01308 -0.01423 -0.00115 2.81513 R4 3.13337 0.00530 -0.01812 0.00792 -0.01020 3.12317 R5 3.13337 0.00530 -0.01812 0.00792 -0.01020 3.12317 R6 2.80193 -0.00044 0.00745 -0.00781 -0.00036 2.80156 R7 2.81628 -0.00076 0.01308 -0.01423 -0.00115 2.81513 R8 2.81628 -0.00076 0.01308 -0.01423 -0.00115 2.81513 A1 1.91257 -0.00021 -0.00415 0.00047 -0.00368 1.90889 A2 1.88800 0.00010 -0.00667 0.00568 -0.00103 1.88696 A3 1.93146 0.00000 0.00891 -0.00340 0.00549 1.93696 A4 1.91257 -0.00021 -0.00415 0.00047 -0.00368 1.90889 A5 1.88782 0.00031 -0.00296 0.00018 -0.00277 1.88504 A6 1.93146 0.00000 0.00891 -0.00340 0.00549 1.93696 A7 2.23177 0.01174 0.20744 0.01107 0.21851 2.45027 A8 1.88782 0.00031 -0.00296 0.00018 -0.00277 1.88504 A9 1.93146 0.00000 0.00891 -0.00340 0.00549 1.93696 A10 1.93146 0.00000 0.00891 -0.00340 0.00549 1.93696 A11 1.91257 -0.00021 -0.00415 0.00047 -0.00368 1.90889 A12 1.91257 -0.00021 -0.00415 0.00047 -0.00368 1.90889 A13 1.88800 0.00010 -0.00667 0.00568 -0.00103 1.88696 D1 1.04635 0.00006 0.00160 0.00134 0.00298 1.04932 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04635 -0.00006 -0.00160 -0.00134 -0.00298 -1.04932 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04635 -0.00006 -0.00160 -0.00134 -0.00298 -1.04932 D6 1.04635 0.00006 0.00160 0.00134 0.00298 1.04932 Item Value Threshold Converged? Maximum Force 0.011738 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.278319 0.001800 NO RMS Displacement 0.154006 0.001200 NO Predicted change in Energy=-7.616926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.396376 0.385378 1.106884 2 1 0 0.108995 1.285479 2.180955 3 1 0 0.365268 0.632691 -0.140759 4 1 0 -1.834598 0.699138 0.878231 5 8 0 -0.195684 -1.201761 1.521816 6 14 0 -0.651863 -2.280451 2.687915 7 1 0 -0.039547 -3.591275 2.364360 8 1 0 -0.190369 -1.838176 4.033509 9 1 0 -2.133961 -2.424517 2.730786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.489701 0.000000 3 H 1.482524 2.425317 0.000000 4 H 1.489701 2.412143 2.425317 0.000000 5 O 1.652712 2.591072 2.538511 2.591072 0.000000 6 Si 3.109917 3.681273 4.185971 3.681273 1.652712 7 H 4.185971 4.882462 4.927615 4.882462 2.538511 8 H 3.681273 3.644008 4.882462 4.370038 2.591072 9 H 3.681273 4.370038 4.882462 3.644008 2.591072 6 7 8 9 6 Si 0.000000 7 H 1.482524 0.000000 8 H 1.489701 2.425317 0.000000 9 H 1.489701 2.425317 2.412143 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.554958 -0.083136 2 1 0 -1.206072 1.822004 -0.915774 3 1 0 0.000000 2.463807 1.088133 4 1 0 1.206072 1.822004 -0.915774 5 8 0 0.000000 0.000000 0.476831 6 14 0 0.000000 -1.554958 -0.083136 7 1 0 0.000000 -2.463807 1.088133 8 1 0 -1.206072 -1.822004 -0.915774 9 1 0 1.206072 -1.822004 -0.915774 --------------------------------------------------------------------- Rotational constants (GHZ): 32.3403601 3.0303418 2.9611145 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 158.8052197061 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.11D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.887534290 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0044 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 0.000087814 0.002972658 -0.001468972 2 1 -0.000029677 -0.000612265 -0.000398732 3 1 -0.000141251 0.000233571 0.000105611 4 1 0.000595722 -0.000423595 0.000020452 5 8 -0.000567138 0.000438993 0.000648553 6 14 -0.000454751 -0.002688631 0.001888585 7 1 -0.000163419 0.000002259 0.000242796 8 1 0.000023651 -0.000055830 -0.000728738 9 1 0.000649049 0.000132840 -0.000309555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972658 RMS 0.000967046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003137679 RMS 0.000985709 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.41D-03 DEPred=-7.62D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.1484D+00 6.5855D-01 Trust test= 1.85D+00 RLast= 2.20D-01 DXMaxT set to 6.83D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.03644 0.10111 0.10140 Eigenvalues --- 0.10381 0.10381 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16153 0.16184 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18262 0.19289 0.23889 Eigenvalues --- 0.32018 RFO step: Lambda=-5.69824188D-05 EMin= 1.29671027D-02 Quartic linear search produced a step of 1.07439. Iteration 1 RMS(Cart)= 0.12735997 RMS(Int)= 0.01001474 Iteration 2 RMS(Cart)= 0.02475324 RMS(Int)= 0.00027881 Iteration 3 RMS(Cart)= 0.00054348 RMS(Int)= 0.00001168 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001168 ClnCor: largest displacement from symmetrization is 5.27D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81513 -0.00067 -0.00124 -0.00313 -0.00437 2.81076 R2 2.80156 -0.00012 -0.00039 0.00126 0.00087 2.80244 R3 2.81513 -0.00067 -0.00124 -0.00313 -0.00437 2.81076 R4 3.12317 0.00246 -0.01096 -0.00367 -0.01462 3.10855 R5 3.12317 0.00246 -0.01096 -0.00367 -0.01462 3.10855 R6 2.80156 -0.00012 -0.00039 0.00126 0.00087 2.80244 R7 2.81513 -0.00067 -0.00124 -0.00313 -0.00437 2.81076 R8 2.81513 -0.00067 -0.00124 -0.00313 -0.00437 2.81076 A1 1.90889 -0.00006 -0.00396 0.00005 -0.00391 1.90498 A2 1.88696 0.00047 -0.00111 0.00472 0.00358 1.89055 A3 1.93696 -0.00052 0.00590 -0.00568 0.00021 1.93716 A4 1.90889 -0.00006 -0.00396 0.00005 -0.00391 1.90498 A5 1.88504 0.00068 -0.00298 0.00658 0.00360 1.88865 A6 1.93696 -0.00052 0.00590 -0.00568 0.00021 1.93716 A7 2.45027 0.00314 0.23476 0.00475 0.23952 2.68979 A8 1.88504 0.00068 -0.00298 0.00658 0.00360 1.88865 A9 1.93696 -0.00052 0.00590 -0.00568 0.00021 1.93716 A10 1.93696 -0.00052 0.00590 -0.00568 0.00021 1.93716 A11 1.90889 -0.00006 -0.00396 0.00005 -0.00391 1.90498 A12 1.90889 -0.00006 -0.00396 0.00005 -0.00391 1.90498 A13 1.88696 0.00047 -0.00111 0.00472 0.00358 1.89055 D1 1.04932 -0.00005 0.00320 -0.00082 0.00240 1.05173 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04932 0.00005 -0.00320 0.00082 -0.00240 -1.05173 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04932 0.00005 -0.00320 0.00082 -0.00240 -1.05173 D6 1.04932 -0.00005 0.00320 -0.00082 0.00240 1.05173 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.266941 0.001800 NO RMS Displacement 0.148675 0.001200 NO Predicted change in Energy=-3.908502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.403610 0.435381 1.095171 2 1 0 0.134139 1.400333 2.091172 3 1 0 0.403780 0.516872 -0.146089 4 1 0 -1.808953 0.814143 0.788784 5 8 0 -0.319211 -1.106146 1.663075 6 14 0 -0.667020 -2.313122 2.725234 7 1 0 0.014312 -3.546957 2.264058 8 1 0 -0.189240 -1.973904 4.092341 9 1 0 -2.132332 -2.560094 2.789952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487388 0.000000 3 H 1.482985 2.420443 0.000000 4 H 1.487388 2.411523 2.420443 0.000000 5 O 1.644975 2.582872 2.535740 2.582872 0.000000 6 Si 3.206362 3.851446 4.171328 3.851446 1.644975 7 H 4.171328 4.951760 4.740802 4.951760 2.535740 8 H 3.851446 3.936334 4.951760 4.616294 2.582872 9 H 3.851446 4.616294 4.951760 3.936334 2.582872 6 7 8 9 6 Si 0.000000 7 H 1.482985 0.000000 8 H 1.487388 2.420443 0.000000 9 H 1.487388 2.420443 2.411523 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.603181 -0.055307 2 1 0 -1.205761 1.968167 -0.846033 3 1 0 0.000000 2.370401 1.213795 4 1 0 1.205761 1.968167 -0.846033 5 8 0 0.000000 0.000000 0.313141 6 14 0 0.000000 -1.603181 -0.055307 7 1 0 0.000000 -2.370401 1.213795 8 1 0 -1.205761 -1.968167 -0.846033 9 1 0 1.205761 -1.968167 -0.846033 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5911448 2.8614816 2.8338482 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.8139043657 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.33D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.887772843 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0044 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 0.000281485 0.001852416 -0.001253711 2 1 0.000083034 -0.000312054 0.000159318 3 1 -0.000017918 0.000449510 -0.000175586 4 1 -0.000041204 -0.000349534 0.000076046 5 8 -0.000275915 0.000213572 0.000315524 6 14 -0.000087936 -0.002002233 0.001032377 7 1 -0.000095653 -0.000361600 0.000305461 8 1 0.000139172 0.000273702 -0.000188078 9 1 0.000014934 0.000236222 -0.000271350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002233 RMS 0.000648967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933700 RMS 0.000711597 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.39D-04 DEPred=-3.91D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.1484D+00 7.2256D-01 Trust test= 6.10D-01 RLast= 2.41D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01270 0.01297 0.01297 0.10097 0.10181 Eigenvalues --- 0.10368 0.10368 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16157 0.16470 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18265 0.19357 0.23889 Eigenvalues --- 0.31351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.88742240D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92408 0.07592 Iteration 1 RMS(Cart)= 0.01572444 RMS(Int)= 0.00010985 Iteration 2 RMS(Cart)= 0.00015733 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000802 ClnCor: largest displacement from symmetrization is 5.75D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81076 -0.00007 0.00033 -0.00024 0.00010 2.81085 R2 2.80244 0.00016 -0.00007 0.00102 0.00095 2.80339 R3 2.81076 -0.00007 0.00033 -0.00024 0.00010 2.81085 R4 3.10855 0.00193 0.00111 0.00597 0.00708 3.11563 R5 3.10855 0.00193 0.00111 0.00597 0.00708 3.11563 R6 2.80244 0.00016 -0.00007 0.00102 0.00095 2.80339 R7 2.81076 -0.00007 0.00033 -0.00024 0.00010 2.81085 R8 2.81076 -0.00007 0.00033 -0.00024 0.00010 2.81085 A1 1.90498 -0.00004 0.00030 0.00043 0.00073 1.90571 A2 1.89055 0.00042 -0.00027 0.00188 0.00159 1.89214 A3 1.93716 -0.00078 -0.00002 -0.00495 -0.00497 1.93220 A4 1.90498 -0.00004 0.00030 0.00043 0.00073 1.90571 A5 1.88865 0.00123 -0.00027 0.00725 0.00698 1.89562 A6 1.93716 -0.00078 -0.00002 -0.00495 -0.00497 1.93220 A7 2.68979 -0.00005 -0.01818 0.00268 -0.01550 2.67429 A8 1.88865 0.00123 -0.00027 0.00725 0.00698 1.89562 A9 1.93716 -0.00078 -0.00002 -0.00495 -0.00497 1.93220 A10 1.93716 -0.00078 -0.00002 -0.00495 -0.00497 1.93220 A11 1.90498 -0.00004 0.00030 0.00043 0.00073 1.90571 A12 1.90498 -0.00004 0.00030 0.00043 0.00073 1.90571 A13 1.89055 0.00042 -0.00027 0.00188 0.00159 1.89214 D1 1.05173 -0.00026 -0.00018 -0.00213 -0.00230 1.04942 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05173 0.00026 0.00018 0.00213 0.00230 -1.04942 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05173 0.00026 0.00018 0.00213 0.00230 -1.04942 D6 1.05173 -0.00026 -0.00018 -0.00213 -0.00230 1.04942 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.038396 0.001800 NO RMS Displacement 0.015786 0.001200 NO Predicted change in Energy=-3.236921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.401623 0.434525 1.092592 2 1 0 0.132531 1.390194 2.099493 3 1 0 0.400861 0.537191 -0.150878 4 1 0 -1.811744 0.803648 0.796312 5 8 0 -0.309495 -1.113667 1.651964 6 14 0 -0.665155 -2.315247 2.723407 7 1 0 0.008170 -3.560262 2.279210 8 1 0 -0.188703 -1.961665 4.087390 9 1 0 -2.132978 -2.548212 2.784209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487439 0.000000 3 H 1.483489 2.421526 0.000000 4 H 1.487439 2.412991 2.421526 0.000000 5 O 1.648721 2.581664 2.545619 2.581664 0.000000 6 Si 3.207842 3.841337 4.187399 3.841337 1.648721 7 H 4.187399 4.955278 4.780027 4.955278 2.545619 8 H 3.841337 3.910229 4.955278 4.594824 2.581664 9 H 3.841337 4.594824 4.955278 3.910229 2.581664 6 7 8 9 6 Si 0.000000 7 H 1.483489 0.000000 8 H 1.487439 2.421526 0.000000 9 H 1.487439 2.421526 2.412991 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.603921 -0.056817 2 1 0 -1.206495 1.955114 -0.852748 3 1 0 0.000000 2.390013 1.201277 4 1 0 1.206495 1.955114 -0.852748 5 8 0 0.000000 0.000000 0.324913 6 14 0 0.000000 -1.603921 -0.056817 7 1 0 0.000000 -2.390013 1.201277 8 1 0 -1.206495 -1.955114 -0.852748 9 1 0 1.206495 -1.955114 -0.852748 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2571839 2.8595109 2.8302305 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.6289002378 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.32D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=7682893. 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) = -657.887805041 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0044 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 -0.000072713 -0.000142976 0.000172835 2 1 0.000102885 -0.000114112 -0.000063769 3 1 -0.000068925 0.000059262 0.000076159 4 1 0.000069491 -0.000124186 -0.000086152 5 8 -0.000114691 0.000088777 0.000131156 6 14 -0.000037157 0.000228021 -0.000047193 7 1 -0.000069980 0.000048257 0.000082686 8 1 0.000112242 -0.000016484 -0.000121670 9 1 0.000078848 -0.000026558 -0.000144052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228021 RMS 0.000103326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337708 RMS 0.000138361 Search for a local minimum. Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.22D-05 DEPred=-3.24D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.2152D+00 7.1426D-02 Trust test= 9.95D-01 RLast= 2.38D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01264 0.01297 0.01297 0.10147 0.10343 Eigenvalues --- 0.10343 0.10688 0.13601 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16191 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18305 0.19605 0.23889 Eigenvalues --- 0.36102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.14987652D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98846 0.00195 0.00959 Iteration 1 RMS(Cart)= 0.00228286 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 8.79D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81085 -0.00008 0.00004 -0.00048 -0.00044 2.81041 R2 2.80339 -0.00010 -0.00002 -0.00049 -0.00051 2.80288 R3 2.81085 -0.00008 0.00004 -0.00048 -0.00044 2.81041 R4 3.11563 -0.00034 0.00006 -0.00079 -0.00073 3.11490 R5 3.11563 -0.00034 0.00006 -0.00079 -0.00073 3.11490 R6 2.80339 -0.00010 -0.00002 -0.00049 -0.00051 2.80288 R7 2.81085 -0.00008 0.00004 -0.00048 -0.00044 2.81041 R8 2.81085 -0.00008 0.00004 -0.00048 -0.00044 2.81041 A1 1.90571 -0.00008 0.00003 -0.00068 -0.00065 1.90506 A2 1.89214 0.00024 -0.00005 0.00193 0.00188 1.89402 A3 1.93220 -0.00010 0.00006 -0.00077 -0.00072 1.93148 A4 1.90571 -0.00008 0.00003 -0.00068 -0.00065 1.90506 A5 1.89562 0.00011 -0.00012 0.00095 0.00083 1.89645 A6 1.93220 -0.00010 0.00006 -0.00077 -0.00072 1.93148 A7 2.67429 -0.00009 -0.00212 0.00013 -0.00199 2.67230 A8 1.89562 0.00011 -0.00012 0.00095 0.00083 1.89645 A9 1.93220 -0.00010 0.00006 -0.00077 -0.00072 1.93148 A10 1.93220 -0.00010 0.00006 -0.00077 -0.00072 1.93148 A11 1.90571 -0.00008 0.00003 -0.00068 -0.00065 1.90506 A12 1.90571 -0.00008 0.00003 -0.00068 -0.00065 1.90506 A13 1.89214 0.00024 -0.00005 0.00193 0.00188 1.89402 D1 1.04942 0.00009 0.00000 0.00071 0.00071 1.05013 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04942 -0.00009 0.00000 -0.00071 -0.00071 -1.05013 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04942 -0.00009 0.00000 -0.00071 -0.00071 -1.05013 D6 1.04942 0.00009 0.00000 0.00071 0.00071 1.05013 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.004688 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-1.372492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.401738 0.433917 1.093037 2 1 0 0.133173 1.388019 2.100678 3 1 0 0.399946 0.539183 -0.150410 4 1 0 -1.812114 0.801167 0.796818 5 8 0 -0.308665 -1.114308 1.651016 6 14 0 -0.665146 -2.314558 2.723084 7 1 0 0.007026 -3.560660 2.281096 8 1 0 -0.187665 -1.959701 4.086120 9 1 0 -2.132952 -2.546553 2.782260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487205 0.000000 3 H 1.483219 2.420555 0.000000 4 H 1.487205 2.414247 2.420555 0.000000 5 O 1.648334 2.580515 2.545840 2.580515 0.000000 6 Si 3.206330 3.838461 4.187508 3.838461 1.648334 7 H 4.187508 4.953574 4.782815 4.953574 2.545840 8 H 3.838461 3.905400 4.953574 4.591376 2.580515 9 H 3.838461 4.591376 4.953574 3.905400 2.580515 6 7 8 9 6 Si 0.000000 7 H 1.483219 0.000000 8 H 1.487205 2.420555 0.000000 9 H 1.487205 2.420555 2.414247 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.603165 -0.057087 2 1 0 -1.207123 1.952700 -0.852359 3 1 0 0.000000 2.391408 1.199342 4 1 0 1.207123 1.952700 -0.852359 5 8 0 0.000000 0.000000 0.326147 6 14 0 0.000000 -1.603165 -0.057087 7 1 0 0.000000 -2.391408 1.199342 8 1 0 -1.207123 -1.952700 -0.852359 9 1 0 1.207123 -1.952700 -0.852359 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2336248 2.8620074 2.8327339 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.6749915225 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.32D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=7682893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.887806751 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0044 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 -0.000055285 -0.000026318 0.000094328 2 1 0.000050693 -0.000009006 -0.000014695 3 1 -0.000000050 0.000024416 -0.000010915 4 1 0.000001186 -0.000023941 -0.000047877 5 8 0.000000216 -0.000000167 -0.000000247 6 14 -0.000042953 0.000102360 0.000018013 7 1 -0.000004400 -0.000020971 0.000016003 8 1 0.000050050 -0.000015718 -0.000010714 9 1 0.000000543 -0.000030653 -0.000043896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102360 RMS 0.000037610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074360 RMS 0.000034426 Search for a local minimum. Step number 8 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.71D-06 DEPred=-1.37D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-03 DXNew= 1.2152D+00 1.3595D-02 Trust test= 1.25D+00 RLast= 4.53D-03 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01233 0.01297 0.01297 0.07816 0.10150 Eigenvalues --- 0.10344 0.10344 0.14069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16288 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18335 0.20441 0.23889 Eigenvalues --- 0.35564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.09769890D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30830 -0.30906 -0.00394 0.00470 Iteration 1 RMS(Cart)= 0.00122459 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 0.00000 -0.00012 0.00011 -0.00001 2.81040 R2 2.80288 0.00001 -0.00016 0.00021 0.00004 2.80292 R3 2.81041 0.00000 -0.00012 0.00011 -0.00001 2.81040 R4 3.11490 -0.00004 -0.00016 0.00017 0.00001 3.11491 R5 3.11490 -0.00004 -0.00016 0.00017 0.00001 3.11491 R6 2.80288 0.00001 -0.00016 0.00021 0.00004 2.80292 R7 2.81041 0.00000 -0.00012 0.00011 -0.00001 2.81040 R8 2.81041 0.00000 -0.00012 0.00011 -0.00001 2.81040 A1 1.90506 -0.00004 -0.00018 -0.00033 -0.00051 1.90455 A2 1.89402 0.00007 0.00056 0.00041 0.00098 1.89500 A3 1.93148 0.00000 -0.00022 0.00014 -0.00008 1.93140 A4 1.90506 -0.00004 -0.00018 -0.00033 -0.00051 1.90455 A5 1.89645 0.00002 0.00023 -0.00006 0.00018 1.89663 A6 1.93148 0.00000 -0.00022 0.00014 -0.00008 1.93140 A7 2.67230 -0.00003 -0.00173 -0.00012 -0.00184 2.67046 A8 1.89645 0.00002 0.00023 -0.00006 0.00018 1.89663 A9 1.93148 0.00000 -0.00022 0.00014 -0.00008 1.93140 A10 1.93148 0.00000 -0.00022 0.00014 -0.00008 1.93140 A11 1.90506 -0.00004 -0.00018 -0.00033 -0.00051 1.90455 A12 1.90506 -0.00004 -0.00018 -0.00033 -0.00051 1.90455 A13 1.89402 0.00007 0.00056 0.00041 0.00098 1.89500 D1 1.05013 0.00004 0.00021 0.00035 0.00056 1.05070 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05013 -0.00004 -0.00021 -0.00035 -0.00056 -1.05070 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.05013 -0.00004 -0.00021 -0.00035 -0.00056 -1.05070 D6 1.05013 0.00004 0.00021 0.00035 0.00056 1.05070 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-2.023559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.401843 0.433678 1.093301 2 1 0 0.133554 1.387138 2.101285 3 1 0 0.399459 0.540520 -0.150285 4 1 0 -1.812412 0.800082 0.796971 5 8 0 -0.307874 -1.114921 1.650111 6 14 0 -0.665193 -2.314201 2.722993 7 1 0 0.006368 -3.561111 2.282281 8 1 0 -0.187115 -1.958811 4.085677 9 1 0 -2.133080 -2.545868 2.781363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487202 0.000000 3 H 1.483242 2.420132 0.000000 4 H 1.487202 2.415089 2.420132 0.000000 5 O 1.648340 2.580449 2.546023 2.580449 0.000000 6 Si 3.205634 3.837242 4.187917 3.837242 1.648340 7 H 4.187917 4.953192 4.784901 4.953192 2.546023 8 H 3.837242 3.903334 4.953192 4.590062 2.580449 9 H 3.837242 4.590062 4.953192 3.903334 2.580449 6 7 8 9 6 Si 0.000000 7 H 1.483242 0.000000 8 H 1.487202 2.420132 0.000000 9 H 1.487202 2.420132 2.415089 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.602817 -0.057361 2 1 0 -1.207544 1.951667 -0.852288 3 1 0 0.000000 2.392450 1.198221 4 1 0 1.207544 1.951667 -0.852288 5 8 0 0.000000 0.000000 0.327351 6 14 0 0.000000 -1.602817 -0.057361 7 1 0 0.000000 -2.392450 1.198221 8 1 0 -1.207544 -1.951667 -0.852288 9 1 0 1.207544 -1.951667 -0.852288 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1994026 2.8630543 2.8336913 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.6838905741 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.32D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=7682893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.887806963 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0044 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 -0.000007851 -0.000010961 0.000016647 2 1 0.000001784 0.000002547 -0.000001211 3 1 0.000004000 0.000001687 -0.000006727 4 1 -0.000000477 0.000001866 -0.000002726 5 8 0.000003870 -0.000002995 -0.000004425 6 14 -0.000004811 0.000020762 -0.000002168 7 1 0.000003146 -0.000007218 -0.000001445 8 1 0.000001300 -0.000002503 0.000001784 9 1 -0.000000961 -0.000003185 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020762 RMS 0.000006481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008845 RMS 0.000004097 Search for a local minimum. Step number 9 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.12D-07 DEPred=-2.02D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.77D-03 DXMaxT set to 7.23D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01136 0.01297 0.01297 0.07961 0.10149 Eigenvalues --- 0.10345 0.10345 0.14034 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16220 0.18253 0.18253 Eigenvalues --- 0.18253 0.18253 0.18346 0.20589 0.23889 Eigenvalues --- 0.35946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07949 -0.10439 0.02135 0.00097 0.00258 Iteration 1 RMS(Cart)= 0.00036181 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81040 0.00000 0.00002 -0.00001 0.00001 2.81041 R2 2.80292 0.00001 0.00001 0.00003 0.00004 2.80296 R3 2.81040 0.00000 0.00002 -0.00001 0.00001 2.81041 R4 3.11491 -0.00001 0.00003 -0.00001 0.00002 3.11494 R5 3.11491 -0.00001 0.00003 -0.00001 0.00002 3.11494 R6 2.80292 0.00001 0.00001 0.00003 0.00004 2.80296 R7 2.81040 0.00000 0.00002 -0.00001 0.00001 2.81041 R8 2.81040 0.00000 0.00002 -0.00001 0.00001 2.81041 A1 1.90455 0.00000 -0.00002 -0.00001 -0.00002 1.90453 A2 1.89500 0.00000 0.00002 -0.00001 0.00000 1.89500 A3 1.93140 0.00000 0.00003 0.00000 0.00003 1.93144 A4 1.90455 0.00000 -0.00002 -0.00001 -0.00002 1.90453 A5 1.89663 0.00000 -0.00004 0.00002 -0.00002 1.89660 A6 1.93140 0.00000 0.00003 0.00000 0.00003 1.93144 A7 2.67046 -0.00001 -0.00066 0.00000 -0.00066 2.66980 A8 1.89663 0.00000 -0.00004 0.00002 -0.00002 1.89660 A9 1.93140 0.00000 0.00003 0.00000 0.00003 1.93144 A10 1.93140 0.00000 0.00003 0.00000 0.00003 1.93144 A11 1.90455 0.00000 -0.00002 -0.00001 -0.00002 1.90453 A12 1.90455 0.00000 -0.00002 -0.00001 -0.00002 1.90453 A13 1.89500 0.00000 0.00002 -0.00001 0.00000 1.89500 D1 1.05070 0.00000 0.00003 0.00000 0.00002 1.05072 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05070 0.00000 -0.00003 0.00000 -0.00002 -1.05072 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05070 0.00000 -0.00003 0.00000 -0.00002 -1.05072 D6 1.05070 0.00000 0.00003 0.00000 0.00002 1.05072 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-3.769405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4832 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4872 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6483 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6483 -DE/DX = 0.0 ! ! R6 R(6,7) 1.4832 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1228 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5752 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6612 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1228 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.6688 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6612 -DE/DX = 0.0 ! ! A7 A(1,5,6) 153.0061 -DE/DX = 0.0 ! ! A8 A(5,6,7) 108.6688 -DE/DX = 0.0 ! ! A9 A(5,6,8) 110.6612 -DE/DX = 0.0 ! ! A10 A(5,6,9) 110.6612 -DE/DX = 0.0 ! ! A11 A(7,6,8) 109.1228 -DE/DX = 0.0 ! ! A12 A(7,6,9) 109.1228 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.5752 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.2005 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -60.2005 -DE/DX = 0.0 ! ! D4 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,5,6,8) -60.2005 -DE/DX = 0.0 ! ! D6 D(1,5,6,9) 60.2005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.401843 0.433678 1.093301 2 1 0 0.133554 1.387138 2.101285 3 1 0 0.399459 0.540520 -0.150285 4 1 0 -1.812412 0.800082 0.796971 5 8 0 -0.307874 -1.114921 1.650111 6 14 0 -0.665193 -2.314201 2.722993 7 1 0 0.006368 -3.561111 2.282281 8 1 0 -0.187115 -1.958811 4.085677 9 1 0 -2.133080 -2.545868 2.781363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487202 0.000000 3 H 1.483242 2.420132 0.000000 4 H 1.487202 2.415089 2.420132 0.000000 5 O 1.648340 2.580449 2.546023 2.580449 0.000000 6 Si 3.205634 3.837242 4.187917 3.837242 1.648340 7 H 4.187917 4.953192 4.784901 4.953192 2.546023 8 H 3.837242 3.903334 4.953192 4.590062 2.580449 9 H 3.837242 4.590062 4.953192 3.903334 2.580449 6 7 8 9 6 Si 0.000000 7 H 1.483242 0.000000 8 H 1.487202 2.420132 0.000000 9 H 1.487202 2.420132 2.415089 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.602817 -0.057361 2 1 0 -1.207544 1.951667 -0.852288 3 1 0 0.000000 2.392450 1.198221 4 1 0 1.207544 1.951667 -0.852288 5 8 0 0.000000 0.000000 0.327351 6 14 0 0.000000 -1.602817 -0.057361 7 1 0 0.000000 -2.392450 1.198221 8 1 0 -1.207544 -1.951667 -0.852288 9 1 0 1.207544 -1.951667 -0.852288 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1994026 2.8630543 2.8336913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.15875 -66.15874 -19.15096 -5.30540 -5.30538 Alpha occ. eigenvalues -- -3.66569 -3.66567 -3.66310 -3.66309 -3.66306 Alpha occ. eigenvalues -- -3.66306 -0.99028 -0.59416 -0.50708 -0.43263 Alpha occ. eigenvalues -- -0.40507 -0.40403 -0.34944 -0.34905 -0.30630 Alpha occ. eigenvalues -- -0.30352 Alpha virt. eigenvalues -- -0.00224 0.04952 0.07410 0.07550 0.09620 Alpha virt. eigenvalues -- 0.09683 0.12026 0.14275 0.17809 0.22697 Alpha virt. eigenvalues -- 0.22749 0.23099 0.23812 0.27394 0.31974 Alpha virt. eigenvalues -- 0.43439 0.54076 0.56670 0.58325 0.58719 Alpha virt. eigenvalues -- 0.66190 0.67110 0.67616 0.68568 0.81028 Alpha virt. eigenvalues -- 0.89534 1.03692 1.08984 1.10876 1.12909 Alpha virt. eigenvalues -- 1.13211 1.14717 1.15202 1.15878 1.25965 Alpha virt. eigenvalues -- 1.50718 1.78585 1.79040 1.86446 1.98024 Alpha virt. eigenvalues -- 1.98026 2.04956 2.10719 2.10733 2.17173 Alpha virt. eigenvalues -- 2.17656 2.18055 2.21376 2.22438 2.24558 Alpha virt. eigenvalues -- 2.25248 2.39438 2.45676 2.54234 2.76962 Alpha virt. eigenvalues -- 2.77391 2.77681 2.78107 2.79102 3.02219 Alpha virt. eigenvalues -- 3.06229 3.69644 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -66.15875 -66.15874 -19.15096 -5.30540 -5.30538 1 1 Si 1S 0.70468 0.70470 0.00000 -0.18950 -0.18955 2 2S 0.00908 0.00914 -0.00008 0.72413 0.72369 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00008 -0.00008 0.00007 -0.00293 -0.00302 5 2PZ 0.00002 0.00001 -0.00002 0.00073 0.00084 6 3S -0.02043 -0.01974 -0.00027 0.05787 0.05467 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00046 0.00050 -0.00019 -0.00342 -0.00214 9 3PZ -0.00013 -0.00003 0.00003 0.00100 0.00011 10 4S 0.00452 0.00244 -0.00134 -0.01759 -0.00872 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00073 0.00004 0.00040 0.00338 -0.00021 13 4PZ -0.00015 -0.00008 -0.00028 0.00090 0.00023 14 5XX 0.00703 0.00696 -0.00007 -0.01384 -0.01368 15 5YY 0.00688 0.00668 0.00051 -0.01228 -0.01233 16 5ZZ 0.00696 0.00697 -0.00007 -0.01341 -0.01374 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 0.00008 0.00001 -0.00016 -0.00070 -0.00003 20 2 H 1S 0.00012 0.00011 0.00003 -0.00049 -0.00042 21 2S -0.00028 0.00010 0.00031 0.00156 -0.00026 22 3PX -0.00011 -0.00010 0.00004 0.00030 0.00026 23 3PY 0.00004 0.00001 -0.00004 -0.00012 -0.00002 24 3PZ -0.00006 -0.00006 0.00004 0.00015 0.00015 25 3 H 1S 0.00011 0.00007 0.00003 -0.00044 -0.00027 26 2S -0.00007 0.00022 0.00046 0.00038 -0.00062 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00007 0.00005 -0.00006 -0.00017 -0.00013 29 3PZ 0.00010 0.00010 -0.00005 -0.00029 -0.00027 30 4 H 1S 0.00012 0.00011 0.00003 -0.00049 -0.00042 31 2S -0.00028 0.00010 0.00031 0.00156 -0.00026 32 3PX 0.00011 0.00010 -0.00004 -0.00030 -0.00026 33 3PY 0.00004 0.00001 -0.00004 -0.00012 -0.00002 34 3PZ -0.00006 -0.00006 0.00004 0.00015 0.00015 35 5 O 1S 0.00000 -0.00007 0.99273 0.00000 -0.00003 36 2S 0.00000 -0.00038 0.02611 0.00000 0.00165 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00021 0.00000 0.00000 0.00121 0.00000 39 2PZ 0.00000 0.00010 -0.00034 0.00000 -0.00043 40 3S 0.00000 0.00230 0.01112 0.00000 -0.00859 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00064 0.00000 0.00000 -0.00535 0.00000 43 3PZ 0.00000 -0.00038 0.00015 0.00000 0.00162 44 4XX 0.00000 -0.00022 -0.00809 0.00000 0.00071 45 4YY 0.00000 -0.00041 -0.00828 0.00000 0.00182 46 4ZZ 0.00000 -0.00021 -0.00811 0.00000 0.00069 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00008 0.00000 0.00000 -0.00017 0.00000 50 6 Si 1S -0.70468 0.70470 0.00000 0.18950 -0.18955 51 2S -0.00908 0.00914 -0.00008 -0.72413 0.72369 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00008 0.00008 -0.00007 -0.00293 0.00302 54 2PZ -0.00002 0.00001 -0.00002 -0.00073 0.00084 55 3S 0.02043 -0.01974 -0.00027 -0.05787 0.05467 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00046 -0.00050 0.00019 -0.00342 0.00214 58 3PZ 0.00013 -0.00003 0.00003 -0.00100 0.00011 59 4S -0.00452 0.00244 -0.00134 0.01759 -0.00872 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00073 -0.00004 -0.00040 0.00338 0.00021 62 4PZ 0.00015 -0.00008 -0.00028 -0.00090 0.00023 63 5XX -0.00703 0.00696 -0.00007 0.01384 -0.01368 64 5YY -0.00688 0.00668 0.00051 0.01228 -0.01233 65 5ZZ -0.00696 0.00697 -0.00007 0.01341 -0.01374 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00008 -0.00001 0.00016 -0.00070 0.00003 69 7 H 1S -0.00011 0.00007 0.00003 0.00044 -0.00027 70 2S 0.00007 0.00022 0.00046 -0.00038 -0.00062 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00007 -0.00005 0.00006 -0.00017 0.00013 73 3PZ -0.00010 0.00010 -0.00005 0.00029 -0.00027 74 8 H 1S -0.00012 0.00011 0.00003 0.00049 -0.00042 75 2S 0.00028 0.00010 0.00031 -0.00156 -0.00026 76 3PX 0.00011 -0.00010 0.00004 -0.00030 0.00026 77 3PY 0.00004 -0.00001 0.00004 -0.00012 0.00002 78 3PZ 0.00006 -0.00006 0.00004 -0.00015 0.00015 79 9 H 1S -0.00012 0.00011 0.00003 0.00049 -0.00042 80 2S 0.00028 0.00010 0.00031 -0.00156 -0.00026 81 3PX -0.00011 0.00010 -0.00004 0.00030 -0.00026 82 3PY 0.00004 -0.00001 0.00004 -0.00012 0.00002 83 3PZ 0.00006 -0.00006 0.00004 -0.00015 0.00015 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A2)--O (A1)--O Eigenvalues -- -3.66569 -3.66567 -3.66310 -3.66309 -3.66306 1 1 Si 1S -0.00100 -0.00103 0.00000 0.00000 -0.00003 2 2S 0.00383 0.00335 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70120 0.70125 0.00000 4 2PY 0.67658 0.67509 0.00000 0.00000 0.18249 5 2PZ -0.18259 -0.18760 0.00000 0.00000 0.67701 6 3S -0.00284 -0.00508 0.00000 0.00000 -0.00042 7 3PX 0.00000 0.00000 0.02196 0.02170 0.00000 8 3PY 0.02347 0.02508 0.00000 0.00000 0.00686 9 3PZ -0.00571 -0.00724 0.00000 0.00000 0.02106 10 4S -0.00240 0.00518 0.00000 0.00000 0.00015 11 4PX 0.00000 0.00000 -0.00413 -0.00660 0.00000 12 4PY -0.00526 -0.00820 0.00000 0.00000 -0.00140 13 4PZ 0.00081 0.00140 0.00000 0.00000 -0.00409 14 5XX 0.00161 0.00159 0.00000 0.00000 -0.00047 15 5YY -0.00108 -0.00191 0.00000 0.00000 -0.00075 16 5ZZ 0.00156 0.00105 0.00000 0.00000 0.00064 17 5XY 0.00000 0.00000 -0.00057 0.00001 0.00000 18 5XZ 0.00000 0.00000 -0.00046 -0.00035 0.00000 19 5YZ 0.00024 0.00136 0.00000 0.00000 -0.00015 20 2 H 1S -0.00020 -0.00026 0.00032 0.00036 0.00023 21 2S 0.00006 -0.00097 0.00098 -0.00004 0.00031 22 3PX -0.00003 -0.00005 -0.00041 -0.00040 -0.00010 23 3PY -0.00026 -0.00020 -0.00001 0.00002 -0.00007 24 3PZ 0.00007 0.00005 -0.00007 -0.00013 -0.00032 25 3 H 1S -0.00034 -0.00015 0.00000 0.00000 -0.00036 26 2S 0.00085 -0.00058 0.00000 0.00000 -0.00124 27 3PX 0.00000 0.00000 -0.00028 -0.00019 0.00000 28 3PY -0.00025 -0.00022 0.00000 0.00000 -0.00012 29 3PZ 0.00007 0.00013 0.00000 0.00000 -0.00044 30 4 H 1S -0.00020 -0.00026 -0.00032 -0.00036 0.00023 31 2S 0.00006 -0.00097 -0.00098 0.00004 0.00031 32 3PX 0.00003 0.00005 -0.00041 -0.00040 0.00010 33 3PY -0.00026 -0.00020 0.00001 -0.00002 -0.00007 34 3PZ 0.00007 0.00005 0.00007 0.00013 -0.00032 35 5 O 1S 0.00107 0.00000 0.00000 0.00000 -0.00008 36 2S -0.00298 0.00000 0.00000 0.00000 -0.00067 37 2PX 0.00000 0.00000 0.00069 0.00000 0.00000 38 2PY 0.00000 -0.00312 0.00000 0.00000 0.00000 39 2PZ 0.00086 0.00000 0.00000 0.00000 0.00073 40 3S 0.01041 0.00000 0.00000 0.00000 0.00258 41 3PX 0.00000 0.00000 -0.00245 0.00000 0.00000 42 3PY 0.00000 0.00742 0.00000 0.00000 0.00000 43 3PZ -0.00174 0.00000 0.00000 0.00000 -0.00283 44 4XX -0.00014 0.00000 0.00000 0.00000 -0.00052 45 4YY -0.00360 0.00000 0.00000 0.00000 -0.00009 46 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00029 47 4XY 0.00000 0.00000 0.00000 -0.00020 0.00000 48 4XZ 0.00000 0.00000 0.00016 0.00000 0.00000 49 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 50 6 Si 1S -0.00100 0.00103 0.00000 0.00000 -0.00003 51 2S 0.00383 -0.00335 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.70120 -0.70125 0.00000 53 2PY -0.67658 0.67509 0.00000 0.00000 -0.18249 54 2PZ -0.18259 0.18760 0.00000 0.00000 0.67701 55 3S -0.00284 0.00508 0.00000 0.00000 -0.00042 56 3PX 0.00000 0.00000 0.02196 -0.02170 0.00000 57 3PY -0.02347 0.02508 0.00000 0.00000 -0.00686 58 3PZ -0.00571 0.00724 0.00000 0.00000 0.02106 59 4S -0.00240 -0.00518 0.00000 0.00000 0.00015 60 4PX 0.00000 0.00000 -0.00413 0.00660 0.00000 61 4PY 0.00526 -0.00820 0.00000 0.00000 0.00140 62 4PZ 0.00081 -0.00140 0.00000 0.00000 -0.00409 63 5XX 0.00161 -0.00159 0.00000 0.00000 -0.00047 64 5YY -0.00108 0.00191 0.00000 0.00000 -0.00075 65 5ZZ 0.00156 -0.00105 0.00000 0.00000 0.00064 66 5XY 0.00000 0.00000 0.00057 0.00001 0.00000 67 5XZ 0.00000 0.00000 -0.00046 0.00035 0.00000 68 5YZ -0.00024 0.00136 0.00000 0.00000 0.00015 69 7 H 1S -0.00034 0.00015 0.00000 0.00000 -0.00036 70 2S 0.00085 0.00058 0.00000 0.00000 -0.00124 71 3PX 0.00000 0.00000 -0.00028 0.00019 0.00000 72 3PY 0.00025 -0.00022 0.00000 0.00000 0.00012 73 3PZ 0.00007 -0.00013 0.00000 0.00000 -0.00044 74 8 H 1S -0.00020 0.00026 0.00032 -0.00036 0.00023 75 2S 0.00006 0.00097 0.00098 0.00004 0.00031 76 3PX -0.00003 0.00005 -0.00041 0.00040 -0.00010 77 3PY 0.00026 -0.00020 0.00001 0.00002 0.00007 78 3PZ 0.00007 -0.00005 -0.00007 0.00013 -0.00032 79 9 H 1S -0.00020 0.00026 -0.00032 0.00036 0.00023 80 2S 0.00006 0.00097 -0.00098 -0.00004 0.00031 81 3PX 0.00003 -0.00005 -0.00041 0.00040 0.00010 82 3PY 0.00026 -0.00020 -0.00001 -0.00002 0.00007 83 3PZ 0.00007 -0.00005 0.00007 -0.00013 -0.00032 11 12 13 14 15 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -3.66306 -0.99028 -0.59416 -0.50708 -0.43263 1 1 Si 1S -0.00002 0.01438 0.04022 0.03755 -0.01320 2 2S 0.00018 -0.06748 -0.18400 -0.17393 0.06559 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.18791 0.05333 0.04046 -0.05019 0.11314 5 2PZ 0.67558 -0.01153 -0.01575 0.01831 -0.04055 6 3S -0.00009 0.11895 0.40697 0.38178 -0.11668 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00424 -0.07905 -0.08409 0.11206 -0.26676 9 3PZ 0.02142 0.01653 0.03315 -0.04017 0.09623 10 4S 0.00195 -0.00770 0.02636 0.09303 -0.09519 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00221 0.00974 0.01956 0.00689 -0.00537 13 4PZ -0.00650 0.00008 0.00215 -0.01053 0.01450 14 5XX -0.00022 -0.02295 -0.02855 0.00624 -0.03667 15 5YY 0.00102 0.02523 0.01803 -0.03784 0.06933 16 5ZZ 0.00052 -0.02052 -0.02194 0.00159 -0.02362 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 -0.00020 -0.01113 -0.01832 0.01470 -0.03316 20 2 H 1S 0.00024 0.00653 0.06206 0.11004 -0.10026 21 2S -0.00036 0.00673 0.04864 0.08348 -0.08296 22 3PX -0.00010 0.00210 0.00602 0.00663 -0.00386 23 3PY -0.00002 -0.00089 -0.00224 -0.00145 -0.00052 24 3PZ -0.00026 0.00140 0.00406 0.00418 -0.00201 25 3 H 1S -0.00047 0.00690 0.06720 0.10236 -0.07907 26 2S 0.00003 0.00408 0.04687 0.08332 -0.07023 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00015 -0.00157 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-0.62169 -0.53799 -0.49933 0.40286 -0.70895 81 3PX 0.00600 -0.00976 -0.01013 0.00615 0.00475 82 3PY 0.00168 0.00403 0.00043 0.00233 -0.00371 83 3PZ 0.00557 -0.01125 0.00249 -0.00890 -0.00390 31 32 33 34 35 (A1)--V (B1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 0.22697 0.22749 0.23099 0.23812 0.27394 1 1 Si 1S -0.00067 0.00000 0.00029 0.00000 -0.00928 2 2S -0.01332 0.00000 -0.02553 0.00000 -0.10190 3 2PX 0.00000 -0.21150 0.00000 0.19332 0.00000 4 2PY 0.00878 0.00000 0.08211 0.00000 0.07492 5 2PZ -0.20872 0.00000 0.16109 0.00000 -0.08296 6 3S -0.08035 0.00000 -0.11295 0.00000 -0.71811 7 3PX 0.00000 0.93039 0.00000 -0.88826 0.00000 8 3PY -0.03796 0.00000 -0.40989 0.00000 -0.33739 9 3PZ 0.91964 0.00000 -0.72809 0.00000 0.40709 10 4S 0.29328 0.00000 0.66431 0.00000 2.69913 11 4PX 0.00000 -0.47272 0.00000 0.99160 0.00000 12 4PY 0.11185 0.00000 0.44653 0.00000 -0.00830 13 4PZ -0.52452 0.00000 0.90430 0.00000 -0.60267 14 5XX 0.03128 0.00000 0.04391 0.00000 0.04562 15 5YY 0.01319 0.00000 0.04043 0.00000 -0.02538 16 5ZZ -0.02583 0.00000 -0.02174 0.00000 0.10586 17 5XY 0.00000 0.04528 0.00000 0.06152 0.00000 18 5XZ 0.00000 0.03059 0.00000 0.02443 0.00000 19 5YZ 0.00905 0.00000 0.03169 0.00000 0.01354 20 2 H 1S -0.02561 -0.01018 -0.03248 0.01518 -0.10178 21 2S 0.06853 0.28595 -0.21499 -0.02379 -0.73445 22 3PX -0.01305 -0.00801 0.00268 0.01058 -0.01030 23 3PY 0.00294 0.00209 -0.00569 -0.00903 -0.00285 24 3PZ 0.00217 -0.01293 0.00307 0.00771 -0.00924 25 3 H 1S -0.01185 0.00000 -0.06479 0.00000 -0.06583 26 2S -0.37883 0.00000 -0.25603 0.00000 -0.58940 27 3PX 0.00000 0.01289 0.00000 0.00060 0.00000 28 3PY -0.00977 0.00000 0.01205 0.00000 -0.00712 29 3PZ -0.00943 0.00000 0.01417 0.00000 0.00689 30 4 H 1S -0.02561 0.01018 -0.03248 -0.01518 -0.10178 31 2S 0.06853 -0.28595 -0.21499 0.02379 -0.73445 32 3PX 0.01305 -0.00801 -0.00268 0.01058 0.01030 33 3PY 0.00294 -0.00209 -0.00569 0.00903 -0.00285 34 3PZ 0.00217 0.01293 0.00307 -0.00771 -0.00924 35 5 O 1S 0.01419 0.00000 0.00000 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0.00000 0.88826 0.00000 57 3PY 0.03796 0.00000 -0.40989 0.00000 -0.33739 58 3PZ 0.91964 0.00000 0.72809 0.00000 -0.40709 59 4S 0.29328 0.00000 -0.66431 0.00000 -2.69913 60 4PX 0.00000 -0.47272 0.00000 -0.99160 0.00000 61 4PY -0.11185 0.00000 0.44653 0.00000 -0.00830 62 4PZ -0.52452 0.00000 -0.90430 0.00000 0.60267 63 5XX 0.03128 0.00000 -0.04391 0.00000 -0.04562 64 5YY 0.01319 0.00000 -0.04043 0.00000 0.02538 65 5ZZ -0.02583 0.00000 0.02174 0.00000 -0.10586 66 5XY 0.00000 -0.04528 0.00000 0.06152 0.00000 67 5XZ 0.00000 0.03059 0.00000 -0.02443 0.00000 68 5YZ -0.00905 0.00000 0.03169 0.00000 0.01354 69 7 H 1S -0.01185 0.00000 0.06479 0.00000 0.06583 70 2S -0.37883 0.00000 0.25603 0.00000 0.58940 71 3PX 0.00000 0.01289 0.00000 -0.00060 0.00000 72 3PY 0.00977 0.00000 0.01205 0.00000 -0.00712 73 3PZ -0.00943 0.00000 -0.01417 0.00000 -0.00689 74 8 H 1S -0.02561 -0.01018 0.03248 -0.01518 0.10178 75 2S 0.06853 0.28595 0.21499 0.02379 0.73445 76 3PX -0.01305 -0.00801 -0.00268 -0.01058 0.01030 77 3PY -0.00294 -0.00209 -0.00569 -0.00903 -0.00285 78 3PZ 0.00217 -0.01293 -0.00307 -0.00771 0.00924 79 9 H 1S -0.02561 0.01018 0.03248 0.01518 0.10178 80 2S 0.06853 -0.28595 0.21499 -0.02379 0.73445 81 3PX 0.01305 -0.00801 0.00268 -0.01058 -0.01030 82 3PY -0.00294 0.00209 -0.00569 0.00903 -0.00285 83 3PZ 0.00217 0.01293 -0.00307 0.00771 0.00924 36 37 38 39 40 (A1)--V (B2)--V (A2)--V (B2)--V (B1)--V Eigenvalues -- 0.31974 0.43439 0.54076 0.56670 0.58325 1 1 Si 1S -0.01294 -0.02825 0.00000 -0.01332 0.00000 2 2S 0.03615 -0.03966 0.00000 -0.01529 0.00000 3 2PX 0.00000 0.00000 -0.01251 0.00000 0.01151 4 2PY -0.22285 -0.14602 0.00000 -0.06441 0.00000 5 2PZ -0.00081 0.05635 0.00000 0.01213 0.00000 6 3S -0.26478 -1.05154 0.00000 -0.51933 0.00000 7 3PX 0.00000 0.00000 0.10325 0.00000 -0.07049 8 3PY 0.99766 0.74483 0.00000 0.24824 0.00000 9 3PZ 0.02182 -0.28197 0.00000 0.01204 0.00000 10 4S -0.01913 2.06691 0.00000 1.12277 0.00000 11 4PX 0.00000 0.00000 0.09714 0.00000 -0.21722 12 4PY -0.73447 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0.01798 0.00555 33 3PY 0.00644 0.01246 0.03593 -0.00772 0.04065 34 3PZ 0.00459 -0.01544 0.01521 0.01561 0.01455 35 5 O 1S -0.03351 0.00000 0.00000 0.00000 0.00000 36 2S 0.16030 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.33680 38 2PY 0.00000 0.22777 0.00000 0.20471 0.00000 39 2PZ -0.08964 0.00000 0.00000 0.00000 0.00000 40 3S -0.02107 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.05882 42 3PY 0.00000 0.15005 0.00000 -0.34880 0.00000 43 3PZ -0.12592 0.00000 0.00000 0.00000 0.00000 44 4XX 0.04359 0.00000 0.00000 0.00000 0.00000 45 4YY -0.02520 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.03758 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 -0.09785 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.04985 49 4YZ 0.00000 0.05917 0.00000 -0.06233 0.00000 50 6 Si 1S -0.01294 0.02825 0.00000 0.01332 0.00000 51 2S 0.03615 0.03966 0.00000 0.01529 0.00000 52 2PX 0.00000 0.00000 0.01251 0.00000 0.01151 53 2PY 0.22285 -0.14602 0.00000 -0.06441 0.00000 54 2PZ -0.00081 -0.05635 0.00000 -0.01213 0.00000 55 3S -0.26478 1.05154 0.00000 0.51933 0.00000 56 3PX 0.00000 0.00000 -0.10325 0.00000 -0.07049 57 3PY -0.99766 0.74483 0.00000 0.24824 0.00000 58 3PZ 0.02182 0.28197 0.00000 -0.01204 0.00000 59 4S -0.01913 -2.06691 0.00000 -1.12277 0.00000 60 4PX 0.00000 0.00000 -0.09714 0.00000 -0.21722 61 4PY 0.73447 -1.15180 0.00000 -0.71455 0.00000 62 4PZ 0.09058 0.03979 0.00000 -0.13450 0.00000 63 5XX -0.03240 0.14284 0.00000 -0.02748 0.00000 64 5YY 0.12795 -0.07061 0.00000 -0.46785 0.00000 65 5ZZ -0.07092 -0.15354 0.00000 0.36796 0.00000 66 5XY 0.00000 0.00000 0.64679 0.00000 -0.44624 67 5XZ 0.00000 0.00000 -0.03100 0.00000 0.45677 68 5YZ -0.02963 -0.28312 0.00000 0.35889 0.00000 69 7 H 1S 0.03943 0.08024 0.00000 -0.06143 0.00000 70 2S -0.11733 -0.00429 0.00000 0.30393 0.00000 71 3PX 0.00000 0.00000 -0.03201 0.00000 0.04541 72 3PY -0.00631 -0.00775 0.00000 0.03256 0.00000 73 3PZ -0.01490 -0.01060 0.00000 0.02386 0.00000 74 8 H 1S -0.00842 0.01409 0.10523 0.12073 0.07074 75 2S 0.07868 0.40723 -0.29468 -0.07439 -0.32816 76 3PX 0.00220 -0.01252 0.00691 0.01798 0.00555 77 3PY -0.00644 0.01246 -0.03593 -0.00772 0.04065 78 3PZ 0.00459 0.01544 0.01521 -0.01561 -0.01455 79 9 H 1S -0.00842 0.01409 -0.10523 0.12073 -0.07074 80 2S 0.07868 0.40723 0.29468 -0.07439 0.32816 81 3PX -0.00220 0.01252 0.00691 -0.01798 0.00555 82 3PY -0.00644 0.01246 0.03593 -0.00772 -0.04065 83 3PZ 0.00459 0.01544 -0.01521 -0.01561 0.01455 41 42 43 44 45 (A1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 0.58719 0.66190 0.67110 0.67616 0.68568 1 1 Si 1S -0.00107 -0.00012 0.00000 0.00000 0.00445 2 2S 0.00172 -0.00126 0.00000 0.00000 0.02122 3 2PX 0.00000 0.00000 0.03335 0.02437 0.00000 4 2PY -0.00611 -0.01774 0.00000 0.00000 0.01493 5 2PZ -0.00759 -0.02210 0.00000 0.00000 0.01732 6 3S -0.04726 -0.02435 0.00000 0.00000 0.21606 7 3PX 0.00000 0.00000 -0.05024 -0.05036 0.00000 8 3PY 0.00586 0.02999 0.00000 0.00000 -0.08802 9 3PZ 0.04429 0.01037 0.00000 0.00000 -0.01866 10 4S 0.00285 -0.12113 0.00000 0.00000 -0.54890 11 4PX 0.00000 0.00000 0.61003 0.96355 0.00000 12 4PY -0.06226 -0.28735 0.00000 0.00000 0.42784 13 4PZ 0.17811 -0.56035 0.00000 0.00000 1.05618 14 5XX -0.46562 0.28666 0.00000 0.00000 -0.57622 15 5YY 0.00519 -0.01039 0.00000 0.00000 0.08906 16 5ZZ 0.50647 -0.24157 0.00000 0.00000 0.48944 17 5XY 0.00000 0.00000 0.42846 -0.03039 0.00000 18 5XZ 0.00000 0.00000 -0.43468 -0.65191 0.00000 19 5YZ -0.29502 -0.53049 0.00000 0.00000 0.24007 20 2 H 1S -0.04501 0.08325 -0.24591 -0.21465 -0.10220 21 2S 0.18376 -0.33724 0.77677 0.90480 0.64023 22 3PX 0.02393 0.00419 -0.01552 -0.01355 0.00794 23 3PY 0.01697 0.00854 -0.01591 0.01856 0.00685 24 3PZ -0.03539 0.00907 -0.00459 0.00407 -0.02313 25 3 H 1S 0.04154 -0.32636 0.00000 0.00000 0.22977 26 2S -0.21821 1.02885 0.00000 0.00000 -1.04963 27 3PX 0.00000 0.00000 -0.00225 -0.02842 0.00000 28 3PY -0.03789 -0.00283 0.00000 0.00000 -0.02207 29 3PZ 0.01758 0.01838 0.00000 0.00000 -0.00518 30 4 H 1S -0.04501 0.08325 0.24591 0.21465 -0.10220 31 2S 0.18376 -0.33724 -0.77677 -0.90480 0.64023 32 3PX -0.02393 -0.00419 -0.01552 -0.01355 -0.00794 33 3PY 0.01697 0.00854 0.01591 -0.01856 0.00685 34 3PZ -0.03539 0.00907 0.00459 -0.00407 -0.02313 35 5 O 1S 0.01499 0.01531 0.00000 0.00000 0.00000 36 2S 0.01617 0.06363 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.28281 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.01515 39 2PZ -0.37683 -0.22608 0.00000 0.00000 0.00000 40 3S -0.24064 -0.31789 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 -0.13510 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.06055 43 3PZ 0.12658 0.17493 0.00000 0.00000 0.00000 44 4XX -0.01043 0.05157 0.00000 0.00000 0.00000 45 4YY 0.01893 0.03988 0.00000 0.00000 0.00000 46 4ZZ 0.02006 -0.01926 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.03670 0.00000 48 4XZ 0.00000 0.00000 0.02014 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01538 50 6 Si 1S -0.00107 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71 3PX 0.00000 0.00000 -0.00225 0.02842 0.00000 72 3PY 0.03789 0.00283 0.00000 0.00000 -0.02207 73 3PZ 0.01758 0.01838 0.00000 0.00000 0.00518 74 8 H 1S -0.04501 0.08325 -0.24591 0.21465 0.10220 75 2S 0.18376 -0.33724 0.77677 -0.90480 -0.64023 76 3PX 0.02393 0.00419 -0.01552 0.01355 -0.00794 77 3PY -0.01697 -0.00854 0.01591 0.01856 0.00685 78 3PZ -0.03539 0.00907 -0.00459 -0.00407 0.02313 79 9 H 1S -0.04501 0.08325 0.24591 -0.21465 0.10220 80 2S 0.18376 -0.33724 -0.77677 0.90480 -0.64023 81 3PX -0.02393 -0.00419 -0.01552 0.01355 0.00794 82 3PY -0.01697 -0.00854 -0.01591 -0.01856 0.00685 83 3PZ -0.03539 0.00907 0.00459 0.00407 0.02313 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.81028 0.89534 1.03692 1.08984 1.10876 1 1 Si 1S -0.01642 -0.02667 -0.00720 0.00000 0.00465 2 2S 0.04830 0.04020 0.03449 0.00000 0.00232 3 2PX 0.00000 0.00000 0.00000 0.07210 0.00000 4 2PY -0.05017 -0.04834 0.06622 0.00000 -0.01547 5 2PZ -0.00486 0.02449 -0.00602 0.00000 -0.02681 6 3S 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0.00000 0.24131 0.00000 68 5YZ -0.08437 0.26473 0.04381 0.00000 -0.44317 69 7 H 1S 0.21858 -0.42390 0.43302 0.00000 -0.68137 70 2S -0.61549 1.02814 -0.47749 0.00000 0.84579 71 3PX 0.00000 0.00000 0.00000 0.00212 0.00000 72 3PY 0.03031 -0.00990 -0.04035 0.00000 -0.01760 73 3PZ 0.00218 0.01590 -0.01269 0.00000 -0.04090 74 8 H 1S 0.29548 -0.36204 0.43525 -0.42138 0.13588 75 2S -0.83151 0.97036 -0.61859 0.23016 -0.05047 76 3PX 0.01296 -0.00923 0.00090 0.01704 -0.01013 77 3PY 0.01367 -0.02139 -0.01682 0.03363 0.02277 78 3PZ 0.00612 -0.01386 -0.00381 0.01688 -0.02013 79 9 H 1S 0.29548 -0.36204 0.43525 0.42138 0.13588 80 2S -0.83151 0.97036 -0.61859 -0.23016 -0.05047 81 3PX -0.01296 0.00923 -0.00090 0.01704 0.01013 82 3PY 0.01367 -0.02139 -0.01682 -0.03363 0.02277 83 3PZ 0.00612 -0.01386 -0.00381 -0.01688 -0.02013 51 52 53 54 55 (A1)--V (A2)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 1.12909 1.13211 1.14717 1.15202 1.15878 1 1 Si 1S 0.00500 0.00000 0.00000 -0.00191 -0.00690 2 2S 0.00235 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(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 1.25965 1.50718 1.78585 1.79040 1.86446 1 1 Si 1S -0.00155 -0.01481 0.00000 -0.00079 0.00000 2 2S -0.00877 -0.08353 0.00000 -0.00040 0.00000 3 2PX 0.00000 0.00000 -0.01642 0.00000 0.02556 4 2PY -0.05337 -0.07732 0.00000 -0.00542 0.00000 5 2PZ -0.01825 0.06185 0.00000 -0.00900 0.00000 6 3S -0.03980 -0.70122 0.00000 -0.02655 0.00000 7 3PX 0.00000 0.00000 0.05953 0.00000 -0.13186 8 3PY 0.54251 1.17313 0.00000 0.04587 0.00000 9 3PZ 0.03108 -0.50574 0.00000 0.06550 0.00000 10 4S -1.21235 -0.85797 0.00000 0.00274 0.00000 11 4PX 0.00000 0.00000 -0.03824 0.00000 0.09984 12 4PY 0.07511 0.03631 0.00000 -0.00293 0.00000 13 4PZ -0.04231 0.04817 0.00000 0.00336 0.00000 14 5XX 0.05897 0.17123 0.00000 0.06347 0.00000 15 5YY -0.41663 -0.51867 0.00000 -0.05325 0.00000 16 5ZZ 0.17088 -0.01159 0.00000 -0.01167 0.00000 17 5XY 0.00000 0.00000 -0.08076 0.00000 0.15029 18 5XZ 0.00000 0.00000 -0.03492 0.00000 -0.08579 19 5YZ -0.05708 0.46207 0.00000 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3PZ 0.34533 -0.34487 -0.05742 -0.15415 -0.11491 79 9 H 1S -0.00119 0.00073 0.02524 -0.04115 -0.04539 80 2S 0.00163 0.00092 -0.02491 0.11019 0.14075 81 3PX -0.20750 0.20757 0.09006 -0.04176 0.23140 82 3PY 0.07553 -0.07427 0.37489 0.19995 0.38034 83 3PZ -0.34533 0.34487 -0.05742 -0.15415 0.11491 66 67 68 69 70 (B2)--V (A2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 2.17173 2.17656 2.18055 2.21376 2.22438 1 1 Si 1S 0.00291 0.00000 -0.00028 -0.00110 0.00000 2 2S 0.00614 0.00000 -0.00206 0.00221 0.00000 3 2PX 0.00000 0.03414 0.00000 0.00000 0.01277 4 2PY 0.00516 0.00000 0.01542 -0.01148 0.00000 5 2PZ 0.01993 0.00000 0.00818 0.01637 0.00000 6 3S 0.10543 0.00000 0.03132 -0.02103 0.00000 7 3PX 0.00000 -0.14119 0.00000 0.00000 -0.04887 8 3PY -0.13188 0.00000 0.00402 0.07558 0.00000 9 3PZ -0.04496 0.00000 -0.05183 -0.06726 0.00000 10 4S 0.04557 0.00000 -0.10759 -0.04200 0.00000 11 4PX 0.00000 -0.20404 0.00000 0.00000 -0.07120 12 4PY 0.07390 0.00000 -0.16278 0.02654 0.00000 13 4PZ -0.23773 0.00000 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0.27661 34 3PZ 0.31965 0.19922 0.13484 0.38771 0.20955 35 5 O 1S 0.00000 0.00000 -0.01096 -0.00229 0.00000 36 2S 0.00000 0.00000 0.09625 -0.15445 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00809 38 2PY -0.01766 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.04415 -0.00879 0.00000 40 3S 0.00000 0.00000 -0.03537 0.33345 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.02659 42 3PY -0.23440 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.04543 -0.04223 0.00000 44 4XX 0.00000 0.00000 -0.09381 0.04542 0.00000 45 4YY 0.00000 0.00000 0.28611 -0.01530 0.00000 46 4ZZ 0.00000 0.00000 -0.19006 -0.07010 0.00000 47 4XY 0.00000 0.49945 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.19107 49 4YZ 0.41294 0.00000 0.00000 0.00000 0.00000 50 6 Si 1S -0.00291 0.00000 -0.00028 -0.00110 0.00000 51 2S -0.00614 0.00000 -0.00206 0.00221 0.00000 52 2PX 0.00000 -0.03414 0.00000 0.00000 0.01277 53 2PY 0.00516 0.00000 -0.01542 0.01148 0.00000 54 2PZ -0.01993 0.00000 0.00818 0.01637 0.00000 55 3S -0.10543 0.00000 0.03132 -0.02103 0.00000 56 3PX 0.00000 0.14119 0.00000 0.00000 -0.04887 57 3PY -0.13188 0.00000 -0.00402 -0.07558 0.00000 58 3PZ 0.04496 0.00000 -0.05183 -0.06726 0.00000 59 4S -0.04557 0.00000 -0.10759 -0.04200 0.00000 60 4PX 0.00000 0.20404 0.00000 0.00000 -0.07120 61 4PY 0.07390 0.00000 0.16278 -0.02654 0.00000 62 4PZ 0.23773 0.00000 -0.01542 -0.07597 0.00000 63 5XX 0.16670 0.00000 0.00724 -0.19242 0.00000 64 5YY -0.22607 0.00000 -0.23075 -0.04318 0.00000 65 5ZZ -0.00507 0.00000 0.08766 0.21132 0.00000 66 5XY 0.00000 0.12958 0.00000 0.00000 0.21437 67 5XZ 0.00000 0.16361 0.00000 0.00000 -0.17580 68 5YZ 0.04908 0.00000 -0.11950 0.09118 0.00000 69 7 H 1S 0.04366 0.00000 -0.05572 -0.03413 0.00000 70 2S -0.12522 0.00000 0.13783 0.07684 0.00000 71 3PX 0.00000 -0.47746 0.00000 0.00000 0.51863 72 3PY -0.30718 0.00000 -0.29310 -0.11875 0.00000 73 3PZ -0.25031 0.00000 -0.17992 -0.06941 0.00000 74 8 H 1S -0.05711 -0.06213 -0.01844 0.01568 0.03429 75 2S 0.14766 0.16350 0.05175 -0.03414 -0.07602 76 3PX 0.21743 -0.19296 0.04272 -0.28402 0.05659 77 3PY -0.07274 0.15303 -0.41657 0.15467 0.27661 78 3PZ -0.31965 0.19922 0.13484 0.38771 -0.20955 79 9 H 1S -0.05711 0.06213 -0.01844 0.01568 -0.03429 80 2S 0.14766 -0.16350 0.05175 -0.03414 0.07602 81 3PX -0.21743 -0.19296 -0.04272 0.28402 0.05659 82 3PY -0.07274 -0.15303 -0.41657 0.15467 -0.27661 83 3PZ -0.31965 -0.19922 0.13484 0.38771 0.20955 71 72 73 74 75 (B2)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.24558 2.25248 2.39438 2.45676 2.54234 1 1 Si 1S -0.00413 0.00000 -0.03762 0.04589 0.02775 2 2S -0.00051 0.00000 0.03311 -0.14606 -0.17317 3 2PX 0.00000 0.01507 0.00000 0.00000 0.00000 4 2PY -0.03730 0.00000 -0.07031 -0.00014 -0.10491 5 2PZ 0.00982 0.00000 0.00893 -0.00155 0.02125 6 3S -0.18021 0.00000 -1.55420 1.69168 1.00028 7 3PX 0.00000 -0.08185 0.00000 0.00000 0.00000 8 3PY 0.32895 0.00000 0.89959 -0.11728 0.95719 9 3PZ -0.10374 0.00000 -0.20128 0.03031 -0.22271 10 4S -0.44681 0.00000 -0.52814 0.37238 0.14663 11 4PX 0.00000 0.09781 0.00000 0.00000 0.00000 12 4PY 0.24875 0.00000 -0.00269 0.06790 0.00095 13 4PZ 0.15437 0.00000 -0.04828 -0.02159 -0.05825 14 5XX 0.17058 0.00000 0.35417 -0.46035 -0.27833 15 5YY 0.02162 0.00000 -0.13163 -0.44101 -1.01665 16 5ZZ -0.15419 0.00000 0.47955 -0.43467 -0.25117 17 5XY 0.00000 0.32165 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.08811 0.00000 0.00000 0.00000 19 5YZ 0.13546 0.00000 0.00345 -0.03861 0.12866 20 2 H 1S -0.03570 -0.01136 -0.06218 0.05536 -0.00013 21 2S 0.14423 0.04299 0.26010 -0.37702 -0.30951 22 3PX 0.12485 -0.00234 0.03179 -0.32174 -0.37136 23 3PY -0.21561 0.37366 -0.25804 0.10705 -0.01888 24 3PZ -0.28316 0.12529 0.19681 -0.19819 -0.16387 25 3 H 1S 0.04331 0.00000 -0.04961 0.05902 0.00744 26 2S -0.08402 0.00000 0.29325 -0.37231 -0.26771 27 3PX 0.00000 -0.35381 0.00000 0.00000 0.00000 28 3PY -0.43044 0.00000 -0.08771 0.25575 0.18527 29 3PZ 0.24925 0.00000 -0.17829 0.29301 0.32575 30 4 H 1S -0.03570 0.01136 -0.06218 0.05536 -0.00013 31 2S 0.14423 -0.04299 0.26010 -0.37702 -0.30951 32 3PX -0.12485 -0.00234 -0.03179 0.32174 0.37136 33 3PY -0.21561 -0.37366 -0.25804 0.10705 -0.01888 34 3PZ -0.28316 -0.12529 0.19681 -0.19819 -0.16387 35 5 O 1S 0.00000 0.00000 0.00000 -0.01121 0.00000 36 2S 0.00000 0.00000 0.00000 0.53777 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.15246 0.00000 -0.37430 0.00000 -0.06043 39 2PZ 0.00000 0.00000 0.00000 -0.03851 0.00000 40 3S 0.00000 0.00000 0.00000 -1.02855 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.74732 0.00000 2.06467 0.00000 1.42444 43 3PZ 0.00000 0.00000 0.00000 0.13991 0.00000 44 4XX 0.00000 0.00000 0.00000 0.17139 0.00000 45 4YY 0.00000 0.00000 0.00000 -0.37281 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.15493 0.00000 47 4XY 0.00000 0.49414 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.06366 0.00000 -0.79417 0.00000 -0.55127 50 6 Si 1S 0.00413 0.00000 0.03762 0.04589 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0.00000 0.00000 0.00000 72 3PY -0.43044 0.00000 -0.08771 -0.25575 0.18527 73 3PZ -0.24925 0.00000 0.17829 0.29301 -0.32575 74 8 H 1S 0.03570 0.01136 0.06218 0.05536 0.00013 75 2S -0.14423 -0.04299 -0.26010 -0.37702 0.30951 76 3PX -0.12485 0.00234 -0.03179 -0.32174 0.37136 77 3PY -0.21561 0.37366 -0.25804 -0.10705 -0.01888 78 3PZ 0.28316 -0.12529 -0.19681 -0.19819 0.16387 79 9 H 1S 0.03570 -0.01136 0.06218 0.05536 0.00013 80 2S -0.14423 0.04299 -0.26010 -0.37702 0.30951 81 3PX 0.12485 0.00234 0.03179 0.32174 -0.37136 82 3PY -0.21561 -0.37366 -0.25804 -0.10705 -0.01888 83 3PZ 0.28316 0.12529 -0.19681 -0.19819 0.16387 76 77 78 79 80 (A2)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.76962 2.77391 2.77681 2.78107 2.79102 1 1 Si 1S 0.00000 0.00234 0.00000 -0.00063 0.02336 2 2S 0.00000 0.00064 0.00000 0.00008 -0.12114 3 2PX -0.09784 0.00000 -0.10395 0.00000 0.00000 4 2PY 0.00000 -0.01835 0.00000 -0.02365 -0.13602 5 2PZ 0.00000 -0.10013 0.00000 -0.09943 0.03308 6 3S 0.00000 0.12007 0.00000 -0.03890 1.38717 7 3PX 0.55135 0.00000 0.58644 0.00000 0.00000 8 3PY 0.00000 0.07640 0.00000 0.14560 1.14738 9 3PZ 0.00000 0.57096 0.00000 0.56176 -0.25809 10 4S 0.00000 -0.04594 0.00000 0.01117 -0.33346 11 4PX 0.08667 0.00000 0.08031 0.00000 0.00000 12 4PY 0.00000 0.04286 0.00000 0.01156 -0.02544 13 4PZ 0.00000 0.11944 0.00000 0.06849 0.03112 14 5XX 0.00000 -0.37101 0.00000 -0.32903 -0.42987 15 5YY 0.00000 0.09783 0.00000 0.11374 -1.46078 16 5ZZ 0.00000 0.19643 0.00000 0.25175 -0.52213 17 5XY 0.20953 0.00000 0.15743 0.00000 0.00000 18 5XZ -0.44723 0.00000 -0.44436 0.00000 0.00000 19 5YZ 0.00000 0.32208 0.00000 0.33756 0.31686 20 2 H 1S 0.12176 0.06679 0.12606 0.07380 -0.05879 21 2S 0.32903 0.21122 0.32710 0.18059 -0.02753 22 3PX 0.48993 0.30626 0.48263 0.29249 -0.11421 23 3PY -0.14259 -0.09562 -0.16456 -0.09390 -0.03475 24 3PZ 0.34495 0.16015 0.34212 0.16615 -0.08296 25 3 H 1S 0.00000 -0.13739 0.00000 -0.15411 -0.06859 26 2S 0.00000 -0.40634 0.00000 -0.37242 -0.03775 27 3PX 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0.00000 0.00000 48 4XZ 0.00000 0.00000 0.10139 0.00000 0.00000 49 4YZ 0.00000 -0.02705 0.00000 0.00000 0.00000 50 6 Si 1S 0.00000 -0.00234 0.00000 -0.00063 0.02336 51 2S 0.00000 -0.00064 0.00000 0.00008 -0.12114 52 2PX 0.09784 0.00000 -0.10395 0.00000 0.00000 53 2PY 0.00000 -0.01835 0.00000 0.02365 0.13602 54 2PZ 0.00000 0.10013 0.00000 -0.09943 0.03308 55 3S 0.00000 -0.12007 0.00000 -0.03890 1.38717 56 3PX -0.55135 0.00000 0.58644 0.00000 0.00000 57 3PY 0.00000 0.07640 0.00000 -0.14560 -1.14738 58 3PZ 0.00000 -0.57096 0.00000 0.56176 -0.25809 59 4S 0.00000 0.04594 0.00000 0.01117 -0.33346 60 4PX -0.08667 0.00000 0.08031 0.00000 0.00000 61 4PY 0.00000 0.04286 0.00000 -0.01156 0.02544 62 4PZ 0.00000 -0.11944 0.00000 0.06849 0.03112 63 5XX 0.00000 0.37101 0.00000 -0.32903 -0.42987 64 5YY 0.00000 -0.09783 0.00000 0.11374 -1.46078 65 5ZZ 0.00000 -0.19643 0.00000 0.25175 -0.52213 66 5XY 0.20953 0.00000 -0.15743 0.00000 0.00000 67 5XZ 0.44723 0.00000 -0.44436 0.00000 0.00000 68 5YZ 0.00000 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-0.00451 47 4XY 0.00112 48 4XZ 0.00059 49 4YZ 0.00227 50 6 Si 1S 1.99869 51 2S 1.99063 52 2PX 1.98858 53 2PY 1.98685 54 2PZ 1.98846 55 3S 1.04847 56 3PX 0.64959 57 3PY 0.45749 58 3PZ 0.64526 59 4S 0.17340 60 4PX 0.12529 61 4PY 0.00911 62 4PZ 0.12310 63 5XX 0.00097 64 5YY 0.01340 65 5ZZ -0.00906 66 5XY 0.04073 67 5XZ 0.04460 68 5YZ 0.06569 69 7 H 1S 0.51559 70 2S 0.58821 71 3PX 0.00036 72 3PY 0.00148 73 3PZ 0.00362 74 8 H 1S 0.51503 75 2S 0.59612 76 3PX 0.00333 77 3PY 0.00049 78 3PZ 0.00164 79 9 H 1S 0.51503 80 2S 0.59612 81 3PX 0.00333 82 3PY 0.00049 83 3PZ 0.00164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.859907 0.375107 0.378355 0.375107 0.355322 0.000375 2 H 0.375107 0.804776 -0.021274 -0.022795 -0.018101 -0.001554 3 H 0.378355 -0.021274 0.791694 -0.021274 -0.018434 0.000195 4 H 0.375107 -0.022795 -0.021274 0.804776 -0.018101 -0.001554 5 O 0.355322 -0.018101 -0.018434 -0.018101 8.031134 0.355322 6 Si 0.000375 -0.001554 0.000195 -0.001554 0.355322 11.859907 7 H 0.000195 -0.000019 0.000034 -0.000019 -0.018434 0.378355 8 H -0.001554 0.000523 -0.000019 -0.000048 -0.018101 0.375107 9 H -0.001554 -0.000048 -0.000019 0.000523 -0.018101 0.375107 7 8 9 1 Si 0.000195 -0.001554 -0.001554 2 H -0.000019 0.000523 -0.000048 3 H 0.000034 -0.000019 -0.000019 4 H -0.000019 -0.000048 0.000523 5 O -0.018434 -0.018101 -0.018101 6 Si 0.378355 0.375107 0.375107 7 H 0.791694 -0.021274 -0.021274 8 H -0.021274 0.804776 -0.022795 9 H -0.021274 -0.022795 0.804776 Mulliken charges: 1 1 Si 0.658741 2 H -0.116615 3 H -0.109258 4 H -0.116615 5 O -0.632506 6 Si 0.658741 7 H -0.109258 8 H -0.116615 9 H -0.116615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.316253 5 O -0.632506 6 Si 0.316253 Electronic spatial extent (au): = 474.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3711 Tot= 0.3711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6423 YY= -33.3002 ZZ= -35.7882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7321 YY= 1.6101 ZZ= -0.8780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3156 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9805 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.0602 YYYY= -551.8383 ZZZZ= -85.0386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.8884 XXZZ= -28.2562 YYZZ= -115.2239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.576838905741D+02 E-N=-1.878352638661D+03 KE= 6.549828901377D+02 Symmetry A1 KE= 3.310516429179D+02 Symmetry A2 KE= 2.605393013021D+01 Symmetry B1 KE= 3.019558184008D+01 Symmetry B2 KE= 2.676817352495D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -66.158753 92.104694 2 (A1)--O -66.158743 92.106219 3 (A1)--O -19.150964 29.025624 4 (B2)--O -5.305405 13.112320 5 (A1)--O -5.305385 13.114738 6 (A1)--O -3.665690 12.137859 7 (B2)--O -3.665667 12.134980 8 (B1)--O -3.663102 12.150223 9 (A2)--O -3.663094 12.151590 10 (A1)--O -3.663064 12.149518 11 (B2)--O -3.663057 12.150877 12 (A1)--O -0.990279 2.763835 13 (B2)--O -0.594160 1.812612 14 (A1)--O -0.507076 1.263377 15 (B2)--O -0.432632 1.639518 16 (A1)--O -0.405066 1.470876 17 (B1)--O -0.404027 1.445870 18 (B2)--O -0.349443 0.885867 19 (A2)--O -0.349050 0.875375 20 (A1)--O -0.306296 1.493776 21 (B1)--O -0.303517 1.501697 22 (A1)--V -0.002239 1.013740 23 (B2)--V 0.049521 0.726353 24 (A1)--V 0.074101 0.777413 25 (A2)--V 0.075496 0.750577 26 (B1)--V 0.096201 0.751527 27 (B2)--V 0.096826 0.893020 28 (A1)--V 0.120257 1.822112 29 (B2)--V 0.142748 1.786506 30 (A1)--V 0.178092 0.633158 31 (A1)--V 0.226972 1.698638 32 (B1)--V 0.227495 1.741618 33 (B2)--V 0.230993 1.388453 34 (A2)--V 0.238117 1.479531 35 (B2)--V 0.273938 1.161860 36 (A1)--V 0.319739 2.155964 37 (B2)--V 0.434393 1.946457 38 (A2)--V 0.540762 1.517717 39 (B2)--V 0.566699 1.676978 40 (B1)--V 0.583252 1.844902 41 (A1)--V 0.587188 1.934501 42 (A1)--V 0.661897 1.664934 43 (B1)--V 0.671099 1.783422 44 (A2)--V 0.676156 1.517279 45 (B2)--V 0.685682 1.525276 46 (A1)--V 0.810283 2.275020 47 (B2)--V 0.895343 2.765795 48 (A1)--V 1.036923 2.672178 49 (B1)--V 1.089839 3.146725 50 (A1)--V 1.108761 2.733603 51 (A1)--V 1.129090 3.008325 52 (A2)--V 1.132110 2.554700 53 (B1)--V 1.147167 2.756594 54 (B2)--V 1.152023 2.583123 55 (B2)--V 1.158777 3.224138 56 (A1)--V 1.259648 2.335601 57 (B2)--V 1.507181 3.168744 58 (B1)--V 1.785850 2.846437 59 (A1)--V 1.790395 2.846632 60 (A2)--V 1.864458 2.902536 61 (B1)--V 1.980237 2.751495 62 (A2)--V 1.980258 2.751515 63 (B2)--V 2.049564 3.029572 64 (A1)--V 2.107189 2.949121 65 (B1)--V 2.107332 2.925357 66 (B2)--V 2.171727 3.024675 67 (A2)--V 2.176564 3.075497 68 (A1)--V 2.180552 3.012138 69 (A1)--V 2.213764 3.034935 70 (B1)--V 2.224384 3.049569 71 (B2)--V 2.245578 3.107007 72 (A2)--V 2.252481 3.158618 73 (B2)--V 2.394380 4.092415 74 (A1)--V 2.456763 4.283757 75 (B2)--V 2.542338 4.095701 76 (A2)--V 2.769615 3.899453 77 (B2)--V 2.773909 3.915692 78 (B1)--V 2.776805 3.936970 79 (A1)--V 2.781073 3.935199 80 (A1)--V 2.791023 4.671384 81 (A1)--V 3.022190 7.850454 82 (B2)--V 3.062294 8.007992 83 (A1)--V 3.696436 10.205029 Total kinetic energy from orbitals= 6.549828901377D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 21119 in NPA, 27905 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.49692 2 Si 1 S Cor( 2S) 1.99871 -5.85224 3 Si 1 S Val( 3S) 0.96480 -0.21529 4 Si 1 S Ryd( 4S) 0.00030 0.29101 5 Si 1 S Ryd( 5S) 0.00002 2.94952 6 Si 1 px Cor( 2p) 1.99993 -3.65719 7 Si 1 px Val( 3p) 0.70348 0.01760 8 Si 1 px Ryd( 4p) 0.00186 0.20996 9 Si 1 py Cor( 2p) 1.99961 -3.65651 10 Si 1 py Val( 3p) 0.34662 0.03369 11 Si 1 py Ryd( 4p) 0.00046 0.27643 12 Si 1 pz Cor( 2p) 1.99991 -3.65709 13 Si 1 pz Val( 3p) 0.68690 0.02057 14 Si 1 pz Ryd( 4p) 0.00182 0.22194 15 Si 1 dxy Ryd( 3d) 0.00674 0.67272 16 Si 1 dxz Ryd( 3d) 0.01124 0.76558 17 Si 1 dyz Ryd( 3d) 0.01160 0.81211 18 Si 1 dx2y2 Ryd( 3d) 0.00845 0.89723 19 Si 1 dz2 Ryd( 3d) 0.00397 0.71646 20 H 2 S Val( 1S) 1.21475 -0.15163 21 H 2 S Ryd( 2S) 0.00061 0.87415 22 H 2 px Ryd( 2p) 0.00021 2.49985 23 H 2 py Ryd( 2p) 0.00004 2.16006 24 H 2 pz Ryd( 2p) 0.00010 2.28224 25 H 3 S Val( 1S) 1.20726 -0.14928 26 H 3 S Ryd( 2S) 0.00051 0.87002 27 H 3 px Ryd( 2p) 0.00002 2.11603 28 H 3 py Ryd( 2p) 0.00009 2.30058 29 H 3 pz Ryd( 2p) 0.00022 2.53630 30 H 4 S Val( 1S) 1.21475 -0.15163 31 H 4 S Ryd( 2S) 0.00061 0.87415 32 H 4 px Ryd( 2p) 0.00021 2.49985 33 H 4 py Ryd( 2p) 0.00004 2.16006 34 H 4 pz Ryd( 2p) 0.00010 2.28224 35 O 5 S Cor( 1S) 1.99987 -18.97400 36 O 5 S Val( 2S) 1.71895 -0.96860 37 O 5 S Ryd( 3S) 0.00013 1.50405 38 O 5 S Ryd( 4S) 0.00000 3.62904 39 O 5 px Val( 2p) 1.90192 -0.32840 40 O 5 px Ryd( 3p) 0.00092 1.04486 41 O 5 py Val( 2p) 1.71481 -0.44286 42 O 5 py Ryd( 3p) 0.00037 1.47346 43 O 5 pz Val( 2p) 1.88802 -0.33614 44 O 5 pz Ryd( 3p) 0.00088 1.04070 45 O 5 dxy Ryd( 3d) 0.00008 1.98457 46 O 5 dxz Ryd( 3d) 0.00028 1.79702 47 O 5 dyz Ryd( 3d) 0.00017 2.25530 48 O 5 dx2y2 Ryd( 3d) 0.00108 2.34675 49 O 5 dz2 Ryd( 3d) 0.00072 1.94434 50 Si 6 S Cor( 1S) 2.00000 -65.49692 51 Si 6 S Cor( 2S) 1.99871 -5.85224 52 Si 6 S Val( 3S) 0.96480 -0.21529 53 Si 6 S Ryd( 4S) 0.00030 0.29101 54 Si 6 S Ryd( 5S) 0.00002 2.94952 55 Si 6 px Cor( 2p) 1.99993 -3.65719 56 Si 6 px Val( 3p) 0.70348 0.01760 57 Si 6 px Ryd( 4p) 0.00186 0.20996 58 Si 6 py Cor( 2p) 1.99961 -3.65651 59 Si 6 py Val( 3p) 0.34662 0.03369 60 Si 6 py Ryd( 4p) 0.00046 0.27643 61 Si 6 pz Cor( 2p) 1.99991 -3.65709 62 Si 6 pz Val( 3p) 0.68690 0.02057 63 Si 6 pz Ryd( 4p) 0.00182 0.22194 64 Si 6 dxy Ryd( 3d) 0.00674 0.67272 65 Si 6 dxz Ryd( 3d) 0.01124 0.76558 66 Si 6 dyz Ryd( 3d) 0.01160 0.81211 67 Si 6 dx2y2 Ryd( 3d) 0.00845 0.89723 68 Si 6 dz2 Ryd( 3d) 0.00397 0.71646 69 H 7 S Val( 1S) 1.20726 -0.14928 70 H 7 S Ryd( 2S) 0.00051 0.87002 71 H 7 px Ryd( 2p) 0.00002 2.11603 72 H 7 py Ryd( 2p) 0.00009 2.30058 73 H 7 pz Ryd( 2p) 0.00022 2.53630 74 H 8 S Val( 1S) 1.21475 -0.15163 75 H 8 S Ryd( 2S) 0.00061 0.87415 76 H 8 px Ryd( 2p) 0.00021 2.49985 77 H 8 py Ryd( 2p) 0.00004 2.16006 78 H 8 pz Ryd( 2p) 0.00010 2.28224 79 H 9 S Val( 1S) 1.21475 -0.15163 80 H 9 S Ryd( 2S) 0.00061 0.87415 81 H 9 px Ryd( 2p) 0.00021 2.49985 82 H 9 py Ryd( 2p) 0.00004 2.16006 83 H 9 pz Ryd( 2p) 0.00010 2.28224 WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.25360 9.99816 2.70180 0.04645 12.74640 H 2 -0.21570 0.00000 1.21475 0.00095 1.21570 H 3 -0.20810 0.00000 1.20726 0.00085 1.20810 H 4 -0.21570 0.00000 1.21475 0.00095 1.21570 O 5 -1.22819 1.99987 7.22370 0.00461 9.22819 Si 6 1.25360 9.99816 2.70180 0.04645 12.74640 H 7 -0.20810 0.00000 1.20726 0.00085 1.20810 H 8 -0.21570 0.00000 1.21475 0.00095 1.21570 H 9 -0.21570 0.00000 1.21475 0.00095 1.21570 ======================================================================= * Total * 0.00000 21.99619 19.90080 0.10302 42.00000 Natural Population -------------------------------------------------------- Core 21.99619 ( 99.9827% of 22) Valence 19.90080 ( 99.5040% of 20) Natural Minimal Basis 41.89698 ( 99.7547% of 42) Natural Rydberg Basis 0.10302 ( 0.2453% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.96)3p( 1.74)3d( 0.04) H 2 1S( 1.21) H 3 1S( 1.21) H 4 1S( 1.21) O 5 [core]2S( 1.72)2p( 5.50) Si 6 [core]3S( 0.96)3p( 1.74)3d( 0.04) H 7 1S( 1.21) H 8 1S( 1.21) H 9 1S( 1.21) 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 41.67343 0.32657 11 8 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 -------------------------------------------------------- Core 21.99616 ( 99.983% of 22) Valence Lewis 19.67727 ( 98.386% of 20) ================== ============================ Total Lewis 41.67343 ( 99.222% of 42) ----------------------------------------------------- Valence non-Lewis 0.28112 ( 0.669% of 42) Rydberg non-Lewis 0.04544 ( 0.108% of 42) ================== ============================ Total non-Lewis 0.32657 ( 0.778% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97912) BD ( 1)Si 1 - H 2 ( 39.40%) 0.6277*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 -0.0423 0.0879 -0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 -0.0035 0.0081 2. (1.98151) BD ( 1)Si 1 - H 3 ( 39.76%) 0.6306*Si 1 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 0.0003 0.4300 0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 0.0937 -0.0275 0.0649 ( 60.24%) 0.7761* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 -0.0079 -0.0132 3. (1.97912) BD ( 1)Si 1 - H 4 ( 39.40%) 0.6277*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 0.0423 -0.0879 -0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 -0.0035 0.0081 4. (1.99198) BD ( 1)Si 1 - O 5 ( 14.55%) 0.3814*Si 1 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 -0.0287 -0.0992 -0.0550 ( 85.45%) 0.9244* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 0.7071 -0.0056 -0.2297 0.0024 0.0000 0.0000 -0.0050 -0.0169 -0.0051 5. (1.99198) BD ( 1) O 5 -Si 6 ( 85.45%) 0.9244* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 -0.7071 0.0056 -0.2297 0.0024 0.0000 0.0000 0.0050 -0.0169 -0.0051 ( 14.55%) 0.3814*Si 6 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 0.0001 0.8528 0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 0.0287 -0.0992 -0.0550 6. (1.98151) BD ( 1)Si 6 - H 7 ( 39.76%) 0.6306*Si 6 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 -0.0003 -0.4300 -0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 -0.0937 -0.0275 0.0649 ( 60.24%) 0.7761* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 0.0079 -0.0132 7. (1.97912) BD ( 1)Si 6 - H 8 ( 39.40%) 0.6277*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 0.0423 0.0879 0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 0.0035 0.0081 8. (1.97912) BD ( 1)Si 6 - H 9 ( 39.40%) 0.6277*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 -0.0423 -0.0879 0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 0.0035 0.0081 9. (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 10. (1.99870) CR ( 2)Si 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99961) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99987) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Si 6 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 16. (1.99870) CR ( 2)Si 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 3)Si 6 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 18. (1.99961) CR ( 4)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99991) CR ( 5)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.91156) LP ( 1) O 5 s( 10.54%)p 8.48( 89.42%)d 0.00( 0.03%) 0.0001 0.3247 0.0037 0.0007 0.0000 0.0000 0.0000 0.0000 0.9456 0.0048 0.0000 0.0000 0.0000 -0.0051 -0.0178 21. (1.90222) LP ( 2) O 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0000 22. (0.00950) RY*( 1)Si 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1100 -0.4316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7676 -0.4610 0.0000 0.0000 0.0000 23. (0.00904) RY*( 2)Si 1 s( 0.15%)p99.99( 20.36%)d99.99( 79.49%) 0.0000 0.0000 0.0071 0.0275 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0048 0.0885 0.0000 0.1100 0.4285 0.0000 0.0000 -0.8271 0.3271 0.0617 24. (0.00042) RY*( 3)Si 1 s( 34.05%)p 0.94( 32.12%)d 0.99( 33.83%) 0.0000 0.0000 -0.0029 0.5831 0.0230 0.0000 0.0000 0.0000 0.0000 0.0776 -0.4070 0.0000 0.0257 -0.3858 0.0000 0.0000 -0.3540 -0.2653 -0.3777 25. (0.00023) RY*( 4)Si 1 s( 3.67%)p15.49( 56.87%)d10.75( 39.46%) 0.0000 0.0000 0.0050 0.1795 0.0668 0.0000 0.0000 0.0000 0.0000 0.0589 0.0462 0.0000 -0.0402 0.7493 0.0000 0.0000 0.1631 -0.5200 -0.3123 26. (0.00017) RY*( 5)Si 1 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 0.8996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4047 -0.1606 0.0000 0.0000 0.0000 27. (0.00010) RY*( 6)Si 1 s( 25.89%)p 1.34( 34.77%)d 1.52( 39.34%) 0.0000 0.0000 -0.0098 0.4771 -0.1766 0.0000 0.0000 0.0000 0.0000 -0.0781 -0.5038 0.0000 -0.0018 0.2962 0.0000 0.0000 0.2880 0.3409 0.4408 28. (0.00003) RY*( 7)Si 1 s( 31.27%)p 1.06( 33.19%)d 1.14( 35.54%) 29. (0.00000) RY*( 8)Si 1 s( 79.61%)p 0.00( 0.32%)d 0.25( 20.06%) 30. (0.00000) RY*( 9)Si 1 s( 25.36%)p 1.03( 26.09%)d 1.91( 48.55%) 31. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 1.03%)d96.50( 98.97%) 32. (0.00064) RY*( 1) H 2 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 0.1387 -0.0510 0.0982 33. (0.00004) RY*( 2) H 2 s( 2.09%)p46.75( 97.91%) 34. (0.00003) RY*( 3) H 2 s( 0.71%)p99.99( 99.29%) 35. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 36. (0.00053) RY*( 1) H 3 s( 96.89%)p 0.03( 3.11%) -0.0049 0.9843 0.0000 -0.0842 -0.1551 37. (0.00004) RY*( 2) H 3 s( 2.84%)p34.19( 97.16%) 38. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 3 s( 0.30%)p99.99( 99.70%) 40. (0.00064) RY*( 1) H 4 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 -0.1387 -0.0510 0.0982 41. (0.00004) RY*( 2) H 4 s( 2.09%)p46.75( 97.91%) 42. (0.00003) RY*( 3) H 4 s( 0.71%)p99.99( 99.29%) 43. (0.00001) RY*( 4) H 4 s( 0.36%)p99.99( 99.64%) 44. (0.00089) RY*( 1) O 5 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 -0.0053 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0925 0.0000 0.0000 0.0000 45. (0.00084) RY*( 2) O 5 s( 0.59%)p99.99( 95.69%)d 6.28( 3.71%) 0.0000 0.0101 0.0762 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0037 -0.9782 0.0000 0.0000 0.0000 0.1749 0.0810 46. (0.00024) RY*( 3) O 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9986 0.0000 0.0000 0.0000 0.0000 -0.0526 0.0000 0.0000 47. (0.00023) RY*( 4) O 5 s( 40.76%)p 0.09( 3.85%)d 1.36( 55.39%) 0.0000 0.0200 0.6371 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1962 0.0000 0.0000 0.0000 0.6526 0.3578 48. (0.00009) RY*( 5) O 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 49. (0.00008) RY*( 6) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 51. (0.00001) RY*( 8) O 5 s( 52.90%)p 0.01( 0.44%)d 0.88( 46.65%) 52. (0.00000) RY*( 9) O 5 s( 99.93%)p 0.00( 0.00%)d 0.00( 0.07%) 53. (0.00000) RY*(10) O 5 s( 5.90%)p 0.01( 0.03%)d15.95( 94.07%) 54. (0.00950) RY*( 1)Si 6 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1100 0.4316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7676 0.4610 0.0000 0.0000 0.0000 55. (0.00904) RY*( 2)Si 6 s( 0.15%)p99.99( 20.36%)d99.99( 79.49%) 0.0000 0.0000 0.0071 0.0275 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0885 0.0000 0.1100 0.4285 0.0000 0.0000 0.8271 0.3271 0.0617 56. (0.00042) RY*( 3)Si 6 s( 34.05%)p 0.94( 32.12%)d 0.99( 33.83%) 0.0000 0.0000 -0.0029 0.5831 0.0230 0.0000 0.0000 0.0000 0.0000 -0.0776 0.4070 0.0000 0.0257 -0.3858 0.0000 0.0000 0.3540 -0.2653 -0.3777 57. (0.00023) RY*( 4)Si 6 s( 3.67%)p15.49( 56.87%)d10.75( 39.46%) 0.0000 0.0000 0.0050 0.1795 0.0668 0.0000 0.0000 0.0000 0.0000 -0.0589 -0.0462 0.0000 -0.0402 0.7493 0.0000 0.0000 -0.1631 -0.5200 -0.3123 58. (0.00017) RY*( 5)Si 6 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 0.8996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4047 -0.1606 0.0000 0.0000 0.0000 59. (0.00010) RY*( 6)Si 6 s( 25.89%)p 1.34( 34.77%)d 1.52( 39.34%) 0.0000 0.0000 -0.0098 0.4771 -0.1766 0.0000 0.0000 0.0000 0.0000 0.0781 0.5038 0.0000 -0.0018 0.2962 0.0000 0.0000 -0.2880 0.3409 0.4408 60. (0.00003) RY*( 7)Si 6 s( 31.27%)p 1.06( 33.19%)d 1.14( 35.54%) 61. (0.00000) RY*( 8)Si 6 s( 79.61%)p 0.00( 0.32%)d 0.25( 20.06%) 62. (0.00000) RY*( 9)Si 6 s( 25.36%)p 1.03( 26.09%)d 1.91( 48.55%) 63. (0.00000) RY*(10)Si 6 s( 0.00%)p 1.00( 1.03%)d96.50( 98.97%) 64. (0.00053) RY*( 1) H 7 s( 96.89%)p 0.03( 3.11%) -0.0049 0.9843 0.0000 0.0842 -0.1551 65. (0.00004) RY*( 2) H 7 s( 2.84%)p34.19( 97.16%) 66. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00001) RY*( 4) H 7 s( 0.30%)p99.99( 99.70%) 68. (0.00064) RY*( 1) H 8 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 0.1387 0.0510 0.0982 69. (0.00004) RY*( 2) H 8 s( 2.09%)p46.75( 97.91%) 70. (0.00003) RY*( 3) H 8 s( 0.71%)p99.99( 99.29%) 71. (0.00001) RY*( 4) H 8 s( 0.36%)p99.99( 99.64%) 72. (0.00064) RY*( 1) H 9 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 -0.1387 0.0510 0.0982 73. (0.00004) RY*( 2) H 9 s( 2.09%)p46.75( 97.91%) 74. (0.00003) RY*( 3) H 9 s( 0.71%)p99.99( 99.29%) 75. (0.00001) RY*( 4) H 9 s( 0.36%)p99.99( 99.64%) 76. (0.03947) BD*( 1)Si 1 - H 2 ( 60.60%) 0.7785*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 -0.0423 0.0879 -0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 -0.0035 0.0081 77. (0.03488) BD*( 1)Si 1 - H 3 ( 60.24%) 0.7761*Si 1 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 0.0003 0.4300 0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 0.0937 -0.0275 0.0649 ( 39.76%) -0.6306* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 -0.0079 -0.0132 78. (0.03947) BD*( 1)Si 1 - H 4 ( 60.60%) 0.7785*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 0.0423 -0.0879 -0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 -0.0035 0.0081 79. (0.02674) BD*( 1)Si 1 - O 5 ( 85.45%) 0.9244*Si 1 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 -0.0287 -0.0992 -0.0550 ( 14.55%) -0.3814* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 0.7071 -0.0056 -0.2297 0.0024 0.0000 0.0000 -0.0050 -0.0169 -0.0051 80. (0.02674) BD*( 1) O 5 -Si 6 ( 14.55%) 0.3814* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 -0.6685 0.0016 0.0001 0.0000 0.0000 0.7071 -0.0056 0.2297 -0.0024 0.0000 0.0000 -0.0050 0.0169 0.0051 ( 85.45%) -0.9244*Si 6 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 -0.0001 -0.4790 0.0125 0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 -0.1699 0.0079 0.0000 0.0000 -0.0287 0.0992 0.0550 81. (0.03488) BD*( 1)Si 6 - H 7 ( 60.24%) 0.7761*Si 6 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 -0.0003 -0.4300 -0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 -0.0937 -0.0275 0.0649 ( 39.76%) -0.6306* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 0.0079 -0.0132 82. (0.03947) BD*( 1)Si 6 - H 8 ( 60.60%) 0.7785*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 0.0423 0.0879 0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 0.0035 0.0081 83. (0.03947) BD*( 1)Si 6 - H 9 ( 60.60%) 0.7785*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 -0.0423 -0.0879 0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 0.0035 0.0081 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 122.3 163.9 122.2 165.3 1.2 -- -- -- 2. BD ( 1)Si 1 - H 3 32.2 90.0 30.8 90.0 1.4 -- -- -- 3. BD ( 1)Si 1 - H 4 122.3 16.1 122.2 14.7 1.2 -- -- -- 4. BD ( 1)Si 1 - O 5 76.5 270.0 79.5 270.0 3.0 108.0 90.0 4.5 5. BD ( 1) O 5 -Si 6 103.5 270.0 108.0 270.0 4.5 79.5 90.0 3.0 6. BD ( 1)Si 6 - H 7 32.2 270.0 30.8 270.0 1.4 -- -- -- 7. BD ( 1)Si 6 - H 8 122.3 196.1 122.2 194.7 1.2 -- -- -- 8. BD ( 1)Si 6 - H 9 122.3 343.9 122.2 345.3 1.2 -- -- -- 20. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 5 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 77. BD*( 1)Si 1 - H 3 2.21 0.68 0.035 1. BD ( 1)Si 1 - H 2 / 78. BD*( 1)Si 1 - H 4 2.23 0.68 0.035 1. BD ( 1)Si 1 - H 2 / 79. BD*( 1)Si 1 - O 5 5.08 0.63 0.050 1. BD ( 1)Si 1 - H 2 / 80. BD*( 1) O 5 -Si 6 0.67 0.63 0.018 2. BD ( 1)Si 1 - H 3 / 76. BD*( 1)Si 1 - H 2 2.24 0.68 0.035 2. BD ( 1)Si 1 - H 3 / 78. BD*( 1)Si 1 - H 4 2.24 0.68 0.035 2. BD ( 1)Si 1 - H 3 / 79. BD*( 1)Si 1 - O 5 3.48 0.63 0.042 2. BD ( 1)Si 1 - H 3 / 80. BD*( 1) O 5 -Si 6 1.34 0.63 0.026 3. BD ( 1)Si 1 - H 4 / 76. BD*( 1)Si 1 - H 2 2.23 0.68 0.035 3. BD ( 1)Si 1 - H 4 / 77. BD*( 1)Si 1 - H 3 2.21 0.68 0.035 3. BD ( 1)Si 1 - H 4 / 79. BD*( 1)Si 1 - O 5 5.08 0.63 0.050 3. BD ( 1)Si 1 - H 4 / 80. BD*( 1) O 5 -Si 6 0.67 0.63 0.018 4. BD ( 1)Si 1 - O 5 / 76. BD*( 1)Si 1 - H 2 1.24 1.10 0.033 4. BD ( 1)Si 1 - O 5 / 77. BD*( 1)Si 1 - H 3 1.41 1.10 0.035 4. BD ( 1)Si 1 - O 5 / 78. BD*( 1)Si 1 - H 4 1.24 1.10 0.033 5. BD ( 1) O 5 -Si 6 / 81. BD*( 1)Si 6 - H 7 1.41 1.10 0.035 5. BD ( 1) O 5 -Si 6 / 82. BD*( 1)Si 6 - H 8 1.24 1.10 0.033 5. BD ( 1) O 5 -Si 6 / 83. BD*( 1)Si 6 - H 9 1.24 1.10 0.033 6. BD ( 1)Si 6 - H 7 / 79. BD*( 1)Si 1 - O 5 1.34 0.63 0.026 6. BD ( 1)Si 6 - H 7 / 80. BD*( 1) O 5 -Si 6 3.48 0.63 0.042 6. BD ( 1)Si 6 - H 7 / 82. BD*( 1)Si 6 - H 8 2.24 0.68 0.035 6. BD ( 1)Si 6 - H 7 / 83. BD*( 1)Si 6 - H 9 2.24 0.68 0.035 7. BD ( 1)Si 6 - H 8 / 79. BD*( 1)Si 1 - O 5 0.67 0.63 0.018 7. BD ( 1)Si 6 - H 8 / 80. BD*( 1) O 5 -Si 6 5.08 0.63 0.050 7. BD ( 1)Si 6 - H 8 / 81. BD*( 1)Si 6 - H 7 2.21 0.68 0.035 7. BD ( 1)Si 6 - H 8 / 83. BD*( 1)Si 6 - H 9 2.23 0.68 0.035 8. BD ( 1)Si 6 - H 9 / 79. BD*( 1)Si 1 - O 5 0.67 0.63 0.018 8. BD ( 1)Si 6 - H 9 / 80. BD*( 1) O 5 -Si 6 5.08 0.63 0.050 8. BD ( 1)Si 6 - H 9 / 81. BD*( 1)Si 6 - H 7 2.21 0.68 0.035 8. BD ( 1)Si 6 - H 9 / 82. BD*( 1)Si 6 - H 8 2.23 0.68 0.035 10. CR ( 2)Si 1 / 32. RY*( 1) H 2 0.51 6.78 0.053 10. CR ( 2)Si 1 / 36. RY*( 1) H 3 0.52 6.78 0.053 10. CR ( 2)Si 1 / 40. RY*( 1) H 4 0.51 6.78 0.053 10. CR ( 2)Si 1 / 79. BD*( 1)Si 1 - O 5 3.59 6.05 0.132 10. CR ( 2)Si 1 / 80. BD*( 1) O 5 -Si 6 3.05 6.05 0.122 12. CR ( 4)Si 1 / 80. BD*( 1) O 5 -Si 6 0.66 3.86 0.045 14. CR ( 1) O 5 / 27. RY*( 6)Si 1 0.51 19.61 0.089 14. CR ( 1) O 5 / 59. RY*( 6)Si 6 0.51 19.61 0.089 16. CR ( 2)Si 6 / 64. RY*( 1) H 7 0.52 6.78 0.053 16. CR ( 2)Si 6 / 68. RY*( 1) H 8 0.51 6.78 0.053 16. CR ( 2)Si 6 / 72. RY*( 1) H 9 0.51 6.78 0.053 16. CR ( 2)Si 6 / 79. BD*( 1)Si 1 - O 5 3.05 6.05 0.122 16. CR ( 2)Si 6 / 80. BD*( 1) O 5 -Si 6 3.59 6.05 0.132 18. CR ( 4)Si 6 / 79. BD*( 1)Si 1 - O 5 0.66 3.86 0.045 20. LP ( 1) O 5 / 23. RY*( 2)Si 1 2.56 1.03 0.047 20. LP ( 1) O 5 / 25. RY*( 4)Si 1 0.58 0.86 0.020 20. LP ( 1) O 5 / 55. RY*( 2)Si 6 2.56 1.03 0.047 20. LP ( 1) O 5 / 57. RY*( 4)Si 6 0.58 0.86 0.020 20. LP ( 1) O 5 / 76. BD*( 1)Si 1 - H 2 1.53 0.64 0.028 20. LP ( 1) O 5 / 77. BD*( 1)Si 1 - H 3 5.70 0.65 0.055 20. LP ( 1) O 5 / 78. BD*( 1)Si 1 - H 4 1.53 0.64 0.028 20. LP ( 1) O 5 / 81. BD*( 1)Si 6 - H 7 5.70 0.65 0.055 20. LP ( 1) O 5 / 82. BD*( 1)Si 6 - H 8 1.53 0.64 0.028 20. LP ( 1) O 5 / 83. BD*( 1)Si 6 - H 9 1.53 0.64 0.028 21. LP ( 2) O 5 / 22. RY*( 1)Si 1 2.89 0.96 0.048 21. LP ( 2) O 5 / 26. RY*( 5)Si 1 1.11 0.65 0.024 21. LP ( 2) O 5 / 54. RY*( 1)Si 6 2.89 0.96 0.048 21. LP ( 2) O 5 / 58. RY*( 5)Si 6 1.11 0.65 0.024 21. LP ( 2) O 5 / 76. BD*( 1)Si 1 - H 2 5.60 0.58 0.052 21. LP ( 2) O 5 / 78. BD*( 1)Si 1 - H 4 5.60 0.58 0.052 21. LP ( 2) O 5 / 82. BD*( 1)Si 6 - H 8 5.60 0.58 0.052 21. LP ( 2) O 5 / 83. BD*( 1)Si 6 - H 9 5.60 0.58 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6OSi2) 1. BD ( 1)Si 1 - H 2 1.97912 -0.42740 79(g),78(g),77(g),80(v) 2. BD ( 1)Si 1 - H 3 1.98151 -0.42896 79(g),76(g),78(g),80(v) 3. BD ( 1)Si 1 - H 4 1.97912 -0.42740 79(g),76(g),77(g),80(v) 4. BD ( 1)Si 1 - O 5 1.99198 -0.84398 77(g),76(g),78(g) 5. BD ( 1) O 5 -Si 6 1.99198 -0.84398 81(g),82(g),83(g) 6. BD ( 1)Si 6 - H 7 1.98151 -0.42896 80(g),82(g),83(g),79(v) 7. BD ( 1)Si 6 - H 8 1.97912 -0.42740 80(g),83(g),81(g),79(v) 8. BD ( 1)Si 6 - H 9 1.97912 -0.42740 80(g),82(g),81(g),79(v) 9. CR ( 1)Si 1 2.00000 -65.49691 79(g) 10. CR ( 2)Si 1 1.99870 -5.85251 79(g),80(v),36(v),32(v) 40(v) 11. CR ( 3)Si 1 1.99993 -3.65720 12. CR ( 4)Si 1 1.99961 -3.65645 80(v) 13. CR ( 5)Si 1 1.99991 -3.65709 14. CR ( 1) O 5 1.99987 -18.97398 27(v),59(v) 15. CR ( 1)Si 6 2.00000 -65.49691 80(g) 16. CR ( 2)Si 6 1.99870 -5.85251 80(g),79(v),64(v),68(v) 72(v) 17. CR ( 3)Si 6 1.99993 -3.65720 18. CR ( 4)Si 6 1.99961 -3.65645 79(v) 19. CR ( 5)Si 6 1.99991 -3.65709 20. LP ( 1) O 5 1.91156 -0.38932 77(v),81(v),23(v),55(v) 76(v),78(v),82(v),83(v) 25(v),57(v) 21. LP ( 2) O 5 1.90222 -0.32870 76(v),78(v),82(v),83(v) 22(v),54(v),26(v),58(v) 22. RY*( 1)Si 1 0.00950 0.62649 23. RY*( 2)Si 1 0.00904 0.63574 24. RY*( 3)Si 1 0.00042 0.52841 25. RY*( 4)Si 1 0.00023 0.47279 26. RY*( 5)Si 1 0.00017 0.31648 27. RY*( 6)Si 1 0.00010 0.63415 28. RY*( 7)Si 1 0.00003 0.78426 29. RY*( 8)Si 1 0.00000 2.44251 30. RY*( 9)Si 1 0.00000 0.59218 31. RY*( 10)Si 1 0.00000 0.67247 32. RY*( 1) H 2 0.00064 0.93196 33. RY*( 2) H 2 0.00004 2.46084 34. RY*( 3) H 2 0.00003 2.21824 35. RY*( 4) H 2 0.00001 2.20349 36. RY*( 1) H 3 0.00053 0.92830 37. RY*( 2) H 3 0.00004 2.61706 38. RY*( 3) H 3 0.00002 2.11603 39. RY*( 4) H 3 0.00001 2.15988 40. RY*( 1) H 4 0.00064 0.93196 41. RY*( 2) H 4 0.00004 2.46084 42. RY*( 3) H 4 0.00003 2.21824 43. RY*( 4) H 4 0.00001 2.20349 44. RY*( 1) O 5 0.00089 1.04553 45. RY*( 2) O 5 0.00084 1.07705 46. RY*( 3) O 5 0.00024 1.45428 47. RY*( 4) O 5 0.00023 1.51326 48. RY*( 5) O 5 0.00009 2.27492 49. RY*( 6) O 5 0.00008 1.98457 50. RY*( 7) O 5 0.00000 1.79664 51. RY*( 8) O 5 0.00001 2.40698 52. RY*( 9) O 5 0.00000 3.62392 53. RY*( 10) O 5 0.00000 1.84507 54. RY*( 1)Si 6 0.00950 0.62649 55. RY*( 2)Si 6 0.00904 0.63574 56. RY*( 3)Si 6 0.00042 0.52841 57. RY*( 4)Si 6 0.00023 0.47279 58. RY*( 5)Si 6 0.00017 0.31648 59. RY*( 6)Si 6 0.00010 0.63415 60. RY*( 7)Si 6 0.00003 0.78426 61. RY*( 8)Si 6 0.00000 2.44251 62. RY*( 9)Si 6 0.00000 0.59218 63. RY*( 10)Si 6 0.00000 0.67247 64. RY*( 1) H 7 0.00053 0.92830 65. RY*( 2) H 7 0.00004 2.61706 66. RY*( 3) H 7 0.00002 2.11603 67. RY*( 4) H 7 0.00001 2.15988 68. RY*( 1) H 8 0.00064 0.93196 69. RY*( 2) H 8 0.00004 2.46084 70. RY*( 3) H 8 0.00003 2.21824 71. RY*( 4) H 8 0.00001 2.20349 72. RY*( 1) H 9 0.00064 0.93196 73. RY*( 2) H 9 0.00004 2.46084 74. RY*( 3) H 9 0.00003 2.21824 75. RY*( 4) H 9 0.00001 2.20349 76. BD*( 1)Si 1 - H 2 0.03947 0.25470 77. BD*( 1)Si 1 - H 3 0.03488 0.25659 78. BD*( 1)Si 1 - H 4 0.03947 0.25470 79. BD*( 1)Si 1 - O 5 0.02674 0.19862 80. BD*( 1) O 5 -Si 6 0.02674 0.19862 81. BD*( 1)Si 6 - H 7 0.03488 0.25659 82. BD*( 1)Si 6 - H 8 0.03947 0.25470 83. BD*( 1)Si 6 - H 9 0.03947 0.25470 ------------------------------- Total Lewis 41.67343 ( 99.2225%) Valence non-Lewis 0.28112 ( 0.6693%) Rydberg non-Lewis 0.04544 ( 0.1082%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RB3LYP|6-31G(d,p)|H6O1Si2|NJ916|09 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|Si,-0.401842736, 0.4336776614,1.093301007|H,0.1335535371,1.3871381877,2.1012854457|H,0. 3994587062,0.540520108,-0.1502853429|H,-1.8124119636,0.8000815466,0.79 6971089|O,-0.3078741859,-1.1149209743,1.6501112216|Si,-0.6651930551,-2 .3142010395,2.7229933161|H,0.0063678855,-3.5611111239,2.2822808658|H,- 0.1871145131,-1.9588114526,4.0856774036|H,-2.1330800139,-2.5458680937, 2.7813630469||Version=EM64W-G09RevD.01|State=1-A1|HF=-657.887807|RMSD= 6.313e-009|RMSF=6.481e-006|Dipole=-0.0856425,0.0662915,0.0979369|Quadr upole=-0.5698478,0.7128794,-0.1430316,0.1515137,-0.0300489,-0.7918829| PG=C02V [C2(O1),SGV(H2Si2),X(H4)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 18:30:32 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-0.401842736,0.4336776614,1.093301007 H,0,0.1335535371,1.3871381877,2.1012854457 H,0,0.3994587062,0.540520108,-0.1502853429 H,0,-1.8124119636,0.8000815466,0.796971089 O,0,-0.3078741859,-1.1149209743,1.6501112216 Si,0,-0.6651930551,-2.3142010395,2.7229933161 H,0,0.0063678855,-3.5611111239,2.2822808658 H,0,-0.1871145131,-1.9588114526,4.0856774036 H,0,-2.1330800139,-2.5458680937,2.7813630469 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4832 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4872 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6483 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.6483 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.4832 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.4872 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.4872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1228 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5752 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6612 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1228 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.6688 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6612 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 153.0061 calculate D2E/DX2 analytically ! ! A8 A(5,6,7) 108.6688 calculate D2E/DX2 analytically ! ! A9 A(5,6,8) 110.6612 calculate D2E/DX2 analytically ! ! A10 A(5,6,9) 110.6612 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 109.1228 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 109.1228 calculate D2E/DX2 analytically ! ! A13 A(8,6,9) 108.5752 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 60.2005 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -60.2005 calculate D2E/DX2 analytically ! ! D4 D(1,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,5,6,8) -60.2005 calculate D2E/DX2 analytically ! ! D6 D(1,5,6,9) 60.2005 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 -0.401843 0.433678 1.093301 2 1 0 0.133554 1.387138 2.101285 3 1 0 0.399459 0.540520 -0.150285 4 1 0 -1.812412 0.800082 0.796971 5 8 0 -0.307874 -1.114921 1.650111 6 14 0 -0.665193 -2.314201 2.722993 7 1 0 0.006368 -3.561111 2.282281 8 1 0 -0.187115 -1.958811 4.085677 9 1 0 -2.133080 -2.545868 2.781363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.487202 0.000000 3 H 1.483242 2.420132 0.000000 4 H 1.487202 2.415089 2.420132 0.000000 5 O 1.648340 2.580449 2.546023 2.580449 0.000000 6 Si 3.205634 3.837242 4.187917 3.837242 1.648340 7 H 4.187917 4.953192 4.784901 4.953192 2.546023 8 H 3.837242 3.903334 4.953192 4.590062 2.580449 9 H 3.837242 4.590062 4.953192 3.903334 2.580449 6 7 8 9 6 Si 0.000000 7 H 1.483242 0.000000 8 H 1.487202 2.420132 0.000000 9 H 1.487202 2.420132 2.415089 0.000000 Stoichiometry H6OSi2 Framework group C2V[C2(O),SGV(H2Si2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.602817 -0.057361 2 1 0 -1.207544 1.951667 -0.852288 3 1 0 0.000000 2.392450 1.198221 4 1 0 1.207544 1.951667 -0.852288 5 8 0 0.000000 0.000000 0.327351 6 14 0 0.000000 -1.602817 -0.057361 7 1 0 0.000000 -2.392450 1.198221 8 1 0 -1.207544 -1.951667 -0.852288 9 1 0 1.207544 -1.951667 -0.852288 --------------------------------------------------------------------- Rotational constants (GHZ): 37.1994026 2.8630543 2.8336913 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 174 primitive gaussians, 83 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.6838905741 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 83 RedAO= T EigKep= 8.32D-03 NBF= 31 12 14 26 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 31 12 14 26 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nj916\Molecular Modelling\nuntapob916_siloxane_optimise.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=7682893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.887806963 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 83 NOA= 21 NOB= 21 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=7646328. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 8.68D-15 6.67D-09 XBig12= 2.83D+01 2.97D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.68D-15 6.67D-09 XBig12= 9.00D-01 2.74D-01. 15 vectors produced by pass 2 Test12= 8.68D-15 6.67D-09 XBig12= 2.11D-02 3.92D-02. 15 vectors produced by pass 3 Test12= 8.68D-15 6.67D-09 XBig12= 1.57D-04 2.86D-03. 15 vectors produced by pass 4 Test12= 8.68D-15 6.67D-09 XBig12= 7.91D-07 2.32D-04. 12 vectors produced by pass 5 Test12= 8.68D-15 6.67D-09 XBig12= 9.30D-10 8.85D-06. 4 vectors produced by pass 6 Test12= 8.68D-15 6.67D-09 XBig12= 1.07D-12 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 91 with 15 vectors. Isotropic polarizability for W= 0.000000 44.15 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.15875 -66.15874 -19.15096 -5.30540 -5.30538 Alpha occ. eigenvalues -- -3.66569 -3.66567 -3.66310 -3.66309 -3.66306 Alpha occ. eigenvalues -- -3.66306 -0.99028 -0.59416 -0.50708 -0.43263 Alpha occ. eigenvalues -- -0.40507 -0.40403 -0.34944 -0.34905 -0.30630 Alpha occ. eigenvalues -- -0.30352 Alpha virt. eigenvalues -- -0.00224 0.04952 0.07410 0.07550 0.09620 Alpha virt. eigenvalues -- 0.09683 0.12026 0.14275 0.17809 0.22697 Alpha virt. eigenvalues -- 0.22750 0.23099 0.23812 0.27394 0.31974 Alpha virt. eigenvalues -- 0.43439 0.54076 0.56670 0.58325 0.58719 Alpha virt. eigenvalues -- 0.66190 0.67110 0.67616 0.68568 0.81028 Alpha virt. eigenvalues -- 0.89534 1.03692 1.08984 1.10876 1.12909 Alpha virt. eigenvalues -- 1.13211 1.14717 1.15202 1.15878 1.25965 Alpha virt. eigenvalues -- 1.50718 1.78585 1.79040 1.86446 1.98024 Alpha virt. eigenvalues -- 1.98026 2.04956 2.10719 2.10733 2.17173 Alpha virt. eigenvalues -- 2.17656 2.18055 2.21376 2.22438 2.24558 Alpha virt. eigenvalues -- 2.25248 2.39438 2.45676 2.54234 2.76962 Alpha virt. eigenvalues -- 2.77391 2.77681 2.78107 2.79102 3.02219 Alpha virt. eigenvalues -- 3.06229 3.69644 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -66.15875 -66.15874 -19.15096 -5.30540 -5.30538 1 1 Si 1S 0.70468 0.70470 0.00000 -0.18950 -0.18955 2 2S 0.00908 0.00914 -0.00008 0.72413 0.72369 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00008 -0.00008 0.00007 -0.00293 -0.00302 5 2PZ 0.00002 0.00001 -0.00002 0.00073 0.00084 6 3S -0.02043 -0.01974 -0.00027 0.05787 0.05467 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00046 0.00050 -0.00019 -0.00342 -0.00214 9 3PZ -0.00013 -0.00003 0.00003 0.00100 0.00011 10 4S 0.00452 0.00244 -0.00134 -0.01759 -0.00872 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00073 0.00004 0.00040 0.00338 -0.00021 13 4PZ -0.00015 -0.00008 -0.00028 0.00090 0.00023 14 5XX 0.00703 0.00696 -0.00007 -0.01384 -0.01368 15 5YY 0.00688 0.00668 0.00051 -0.01228 -0.01233 16 5ZZ 0.00696 0.00697 -0.00007 -0.01341 -0.01374 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 0.00008 0.00001 -0.00016 -0.00070 -0.00003 20 2 H 1S 0.00012 0.00011 0.00003 -0.00049 -0.00042 21 2S -0.00028 0.00010 0.00031 0.00156 -0.00026 22 3PX -0.00011 -0.00010 0.00004 0.00030 0.00026 23 3PY 0.00004 0.00001 -0.00004 -0.00012 -0.00002 24 3PZ -0.00006 -0.00006 0.00004 0.00015 0.00015 25 3 H 1S 0.00011 0.00007 0.00003 -0.00044 -0.00027 26 2S -0.00007 0.00022 0.00046 0.00038 -0.00062 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00007 0.00005 -0.00006 -0.00017 -0.00013 29 3PZ 0.00010 0.00010 -0.00005 -0.00029 -0.00027 30 4 H 1S 0.00012 0.00011 0.00003 -0.00049 -0.00042 31 2S -0.00028 0.00010 0.00031 0.00156 -0.00026 32 3PX 0.00011 0.00010 -0.00004 -0.00030 -0.00026 33 3PY 0.00004 0.00001 -0.00004 -0.00012 -0.00002 34 3PZ -0.00006 -0.00006 0.00004 0.00015 0.00015 35 5 O 1S 0.00000 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77 3PY -0.00294 -0.00209 -0.00569 -0.00903 -0.00285 78 3PZ 0.00217 -0.01293 -0.00307 -0.00771 0.00924 79 9 H 1S -0.02561 0.01018 0.03248 0.01518 0.10178 80 2S 0.06853 -0.28595 0.21499 -0.02379 0.73445 81 3PX 0.01305 -0.00801 0.00268 -0.01058 -0.01030 82 3PY -0.00294 0.00209 -0.00569 0.00903 -0.00285 83 3PZ 0.00217 0.01293 -0.00307 0.00771 0.00924 36 37 38 39 40 (A1)--V (B2)--V (A2)--V (B2)--V (B1)--V Eigenvalues -- 0.31974 0.43439 0.54076 0.56670 0.58325 1 1 Si 1S -0.01294 -0.02825 0.00000 -0.01332 0.00000 2 2S 0.03615 -0.03966 0.00000 -0.01529 0.00000 3 2PX 0.00000 0.00000 -0.01251 0.00000 0.01151 4 2PY -0.22285 -0.14602 0.00000 -0.06441 0.00000 5 2PZ -0.00081 0.05635 0.00000 0.01213 0.00000 6 3S -0.26478 -1.05154 0.00000 -0.51933 0.00000 7 3PX 0.00000 0.00000 0.10325 0.00000 -0.07049 8 3PY 0.99766 0.74483 0.00000 0.24824 0.00000 9 3PZ 0.02182 -0.28197 0.00000 0.01204 0.00000 10 4S -0.01913 2.06691 0.00000 1.12277 0.00000 11 4PX 0.00000 0.00000 0.09714 0.00000 -0.21722 12 4PY -0.73447 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0.01798 0.00555 33 3PY 0.00644 0.01246 0.03593 -0.00772 0.04065 34 3PZ 0.00459 -0.01544 0.01521 0.01561 0.01455 35 5 O 1S -0.03351 0.00000 0.00000 0.00000 0.00000 36 2S 0.16030 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.33680 38 2PY 0.00000 0.22777 0.00000 0.20471 0.00000 39 2PZ -0.08964 0.00000 0.00000 0.00000 0.00000 40 3S -0.02107 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.05882 42 3PY 0.00000 0.15005 0.00000 -0.34880 0.00000 43 3PZ -0.12592 0.00000 0.00000 0.00000 0.00000 44 4XX 0.04359 0.00000 0.00000 0.00000 0.00000 45 4YY -0.02520 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.03758 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 -0.09785 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.04985 49 4YZ 0.00000 0.05917 0.00000 -0.06233 0.00000 50 6 Si 1S -0.01294 0.02825 0.00000 0.01332 0.00000 51 2S 0.03615 0.03966 0.00000 0.01529 0.00000 52 2PX 0.00000 0.00000 0.01251 0.00000 0.01151 53 2PY 0.22285 -0.14602 0.00000 -0.06441 0.00000 54 2PZ -0.00081 -0.05635 0.00000 -0.01213 0.00000 55 3S -0.26478 1.05154 0.00000 0.51933 0.00000 56 3PX 0.00000 0.00000 -0.10325 0.00000 -0.07049 57 3PY -0.99766 0.74483 0.00000 0.24824 0.00000 58 3PZ 0.02182 0.28197 0.00000 -0.01204 0.00000 59 4S -0.01913 -2.06691 0.00000 -1.12277 0.00000 60 4PX 0.00000 0.00000 -0.09714 0.00000 -0.21722 61 4PY 0.73447 -1.15180 0.00000 -0.71455 0.00000 62 4PZ 0.09058 0.03979 0.00000 -0.13450 0.00000 63 5XX -0.03240 0.14284 0.00000 -0.02748 0.00000 64 5YY 0.12795 -0.07061 0.00000 -0.46785 0.00000 65 5ZZ -0.07092 -0.15354 0.00000 0.36796 0.00000 66 5XY 0.00000 0.00000 0.64679 0.00000 -0.44624 67 5XZ 0.00000 0.00000 -0.03100 0.00000 0.45677 68 5YZ -0.02963 -0.28312 0.00000 0.35889 0.00000 69 7 H 1S 0.03943 0.08024 0.00000 -0.06143 0.00000 70 2S -0.11733 -0.00429 0.00000 0.30393 0.00000 71 3PX 0.00000 0.00000 -0.03201 0.00000 0.04541 72 3PY -0.00631 -0.00775 0.00000 0.03256 0.00000 73 3PZ -0.01490 -0.01060 0.00000 0.02386 0.00000 74 8 H 1S -0.00842 0.01409 0.10523 0.12073 0.07074 75 2S 0.07868 0.40723 -0.29468 -0.07439 -0.32816 76 3PX 0.00220 -0.01252 0.00691 0.01798 0.00555 77 3PY -0.00644 0.01246 -0.03593 -0.00772 0.04065 78 3PZ 0.00459 0.01544 0.01521 -0.01561 -0.01455 79 9 H 1S -0.00842 0.01409 -0.10523 0.12073 -0.07074 80 2S 0.07868 0.40723 0.29468 -0.07439 0.32816 81 3PX -0.00220 0.01252 0.00691 -0.01798 0.00555 82 3PY -0.00644 0.01246 0.03593 -0.00772 -0.04065 83 3PZ 0.00459 0.01544 -0.01521 -0.01561 0.01455 41 42 43 44 45 (A1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 0.58719 0.66190 0.67110 0.67616 0.68568 1 1 Si 1S -0.00107 -0.00012 0.00000 0.00000 0.00445 2 2S 0.00172 -0.00126 0.00000 0.00000 0.02122 3 2PX 0.00000 0.00000 0.03335 0.02437 0.00000 4 2PY -0.00611 -0.01774 0.00000 0.00000 0.01493 5 2PZ -0.00759 -0.02210 0.00000 0.00000 0.01732 6 3S -0.04726 -0.02435 0.00000 0.00000 0.21606 7 3PX 0.00000 0.00000 -0.05024 -0.05036 0.00000 8 3PY 0.00586 0.02999 0.00000 0.00000 -0.08802 9 3PZ 0.04429 0.01037 0.00000 0.00000 -0.01866 10 4S 0.00285 -0.12113 0.00000 0.00000 -0.54890 11 4PX 0.00000 0.00000 0.61003 0.96355 0.00000 12 4PY -0.06226 -0.28735 0.00000 0.00000 0.42784 13 4PZ 0.17811 -0.56035 0.00000 0.00000 1.05618 14 5XX -0.46562 0.28666 0.00000 0.00000 -0.57622 15 5YY 0.00519 -0.01039 0.00000 0.00000 0.08906 16 5ZZ 0.50647 -0.24157 0.00000 0.00000 0.48944 17 5XY 0.00000 0.00000 0.42846 -0.03039 0.00000 18 5XZ 0.00000 0.00000 -0.43468 -0.65191 0.00000 19 5YZ -0.29502 -0.53049 0.00000 0.00000 0.24007 20 2 H 1S -0.04501 0.08325 -0.24591 -0.21465 -0.10220 21 2S 0.18376 -0.33724 0.77677 0.90480 0.64023 22 3PX 0.02393 0.00419 -0.01552 -0.01355 0.00794 23 3PY 0.01697 0.00854 -0.01591 0.01856 0.00685 24 3PZ -0.03539 0.00907 -0.00459 0.00407 -0.02313 25 3 H 1S 0.04154 -0.32636 0.00000 0.00000 0.22977 26 2S -0.21821 1.02885 0.00000 0.00000 -1.04963 27 3PX 0.00000 0.00000 -0.00225 -0.02842 0.00000 28 3PY -0.03789 -0.00283 0.00000 0.00000 -0.02207 29 3PZ 0.01758 0.01838 0.00000 0.00000 -0.00518 30 4 H 1S -0.04501 0.08325 0.24591 0.21465 -0.10220 31 2S 0.18376 -0.33724 -0.77677 -0.90480 0.64023 32 3PX -0.02393 -0.00419 -0.01552 -0.01355 -0.00794 33 3PY 0.01697 0.00854 0.01591 -0.01856 0.00685 34 3PZ -0.03539 0.00907 0.00459 -0.00407 -0.02313 35 5 O 1S 0.01499 0.01531 0.00000 0.00000 0.00000 36 2S 0.01617 0.06363 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.28281 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.01515 39 2PZ -0.37683 -0.22608 0.00000 0.00000 0.00000 40 3S -0.24064 -0.31789 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 -0.13510 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.06055 43 3PZ 0.12658 0.17493 0.00000 0.00000 0.00000 44 4XX -0.01043 0.05157 0.00000 0.00000 0.00000 45 4YY 0.01893 0.03988 0.00000 0.00000 0.00000 46 4ZZ 0.02006 -0.01926 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 -0.03670 0.00000 48 4XZ 0.00000 0.00000 0.02014 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01538 50 6 Si 1S -0.00107 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71 3PX 0.00000 0.00000 -0.00225 0.02842 0.00000 72 3PY 0.03789 0.00283 0.00000 0.00000 -0.02207 73 3PZ 0.01758 0.01838 0.00000 0.00000 0.00518 74 8 H 1S -0.04501 0.08325 -0.24591 0.21465 0.10220 75 2S 0.18376 -0.33724 0.77677 -0.90480 -0.64023 76 3PX 0.02393 0.00419 -0.01552 0.01355 -0.00794 77 3PY -0.01697 -0.00854 0.01591 0.01856 0.00685 78 3PZ -0.03539 0.00907 -0.00459 -0.00407 0.02313 79 9 H 1S -0.04501 0.08325 0.24591 -0.21465 0.10220 80 2S 0.18376 -0.33724 -0.77677 0.90480 -0.64023 81 3PX -0.02393 -0.00419 -0.01552 0.01355 0.00794 82 3PY -0.01697 -0.00854 -0.01591 -0.01856 0.00685 83 3PZ -0.03539 0.00907 0.00459 0.00407 0.02313 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.81028 0.89534 1.03692 1.08984 1.10876 1 1 Si 1S -0.01642 -0.02667 -0.00720 0.00000 0.00465 2 2S 0.04830 0.04020 0.03449 0.00000 0.00232 3 2PX 0.00000 0.00000 0.00000 0.07210 0.00000 4 2PY -0.05017 -0.04834 0.06622 0.00000 -0.01547 5 2PZ -0.00486 0.02449 -0.00602 0.00000 -0.02681 6 3S 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47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.11686 0.00000 49 4YZ 0.00000 0.00309 0.00000 0.00000 0.00000 50 6 Si 1S -0.01642 0.02667 -0.00720 0.00000 0.00465 51 2S 0.04830 -0.04020 0.03449 0.00000 0.00232 52 2PX 0.00000 0.00000 0.00000 0.07210 0.00000 53 2PY 0.05017 -0.04834 -0.06622 0.00000 0.01547 54 2PZ -0.00486 -0.02449 -0.00602 0.00000 -0.02681 55 3S -0.35277 0.75291 -0.12016 0.00000 0.15256 56 3PX 0.00000 0.00000 0.00000 -0.30051 0.00000 57 3PY -0.26544 0.33312 0.19049 0.00000 0.01947 58 3PZ -0.00249 0.12498 -0.01664 0.00000 0.02089 59 4S 1.19548 -2.00912 0.68259 0.00000 -0.50410 60 4PX 0.00000 0.00000 0.00000 -0.07748 0.00000 61 4PY -0.33805 0.13690 -0.24537 0.00000 0.07114 62 4PZ -0.19091 0.05441 -0.19677 0.00000 -0.36858 63 5XX 0.35987 -0.30956 -0.11974 0.00000 -0.09986 64 5YY -0.60627 0.32573 0.40085 0.00000 0.06957 65 5ZZ 0.32812 -0.20099 -0.22958 0.00000 0.03329 66 5XY 0.00000 0.00000 0.00000 -0.15691 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.24131 0.00000 68 5YZ -0.08437 0.26473 0.04381 0.00000 -0.44317 69 7 H 1S 0.21858 -0.42390 0.43302 0.00000 -0.68137 70 2S -0.61549 1.02814 -0.47749 0.00000 0.84579 71 3PX 0.00000 0.00000 0.00000 0.00212 0.00000 72 3PY 0.03031 -0.00990 -0.04035 0.00000 -0.01760 73 3PZ 0.00218 0.01590 -0.01269 0.00000 -0.04090 74 8 H 1S 0.29548 -0.36204 0.43525 -0.42138 0.13588 75 2S -0.83151 0.97036 -0.61859 0.23016 -0.05047 76 3PX 0.01296 -0.00923 0.00090 0.01704 -0.01013 77 3PY 0.01367 -0.02139 -0.01682 0.03363 0.02277 78 3PZ 0.00612 -0.01386 -0.00381 0.01688 -0.02013 79 9 H 1S 0.29548 -0.36204 0.43525 0.42138 0.13588 80 2S -0.83151 0.97036 -0.61859 -0.23016 -0.05047 81 3PX -0.01296 0.00923 -0.00090 0.01704 0.01013 82 3PY 0.01367 -0.02139 -0.01682 -0.03363 0.02277 83 3PZ 0.00612 -0.01386 -0.00381 -0.01688 -0.02013 51 52 53 54 55 (A1)--V (A2)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 1.12909 1.13211 1.14717 1.15202 1.15878 1 1 Si 1S 0.00500 0.00000 0.00000 -0.00191 -0.00690 2 2S 0.00235 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23 3PY -0.01629 0.00692 -0.03783 -0.01174 0.02267 24 3PZ 0.01561 -0.01114 -0.00014 -0.03408 -0.01404 25 3 H 1S 0.38386 0.00000 0.00000 -0.82597 0.33241 26 2S -0.05866 0.00000 0.00000 0.88144 -0.54246 27 3PX 0.00000 -0.02646 -0.02909 0.00000 0.00000 28 3PY 0.04275 0.00000 0.00000 -0.01059 0.01373 29 3PZ 0.02203 0.00000 0.00000 -0.04905 -0.00115 30 4 H 1S -0.42645 -0.67722 -0.51325 0.35685 0.47215 31 2S 0.48330 0.65212 0.60190 -0.40081 -0.80717 32 3PX -0.00609 -0.04066 -0.04115 0.00759 -0.00017 33 3PY -0.01629 -0.00692 0.03783 -0.01174 0.02267 34 3PZ 0.01561 0.01114 0.00014 -0.03408 -0.01404 35 5 O 1S -0.02408 0.00000 0.00000 0.00000 0.00000 36 2S -0.25975 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 -0.52228 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.05616 -0.54211 39 2PZ -0.60219 0.00000 0.00000 0.00000 0.00000 40 3S 0.80546 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.94335 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.12563 -0.22831 43 3PZ 0.85034 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5YY -0.09686 0.00000 0.00000 -0.03446 -0.54169 65 5ZZ -0.20267 0.00000 0.00000 -0.17097 0.22441 66 5XY 0.00000 0.16858 -0.39752 0.00000 0.00000 67 5XZ 0.00000 0.35616 -0.28830 0.00000 0.00000 68 5YZ -0.04043 0.00000 0.00000 0.33802 -0.21120 69 7 H 1S 0.38386 0.00000 0.00000 0.82597 -0.33241 70 2S -0.05866 0.00000 0.00000 -0.88144 0.54246 71 3PX 0.00000 0.02646 -0.02909 0.00000 0.00000 72 3PY -0.04275 0.00000 0.00000 -0.01059 0.01373 73 3PZ 0.02203 0.00000 0.00000 0.04905 0.00115 74 8 H 1S -0.42645 -0.67722 0.51325 -0.35685 -0.47215 75 2S 0.48330 0.65212 -0.60190 0.40081 0.80717 76 3PX 0.00609 0.04066 -0.04115 0.00759 -0.00017 77 3PY 0.01629 0.00692 0.03783 -0.01174 0.02267 78 3PZ 0.01561 0.01114 -0.00014 0.03408 0.01404 79 9 H 1S -0.42645 0.67722 -0.51325 -0.35685 -0.47215 80 2S 0.48330 -0.65212 0.60190 0.40081 0.80717 81 3PX -0.00609 0.04066 -0.04115 -0.00759 0.00017 82 3PY 0.01629 -0.00692 -0.03783 -0.01174 0.02267 83 3PZ 0.01561 -0.01114 0.00014 0.03408 0.01404 56 57 58 59 60 (A1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 1.25965 1.50718 1.78585 1.79040 1.86446 1 1 Si 1S -0.00155 -0.01481 0.00000 -0.00079 0.00000 2 2S -0.00877 -0.08353 0.00000 -0.00040 0.00000 3 2PX 0.00000 0.00000 -0.01642 0.00000 0.02556 4 2PY -0.05337 -0.07732 0.00000 -0.00542 0.00000 5 2PZ -0.01825 0.06185 0.00000 -0.00900 0.00000 6 3S -0.03980 -0.70122 0.00000 -0.02655 0.00000 7 3PX 0.00000 0.00000 0.05953 0.00000 -0.13186 8 3PY 0.54251 1.17313 0.00000 0.04587 0.00000 9 3PZ 0.03108 -0.50574 0.00000 0.06550 0.00000 10 4S -1.21235 -0.85797 0.00000 0.00274 0.00000 11 4PX 0.00000 0.00000 -0.03824 0.00000 0.09984 12 4PY 0.07511 0.03631 0.00000 -0.00293 0.00000 13 4PZ -0.04231 0.04817 0.00000 0.00336 0.00000 14 5XX 0.05897 0.17123 0.00000 0.06347 0.00000 15 5YY -0.41663 -0.51867 0.00000 -0.05325 0.00000 16 5ZZ 0.17088 -0.01159 0.00000 -0.01167 0.00000 17 5XY 0.00000 0.00000 -0.08076 0.00000 0.15029 18 5XZ 0.00000 0.00000 -0.03492 0.00000 -0.08579 19 5YZ -0.05708 0.46207 0.00000 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0.03061 81 3PX 0.00266 -0.00740 -0.02733 0.00238 0.11928 82 3PY -0.05559 -0.00264 0.10252 -0.05716 0.27677 83 3PZ -0.01737 0.00441 0.00275 0.07937 0.02900 61 62 63 64 65 (B1)--V (A2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.98024 1.98026 2.04956 2.10719 2.10733 1 1 Si 1S 0.00000 0.00000 -0.01481 -0.00344 0.00000 2 2S 0.00000 0.00000 -0.03406 0.00083 0.00000 3 2PX -0.00007 0.00036 0.00000 0.00000 0.02246 4 2PY 0.00000 0.00000 -0.04790 -0.01587 0.00000 5 2PZ 0.00000 0.00000 0.01666 -0.02151 0.00000 6 3S 0.00000 0.00000 -0.65558 -0.11880 0.00000 7 3PX -0.00034 -0.00239 0.00000 0.00000 -0.09961 8 3PY 0.00000 0.00000 0.68353 0.16328 0.00000 9 3PZ 0.00000 0.00000 -0.19270 0.08340 0.00000 10 4S 0.00000 0.00000 -0.12755 -0.06135 0.00000 11 4PX -0.00053 0.00438 0.00000 0.00000 -0.19191 12 4PY 0.00000 0.00000 -0.18655 -0.01245 0.00000 13 4PZ 0.00000 0.00000 -0.15926 0.15740 0.00000 14 5XX 0.00000 0.00000 0.22350 0.06883 0.00000 15 5YY 0.00000 0.00000 -0.33082 -0.19503 0.00000 16 5ZZ 0.00000 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3PZ 0.34533 -0.34487 -0.05742 -0.15415 -0.11491 79 9 H 1S -0.00119 0.00073 0.02524 -0.04115 -0.04539 80 2S 0.00163 0.00092 -0.02491 0.11019 0.14075 81 3PX -0.20750 0.20757 0.09006 -0.04176 0.23140 82 3PY 0.07553 -0.07427 0.37489 0.19995 0.38034 83 3PZ -0.34533 0.34487 -0.05742 -0.15415 0.11491 66 67 68 69 70 (B2)--V (A2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 2.17173 2.17656 2.18055 2.21376 2.22438 1 1 Si 1S 0.00291 0.00000 -0.00028 -0.00110 0.00000 2 2S 0.00614 0.00000 -0.00206 0.00221 0.00000 3 2PX 0.00000 0.03414 0.00000 0.00000 0.01277 4 2PY 0.00516 0.00000 0.01542 -0.01148 0.00000 5 2PZ 0.01993 0.00000 0.00818 0.01637 0.00000 6 3S 0.10543 0.00000 0.03132 -0.02103 0.00000 7 3PX 0.00000 -0.14119 0.00000 0.00000 -0.04887 8 3PY -0.13188 0.00000 0.00402 0.07558 0.00000 9 3PZ -0.04496 0.00000 -0.05183 -0.06726 0.00000 10 4S 0.04557 0.00000 -0.10759 -0.04200 0.00000 11 4PX 0.00000 -0.20404 0.00000 0.00000 -0.07120 12 4PY 0.07390 0.00000 -0.16278 0.02654 0.00000 13 4PZ -0.23773 0.00000 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0.27661 34 3PZ 0.31965 0.19922 0.13484 0.38771 0.20955 35 5 O 1S 0.00000 0.00000 -0.01096 -0.00229 0.00000 36 2S 0.00000 0.00000 0.09625 -0.15445 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00809 38 2PY -0.01766 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.04415 -0.00879 0.00000 40 3S 0.00000 0.00000 -0.03537 0.33345 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.02659 42 3PY -0.23440 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.04543 -0.04223 0.00000 44 4XX 0.00000 0.00000 -0.09381 0.04542 0.00000 45 4YY 0.00000 0.00000 0.28611 -0.01530 0.00000 46 4ZZ 0.00000 0.00000 -0.19006 -0.07010 0.00000 47 4XY 0.00000 0.49945 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.19107 49 4YZ 0.41294 0.00000 0.00000 0.00000 0.00000 50 6 Si 1S -0.00291 0.00000 -0.00028 -0.00110 0.00000 51 2S -0.00614 0.00000 -0.00206 0.00221 0.00000 52 2PX 0.00000 -0.03414 0.00000 0.00000 0.01277 53 2PY 0.00516 0.00000 -0.01542 0.01148 0.00000 54 2PZ -0.01993 0.00000 0.00818 0.01637 0.00000 55 3S -0.10543 0.00000 0.03132 -0.02103 0.00000 56 3PX 0.00000 0.14119 0.00000 0.00000 -0.04887 57 3PY -0.13188 0.00000 -0.00402 -0.07558 0.00000 58 3PZ 0.04496 0.00000 -0.05183 -0.06726 0.00000 59 4S -0.04557 0.00000 -0.10759 -0.04200 0.00000 60 4PX 0.00000 0.20404 0.00000 0.00000 -0.07120 61 4PY 0.07390 0.00000 0.16278 -0.02654 0.00000 62 4PZ 0.23773 0.00000 -0.01542 -0.07597 0.00000 63 5XX 0.16670 0.00000 0.00724 -0.19242 0.00000 64 5YY -0.22607 0.00000 -0.23075 -0.04318 0.00000 65 5ZZ -0.00507 0.00000 0.08766 0.21132 0.00000 66 5XY 0.00000 0.12958 0.00000 0.00000 0.21437 67 5XZ 0.00000 0.16361 0.00000 0.00000 -0.17580 68 5YZ 0.04908 0.00000 -0.11950 0.09118 0.00000 69 7 H 1S 0.04366 0.00000 -0.05572 -0.03413 0.00000 70 2S -0.12522 0.00000 0.13783 0.07684 0.00000 71 3PX 0.00000 -0.47746 0.00000 0.00000 0.51863 72 3PY -0.30718 0.00000 -0.29310 -0.11875 0.00000 73 3PZ -0.25031 0.00000 -0.17992 -0.06941 0.00000 74 8 H 1S -0.05711 -0.06213 -0.01844 0.01568 0.03429 75 2S 0.14766 0.16350 0.05175 -0.03414 -0.07602 76 3PX 0.21743 -0.19296 0.04272 -0.28402 0.05659 77 3PY -0.07274 0.15303 -0.41657 0.15467 0.27661 78 3PZ -0.31965 0.19922 0.13484 0.38771 -0.20955 79 9 H 1S -0.05711 0.06213 -0.01844 0.01568 -0.03429 80 2S 0.14766 -0.16350 0.05175 -0.03414 0.07602 81 3PX -0.21743 -0.19296 -0.04272 0.28402 0.05659 82 3PY -0.07274 -0.15303 -0.41657 0.15467 -0.27661 83 3PZ -0.31965 -0.19922 0.13484 0.38771 0.20955 71 72 73 74 75 (B2)--V (A2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 2.24558 2.25248 2.39438 2.45676 2.54234 1 1 Si 1S -0.00413 0.00000 -0.03762 0.04589 0.02775 2 2S -0.00051 0.00000 0.03311 -0.14606 -0.17317 3 2PX 0.00000 0.01507 0.00000 0.00000 0.00000 4 2PY -0.03730 0.00000 -0.07031 -0.00014 -0.10491 5 2PZ 0.00982 0.00000 0.00893 -0.00155 0.02125 6 3S -0.18021 0.00000 -1.55420 1.69168 1.00028 7 3PX 0.00000 -0.08185 0.00000 0.00000 0.00000 8 3PY 0.32895 0.00000 0.89959 -0.11728 0.95719 9 3PZ -0.10374 0.00000 -0.20128 0.03031 -0.22271 10 4S -0.44681 0.00000 -0.52814 0.37238 0.14663 11 4PX 0.00000 0.09781 0.00000 0.00000 0.00000 12 4PY 0.24875 0.00000 -0.00269 0.06790 0.00095 13 4PZ 0.15437 0.00000 -0.04828 -0.02159 -0.05825 14 5XX 0.17058 0.00000 0.35417 -0.46035 -0.27833 15 5YY 0.02162 0.00000 -0.13163 -0.44101 -1.01665 16 5ZZ -0.15419 0.00000 0.47955 -0.43467 -0.25117 17 5XY 0.00000 0.32165 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.08811 0.00000 0.00000 0.00000 19 5YZ 0.13546 0.00000 0.00345 -0.03861 0.12866 20 2 H 1S -0.03570 -0.01136 -0.06218 0.05536 -0.00013 21 2S 0.14423 0.04299 0.26010 -0.37702 -0.30951 22 3PX 0.12485 -0.00234 0.03179 -0.32174 -0.37136 23 3PY -0.21561 0.37366 -0.25804 0.10705 -0.01888 24 3PZ -0.28316 0.12529 0.19681 -0.19819 -0.16387 25 3 H 1S 0.04331 0.00000 -0.04961 0.05902 0.00744 26 2S -0.08402 0.00000 0.29325 -0.37231 -0.26771 27 3PX 0.00000 -0.35381 0.00000 0.00000 0.00000 28 3PY -0.43044 0.00000 -0.08771 0.25575 0.18527 29 3PZ 0.24925 0.00000 -0.17829 0.29301 0.32575 30 4 H 1S -0.03570 0.01136 -0.06218 0.05536 -0.00013 31 2S 0.14423 -0.04299 0.26010 -0.37702 -0.30951 32 3PX -0.12485 -0.00234 -0.03179 0.32174 0.37136 33 3PY -0.21561 -0.37366 -0.25804 0.10705 -0.01888 34 3PZ -0.28316 -0.12529 0.19681 -0.19819 -0.16387 35 5 O 1S 0.00000 0.00000 0.00000 -0.01121 0.00000 36 2S 0.00000 0.00000 0.00000 0.53777 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.15246 0.00000 -0.37430 0.00000 -0.06043 39 2PZ 0.00000 0.00000 0.00000 -0.03851 0.00000 40 3S 0.00000 0.00000 0.00000 -1.02855 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.74732 0.00000 2.06467 0.00000 1.42444 43 3PZ 0.00000 0.00000 0.00000 0.13991 0.00000 44 4XX 0.00000 0.00000 0.00000 0.17139 0.00000 45 4YY 0.00000 0.00000 0.00000 -0.37281 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.15493 0.00000 47 4XY 0.00000 0.49414 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.06366 0.00000 -0.79417 0.00000 -0.55127 50 6 Si 1S 0.00413 0.00000 0.03762 0.04589 -0.02775 51 2S 0.00051 0.00000 -0.03311 -0.14606 0.17317 52 2PX 0.00000 -0.01507 0.00000 0.00000 0.00000 53 2PY -0.03730 0.00000 -0.07031 0.00014 -0.10491 54 2PZ -0.00982 0.00000 -0.00893 -0.00155 -0.02125 55 3S 0.18021 0.00000 1.55420 1.69168 -1.00028 56 3PX 0.00000 0.08185 0.00000 0.00000 0.00000 57 3PY 0.32895 0.00000 0.89959 0.11728 0.95719 58 3PZ 0.10374 0.00000 0.20128 0.03031 0.22271 59 4S 0.44681 0.00000 0.52814 0.37238 -0.14663 60 4PX 0.00000 -0.09781 0.00000 0.00000 0.00000 61 4PY 0.24875 0.00000 -0.00269 -0.06790 0.00095 62 4PZ -0.15437 0.00000 0.04828 -0.02159 0.05825 63 5XX -0.17058 0.00000 -0.35417 -0.46035 0.27833 64 5YY -0.02162 0.00000 0.13163 -0.44101 1.01665 65 5ZZ 0.15419 0.00000 -0.47955 -0.43467 0.25117 66 5XY 0.00000 0.32165 0.00000 0.00000 0.00000 67 5XZ 0.00000 -0.08811 0.00000 0.00000 0.00000 68 5YZ 0.13546 0.00000 0.00345 0.03861 0.12866 69 7 H 1S -0.04331 0.00000 0.04961 0.05902 -0.00744 70 2S 0.08402 0.00000 -0.29325 -0.37231 0.26771 71 3PX 0.00000 0.35381 0.00000 0.00000 0.00000 72 3PY -0.43044 0.00000 -0.08771 -0.25575 0.18527 73 3PZ -0.24925 0.00000 0.17829 0.29301 -0.32575 74 8 H 1S 0.03570 0.01136 0.06218 0.05536 0.00013 75 2S -0.14423 -0.04299 -0.26010 -0.37702 0.30951 76 3PX -0.12485 0.00234 -0.03179 -0.32174 0.37136 77 3PY -0.21561 0.37366 -0.25804 -0.10705 -0.01888 78 3PZ 0.28316 -0.12529 -0.19681 -0.19819 0.16387 79 9 H 1S 0.03570 -0.01136 0.06218 0.05536 0.00013 80 2S -0.14423 0.04299 -0.26010 -0.37702 0.30951 81 3PX 0.12485 0.00234 0.03179 0.32174 -0.37136 82 3PY -0.21561 -0.37366 -0.25804 -0.10705 -0.01888 83 3PZ 0.28316 0.12529 -0.19681 -0.19819 0.16387 76 77 78 79 80 (A2)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.76962 2.77391 2.77681 2.78107 2.79102 1 1 Si 1S 0.00000 0.00234 0.00000 -0.00063 0.02336 2 2S 0.00000 0.00064 0.00000 0.00008 -0.12114 3 2PX -0.09784 0.00000 -0.10395 0.00000 0.00000 4 2PY 0.00000 -0.01835 0.00000 -0.02365 -0.13602 5 2PZ 0.00000 -0.10013 0.00000 -0.09943 0.03308 6 3S 0.00000 0.12007 0.00000 -0.03890 1.38717 7 3PX 0.55135 0.00000 0.58644 0.00000 0.00000 8 3PY 0.00000 0.07640 0.00000 0.14560 1.14738 9 3PZ 0.00000 0.57096 0.00000 0.56176 -0.25809 10 4S 0.00000 -0.04594 0.00000 0.01117 -0.33346 11 4PX 0.08667 0.00000 0.08031 0.00000 0.00000 12 4PY 0.00000 0.04286 0.00000 0.01156 -0.02544 13 4PZ 0.00000 0.11944 0.00000 0.06849 0.03112 14 5XX 0.00000 -0.37101 0.00000 -0.32903 -0.42987 15 5YY 0.00000 0.09783 0.00000 0.11374 -1.46078 16 5ZZ 0.00000 0.19643 0.00000 0.25175 -0.52213 17 5XY 0.20953 0.00000 0.15743 0.00000 0.00000 18 5XZ -0.44723 0.00000 -0.44436 0.00000 0.00000 19 5YZ 0.00000 0.32208 0.00000 0.33756 0.31686 20 2 H 1S 0.12176 0.06679 0.12606 0.07380 -0.05879 21 2S 0.32903 0.21122 0.32710 0.18059 -0.02753 22 3PX 0.48993 0.30626 0.48263 0.29249 -0.11421 23 3PY -0.14259 -0.09562 -0.16456 -0.09390 -0.03475 24 3PZ 0.34495 0.16015 0.34212 0.16615 -0.08296 25 3 H 1S 0.00000 -0.13739 0.00000 -0.15411 -0.06859 26 2S 0.00000 -0.40634 0.00000 -0.37242 -0.03775 27 3PX -0.03364 0.00000 -0.02821 0.00000 0.00000 28 3PY 0.00000 0.39549 0.00000 0.39289 -0.04378 29 3PZ 0.00000 0.59056 0.00000 0.60096 0.18104 30 4 H 1S -0.12176 0.06679 -0.12606 0.07380 -0.05879 31 2S -0.32903 0.21122 -0.32710 0.18059 -0.02753 32 3PX 0.48993 -0.30626 0.48263 -0.29249 0.11421 33 3PY 0.14259 -0.09562 0.16456 -0.09390 -0.03475 34 3PZ -0.34495 0.16015 -0.34212 0.16615 -0.08296 35 5 O 1S 0.00000 0.00000 0.00000 0.00029 -0.07714 36 2S 0.00000 0.00000 0.00000 -0.01203 -0.94097 37 2PX 0.00000 0.00000 0.05358 0.00000 0.00000 38 2PY 0.00000 0.02638 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.03975 0.00604 40 3S 0.00000 0.00000 0.00000 0.02656 2.86927 41 3PX 0.00000 0.00000 -0.13564 0.00000 0.00000 42 3PY 0.00000 -0.11197 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.11243 -0.46209 44 4XX 0.00000 0.00000 0.00000 0.07162 -0.81615 45 4YY 0.00000 0.00000 0.00000 0.01191 1.19342 46 4ZZ 0.00000 0.00000 0.00000 -0.07363 -0.69400 47 4XY 0.04760 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.10139 0.00000 0.00000 49 4YZ 0.00000 -0.02705 0.00000 0.00000 0.00000 50 6 Si 1S 0.00000 -0.00234 0.00000 -0.00063 0.02336 51 2S 0.00000 -0.00064 0.00000 0.00008 -0.12114 52 2PX 0.09784 0.00000 -0.10395 0.00000 0.00000 53 2PY 0.00000 -0.01835 0.00000 0.02365 0.13602 54 2PZ 0.00000 0.10013 0.00000 -0.09943 0.03308 55 3S 0.00000 -0.12007 0.00000 -0.03890 1.38717 56 3PX -0.55135 0.00000 0.58644 0.00000 0.00000 57 3PY 0.00000 0.07640 0.00000 -0.14560 -1.14738 58 3PZ 0.00000 -0.57096 0.00000 0.56176 -0.25809 59 4S 0.00000 0.04594 0.00000 0.01117 -0.33346 60 4PX -0.08667 0.00000 0.08031 0.00000 0.00000 61 4PY 0.00000 0.04286 0.00000 -0.01156 0.02544 62 4PZ 0.00000 -0.11944 0.00000 0.06849 0.03112 63 5XX 0.00000 0.37101 0.00000 -0.32903 -0.42987 64 5YY 0.00000 -0.09783 0.00000 0.11374 -1.46078 65 5ZZ 0.00000 -0.19643 0.00000 0.25175 -0.52213 66 5XY 0.20953 0.00000 -0.15743 0.00000 0.00000 67 5XZ 0.44723 0.00000 -0.44436 0.00000 0.00000 68 5YZ 0.00000 0.32208 0.00000 -0.33756 -0.31686 69 7 H 1S 0.00000 0.13739 0.00000 -0.15411 -0.06859 70 2S 0.00000 0.40634 0.00000 -0.37242 -0.03775 71 3PX 0.03364 0.00000 -0.02821 0.00000 0.00000 72 3PY 0.00000 0.39549 0.00000 -0.39289 0.04378 73 3PZ 0.00000 -0.59056 0.00000 0.60096 0.18104 74 8 H 1S -0.12176 -0.06679 0.12606 0.07380 -0.05879 75 2S -0.32903 -0.21122 0.32710 0.18059 -0.02753 76 3PX -0.48993 -0.30626 0.48263 0.29249 -0.11421 77 3PY -0.14259 -0.09562 0.16456 0.09390 0.03475 78 3PZ -0.34495 -0.16015 0.34212 0.16615 -0.08296 79 9 H 1S 0.12176 -0.06679 -0.12606 0.07380 -0.05879 80 2S 0.32903 -0.21122 -0.32710 0.18059 -0.02753 81 3PX -0.48993 0.30626 0.48263 -0.29249 0.11421 82 3PY 0.14259 -0.09562 -0.16456 0.09390 0.03475 83 3PZ 0.34495 -0.16015 -0.34212 0.16615 -0.08296 81 82 83 (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.02219 3.06229 3.69644 1 1 Si 1S 0.10505 0.10589 -0.00316 2 2S -0.35924 -0.39028 -0.02472 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.03920 0.00170 0.01852 5 2PZ -0.00978 0.00448 -0.00758 6 3S 5.45990 5.54190 -0.23361 7 3PX 0.00000 0.00000 0.00000 8 3PY -0.30122 0.13257 0.18390 9 3PZ 0.06621 -0.05962 -0.02189 10 4S -0.58392 -0.96184 -0.68648 11 4PX 0.00000 0.00000 0.00000 12 4PY -0.01534 0.06255 0.14518 13 4PZ 0.02387 -0.01102 -0.08141 14 5XX -2.34231 -2.36538 -0.01327 15 5YY -2.07673 -2.41440 0.04947 16 5ZZ -2.32176 -2.38393 -0.00805 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ -0.07124 0.02108 -0.02601 20 2 H 1S 0.03518 0.02277 0.00159 21 2S 0.08872 0.11512 0.20337 22 3PX 0.21354 0.17882 0.04008 23 3PY -0.05160 -0.06043 -0.05887 24 3PZ 0.13431 0.12444 0.04008 25 3 H 1S 0.04624 0.03008 -0.00724 26 2S 0.05026 0.13112 0.23990 27 3PX 0.00000 0.00000 0.00000 28 3PY -0.10964 -0.14552 -0.06481 29 3PZ -0.22308 -0.19462 -0.03356 30 4 H 1S 0.03518 0.02277 0.00159 31 2S 0.08872 0.11512 0.20337 32 3PX -0.21354 -0.17882 -0.04008 33 3PY -0.05160 -0.06043 -0.05887 34 3PZ 0.13431 0.12444 0.04008 35 5 O 1S 0.02420 0.00000 -0.50637 36 2S 0.15004 0.00000 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68 5YZ 0.07124 0.02108 0.02601 69 7 H 1S 0.04624 -0.03008 -0.00724 70 2S 0.05026 -0.13112 0.23990 71 3PX 0.00000 0.00000 0.00000 72 3PY 0.10964 -0.14552 0.06481 73 3PZ -0.22308 0.19462 -0.03356 74 8 H 1S 0.03518 -0.02277 0.00159 75 2S 0.08872 -0.11512 0.20337 76 3PX 0.21354 -0.17882 0.04008 77 3PY 0.05160 -0.06043 0.05887 78 3PZ 0.13431 -0.12444 0.04008 79 9 H 1S 0.03518 -0.02277 0.00159 80 2S 0.08872 -0.11512 0.20337 81 3PX -0.21354 0.17882 -0.04008 82 3PY 0.05160 -0.06043 0.05887 83 3PZ 0.13431 -0.12444 0.04008 Density Matrix: 1 2 3 4 5 1 1 Si 1S 2.13686 2 2S -0.55471 2.24275 3 2PX 0.00000 0.00000 2.02469 4 2PY -0.00273 0.01153 0.00000 2.01108 5 2PZ 0.00059 -0.00282 0.00000 0.00343 2.02424 6 3S -0.03116 -0.15257 0.00000 -0.03059 0.00569 7 3PX 0.00000 0.00000 -0.07612 0.00000 0.00000 8 3PY 0.00987 -0.04046 0.00000 -0.03349 -0.01070 9 3PZ -0.00211 0.00976 0.00000 -0.01024 -0.07469 10 4S 0.03113 -0.09127 0.00000 -0.02709 0.01055 11 4PX 0.00000 0.00000 -0.04122 0.00000 0.00000 12 4PY 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0.00000 0.00000 0.09129 60 4PX 0.00000 -0.00289 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.00152 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.00285 0.00000 63 5XX -0.00506 0.00000 0.00000 0.00000 -0.01569 64 5YY -0.00369 0.00000 0.00000 0.00000 -0.01927 65 5ZZ -0.00502 0.00000 0.00000 0.00000 -0.01428 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 H 1S -0.00127 0.00000 -0.00060 -0.00169 0.03511 70 2S -0.00743 0.00000 -0.00129 -0.00463 0.06443 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00003 0.00000 0.00000 -0.00003 0.00059 73 3PZ -0.00007 0.00000 -0.00002 -0.00002 0.00165 74 8 H 1S -0.00123 -0.00150 -0.00010 -0.00064 0.03305 75 2S -0.00667 -0.00413 -0.00019 -0.00166 0.05674 76 3PX -0.00006 -0.00001 0.00000 -0.00002 0.00146 77 3PY 0.00000 -0.00001 0.00000 0.00000 0.00011 78 3PZ -0.00003 -0.00002 0.00000 0.00000 0.00063 79 9 H 1S -0.00123 -0.00150 -0.00010 -0.00064 0.03305 80 2S -0.00667 -0.00413 -0.00019 -0.00166 0.05674 81 3PX -0.00006 -0.00001 0.00000 -0.00002 0.00146 82 3PY 0.00000 -0.00001 0.00000 0.00000 0.00011 83 3PZ -0.00003 -0.00002 0.00000 0.00000 0.00063 56 57 58 59 60 56 3PX 0.32825 57 3PY 0.00000 0.23393 58 3PZ 0.00000 0.00000 0.32763 59 4S 0.00000 0.00000 0.00000 0.03926 60 4PX 0.04026 0.00000 0.00000 0.00000 0.01851 61 4PY 0.00000 0.00357 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.03941 0.00000 0.00000 63 5XX 0.00000 0.00000 0.00000 0.00504 0.00000 64 5YY 0.00000 0.00000 0.00000 -0.01221 0.00000 65 5ZZ 0.00000 0.00000 0.00000 0.00367 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 H 1S 0.00000 0.02203 0.06378 0.00968 0.00000 70 2S 0.00000 0.02699 0.09601 0.01674 0.00000 71 3PX 0.00028 0.00000 0.00000 0.00000 0.00004 72 3PY 0.00000 -0.00001 0.00067 0.00004 0.00000 73 3PZ 0.00000 0.00055 0.00078 0.00015 0.00000 74 8 H 1S 0.05709 0.00374 0.02424 0.01124 0.00825 75 2S 0.08591 0.00354 0.03498 0.02204 0.01277 76 3PX 0.00054 0.00007 0.00067 0.00014 -0.00002 77 3PY 0.00012 0.00009 0.00006 0.00000 0.00001 78 3PZ 0.00068 0.00004 0.00000 0.00005 0.00004 79 9 H 1S 0.05709 0.00374 0.02424 0.01124 0.00825 80 2S 0.08591 0.00354 0.03498 0.02204 0.01277 81 3PX 0.00054 0.00007 0.00067 0.00014 -0.00002 82 3PY 0.00012 0.00009 0.00006 0.00000 0.00001 83 3PZ 0.00068 0.00004 0.00000 0.00005 0.00004 61 62 63 64 65 61 4PY 0.00249 62 4PZ 0.00000 0.01763 63 5XX 0.00000 0.00000 0.01221 64 5YY 0.00000 0.00000 -0.00321 0.01821 65 5ZZ 0.00000 0.00000 0.00074 -0.00171 0.00761 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 H 1S 0.00297 0.00987 -0.00132 -0.00085 0.00573 70 2S 0.00464 0.01581 -0.00939 0.00071 0.00840 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY -0.00003 0.00004 -0.00002 0.00000 0.00004 73 3PZ 0.00004 -0.00002 -0.00003 -0.00006 0.00006 74 8 H 1S 0.00010 0.00352 0.00509 -0.00171 -0.00077 75 2S 0.00003 0.00545 0.00896 -0.00724 -0.00195 76 3PX 0.00001 0.00004 0.00006 -0.00005 -0.00007 77 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 78 3PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 79 9 H 1S 0.00010 0.00352 0.00509 -0.00171 -0.00077 80 2S 0.00003 0.00545 0.00896 -0.00724 -0.00195 81 3PX 0.00001 0.00004 0.00006 -0.00005 -0.00007 82 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 83 3PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 66 67 68 69 70 66 5XY 0.00970 67 5XZ 0.00000 0.01142 68 5YZ 0.00000 0.00000 0.01631 69 7 H 1S 0.00000 0.00000 0.01083 0.21386 70 2S 0.00000 0.00000 0.00804 0.15384 0.26964 71 3PX 0.00002 -0.00007 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 74 8 H 1S 0.00223 0.00883 0.00087 -0.00003 -0.00246 75 2S 0.00197 0.00643 0.00082 -0.00246 -0.01638 76 3PX 0.00004 0.00018 0.00004 0.00000 -0.00002 77 3PY 0.00000 0.00002 -0.00001 0.00000 0.00000 78 3PZ 0.00003 0.00005 0.00000 0.00000 0.00004 79 9 H 1S 0.00223 0.00883 0.00087 -0.00003 -0.00246 80 2S 0.00197 0.00643 0.00082 -0.00246 -0.01638 81 3PX 0.00004 0.00018 0.00004 0.00000 -0.00002 82 3PY 0.00000 0.00002 -0.00001 0.00000 0.00000 83 3PZ 0.00003 0.00005 0.00000 0.00000 0.00004 71 72 73 74 75 71 3PX 0.00002 72 3PY 0.00000 0.00014 73 3PZ 0.00000 0.00000 0.00035 74 8 H 1S 0.00000 0.00000 0.00000 0.21340 75 2S 0.00004 0.00000 -0.00001 0.15595 0.27895 76 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 9 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00259 80 2S 0.00004 0.00000 -0.00001 -0.00259 -0.01763 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PX 0.00032 77 3PY 0.00000 0.00004 78 3PZ 0.00000 0.00000 0.00015 79 9 H 1S 0.00000 0.00000 0.00000 0.21340 80 2S 0.00002 0.00000 0.00000 0.15595 0.27895 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 3PX 0.00032 82 3PY 0.00000 0.00004 83 3PZ 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 Si 1S 1.99869 2 2S 1.99063 3 2PX 1.98858 4 2PY 1.98685 5 2PZ 1.98846 6 3S 1.04847 7 3PX 0.64959 8 3PY 0.45749 9 3PZ 0.64526 10 4S 0.17340 11 4PX 0.12529 12 4PY 0.00911 13 4PZ 0.12310 14 5XX 0.00097 15 5YY 0.01340 16 5ZZ -0.00906 17 5XY 0.04073 18 5XZ 0.04460 19 5YZ 0.06569 20 2 H 1S 0.51503 21 2S 0.59612 22 3PX 0.00333 23 3PY 0.00049 24 3PZ 0.00164 25 3 H 1S 0.51559 26 2S 0.58821 27 3PX 0.00036 28 3PY 0.00148 29 3PZ 0.00362 30 4 H 1S 0.51503 31 2S 0.59612 32 3PX 0.00333 33 3PY 0.00049 34 3PZ 0.00164 35 5 O 1S 1.99218 36 2S 0.88417 37 2PX 1.04369 38 2PY 0.91194 39 2PZ 1.03253 40 3S 0.86824 41 3PX 0.75043 42 3PY 0.38284 43 3PZ 0.73141 44 4XX -0.00618 45 4YY 0.04180 46 4ZZ -0.00451 47 4XY 0.00112 48 4XZ 0.00059 49 4YZ 0.00227 50 6 Si 1S 1.99869 51 2S 1.99063 52 2PX 1.98858 53 2PY 1.98685 54 2PZ 1.98846 55 3S 1.04847 56 3PX 0.64959 57 3PY 0.45749 58 3PZ 0.64526 59 4S 0.17340 60 4PX 0.12529 61 4PY 0.00911 62 4PZ 0.12310 63 5XX 0.00097 64 5YY 0.01340 65 5ZZ -0.00906 66 5XY 0.04073 67 5XZ 0.04460 68 5YZ 0.06569 69 7 H 1S 0.51559 70 2S 0.58821 71 3PX 0.00036 72 3PY 0.00148 73 3PZ 0.00362 74 8 H 1S 0.51503 75 2S 0.59612 76 3PX 0.00333 77 3PY 0.00049 78 3PZ 0.00164 79 9 H 1S 0.51503 80 2S 0.59612 81 3PX 0.00333 82 3PY 0.00049 83 3PZ 0.00164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.859906 0.375107 0.378355 0.375107 0.355322 0.000375 2 H 0.375107 0.804776 -0.021274 -0.022795 -0.018101 -0.001554 3 H 0.378355 -0.021274 0.791694 -0.021274 -0.018434 0.000195 4 H 0.375107 -0.022795 -0.021274 0.804776 -0.018101 -0.001554 5 O 0.355322 -0.018101 -0.018434 -0.018101 8.031133 0.355322 6 Si 0.000375 -0.001554 0.000195 -0.001554 0.355322 11.859906 7 H 0.000195 -0.000019 0.000034 -0.000019 -0.018434 0.378355 8 H -0.001554 0.000523 -0.000019 -0.000048 -0.018101 0.375107 9 H -0.001554 -0.000048 -0.000019 0.000523 -0.018101 0.375107 7 8 9 1 Si 0.000195 -0.001554 -0.001554 2 H -0.000019 0.000523 -0.000048 3 H 0.000034 -0.000019 -0.000019 4 H -0.000019 -0.000048 0.000523 5 O -0.018434 -0.018101 -0.018101 6 Si 0.378355 0.375107 0.375107 7 H 0.791694 -0.021274 -0.021274 8 H -0.021274 0.804776 -0.022795 9 H -0.021274 -0.022795 0.804776 Mulliken charges: 1 1 Si 0.658741 2 H -0.116615 3 H -0.109258 4 H -0.116615 5 O -0.632505 6 Si 0.658741 7 H -0.109258 8 H -0.116615 9 H -0.116615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.316253 5 O -0.632505 6 Si 0.316253 APT charges: 1 1 Si 1.587431 2 H -0.309131 3 H -0.298448 4 H -0.309131 5 O -1.341444 6 Si 1.587431 7 H -0.298448 8 H -0.309131 9 H -0.309131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.670722 5 O -1.341444 6 Si 0.670722 Electronic spatial extent (au): = 474.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3711 Tot= 0.3711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6423 YY= -33.3002 ZZ= -35.7882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7321 YY= 1.6101 ZZ= -0.8780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3156 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9805 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.0602 YYYY= -551.8384 ZZZZ= -85.0386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.8884 XXZZ= -28.2562 YYZZ= -115.2239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.576838905741D+02 E-N=-1.878352634505D+03 KE= 6.549828887969D+02 Symmetry A1 KE= 3.310516423921D+02 Symmetry A2 KE= 2.605393000426D+01 Symmetry B1 KE= 3.019558159375D+01 Symmetry B2 KE= 2.676817348068D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -66.158753 92.104694 2 (A1)--O -66.158743 92.106219 3 (A1)--O -19.150964 29.025624 4 (B2)--O -5.305405 13.112320 5 (A1)--O -5.305385 13.114738 6 (A1)--O -3.665689 12.137859 7 (B2)--O -3.665667 12.134980 8 (B1)--O -3.663102 12.150223 9 (A2)--O -3.663094 12.151590 10 (A1)--O -3.663064 12.149518 11 (B2)--O -3.663057 12.150877 12 (A1)--O -0.990279 2.763835 13 (B2)--O -0.594160 1.812612 14 (A1)--O -0.507076 1.263377 15 (B2)--O -0.432632 1.639518 16 (A1)--O -0.405066 1.470875 17 (B1)--O -0.404027 1.445870 18 (B2)--O -0.349443 0.885867 19 (A2)--O -0.349050 0.875375 20 (A1)--O -0.306296 1.493776 21 (B1)--O -0.303517 1.501697 22 (A1)--V -0.002239 1.013740 23 (B2)--V 0.049521 0.726353 24 (A1)--V 0.074101 0.777413 25 (A2)--V 0.075496 0.750577 26 (B1)--V 0.096201 0.751527 27 (B2)--V 0.096826 0.893020 28 (A1)--V 0.120257 1.822112 29 (B2)--V 0.142748 1.786506 30 (A1)--V 0.178092 0.633158 31 (A1)--V 0.226972 1.698638 32 (B1)--V 0.227495 1.741618 33 (B2)--V 0.230993 1.388454 34 (A2)--V 0.238117 1.479531 35 (B2)--V 0.273938 1.161860 36 (A1)--V 0.319739 2.155964 37 (B2)--V 0.434393 1.946457 38 (A2)--V 0.540762 1.517717 39 (B2)--V 0.566699 1.676978 40 (B1)--V 0.583252 1.844902 41 (A1)--V 0.587188 1.934501 42 (A1)--V 0.661897 1.664934 43 (B1)--V 0.671099 1.783422 44 (A2)--V 0.676156 1.517279 45 (B2)--V 0.685682 1.525276 46 (A1)--V 0.810283 2.275020 47 (B2)--V 0.895343 2.765794 48 (A1)--V 1.036923 2.672178 49 (B1)--V 1.089839 3.146725 50 (A1)--V 1.108761 2.733603 51 (A1)--V 1.129090 3.008326 52 (A2)--V 1.132110 2.554700 53 (B1)--V 1.147167 2.756595 54 (B2)--V 1.152023 2.583123 55 (B2)--V 1.158777 3.224138 56 (A1)--V 1.259648 2.335601 57 (B2)--V 1.507181 3.168744 58 (B1)--V 1.785850 2.846437 59 (A1)--V 1.790396 2.846632 60 (A2)--V 1.864458 2.902536 61 (B1)--V 1.980237 2.751495 62 (A2)--V 1.980258 2.751515 63 (B2)--V 2.049564 3.029572 64 (A1)--V 2.107189 2.949121 65 (B1)--V 2.107332 2.925357 66 (B2)--V 2.171727 3.024675 67 (A2)--V 2.176564 3.075497 68 (A1)--V 2.180552 3.012138 69 (A1)--V 2.213764 3.034935 70 (B1)--V 2.224384 3.049569 71 (B2)--V 2.245578 3.107007 72 (A2)--V 2.252481 3.158618 73 (B2)--V 2.394380 4.092415 74 (A1)--V 2.456763 4.283757 75 (B2)--V 2.542338 4.095701 76 (A2)--V 2.769615 3.899453 77 (B2)--V 2.773909 3.915692 78 (B1)--V 2.776805 3.936970 79 (A1)--V 2.781073 3.935199 80 (A1)--V 2.791023 4.671384 81 (A1)--V 3.022190 7.850455 82 (B2)--V 3.062294 8.007993 83 (A1)--V 3.696436 10.205029 Total kinetic energy from orbitals= 6.549828887969D+02 Exact polarizability: 41.417 0.000 49.761 0.000 0.000 41.273 Approx polarizability: 54.759 0.000 55.585 0.000 0.000 55.185 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 21119 in NPA, 27905 in NBO ( 268434961 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.49692 2 Si 1 S Cor( 2S) 1.99871 -5.85224 3 Si 1 S Val( 3S) 0.96480 -0.21529 4 Si 1 S Ryd( 4S) 0.00030 0.29101 5 Si 1 S Ryd( 5S) 0.00002 2.94952 6 Si 1 px Cor( 2p) 1.99993 -3.65719 7 Si 1 px Val( 3p) 0.70348 0.01760 8 Si 1 px Ryd( 4p) 0.00186 0.20996 9 Si 1 py Cor( 2p) 1.99961 -3.65651 10 Si 1 py Val( 3p) 0.34662 0.03369 11 Si 1 py Ryd( 4p) 0.00046 0.27643 12 Si 1 pz Cor( 2p) 1.99991 -3.65709 13 Si 1 pz Val( 3p) 0.68690 0.02057 14 Si 1 pz Ryd( 4p) 0.00182 0.22194 15 Si 1 dxy Ryd( 3d) 0.00674 0.67272 16 Si 1 dxz Ryd( 3d) 0.01124 0.76558 17 Si 1 dyz Ryd( 3d) 0.01160 0.81211 18 Si 1 dx2y2 Ryd( 3d) 0.00845 0.89723 19 Si 1 dz2 Ryd( 3d) 0.00397 0.71646 20 H 2 S Val( 1S) 1.21475 -0.15163 21 H 2 S Ryd( 2S) 0.00061 0.87415 22 H 2 px Ryd( 2p) 0.00021 2.49985 23 H 2 py Ryd( 2p) 0.00004 2.16006 24 H 2 pz Ryd( 2p) 0.00010 2.28224 25 H 3 S Val( 1S) 1.20726 -0.14928 26 H 3 S Ryd( 2S) 0.00051 0.87002 27 H 3 px Ryd( 2p) 0.00002 2.11603 28 H 3 py Ryd( 2p) 0.00009 2.30058 29 H 3 pz Ryd( 2p) 0.00022 2.53630 30 H 4 S Val( 1S) 1.21475 -0.15163 31 H 4 S Ryd( 2S) 0.00061 0.87415 32 H 4 px Ryd( 2p) 0.00021 2.49985 33 H 4 py Ryd( 2p) 0.00004 2.16006 34 H 4 pz Ryd( 2p) 0.00010 2.28224 35 O 5 S Cor( 1S) 1.99987 -18.97400 36 O 5 S Val( 2S) 1.71895 -0.96860 37 O 5 S Ryd( 3S) 0.00013 1.50405 38 O 5 S Ryd( 4S) 0.00000 3.62904 39 O 5 px Val( 2p) 1.90192 -0.32840 40 O 5 px Ryd( 3p) 0.00092 1.04486 41 O 5 py Val( 2p) 1.71481 -0.44286 42 O 5 py Ryd( 3p) 0.00037 1.47346 43 O 5 pz Val( 2p) 1.88802 -0.33614 44 O 5 pz Ryd( 3p) 0.00088 1.04070 45 O 5 dxy Ryd( 3d) 0.00008 1.98457 46 O 5 dxz Ryd( 3d) 0.00028 1.79702 47 O 5 dyz Ryd( 3d) 0.00017 2.25530 48 O 5 dx2y2 Ryd( 3d) 0.00108 2.34675 49 O 5 dz2 Ryd( 3d) 0.00072 1.94434 50 Si 6 S Cor( 1S) 2.00000 -65.49692 51 Si 6 S Cor( 2S) 1.99871 -5.85224 52 Si 6 S Val( 3S) 0.96480 -0.21529 53 Si 6 S Ryd( 4S) 0.00030 0.29101 54 Si 6 S Ryd( 5S) 0.00002 2.94952 55 Si 6 px Cor( 2p) 1.99993 -3.65719 56 Si 6 px Val( 3p) 0.70348 0.01760 57 Si 6 px Ryd( 4p) 0.00186 0.20996 58 Si 6 py Cor( 2p) 1.99961 -3.65651 59 Si 6 py Val( 3p) 0.34662 0.03369 60 Si 6 py Ryd( 4p) 0.00046 0.27643 61 Si 6 pz Cor( 2p) 1.99991 -3.65709 62 Si 6 pz Val( 3p) 0.68690 0.02057 63 Si 6 pz Ryd( 4p) 0.00182 0.22194 64 Si 6 dxy Ryd( 3d) 0.00674 0.67272 65 Si 6 dxz Ryd( 3d) 0.01124 0.76558 66 Si 6 dyz Ryd( 3d) 0.01160 0.81211 67 Si 6 dx2y2 Ryd( 3d) 0.00845 0.89723 68 Si 6 dz2 Ryd( 3d) 0.00397 0.71646 69 H 7 S Val( 1S) 1.20726 -0.14928 70 H 7 S Ryd( 2S) 0.00051 0.87002 71 H 7 px Ryd( 2p) 0.00002 2.11603 72 H 7 py Ryd( 2p) 0.00009 2.30058 73 H 7 pz Ryd( 2p) 0.00022 2.53630 74 H 8 S Val( 1S) 1.21475 -0.15163 75 H 8 S Ryd( 2S) 0.00061 0.87415 76 H 8 px Ryd( 2p) 0.00021 2.49985 77 H 8 py Ryd( 2p) 0.00004 2.16006 78 H 8 pz Ryd( 2p) 0.00010 2.28224 79 H 9 S Val( 1S) 1.21475 -0.15163 80 H 9 S Ryd( 2S) 0.00061 0.87415 81 H 9 px Ryd( 2p) 0.00021 2.49985 82 H 9 py Ryd( 2p) 0.00004 2.16006 83 H 9 pz Ryd( 2p) 0.00010 2.28224 WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.25360 9.99816 2.70180 0.04645 12.74640 H 2 -0.21570 0.00000 1.21475 0.00095 1.21570 H 3 -0.20810 0.00000 1.20726 0.00085 1.20810 H 4 -0.21570 0.00000 1.21475 0.00095 1.21570 O 5 -1.22819 1.99987 7.22370 0.00461 9.22819 Si 6 1.25360 9.99816 2.70180 0.04645 12.74640 H 7 -0.20810 0.00000 1.20726 0.00085 1.20810 H 8 -0.21570 0.00000 1.21475 0.00095 1.21570 H 9 -0.21570 0.00000 1.21475 0.00095 1.21570 ======================================================================= * Total * 0.00000 21.99619 19.90080 0.10302 42.00000 Natural Population -------------------------------------------------------- Core 21.99619 ( 99.9827% of 22) Valence 19.90080 ( 99.5040% of 20) Natural Minimal Basis 41.89698 ( 99.7547% of 42) Natural Rydberg Basis 0.10302 ( 0.2453% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.96)3p( 1.74)3d( 0.04) H 2 1S( 1.21) H 3 1S( 1.21) H 4 1S( 1.21) O 5 [core]2S( 1.72)2p( 5.50) Si 6 [core]3S( 0.96)3p( 1.74)3d( 0.04) H 7 1S( 1.21) H 8 1S( 1.21) H 9 1S( 1.21) 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 41.67343 0.32657 11 8 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 1 1 low occupancy (<1.9990e) core orbital found on Si 6 -------------------------------------------------------- Core 21.99616 ( 99.983% of 22) Valence Lewis 19.67727 ( 98.386% of 20) ================== ============================ Total Lewis 41.67343 ( 99.222% of 42) ----------------------------------------------------- Valence non-Lewis 0.28112 ( 0.669% of 42) Rydberg non-Lewis 0.04544 ( 0.108% of 42) ================== ============================ Total non-Lewis 0.32657 ( 0.778% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97912) BD ( 1)Si 1 - H 2 ( 39.40%) 0.6277*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 -0.0423 0.0879 -0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 -0.0035 0.0081 2. (1.98151) BD ( 1)Si 1 - H 3 ( 39.76%) 0.6306*Si 1 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 0.0003 0.4300 0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 0.0937 -0.0275 0.0649 ( 60.24%) 0.7761* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 -0.0079 -0.0132 3. (1.97912) BD ( 1)Si 1 - H 4 ( 39.40%) 0.6277*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 0.0423 -0.0879 -0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 -0.0035 0.0081 4. (1.99198) BD ( 1)Si 1 - O 5 ( 14.55%) 0.3814*Si 1 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 -0.0287 -0.0992 -0.0550 ( 85.45%) 0.9244* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 0.7071 -0.0056 -0.2297 0.0024 0.0000 0.0000 -0.0050 -0.0169 -0.0051 5. (1.99198) BD ( 1) O 5 -Si 6 ( 85.45%) 0.9244* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 -0.7071 0.0056 -0.2297 0.0024 0.0000 0.0000 0.0050 -0.0169 -0.0051 ( 14.55%) 0.3814*Si 6 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 0.0001 0.8528 0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 0.0287 -0.0992 -0.0550 6. (1.98151) BD ( 1)Si 6 - H 7 ( 39.76%) 0.6306*Si 6 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 -0.0003 -0.4300 -0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 -0.0937 -0.0275 0.0649 ( 60.24%) 0.7761* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 0.0079 -0.0132 7. (1.97912) BD ( 1)Si 6 - H 8 ( 39.40%) 0.6277*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 0.0423 0.0879 0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 0.0035 0.0081 8. (1.97912) BD ( 1)Si 6 - H 9 ( 39.40%) 0.6277*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 -0.0423 -0.0879 0.0279 0.0640 -0.0049 ( 60.60%) 0.7785* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 0.0035 0.0081 9. (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 10. (1.99870) CR ( 2)Si 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99961) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99987) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Si 6 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 16. (1.99870) CR ( 2)Si 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 3)Si 6 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 18. (1.99961) CR ( 4)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99991) CR ( 5)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.91156) LP ( 1) O 5 s( 10.54%)p 8.48( 89.42%)d 0.00( 0.03%) 0.0001 0.3247 0.0037 0.0007 0.0000 0.0000 0.0000 0.0000 0.9456 0.0048 0.0000 0.0000 0.0000 -0.0051 -0.0178 21. (1.90222) LP ( 2) O 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0000 22. (0.00950) RY*( 1)Si 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1100 -0.4316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7676 -0.4610 0.0000 0.0000 0.0000 23. (0.00904) RY*( 2)Si 1 s( 0.15%)p99.99( 20.36%)d99.99( 79.49%) 0.0000 0.0000 0.0071 0.0275 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0048 0.0885 0.0000 0.1100 0.4285 0.0000 0.0000 -0.8271 0.3271 0.0617 24. (0.00042) RY*( 3)Si 1 s( 34.05%)p 0.94( 32.12%)d 0.99( 33.83%) 0.0000 0.0000 -0.0029 0.5831 0.0230 0.0000 0.0000 0.0000 0.0000 0.0776 -0.4070 0.0000 0.0257 -0.3858 0.0000 0.0000 -0.3540 -0.2653 -0.3777 25. (0.00023) RY*( 4)Si 1 s( 3.67%)p15.49( 56.87%)d10.75( 39.46%) 0.0000 0.0000 0.0050 0.1795 0.0668 0.0000 0.0000 0.0000 0.0000 0.0589 0.0462 0.0000 -0.0402 0.7493 0.0000 0.0000 0.1631 -0.5200 -0.3123 26. (0.00017) RY*( 5)Si 1 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 0.8996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4047 -0.1606 0.0000 0.0000 0.0000 27. (0.00010) RY*( 6)Si 1 s( 25.89%)p 1.34( 34.77%)d 1.52( 39.34%) 0.0000 0.0000 -0.0098 0.4771 -0.1766 0.0000 0.0000 0.0000 0.0000 -0.0781 -0.5038 0.0000 -0.0018 0.2962 0.0000 0.0000 0.2880 0.3409 0.4408 28. (0.00003) RY*( 7)Si 1 s( 31.27%)p 1.06( 33.19%)d 1.14( 35.54%) 29. (0.00000) RY*( 8)Si 1 s( 79.61%)p 0.00( 0.32%)d 0.25( 20.06%) 30. (0.00000) RY*( 9)Si 1 s( 25.36%)p 1.03( 26.09%)d 1.91( 48.55%) 31. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 1.03%)d96.50( 98.97%) 32. (0.00064) RY*( 1) H 2 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 0.1387 -0.0510 0.0982 33. (0.00004) RY*( 2) H 2 s( 2.09%)p46.75( 97.91%) 34. (0.00003) RY*( 3) H 2 s( 0.71%)p99.99( 99.29%) 35. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 36. (0.00053) RY*( 1) H 3 s( 96.89%)p 0.03( 3.11%) -0.0049 0.9843 0.0000 -0.0842 -0.1551 37. (0.00004) RY*( 2) H 3 s( 2.84%)p34.19( 97.16%) 38. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 3 s( 0.30%)p99.99( 99.70%) 40. (0.00064) RY*( 1) H 4 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 -0.1387 -0.0510 0.0982 41. (0.00004) RY*( 2) H 4 s( 2.09%)p46.75( 97.91%) 42. (0.00003) RY*( 3) H 4 s( 0.71%)p99.99( 99.29%) 43. (0.00001) RY*( 4) H 4 s( 0.36%)p99.99( 99.64%) 44. (0.00089) RY*( 1) O 5 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 -0.0053 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0925 0.0000 0.0000 0.0000 45. (0.00084) RY*( 2) O 5 s( 0.59%)p99.99( 95.69%)d 6.28( 3.71%) 0.0000 0.0101 0.0762 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0037 -0.9782 0.0000 0.0000 0.0000 0.1749 0.0810 46. (0.00024) RY*( 3) O 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9986 0.0000 0.0000 0.0000 0.0000 -0.0526 0.0000 0.0000 47. (0.00023) RY*( 4) O 5 s( 40.76%)p 0.09( 3.85%)d 1.36( 55.39%) 0.0000 0.0200 0.6371 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1962 0.0000 0.0000 0.0000 0.6526 0.3578 48. (0.00009) RY*( 5) O 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 49. (0.00008) RY*( 6) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 51. (0.00001) RY*( 8) O 5 s( 52.90%)p 0.01( 0.44%)d 0.88( 46.65%) 52. (0.00000) RY*( 9) O 5 s( 99.93%)p 0.00( 0.00%)d 0.00( 0.07%) 53. (0.00000) RY*(10) O 5 s( 5.90%)p 0.01( 0.03%)d15.95( 94.07%) 54. (0.00950) RY*( 1)Si 6 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1100 0.4316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7676 0.4610 0.0000 0.0000 0.0000 55. (0.00904) RY*( 2)Si 6 s( 0.15%)p99.99( 20.36%)d99.99( 79.49%) 0.0000 0.0000 0.0071 0.0275 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0885 0.0000 0.1100 0.4285 0.0000 0.0000 0.8271 0.3271 0.0617 56. (0.00042) RY*( 3)Si 6 s( 34.05%)p 0.94( 32.12%)d 0.99( 33.83%) 0.0000 0.0000 -0.0029 0.5831 0.0230 0.0000 0.0000 0.0000 0.0000 -0.0776 0.4070 0.0000 0.0257 -0.3858 0.0000 0.0000 0.3540 -0.2653 -0.3777 57. (0.00023) RY*( 4)Si 6 s( 3.67%)p15.49( 56.87%)d10.75( 39.46%) 0.0000 0.0000 0.0050 0.1795 0.0668 0.0000 0.0000 0.0000 0.0000 -0.0589 -0.0462 0.0000 -0.0402 0.7493 0.0000 0.0000 -0.1631 -0.5200 -0.3123 58. (0.00017) RY*( 5)Si 6 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 0.8996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4047 -0.1606 0.0000 0.0000 0.0000 59. (0.00010) RY*( 6)Si 6 s( 25.89%)p 1.34( 34.77%)d 1.52( 39.34%) 0.0000 0.0000 -0.0098 0.4771 -0.1766 0.0000 0.0000 0.0000 0.0000 0.0781 0.5038 0.0000 -0.0018 0.2962 0.0000 0.0000 -0.2880 0.3409 0.4408 60. (0.00003) RY*( 7)Si 6 s( 31.27%)p 1.06( 33.19%)d 1.14( 35.54%) 61. (0.00000) RY*( 8)Si 6 s( 79.61%)p 0.00( 0.32%)d 0.25( 20.06%) 62. (0.00000) RY*( 9)Si 6 s( 25.36%)p 1.03( 26.09%)d 1.91( 48.55%) 63. (0.00000) RY*(10)Si 6 s( 0.00%)p 1.00( 1.03%)d96.50( 98.97%) 64. (0.00053) RY*( 1) H 7 s( 96.89%)p 0.03( 3.11%) -0.0049 0.9843 0.0000 0.0842 -0.1551 65. (0.00004) RY*( 2) H 7 s( 2.84%)p34.19( 97.16%) 66. (0.00002) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00001) RY*( 4) H 7 s( 0.30%)p99.99( 99.70%) 68. (0.00064) RY*( 1) H 8 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 0.1387 0.0510 0.0982 69. (0.00004) RY*( 2) H 8 s( 2.09%)p46.75( 97.91%) 70. (0.00003) RY*( 3) H 8 s( 0.71%)p99.99( 99.29%) 71. (0.00001) RY*( 4) H 8 s( 0.36%)p99.99( 99.64%) 72. (0.00064) RY*( 1) H 9 s( 96.85%)p 0.03( 3.15%) -0.0054 0.9841 -0.1387 0.0510 0.0982 73. (0.00004) RY*( 2) H 9 s( 2.09%)p46.75( 97.91%) 74. (0.00003) RY*( 3) H 9 s( 0.71%)p99.99( 99.29%) 75. (0.00001) RY*( 4) H 9 s( 0.36%)p99.99( 99.64%) 76. (0.03947) BD*( 1)Si 1 - H 2 ( 60.60%) 0.7785*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 -0.0423 0.0879 -0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 -0.0035 0.0081 77. (0.03488) BD*( 1)Si 1 - H 3 ( 60.24%) 0.7761*Si 1 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 0.0003 0.4300 0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 0.0937 -0.0275 0.0649 ( 39.76%) -0.6306* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 -0.0079 -0.0132 78. (0.03947) BD*( 1)Si 1 - H 4 ( 60.60%) 0.7785*Si 1 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 0.0003 0.1863 -0.0051 -0.0001 -0.4543 0.0049 0.0423 -0.0879 -0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 -0.0035 0.0081 79. (0.02674) BD*( 1)Si 1 - O 5 ( 85.45%) 0.9244*Si 1 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 0.0001 0.4790 -0.0125 -0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 0.1699 -0.0079 0.0000 0.0000 -0.0287 -0.0992 -0.0550 ( 14.55%) -0.3814* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 0.6685 -0.0016 -0.0001 0.0000 0.0000 0.7071 -0.0056 -0.2297 0.0024 0.0000 0.0000 -0.0050 -0.0169 -0.0051 80. (0.02674) BD*( 1) O 5 -Si 6 ( 14.55%) 0.3814* O 5 s( 44.69%)p 1.24( 55.28%)d 0.00( 0.03%) 0.0000 -0.6685 0.0016 0.0001 0.0000 0.0000 0.7071 -0.0056 0.2297 -0.0024 0.0000 0.0000 -0.0050 0.0169 0.0051 ( 85.45%) -0.9244*Si 6 s( 22.96%)p 3.30( 75.68%)d 0.06( 1.37%) 0.0000 -0.0001 -0.4790 0.0125 0.0022 0.0000 0.0000 0.0000 -0.0001 -0.8528 -0.0251 0.0000 -0.1699 0.0079 0.0000 0.0000 -0.0287 0.0992 0.0550 81. (0.03488) BD*( 1)Si 6 - H 7 ( 60.24%) 0.7761*Si 6 s( 26.25%)p 2.76( 72.38%)d 0.05( 1.38%) 0.0000 -0.0003 0.5123 -0.0057 0.0008 0.0000 0.0000 0.0000 -0.0003 -0.4300 -0.0014 -0.0001 0.7341 -0.0091 0.0000 0.0000 -0.0937 -0.0275 0.0649 ( 39.76%) -0.6306* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0022 0.0000 0.0079 -0.0132 82. (0.03947) BD*( 1)Si 6 - H 8 ( 60.60%) 0.7785*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 -0.7003 0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 0.0423 0.0879 0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0125 0.0035 0.0081 83. (0.03947) BD*( 1)Si 6 - H 9 ( 60.60%) 0.7785*Si 6 s( 25.40%)p 2.88( 73.16%)d 0.06( 1.44%) 0.0000 -0.0002 0.5039 0.0064 0.0002 0.0000 0.7003 -0.0093 -0.0003 -0.1863 0.0051 -0.0001 -0.4543 0.0049 -0.0423 -0.0879 0.0279 0.0640 -0.0049 ( 39.40%) -0.6277* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0125 0.0035 0.0081 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 122.3 163.9 122.2 165.3 1.2 -- -- -- 2. BD ( 1)Si 1 - H 3 32.2 90.0 30.8 90.0 1.4 -- -- -- 3. BD ( 1)Si 1 - H 4 122.3 16.1 122.2 14.7 1.2 -- -- -- 4. BD ( 1)Si 1 - O 5 76.5 270.0 79.5 270.0 3.0 108.0 90.0 4.5 5. BD ( 1) O 5 -Si 6 103.5 270.0 108.0 270.0 4.5 79.5 90.0 3.0 6. BD ( 1)Si 6 - H 7 32.2 270.0 30.8 270.0 1.4 -- -- -- 7. BD ( 1)Si 6 - H 8 122.3 196.1 122.2 194.7 1.2 -- -- -- 8. BD ( 1)Si 6 - H 9 122.3 343.9 122.2 345.3 1.2 -- -- -- 20. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 5 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 77. BD*( 1)Si 1 - H 3 2.21 0.68 0.035 1. BD ( 1)Si 1 - H 2 / 78. BD*( 1)Si 1 - H 4 2.23 0.68 0.035 1. BD ( 1)Si 1 - H 2 / 79. BD*( 1)Si 1 - O 5 5.08 0.63 0.050 1. BD ( 1)Si 1 - H 2 / 80. BD*( 1) O 5 -Si 6 0.67 0.63 0.018 2. BD ( 1)Si 1 - H 3 / 76. BD*( 1)Si 1 - H 2 2.24 0.68 0.035 2. BD ( 1)Si 1 - H 3 / 78. BD*( 1)Si 1 - H 4 2.24 0.68 0.035 2. BD ( 1)Si 1 - H 3 / 79. BD*( 1)Si 1 - O 5 3.48 0.63 0.042 2. BD ( 1)Si 1 - H 3 / 80. BD*( 1) O 5 -Si 6 1.34 0.63 0.026 3. BD ( 1)Si 1 - H 4 / 76. BD*( 1)Si 1 - H 2 2.23 0.68 0.035 3. BD ( 1)Si 1 - H 4 / 77. BD*( 1)Si 1 - H 3 2.21 0.68 0.035 3. BD ( 1)Si 1 - H 4 / 79. BD*( 1)Si 1 - O 5 5.08 0.63 0.050 3. BD ( 1)Si 1 - H 4 / 80. BD*( 1) O 5 -Si 6 0.67 0.63 0.018 4. BD ( 1)Si 1 - O 5 / 76. BD*( 1)Si 1 - H 2 1.24 1.10 0.033 4. BD ( 1)Si 1 - O 5 / 77. BD*( 1)Si 1 - H 3 1.41 1.10 0.035 4. BD ( 1)Si 1 - O 5 / 78. BD*( 1)Si 1 - H 4 1.24 1.10 0.033 5. BD ( 1) O 5 -Si 6 / 81. BD*( 1)Si 6 - H 7 1.41 1.10 0.035 5. BD ( 1) O 5 -Si 6 / 82. BD*( 1)Si 6 - H 8 1.24 1.10 0.033 5. BD ( 1) O 5 -Si 6 / 83. BD*( 1)Si 6 - H 9 1.24 1.10 0.033 6. BD ( 1)Si 6 - H 7 / 79. BD*( 1)Si 1 - O 5 1.34 0.63 0.026 6. BD ( 1)Si 6 - H 7 / 80. BD*( 1) O 5 -Si 6 3.48 0.63 0.042 6. BD ( 1)Si 6 - H 7 / 82. BD*( 1)Si 6 - H 8 2.24 0.68 0.035 6. BD ( 1)Si 6 - H 7 / 83. BD*( 1)Si 6 - H 9 2.24 0.68 0.035 7. BD ( 1)Si 6 - H 8 / 79. BD*( 1)Si 1 - O 5 0.67 0.63 0.018 7. BD ( 1)Si 6 - H 8 / 80. BD*( 1) O 5 -Si 6 5.08 0.63 0.050 7. BD ( 1)Si 6 - H 8 / 81. BD*( 1)Si 6 - H 7 2.21 0.68 0.035 7. BD ( 1)Si 6 - H 8 / 83. BD*( 1)Si 6 - H 9 2.23 0.68 0.035 8. BD ( 1)Si 6 - H 9 / 79. BD*( 1)Si 1 - O 5 0.67 0.63 0.018 8. BD ( 1)Si 6 - H 9 / 80. BD*( 1) O 5 -Si 6 5.08 0.63 0.050 8. BD ( 1)Si 6 - H 9 / 81. BD*( 1)Si 6 - H 7 2.21 0.68 0.035 8. BD ( 1)Si 6 - H 9 / 82. BD*( 1)Si 6 - H 8 2.23 0.68 0.035 10. CR ( 2)Si 1 / 32. RY*( 1) H 2 0.51 6.78 0.053 10. CR ( 2)Si 1 / 36. RY*( 1) H 3 0.52 6.78 0.053 10. CR ( 2)Si 1 / 40. RY*( 1) H 4 0.51 6.78 0.053 10. CR ( 2)Si 1 / 79. BD*( 1)Si 1 - O 5 3.59 6.05 0.132 10. CR ( 2)Si 1 / 80. BD*( 1) O 5 -Si 6 3.05 6.05 0.122 12. CR ( 4)Si 1 / 80. BD*( 1) O 5 -Si 6 0.66 3.86 0.045 14. CR ( 1) O 5 / 27. RY*( 6)Si 1 0.51 19.61 0.089 14. CR ( 1) O 5 / 59. RY*( 6)Si 6 0.51 19.61 0.089 16. CR ( 2)Si 6 / 64. RY*( 1) H 7 0.52 6.78 0.053 16. CR ( 2)Si 6 / 68. RY*( 1) H 8 0.51 6.78 0.053 16. CR ( 2)Si 6 / 72. RY*( 1) H 9 0.51 6.78 0.053 16. CR ( 2)Si 6 / 79. BD*( 1)Si 1 - O 5 3.05 6.05 0.122 16. CR ( 2)Si 6 / 80. BD*( 1) O 5 -Si 6 3.59 6.05 0.132 18. CR ( 4)Si 6 / 79. BD*( 1)Si 1 - O 5 0.66 3.86 0.045 20. LP ( 1) O 5 / 23. RY*( 2)Si 1 2.56 1.03 0.047 20. LP ( 1) O 5 / 25. RY*( 4)Si 1 0.58 0.86 0.020 20. LP ( 1) O 5 / 55. RY*( 2)Si 6 2.56 1.03 0.047 20. LP ( 1) O 5 / 57. RY*( 4)Si 6 0.58 0.86 0.020 20. LP ( 1) O 5 / 76. BD*( 1)Si 1 - H 2 1.53 0.64 0.028 20. LP ( 1) O 5 / 77. BD*( 1)Si 1 - H 3 5.70 0.65 0.055 20. LP ( 1) O 5 / 78. BD*( 1)Si 1 - H 4 1.53 0.64 0.028 20. LP ( 1) O 5 / 81. BD*( 1)Si 6 - H 7 5.70 0.65 0.055 20. LP ( 1) O 5 / 82. BD*( 1)Si 6 - H 8 1.53 0.64 0.028 20. LP ( 1) O 5 / 83. BD*( 1)Si 6 - H 9 1.53 0.64 0.028 21. LP ( 2) O 5 / 22. RY*( 1)Si 1 2.89 0.96 0.048 21. LP ( 2) O 5 / 26. RY*( 5)Si 1 1.11 0.65 0.024 21. LP ( 2) O 5 / 54. RY*( 1)Si 6 2.89 0.96 0.048 21. LP ( 2) O 5 / 58. RY*( 5)Si 6 1.11 0.65 0.024 21. LP ( 2) O 5 / 76. BD*( 1)Si 1 - H 2 5.60 0.58 0.052 21. LP ( 2) O 5 / 78. BD*( 1)Si 1 - H 4 5.60 0.58 0.052 21. LP ( 2) O 5 / 82. BD*( 1)Si 6 - H 8 5.60 0.58 0.052 21. LP ( 2) O 5 / 83. BD*( 1)Si 6 - H 9 5.60 0.58 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6OSi2) 1. BD ( 1)Si 1 - H 2 1.97912 -0.42740 79(g),78(g),77(g),80(v) 2. BD ( 1)Si 1 - H 3 1.98151 -0.42896 79(g),76(g),78(g),80(v) 3. BD ( 1)Si 1 - H 4 1.97912 -0.42740 79(g),76(g),77(g),80(v) 4. BD ( 1)Si 1 - O 5 1.99198 -0.84398 77(g),76(g),78(g) 5. BD ( 1) O 5 -Si 6 1.99198 -0.84398 81(g),82(g),83(g) 6. BD ( 1)Si 6 - H 7 1.98151 -0.42896 80(g),82(g),83(g),79(v) 7. BD ( 1)Si 6 - H 8 1.97912 -0.42740 80(g),83(g),81(g),79(v) 8. BD ( 1)Si 6 - H 9 1.97912 -0.42740 80(g),82(g),81(g),79(v) 9. CR ( 1)Si 1 2.00000 -65.49691 79(g) 10. CR ( 2)Si 1 1.99870 -5.85251 79(g),80(v),36(v),32(v) 40(v) 11. CR ( 3)Si 1 1.99993 -3.65719 12. CR ( 4)Si 1 1.99961 -3.65645 80(v) 13. CR ( 5)Si 1 1.99991 -3.65709 14. CR ( 1) O 5 1.99987 -18.97398 27(v),59(v) 15. CR ( 1)Si 6 2.00000 -65.49691 80(g) 16. CR ( 2)Si 6 1.99870 -5.85251 80(g),79(v),64(v),68(v) 72(v) 17. CR ( 3)Si 6 1.99993 -3.65719 18. CR ( 4)Si 6 1.99961 -3.65645 79(v) 19. CR ( 5)Si 6 1.99991 -3.65709 20. LP ( 1) O 5 1.91156 -0.38932 77(v),81(v),23(v),55(v) 76(v),78(v),82(v),83(v) 25(v),57(v) 21. LP ( 2) O 5 1.90222 -0.32870 76(v),78(v),82(v),83(v) 22(v),54(v),26(v),58(v) 22. RY*( 1)Si 1 0.00950 0.62649 23. RY*( 2)Si 1 0.00904 0.63574 24. RY*( 3)Si 1 0.00042 0.52841 25. RY*( 4)Si 1 0.00023 0.47279 26. RY*( 5)Si 1 0.00017 0.31648 27. RY*( 6)Si 1 0.00010 0.63415 28. RY*( 7)Si 1 0.00003 0.78426 29. RY*( 8)Si 1 0.00000 2.44251 30. RY*( 9)Si 1 0.00000 0.59218 31. RY*( 10)Si 1 0.00000 0.67247 32. RY*( 1) H 2 0.00064 0.93196 33. RY*( 2) H 2 0.00004 2.46084 34. RY*( 3) H 2 0.00003 2.21824 35. RY*( 4) H 2 0.00001 2.20349 36. RY*( 1) H 3 0.00053 0.92830 37. RY*( 2) H 3 0.00004 2.61706 38. RY*( 3) H 3 0.00002 2.11603 39. RY*( 4) H 3 0.00001 2.15988 40. RY*( 1) H 4 0.00064 0.93196 41. RY*( 2) H 4 0.00004 2.46084 42. RY*( 3) H 4 0.00003 2.21824 43. RY*( 4) H 4 0.00001 2.20349 44. RY*( 1) O 5 0.00089 1.04553 45. RY*( 2) O 5 0.00084 1.07705 46. RY*( 3) O 5 0.00024 1.45428 47. RY*( 4) O 5 0.00023 1.51326 48. RY*( 5) O 5 0.00009 2.27492 49. RY*( 6) O 5 0.00008 1.98457 50. RY*( 7) O 5 0.00000 1.79664 51. RY*( 8) O 5 0.00001 2.40698 52. RY*( 9) O 5 0.00000 3.62392 53. RY*( 10) O 5 0.00000 1.84508 54. RY*( 1)Si 6 0.00950 0.62649 55. RY*( 2)Si 6 0.00904 0.63574 56. RY*( 3)Si 6 0.00042 0.52841 57. RY*( 4)Si 6 0.00023 0.47279 58. RY*( 5)Si 6 0.00017 0.31648 59. RY*( 6)Si 6 0.00010 0.63415 60. RY*( 7)Si 6 0.00003 0.78426 61. RY*( 8)Si 6 0.00000 2.44251 62. RY*( 9)Si 6 0.00000 0.59218 63. RY*( 10)Si 6 0.00000 0.67247 64. RY*( 1) H 7 0.00053 0.92830 65. RY*( 2) H 7 0.00004 2.61706 66. RY*( 3) H 7 0.00002 2.11603 67. RY*( 4) H 7 0.00001 2.15988 68. RY*( 1) H 8 0.00064 0.93196 69. RY*( 2) H 8 0.00004 2.46084 70. RY*( 3) H 8 0.00003 2.21824 71. RY*( 4) H 8 0.00001 2.20349 72. RY*( 1) H 9 0.00064 0.93196 73. RY*( 2) H 9 0.00004 2.46084 74. RY*( 3) H 9 0.00003 2.21824 75. RY*( 4) H 9 0.00001 2.20349 76. BD*( 1)Si 1 - H 2 0.03947 0.25470 77. BD*( 1)Si 1 - H 3 0.03488 0.25659 78. BD*( 1)Si 1 - H 4 0.03947 0.25470 79. BD*( 1)Si 1 - O 5 0.02674 0.19862 80. BD*( 1) O 5 -Si 6 0.02674 0.19862 81. BD*( 1)Si 6 - H 7 0.03488 0.25659 82. BD*( 1)Si 6 - H 8 0.03947 0.25470 83. BD*( 1)Si 6 - H 9 0.03947 0.25470 ------------------------------- Total Lewis 41.67343 ( 99.2225%) Valence non-Lewis 0.28112 ( 0.6693%) Rydberg non-Lewis 0.04544 ( 0.1082%) ------------------------------- Total unit 1 42.00000 (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 --- -11.3840 -3.3222 -0.0047 -0.0032 -0.0013 3.4795 Low frequencies --- 36.9562 55.3665 57.2118 Diagonal vibrational polarizability: 56.6423535 33.6222816 28.1497668 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 B1 A2 A1 Frequencies -- 36.7437 55.3592 57.2118 Red. masses -- 2.5869 1.0102 4.0544 Frc consts -- 0.0021 0.0018 0.0078 IR Inten -- 2.2286 0.0000 1.9749 Atom AN X Y Z X Y Z X Y Z 1 14 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.09 0.08 2 1 0.04 0.31 0.17 0.21 -0.07 -0.35 0.00 0.31 0.19 3 1 0.44 0.00 0.00 -0.40 0.00 0.00 0.00 -0.24 0.30 4 1 0.04 -0.31 -0.17 0.21 0.07 0.35 0.00 0.31 0.19 5 8 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 6 14 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 0.08 7 1 0.44 0.00 0.00 0.40 0.00 0.00 0.00 0.24 0.30 8 1 0.04 -0.31 0.17 -0.21 -0.07 0.35 0.00 -0.31 0.19 9 1 0.04 0.31 -0.17 -0.21 0.07 -0.35 0.00 -0.31 0.19 4 5 6 A1 A2 B2 Frequencies -- 580.3376 716.3109 728.0528 Red. masses -- 5.7646 1.1138 1.1204 Frc consts -- 1.1439 0.3367 0.3499 IR Inten -- 1.1165 0.0000 1.7411 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.28 -0.04 0.04 0.00 0.00 0.00 0.00 0.05 2 1 0.02 0.22 -0.09 -0.15 -0.46 0.09 -0.01 -0.30 -0.07 3 1 0.00 0.51 -0.18 -0.12 0.00 0.00 0.00 0.49 -0.26 4 1 -0.02 0.22 -0.09 -0.15 0.46 -0.09 0.01 -0.30 -0.07 5 8 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.01 0.00 6 14 0.00 -0.28 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.05 7 1 0.00 -0.51 -0.18 0.12 0.00 0.00 0.00 0.49 0.26 8 1 0.02 -0.22 -0.09 0.15 -0.46 -0.09 0.01 -0.30 0.07 9 1 -0.02 -0.22 -0.09 0.15 0.46 0.09 -0.01 -0.30 0.07 7 8 9 A1 B1 A2 Frequencies -- 751.0377 754.1996 963.9832 Red. masses -- 1.2461 1.2494 1.0497 Frc consts -- 0.4141 0.4187 0.5747 IR Inten -- 102.4873 111.6056 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.04 -0.04 0.00 0.00 0.03 0.00 0.00 2 1 0.02 0.30 0.05 0.14 0.46 -0.08 -0.09 0.18 0.24 3 1 0.00 -0.49 0.26 0.10 0.00 0.00 -0.55 0.00 0.00 4 1 -0.02 0.30 0.05 0.14 -0.46 0.08 -0.09 -0.18 -0.24 5 8 0.00 0.00 0.10 0.10 0.00 0.00 0.00 0.00 0.00 6 14 0.00 0.00 -0.04 -0.04 0.00 0.00 -0.03 0.00 0.00 7 1 0.00 0.49 0.26 0.10 0.00 0.00 0.55 0.00 0.00 8 1 0.02 -0.30 0.05 0.14 -0.46 -0.08 0.09 0.18 -0.24 9 1 -0.02 -0.30 0.05 0.14 0.46 0.08 0.09 -0.18 0.24 10 11 12 B2 B1 A1 Frequencies -- 964.6527 969.6525 972.3226 Red. masses -- 1.0484 1.0524 1.0547 Frc consts -- 0.5748 0.5830 0.5875 IR Inten -- 0.7953 171.0196 161.9482 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 0.03 2 1 -0.27 0.00 0.40 0.09 -0.17 -0.24 0.27 -0.03 -0.41 3 1 0.00 0.12 -0.09 0.56 0.00 0.00 0.00 -0.13 0.10 4 1 0.27 0.00 0.40 0.09 0.17 0.24 -0.27 -0.03 -0.41 5 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 14 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 -0.01 0.03 7 1 0.00 0.12 0.09 0.56 0.00 0.00 0.00 0.13 0.10 8 1 0.27 0.00 -0.40 0.09 0.17 -0.24 0.27 0.03 -0.41 9 1 -0.27 0.00 -0.40 0.09 -0.17 0.24 -0.27 0.03 -0.41 13 14 15 B2 A1 B2 Frequencies -- 978.3836 1047.8333 1135.9028 Red. masses -- 1.1749 1.1365 7.2910 Frc consts -- 0.6626 0.7352 5.5427 IR Inten -- 889.8613 17.5784 360.9416 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.14 0.03 2 1 -0.11 -0.39 -0.01 0.14 0.38 -0.02 -0.09 -0.27 0.06 3 1 0.00 -0.34 0.22 0.00 0.33 -0.23 0.00 -0.33 0.17 4 1 0.11 -0.39 -0.01 -0.14 0.38 -0.02 0.09 -0.27 0.06 5 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.59 0.00 6 14 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.14 -0.03 7 1 0.00 -0.34 -0.22 0.00 -0.33 -0.23 0.00 -0.33 -0.17 8 1 0.11 -0.39 0.01 0.14 -0.38 -0.02 0.09 -0.27 -0.06 9 1 -0.11 -0.39 0.01 -0.14 -0.38 -0.02 -0.09 -0.27 -0.06 16 17 18 B2 A2 B1 Frequencies -- 2228.7318 2230.5936 2235.5642 Red. masses -- 1.0264 1.0515 1.0526 Frc consts -- 3.0038 3.0825 3.0993 IR Inten -- 85.0621 0.0000 379.8118 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.01 0.02 -0.03 0.00 0.00 0.03 0.00 0.00 2 1 -0.41 0.11 -0.26 0.40 -0.11 0.27 -0.40 0.11 -0.27 3 1 0.00 0.03 0.05 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.41 0.11 -0.26 0.40 0.11 -0.27 -0.40 -0.11 0.27 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 14 0.00 -0.01 -0.02 0.03 0.00 0.00 0.03 0.00 0.00 7 1 0.00 0.03 -0.05 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.41 0.11 0.26 -0.40 -0.11 -0.27 -0.40 -0.11 -0.27 9 1 -0.41 0.11 0.26 -0.40 0.11 0.27 -0.40 0.11 0.27 19 20 21 A1 B2 A1 Frequencies -- 2239.9109 2252.8725 2258.2207 Red. masses -- 1.0356 1.0424 1.0379 Frc consts -- 3.0612 3.1173 3.1184 IR Inten -- 206.4409 95.2041 148.9335 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 2 1 0.41 -0.12 0.26 0.03 -0.01 0.01 0.05 -0.02 0.04 3 1 0.00 0.04 0.07 0.00 0.37 0.60 0.00 -0.37 -0.59 4 1 -0.41 -0.12 0.26 -0.03 -0.01 0.01 -0.05 -0.02 0.04 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 14 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 7 1 0.00 -0.04 0.07 0.00 0.37 -0.60 0.00 0.37 -0.59 8 1 0.41 0.12 0.26 -0.03 -0.01 -0.01 0.05 0.02 0.04 9 1 -0.41 0.12 0.26 0.03 -0.01 -0.01 -0.05 0.02 0.04 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 14 and mass 27.97693 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 77.99572 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 48.51533 630.35522 636.88701 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.78529 0.13740 0.13600 Rotational constants (GHZ): 37.19940 2.86305 2.83369 Zero-point vibrational energy 144496.2 (Joules/Mol) 34.53542 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.87 79.65 82.31 834.98 1030.61 (Kelvin) 1047.50 1080.57 1085.12 1386.96 1387.92 1395.11 1398.95 1407.67 1507.60 1634.31 3206.64 3209.32 3216.47 3222.73 3241.38 3249.07 Zero-point correction= 0.055036 (Hartree/Particle) Thermal correction to Energy= 0.061201 Thermal correction to Enthalpy= 0.062145 Thermal correction to Gibbs Free Energy= 0.024665 Sum of electronic and zero-point Energies= -657.832771 Sum of electronic and thermal Energies= -657.826606 Sum of electronic and thermal Enthalpies= -657.825662 Sum of electronic and thermal Free Energies= -657.863142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.404 18.670 78.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.977 Rotational 0.889 2.981 23.103 Vibrational 36.627 12.709 16.802 Vibration 1 0.594 1.982 5.427 Vibration 2 0.596 1.975 4.616 Vibration 3 0.596 1.975 4.551 Vibration 4 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.451544D-11 -11.345300 -26.123519 Total V=0 0.931768D+14 13.969308 32.165520 Vib (Bot) 0.667665D-23 -23.175442 -53.363426 Vib (Bot) 1 0.563236D+01 0.750690 1.728528 Vib (Bot) 2 0.373217D+01 0.571961 1.316989 Vib (Bot) 3 0.361059D+01 0.557578 1.283870 Vib (Bot) 4 0.262486D+00 -0.580894 -1.337557 Vib (V=0) 0.137774D+03 2.139167 4.925613 Vib (V=0) 1 0.615451D+01 0.789193 1.817185 Vib (V=0) 2 0.426551D+01 0.629971 1.450562 Vib (V=0) 3 0.414504D+01 0.617529 1.421913 Vib (V=0) 4 0.106471D+01 0.027232 0.062704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270746D+08 7.432561 17.114105 Rotational 0.249793D+05 4.397580 10.125802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000007848 -0.000010993 0.000016657 2 1 0.000001781 0.000002544 -0.000001217 3 1 0.000003994 0.000001690 -0.000006720 4 1 -0.000000469 0.000001865 -0.000002725 5 8 0.000003860 -0.000002988 -0.000004414 6 14 -0.000004803 0.000020786 -0.000002190 7 1 0.000003141 -0.000007213 -0.000001440 8 1 0.000001297 -0.000002506 0.000001778 9 1 -0.000000953 -0.000003184 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020786 RMS 0.000006485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008851 RMS 0.000004101 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. ITU= 0 Eigenvalues --- 0.00007 0.00082 0.00530 0.07429 0.07442 Eigenvalues --- 0.07533 0.07539 0.12504 0.13236 0.13316 Eigenvalues --- 0.13550 0.13955 0.14610 0.18252 0.18292 Eigenvalues --- 0.18435 0.18470 0.18955 0.19080 0.33219 Eigenvalues --- 0.35604 Angle between quadratic step and forces= 63.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084339 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81040 0.00000 0.00000 0.00001 0.00001 2.81042 R2 2.80292 0.00001 0.00000 0.00003 0.00003 2.80295 R3 2.81040 0.00000 0.00000 0.00001 0.00001 2.81042 R4 3.11491 -0.00001 0.00000 0.00007 0.00007 3.11498 R5 3.11491 -0.00001 0.00000 0.00007 0.00007 3.11498 R6 2.80292 0.00001 0.00000 0.00003 0.00003 2.80295 R7 2.81040 0.00000 0.00000 0.00001 0.00001 2.81042 R8 2.81040 0.00000 0.00000 0.00001 0.00001 2.81042 A1 1.90455 0.00000 0.00000 -0.00001 -0.00001 1.90454 A2 1.89500 0.00000 0.00000 -0.00001 -0.00001 1.89499 A3 1.93140 0.00000 0.00000 0.00005 0.00005 1.93145 A4 1.90455 0.00000 0.00000 -0.00001 -0.00001 1.90454 A5 1.89663 0.00000 0.00000 -0.00007 -0.00007 1.89656 A6 1.93140 0.00000 0.00000 0.00005 0.00005 1.93145 A7 2.67046 -0.00001 0.00000 -0.00150 -0.00150 2.66896 A8 1.89663 0.00000 0.00000 -0.00007 -0.00007 1.89656 A9 1.93140 0.00000 0.00000 0.00005 0.00005 1.93145 A10 1.93140 0.00000 0.00000 0.00005 0.00005 1.93145 A11 1.90455 0.00000 0.00000 -0.00001 -0.00001 1.90454 A12 1.90455 0.00000 0.00000 -0.00001 -0.00001 1.90454 A13 1.89500 0.00000 0.00000 -0.00001 -0.00001 1.89499 D1 1.05070 0.00000 0.00000 0.00003 0.00003 1.05073 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05070 0.00000 0.00000 -0.00003 -0.00003 -1.05073 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05070 0.00000 0.00000 -0.00003 -0.00003 -1.05073 D6 1.05070 0.00000 0.00000 0.00003 0.00003 1.05073 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-7.182219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4832 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4872 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6483 -DE/DX = 0.0 ! ! R5 R(5,6) 1.6483 -DE/DX = 0.0 ! ! R6 R(6,7) 1.4832 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1228 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5752 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6612 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1228 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.6688 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6612 -DE/DX = 0.0 ! ! A7 A(1,5,6) 153.0061 -DE/DX = 0.0 ! ! A8 A(5,6,7) 108.6688 -DE/DX = 0.0 ! ! A9 A(5,6,8) 110.6612 -DE/DX = 0.0 ! ! A10 A(5,6,9) 110.6612 -DE/DX = 0.0 ! ! A11 A(7,6,8) 109.1228 -DE/DX = 0.0 ! ! A12 A(7,6,9) 109.1228 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.5752 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.2005 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -60.2005 -DE/DX = 0.0 ! ! D4 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,5,6,8) -60.2005 -DE/DX = 0.0 ! ! D6 D(1,5,6,9) 60.2005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|H6O1Si2|NJ916|09 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|Si,-0.401842736,0.4336776614,1 .093301007|H,0.1335535371,1.3871381877,2.1012854457|H,0.3994587062,0.5 40520108,-0.1502853429|H,-1.8124119636,0.8000815466,0.796971089|O,-0.3 078741859,-1.1149209743,1.6501112216|Si,-0.6651930551,-2.3142010395,2. 7229933161|H,0.0063678855,-3.5611111239,2.2822808658|H,-0.1871145131,- 1.9588114526,4.0856774036|H,-2.1330800139,-2.5458680937,2.7813630469|| Version=EM64W-G09RevD.01|State=1-A1|HF=-657.887807|RMSD=2.665e-009|RMS F=6.485e-006|ZeroPoint=0.0550357|Thermal=0.0612009|Dipole=-0.0856424,0 .0662914,0.0979368|DipoleDeriv=1.22719,-0.0424269,0.036851,0.0607811,2 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Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 18:30:53 2017.